#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015116.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_7015116
loop_
_publ_author_name
'Sarma, Monima'
'Chatterjee, Tanmay'
'Das, Samar K.'
_publ_section_title
;
 Bringing an important macrocycle into a polyoxometalate matrix:
 synthesis, crystal structure, spectroscopy and electrochemistry of
 [Co(III)(transdiene)(Cl)2]2[Mo6O19],
 [Ni(II)(transdiene)][W6O19]·DMSO·DCM and
 [Zn(II)(transdsiene)(Cl)]2[W6O19].
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2954
_journal_page_last               2966
_journal_paper_doi               10.1039/c0dt01208d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C16 H32 Cl2 Co N4), Mo6 O19'
_chemical_formula_sum            'C32 H64 Cl4 Co2 Mo6 N8 O19'
_chemical_formula_weight         1700.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                107.9180(10)
_cell_angle_beta                 101.7540(10)
_cell_angle_gamma                95.4500(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7302(8)
_cell_length_b                   11.3642(8)
_cell_length_c                   11.7568(9)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.50
_cell_volume                     1316.23(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12640
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0326
_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)+(0.0401P)²+1.2951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3980
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01208d.txt
_cod_data_source_block           Co-TDE-Cl2-Mo6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1316.22(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015116
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1550(4) 0.2733(4) 1.0072(4) 0.0419(10) Uani 1 1 d . . .
H1A H 1.2326 0.3342 1.0529 0.050 Uiso 1 1 calc R . .
H1B H 1.1790 0.1907 0.9809 0.050 Uiso 1 1 calc R . .
C2 C 1.0600(4) 0.2757(4) 1.0879(4) 0.0399(10) Uani 1 1 d . . .
H2A H 1.0798 0.2215 1.1363 0.048 Uiso 1 1 calc R . .
H2B H 1.0678 0.3604 1.1443 0.048 Uiso 1 1 calc R . .
C3 C 0.8325(4) 0.2267(4) 1.0602(4) 0.0377(9) Uani 1 1 d . . .
C4 C 0.6962(4) 0.1911(4) 0.9845(4) 0.0448(11) Uani 1 1 d . . .
H4A H 0.6715 0.2635 0.9642 0.054 Uiso 1 1 calc R . .
H4B H 0.6416 0.1730 1.0355 0.054 Uiso 1 1 calc R . .
C5 C 0.6667(4) 0.0798(4) 0.8651(4) 0.0405(10) Uani 1 1 d . . .
C6 C 0.7178(5) 0.0280(4) 0.6549(4) 0.0497(11) Uani 1 1 d . . .
H6A H 0.6270 0.0012 0.6131 0.060 Uiso 1 1 calc R . .
H6B H 0.7548 -0.0452 0.6610 0.060 Uiso 1 1 calc R . .
C7 C 0.7873(5) 0.0920(5) 0.5846(4) 0.0503(12) Uani 1 1 d . . .
H7A H 0.8134 0.0293 0.5210 0.060 Uiso 1 1 calc R . .
H7B H 0.7287 0.1355 0.5445 0.060 Uiso 1 1 calc R . .
C8 C 0.9735(5) 0.2432(4) 0.6223(4) 0.0469(11) Uani 1 1 d . . .
C9 C 1.0842(5) 0.3427(5) 0.7053(4) 0.0521(12) Uani 1 1 d . . .
H9A H 1.0495 0.4175 0.7408 0.063 Uiso 1 1 calc R . .
H9B H 1.1381 0.3627 0.6546 0.063 Uiso 1 1 calc R . .
C10 C 1.1714(4) 0.3152(5) 0.8110(4) 0.0479(11) Uani 1 1 d . . .
C11 C 0.8500(5) 0.2585(5) 1.1962(4) 0.0530(12) Uani 1 1 d . . .
H11A H 0.8479 0.1829 1.2165 0.080 Uiso 1 1 calc R . .
H11B H 0.7818 0.3009 1.2211 0.080 Uiso 1 1 calc R . .
H11C H 0.9317 0.3122 1.2384 0.080 Uiso 1 1 calc R . .
C12 C 0.7144(5) -0.0338(4) 0.8907(5) 0.0508(12) Uani 1 1 d . . .
H12A H 0.7011 -0.1016 0.8142 0.076 Uiso 1 1 calc R . .
H12B H 0.6675 -0.0592 0.9429 0.076 Uiso 1 1 calc R . .
H12C H 0.8049 -0.0124 0.9309 0.076 Uiso 1 1 calc R . .
C13 C 0.5208(4) 0.0483(5) 0.8082(5) 0.0574(13) Uani 1 1 d . . .
H13A H 0.4917 0.1183 0.7880 0.086 Uiso 1 1 calc R . .
H13B H 0.4772 0.0305 0.8662 0.086 Uiso 1 1 calc R . .
H13C H 0.5022 -0.0239 0.7347 0.086 Uiso 1 1 calc R . .
C14 C 0.9499(6) 0.2239(6) 0.4872(4) 0.0745(17) Uani 1 1 d . . .
H14A H 1.0067 0.1708 0.4524 0.112 Uiso 1 1 calc R . .
H14B H 0.9661 0.3035 0.4758 0.112 Uiso 1 1 calc R . .
H14C H 0.8619 0.1851 0.4470 0.112 Uiso 1 1 calc R . .
C15 C 1.2822(5) 0.4254(5) 0.8767(5) 0.0695(16) Uani 1 1 d . . .
H15A H 1.2481 0.5003 0.9095 0.104 Uiso 1 1 calc R . .
H15B H 1.3302 0.4367 0.8191 0.104 Uiso 1 1 calc R . .
H15C H 1.3381 0.4087 0.9427 0.104 Uiso 1 1 calc R . .
C16 C 1.2246(5) 0.1953(5) 0.7614(5) 0.0648(15) Uani 1 1 d . . .
H16A H 1.2778 0.1782 0.8287 0.097 Uiso 1 1 calc R . .
H16B H 1.2752 0.2054 0.7055 0.097 Uiso 1 1 calc R . .
H16C H 1.1543 0.1267 0.7189 0.097 Uiso 1 1 calc R . .
H1 H 1.071(4) 0.373(4) 0.926(4) 0.027(11) Uiso 1 1 d . . .
H3 H 0.697(4) 0.174(4) 0.760(4) 0.050(15) Uiso 1 1 d . . .
N1 N 1.0906(3) 0.3041(3) 0.8992(3) 0.0334(8) Uani 1 1 d . . .
N2 N 0.9265(3) 0.2328(3) 1.0097(3) 0.0314(7) Uani 1 1 d . . .
N3 N 0.7336(3) 0.1202(3) 0.7787(3) 0.0348(8) Uani 1 1 d . . .
N4 N 0.9016(3) 0.1822(3) 0.6666(3) 0.0373(8) Uani 1 1 d . . .
O1 O 0.5151(4) 0.8146(3) 0.4145(3) 0.0648(10) Uani 1 1 d . . .
O2 O 0.6885(3) 0.6680(3) 0.4977(3) 0.0458(7) Uani 1 1 d . . .
O3 O 0.5155(3) 0.7402(3) 0.6246(3) 0.0447(7) Uani 1 1 d . . .
O4 O 0.5107(3) 0.6982(3) 0.8486(3) 0.0569(9) Uani 1 1 d . . .
O5 O 0.3259(3) 0.5701(3) 0.6267(3) 0.0447(7) Uani 1 1 d . . .
O6 O 0.5000 0.5000 0.5000 0.0292(8) Uani 1 2 d S . .
O7 O 0.1147(3) 0.4572(3) 0.4152(3) 0.0602(9) Uani 1 1 d . . .
O8 O 0.3132(3) 0.3870(3) 0.2986(2) 0.0434(7) Uani 1 1 d . . .
O9 O 0.3273(3) 0.6299(3) 0.4277(3) 0.0461(7) Uani 1 1 d . . .
O10 O 0.4964(3) 0.5551(3) 0.2967(3) 0.0452(7) Uani 1 1 d . . .
Cl1 Cl 0.98871(13) 0.02202(13) 0.81470(12) 0.0631(3) Uani 1 1 d . . .
Cl2 Cl 0.84068(11) 0.39245(11) 0.86083(10) 0.0469(3) Uani 1 1 d . . .
Co1 Co 0.91453(5) 0.20738(5) 0.83829(4) 0.02873(13) Uani 1 1 d . . .
Mo1 Mo 0.51182(4) 0.68103(4) 0.44896(4) 0.04223(12) Uani 1 1 d . . .
Mo2 Mo 0.50303(4) 0.61636(4) 0.70081(3) 0.03873(11) Uani 1 1 d . . .
Mo3 Mo 0.27627(3) 0.47471(4) 0.44735(3) 0.04033(12) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 C1 C2 107.5(3) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 109.9(3) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 120.8(4) . . ?
N2 C3 C11 123.2(4) . . ?
C4 C3 C11 116.0(4) . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 H4A 108.0 . . ?
C5 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C5 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
N3 C5 C4 106.7(3) . . ?
N3 C5 C12 111.7(4) . . ?
C4 C5 C12 110.1(4) . . ?
N3 C5 C13 109.2(4) . . ?
C4 C5 C13 109.6(4) . . ?
C12 C5 C13 109.5(4) . . ?
N3 C6 C7 107.0(4) . . ?
N3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
N3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
N4 C7 C6 111.4(3) . . ?
N4 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 C9 120.7(4) . . ?
N4 C8 C14 122.9(5) . . ?
C9 C8 C14 116.3(4) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C8 C9 H9B 107.8 . . ?
C10 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
N1 C10 C16 111.6(4) . . ?
N1 C10 C15 109.2(4) . . ?
C16 C10 C15 109.9(4) . . ?
N1 C10 C9 107.0(4) . . ?
C16 C10 C9 110.2(4) . . ?
C15 C10 C9 108.8(4) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 C10 116.2(3) . . ?
C1 N1 Co1 107.7(2) . . ?
C10 N1 Co1 120.8(3) . . ?
C1 N1 H1 107(3) . . ?
C10 N1 H1 106(3) . . ?
Co1 N1 H1 97(3) . . ?
C3 N2 C2 119.5(3) . . ?
C3 N2 Co1 126.6(3) . . ?
C2 N2 Co1 113.5(2) . . ?
C6 N3 C5 117.0(3) . . ?
C6 N3 Co1 108.2(3) . . ?
C5 N3 Co1 120.1(3) . . ?
C6 N3 H3 100(3) . . ?
C5 N3 H3 108(3) . . ?
Co1 N3 H3 101(3) . . ?
C8 N4 C7 119.9(4) . . ?
C8 N4 Co1 126.6(3) . . ?
C7 N4 Co1 113.2(3) . . ?
Mo1 O2 Mo3 116.20(14) . 2_666 ?
Mo2 O3 Mo1 116.82(14) . . ?
Mo2 O5 Mo3 116.48(14) . . ?
Mo1 O6 Mo1 180.0 2_666 . ?
Mo1 O6 Mo2 90.234(15) 2_666 2_666 ?
Mo1 O6 Mo2 89.767(14) . 2_666 ?
Mo1 O6 Mo2 89.766(15) 2_666 . ?
Mo1 O6 Mo2 90.232(14) . . ?
Mo2 O6 Mo2 180.0 2_666 . ?
Mo1 O6 Mo3 89.901(14) 2_666 2_666 ?
Mo1 O6 Mo3 90.100(14) . 2_666 ?
Mo2 O6 Mo3 89.981(13) 2_666 2_666 ?
Mo2 O6 Mo3 90.021(13) . 2_666 ?
Mo1 O6 Mo3 90.101(14) 2_666 . ?
Mo1 O6 Mo3 89.898(14) . . ?
Mo2 O6 Mo3 90.019(13) 2_666 . ?
Mo2 O6 Mo3 89.979(13) . . ?
Mo3 O6 Mo3 179.998(1) 2_666 . ?
Mo3 O8 Mo2 117.06(13) . 2_666 ?
Mo3 O9 Mo1 116.68(14) . . ?
Mo1 O10 Mo2 116.58(14) . 2_666 ?
N2 Co1 N4 179.70(14) . . ?
N2 Co1 N1 83.93(13) . . ?
N4 Co1 N1 96.29(14) . . ?
N2 Co1 N3 95.89(14) . . ?
N4 Co1 N3 83.88(15) . . ?
N1 Co1 N3 176.42(15) . . ?
N2 Co1 Cl2 89.66(10) . . ?
N4 Co1 Cl2 90.14(11) . . ?
N1 Co1 Cl2 87.81(11) . . ?
N3 Co1 Cl2 88.62(11) . . ?
N2 Co1 Cl1 90.64(10) . . ?
N4 Co1 Cl1 89.56(11) . . ?
N1 Co1 Cl1 92.14(11) . . ?
N3 Co1 Cl1 91.43(11) . . ?
Cl2 Co1 Cl1 179.68(5) . . ?
O1 Mo1 O10 104.01(15) . . ?
O1 Mo1 O2 104.39(16) . . ?
O10 Mo1 O2 89.85(13) . . ?
O1 Mo1 O9 101.93(16) . . ?
O10 Mo1 O9 87.38(13) . . ?
O2 Mo1 O9 153.42(13) . . ?
O1 Mo1 O3 102.52(15) . . ?
O10 Mo1 O3 153.27(12) . . ?
O2 Mo1 O3 86.73(13) . . ?
O9 Mo1 O3 84.01(12) . . ?
O1 Mo1 O6 177.54(13) . . ?
O10 Mo1 O6 77.44(9) . . ?
O2 Mo1 O6 77.52(9) . . ?
O9 Mo1 O6 76.07(9) . . ?
O3 Mo1 O6 75.94(9) . . ?
O4 Mo2 O5 104.17(14) . . ?
O4 Mo2 O3 104.34(16) . . ?
O5 Mo2 O3 90.71(13) . . ?
O4 Mo2 O10 102.57(15) . 2_666 ?
O5 Mo2 O10 87.95(14) . 2_666 ?
O3 Mo2 O10 152.54(12) . 2_666 ?
O4 Mo2 O8 102.42(14) . 2_666 ?
O5 Mo2 O8 153.23(12) . 2_666 ?
O3 Mo2 O8 85.60(13) . 2_666 ?
O10 Mo2 O8 83.40(13) 2_666 2_666 ?
O4 Mo2 O6 177.56(13) . . ?
O5 Mo2 O6 77.78(9) . . ?
O3 Mo2 O6 76.98(9) . . ?
O10 Mo2 O6 75.93(8) 2_666 . ?
O8 Mo2 O6 75.55(8) 2_666 . ?
O7 Mo3 O8 104.71(14) . . ?
O7 Mo3 O9 103.85(16) . . ?
O8 Mo3 O9 90.95(13) . . ?
O7 Mo3 O2 102.80(15) . 2_666 ?
O8 Mo3 O2 87.81(13) . 2_666 ?
O9 Mo3 O2 152.73(12) . 2_666 ?
O7 Mo3 O5 102.26(14) . . ?
O8 Mo3 O5 152.86(12) . . ?
O9 Mo3 O5 85.53(13) . . ?
O2 Mo3 O5 83.31(13) 2_666 . ?
O7 Mo3 O6 177.70(11) . . ?
O8 Mo3 O6 77.37(8) . . ?
O9 Mo3 O6 76.99(9) . . ?
O2 Mo3 O6 76.16(8) 2_666 . ?
O5 Mo3 O6 75.62(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.474(5) . ?
C1 C2 1.524(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.480(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.277(5) . ?
C3 C4 1.493(6) . ?
C3 C11 1.494(5) . ?
C4 C5 1.524(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.509(5) . ?
C5 C12 1.524(6) . ?
C5 C13 1.532(6) . ?
C6 N3 1.475(5) . ?
C6 C7 1.512(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.469(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.277(5) . ?
C8 C9 1.496(7) . ?
C8 C14 1.498(6) . ?
C9 C10 1.529(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.506(5) . ?
C10 C16 1.522(7) . ?
C10 C15 1.526(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 Co1 1.965(3) . ?
N1 H1 0.82(4) . ?
N2 Co1 1.921(3) . ?
N3 Co1 1.973(3) . ?
N3 H3 0.82(5) . ?
N4 Co1 1.923(3) . ?
O1 Mo1 1.686(3) . ?
O2 Mo1 1.899(3) . ?
O2 Mo3 1.963(3) 2_666 ?
O3 Mo2 1.895(3) . ?
O3 Mo1 1.956(3) . ?
O4 Mo2 1.680(3) . ?
O5 Mo2 1.871(3) . ?
O5 Mo3 1.983(3) . ?
O6 Mo1 2.3129(4) 2_666 ?
O6 Mo1 2.3130(4) . ?
O6 Mo2 2.3158(4) 2_666 ?
O6 Mo2 2.3159(4) . ?
O6 Mo3 2.3200(4) 2_666 ?
O6 Mo3 2.3201(4) . ?
O7 Mo3 1.676(3) . ?
O8 Mo3 1.869(3) . ?
O8 Mo2 1.974(3) 2_666 ?
O9 Mo3 1.893(3) . ?
O9 Mo1 1.952(3) . ?
O10 Mo1 1.881(3) . ?
O10 Mo2 1.959(3) 2_666 ?
Cl1 Co1 2.2796(15) . ?
Cl2 Co1 2.2762(12) . ?
Mo2 O10 1.959(3) 2_666 ?
Mo2 O8 1.974(3) 2_666 ?
Mo3 O2 1.963(3) 2_666 ?
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
C15 H15B O10 0.96 2.53 3.463(6) 164.1 2_766
C14 H14B O7 0.96 2.61 3.460(7) 148.2 1_655
C13 H13C O3 0.96 2.63 3.491(6) 149.9 1_545
C12 H12A O3 0.96 2.69 3.498(6) 142.6 1_545
C11 H11B O5 0.96 2.50 3.391(5) 154.8 2_667
C11 H11C O7 0.96 2.55 3.467(6) 159.6 1_656
