#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:24:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206116.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_7206116
loop_
_publ_author_name
'Užarević, Krunoslav'
'Rubčić, Mirta'
'Radić, Maja'
'Puškarić, Andreas'
'Cindrić, Marina'
_publ_section_title
;
 Mechanosensitive metal--ligand bonds in the design of new coordination
 compounds
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4314
_journal_paper_doi               10.1039/c0ce00807a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H28 Mo2 N6 O10'
_chemical_formula_sum            'C36 H28 Mo2 N6 O10'
_chemical_formula_weight         896.52
_chemical_name_common
;
(4,4'-bipyridine)bis(cis-dioxo(N-3-methoxysalicylidene -2-
amino-3-hydroxypyridine))dimolybdenum(VI)
;
_chemical_name_systematic
;
(4,4'-bipyridine)bis(cis-dioxo(N-3-methoxysalicylidene
-2-amino-3-hydroxypyridine))dimolybdenum(VI)
;
_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                108.490(5)
_cell_angle_beta                 94.104(4)
_cell_angle_gamma                113.811(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7871(6)
_cell_length_b                   12.8269(7)
_cell_length_c                   13.8071(6)
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.5379
_cell_measurement_theta_min      4.0975
_cell_volume                     1762.67(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18949
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0396
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                6320
_reflns_number_total             9792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00807a.txt
_cod_data_source_block           I(Bp)
_cod_database_code               7206116
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
C112 C 0.6124(4) -0.2618(4) -0.0644(3) 0.0533(10) Uani 1 1 d . . .
H112 H 0.6147 -0.2362 -0.1204 0.064 Uiso 1 1 calc R . .
C110 C 0.6887(4) -0.3514(4) 0.0370(3) 0.0569(11) Uani 1 1 d . . .
H110 H 0.7417 -0.3860 0.0482 0.068 Uiso 1 1 calc R . .
C111 C 0.6915(4) -0.3122(4) -0.0458(3) 0.0640(12) Uani 1 1 d . . .
H111 H 0.7469 -0.3198 -0.0891 0.077 Uiso 1 1 calc R . .
Mo12 Mo 0.83728(3) 0.78137(3) 0.68925(2) 0.03267(8) Uani 1 1 d . . .
Mo11 Mo 0.28623(3) -0.28708(3) 0.14131(2) 0.03183(8) Uani 1 1 d . . .
C17 C 0.5288(3) -0.2488(3) 0.0006(2) 0.0378(8) Uani 1 1 d . . .
N4 N 0.6954(3) 0.5627(3) 0.5808(2) 0.0373(6) Uani 1 1 d . . .
O24 O 0.8147(2) 0.7946(2) 0.55348(16) 0.0364(5) Uani 1 1 d . . .
O23 O 0.8701(2) 0.6980(2) 0.77873(16) 0.0365(5) Uani 1 1 d . . .
O13 O 0.1695(2) -0.2164(2) 0.11894(17) 0.0382(5) Uani 1 1 d . . .
N3 N 0.4080(3) -0.0705(3) 0.2566(2) 0.0354(6) Uani 1 1 d . . .
O12 O 0.2488(2) -0.3066(2) 0.25280(17) 0.0427(6) Uani 1 1 d . . .
O15 O 0.5996(3) -0.3740(3) 0.1864(2) 0.0564(7) Uani 1 1 d . . .
O21 O 0.9597(2) 0.9236(2) 0.75618(18) 0.0475(6) Uani 1 1 d . . .
C22 C 0.9537(3) 0.6508(3) 0.7652(2) 0.0353(7) Uani 1 1 d . . .
O14 O 0.4566(2) -0.2733(2) 0.15545(17) 0.0396(6) Uani 1 1 d . . .
N12 N 0.3552(3) -0.1982(3) 0.02334(19) 0.0329(6) Uani 1 1 d . . .
O22 O 0.7058(2) 0.7850(2) 0.72762(18) 0.0472(6) Uani 1 1 d . . .
C33 C 0.5178(3) 0.1793(3) 0.3870(3) 0.0354(7) Uani 1 1 d . . .
C12 C 0.1804(3) -0.1591(3) 0.0515(2) 0.0333(7) Uani 1 1 d . . .
N21 N 1.0939(3) 0.6086(3) 0.6570(2) 0.0515(8) Uani 1 1 d . . .
O25 O 0.7692(3) 0.9014(3) 0.43423(19) 0.0509(7) Uani 1 1 d . . .
C31 C 0.5098(3) 0.0133(3) 0.2414(3) 0.0389(8) Uani 1 1 d . . .
H31 H 0.5440 -0.0133 0.1854 0.047 Uiso 1 1 calc R . .
O11 O 0.2087(3) -0.4282(2) 0.04364(19) 0.0482(6) Uani 1 1 d . . .
C18 C 0.5286(3) -0.2877(3) 0.0857(2) 0.0350(7) Uani 1 1 d . . .
C43 C 0.5743(3) 0.3105(3) 0.4544(3) 0.0375(7) Uani 1 1 d . . .
N22 N 0.9706(3) 0.7058(3) 0.6181(2) 0.0354(6) Uani 1 1 d . . .
C29 C 0.8576(3) 0.8610(3) 0.4135(2) 0.0384(8) Uani 1 1 d . . .
C26 C 1.0111(3) 0.7092(3) 0.5341(3) 0.0409(8) Uani 1 1 d . . .
H26 H 1.0667 0.6752 0.5160 0.049 Uiso 1 1 calc R . .
N11 N 0.2971(3) -0.0942(3) -0.0728(2) 0.0450(7) Uani 1 1 d . . .
C28 C 0.8846(3) 0.8067(3) 0.4813(2) 0.0335(7) Uani 1 1 d . . .
C11 C 0.2774(3) -0.1466(3) -0.0023(2) 0.0333(7) Uani 1 1 d . . .
C16 C 0.4456(3) -0.1997(3) -0.0226(2) 0.0365(7) Uani 1 1 d . . .
H16 H 0.4578 -0.1668 -0.0743 0.044 Uiso 1 1 calc R . .
C45 C 0.6664(4) 0.5228(4) 0.4767(3) 0.0508(10) Uani 1 1 d . . .
H45 H 0.6866 0.5810 0.4460 0.061 Uiso 1 1 calc R . .
C35 C 0.3624(3) -0.0275(3) 0.3388(3) 0.0436(8) Uani 1 1 d . . .
H35 H 0.2917 -0.0838 0.3518 0.052 Uiso 1 1 calc R . .
C27 C 0.9764(3) 0.7615(3) 0.4674(3) 0.0402(8) Uani 1 1 d . . .
C23 C 0.9836(3) 0.5983(3) 0.8295(3) 0.0420(8) Uani 1 1 d . . .
H23 H 0.9467 0.5941 0.8863 0.050 Uiso 1 1 calc R . .
C15 C 0.2158(4) -0.0508(4) -0.0906(3) 0.0515(10) Uani 1 1 d . . .
H15 H 0.2252 -0.0149 -0.1404 0.062 Uiso 1 1 calc R . .
C21 C 1.0108(3) 0.6520(3) 0.6803(3) 0.0380(8) Uani 1 1 d . . .
C113 C 0.6669(4) -0.4396(4) 0.2017(3) 0.0646(12) Uani 1 1 d . . .
H11A H 0.6530 -0.4571 0.2637 0.097 Uiso 1 1 calc R . .
H11B H 0.7563 -0.3907 0.2097 0.097 Uiso 1 1 calc R . .
H11C H 0.6370 -0.5154 0.1421 0.097 Uiso 1 1 calc R . .
C34 C 0.4129(4) 0.0931(3) 0.4041(3) 0.0448(9) Uani 1 1 d . . .
H34 H 0.3772 0.1172 0.4598 0.054 Uiso 1 1 calc R . .
C211 C 1.0100(4) 0.8231(4) 0.3189(3) 0.0558(11) Uani 1 1 d . . .
H211 H 1.0512 0.8282 0.2644 0.067 Uiso 1 1 calc R . .
C13 C 0.0997(4) -0.1107(4) 0.0328(3) 0.0457(9) Uani 1 1 d . . .
H13 H 0.0346 -0.1150 0.0681 0.055 Uiso 1 1 calc R . .
C19 C 0.6084(3) -0.3398(3) 0.1028(3) 0.0422(8) Uani 1 1 d . . .
C44 C 0.6082(4) 0.4009(4) 0.4123(3) 0.0514(10) Uani 1 1 d . . .
H44 H 0.5913 0.3784 0.3398 0.062 Uiso 1 1 calc R . .
C41 C 0.6552(4) 0.4761(4) 0.6211(3) 0.0501(9) Uani 1 1 d . . .
H41 H 0.6680 0.5016 0.6937 0.060 Uiso 1 1 calc R . .
C24 C 1.0701(4) 0.5521(4) 0.8072(3) 0.0520(10) Uani 1 1 d . . .
H24 H 1.0927 0.5163 0.8492 0.062 Uiso 1 1 calc R . .
C212 C 1.0371(4) 0.7703(4) 0.3840(3) 0.0495(9) Uani 1 1 d . . .
H212 H 1.0964 0.7398 0.3728 0.059 Uiso 1 1 calc R . .
C32 C 0.5669(3) 0.1361(3) 0.3029(3) 0.0433(8) Uani 1 1 d . . .
H32 H 0.6380 0.1903 0.2887 0.052 Uiso 1 1 calc R . .
C210 C 0.9217(4) 0.8687(4) 0.3343(3) 0.0488(9) Uani 1 1 d . . .
H210 H 0.9051 0.9052 0.2902 0.059 Uiso 1 1 calc R . .
C42 C 0.5965(4) 0.3526(4) 0.5631(3) 0.0545(10) Uani 1 1 d . . .
H42 H 0.5714 0.2968 0.5962 0.065 Uiso 1 1 calc R . .
C25 C 1.1226(4) 0.5594(4) 0.7221(3) 0.0563(11) Uani 1 1 d . . .
H25 H 1.1814 0.5285 0.7089 0.068 Uiso 1 1 calc R . .
C14 C 0.1183(4) -0.0559(4) -0.0396(3) 0.0515(10) Uani 1 1 d . . .
H14 H 0.0654 -0.0225 -0.0540 0.062 Uiso 1 1 calc R . .
C213 C 0.7310(4) 0.9490(4) 0.3651(3) 0.0623(12) Uani 1 1 d . . .
H21A H 0.6678 0.9738 0.3887 0.093 Uiso 1 1 calc R . .
H21B H 0.6958 0.8866 0.2956 0.093 Uiso 1 1 calc R . .
H21C H 0.8035 1.0189 0.3644 0.093 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'
O O 0.0106 0.0060 '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'
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
C111 C112 C17 120.6(4) . . ?
C111 C112 H112 119.7 . . ?
C17 C112 H112 119.7 . . ?
C19 C110 C111 120.8(3) . . ?
C19 C110 H110 119.6 . . ?
C111 C110 H110 119.6 . . ?
C112 C111 C110 120.4(3) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
O22 Mo12 O21 106.65(13) . . ?
O22 Mo12 O24 101.62(10) . . ?
O21 Mo12 O24 98.09(11) . . ?
O22 Mo12 O23 96.68(10) . . ?
O21 Mo12 O23 97.99(10) . . ?
O24 Mo12 O23 150.98(9) . . ?
O22 Mo12 N22 160.29(12) . . ?
O21 Mo12 N22 92.24(11) . . ?
O24 Mo12 N22 80.73(9) . . ?
O23 Mo12 N22 74.66(9) . . ?
O22 Mo12 N4 85.40(12) . . ?
O21 Mo12 N4 167.79(11) . . ?
O24 Mo12 N4 80.99(9) . . ?
O23 Mo12 N4 78.22(9) . . ?
N22 Mo12 N4 75.57(10) . . ?
O11 Mo11 O12 106.16(12) . . ?
O11 Mo11 O14 98.65(11) . . ?
O12 Mo11 O14 102.01(10) . . ?
O11 Mo11 O13 99.95(11) . . ?
O12 Mo11 O13 96.78(10) . . ?
O14 Mo11 O13 148.64(10) . . ?
O11 Mo11 N12 91.04(11) . . ?
O12 Mo11 N12 162.06(11) . . ?
O14 Mo11 N12 79.86(9) . . ?
O13 Mo11 N12 74.78(9) . . ?
O11 Mo11 N3 169.64(10) . . ?
O12 Mo11 N3 84.13(10) . . ?
O14 Mo11 N3 79.99(10) . . ?
O13 Mo11 N3 77.20(9) . . ?
N12 Mo11 N3 78.60(9) . . ?
C112 C17 C18 118.2(3) . . ?
C112 C17 C16 119.2(3) . . ?
C18 C17 C16 122.6(3) . . ?
C45 N4 C41 115.9(3) . . ?
C45 N4 Mo12 121.2(2) . . ?
C41 N4 Mo12 122.6(2) . . ?
C28 O24 Mo12 135.8(2) . . ?
C22 O23 Mo12 121.95(18) . . ?
C12 O13 Mo11 121.49(19) . . ?
C31 N3 C35 115.8(3) . . ?
C31 N3 Mo11 126.4(2) . . ?
C35 N3 Mo11 117.5(2) . . ?
C19 O15 C113 118.2(3) . . ?
O23 C22 C23 123.3(3) . . ?
O23 C22 C21 118.7(3) . . ?
C23 C22 C21 118.0(3) . . ?
C18 O14 Mo11 132.7(2) . . ?
C16 N12 C11 121.3(3) . . ?
C16 N12 Mo11 127.2(2) . . ?
C11 N12 Mo11 111.31(19) . . ?
C34 C33 C32 117.0(3) . . ?
C34 C33 C43 121.3(3) . . ?
C32 C33 C43 121.6(3) . . ?
O13 C12 C13 123.0(3) . . ?
O13 C12 C11 119.3(3) . . ?
C13 C12 C11 117.7(3) . . ?
C21 N21 C25 115.3(3) . . ?
C29 O25 C213 118.2(3) . . ?
N3 C31 C32 124.0(3) . . ?
N3 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
O14 C18 C19 117.0(3) . . ?
O14 C18 C17 122.6(3) . . ?
C19 C18 C17 120.4(3) . . ?
C42 C43 C44 115.7(3) . . ?
C42 C43 C33 123.0(3) . . ?
C44 C43 C33 121.4(3) . . ?
C26 N22 C21 120.4(3) . . ?
C26 N22 Mo12 128.2(2) . . ?
C21 N22 Mo12 111.3(2) . . ?
O25 C29 C210 125.8(3) . . ?
O25 C29 C28 115.1(3) . . ?
C210 C29 C28 119.0(3) . . ?
N22 C26 C27 124.3(3) . . ?
N22 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C11 N11 C15 115.4(3) . . ?
O24 C28 C27 122.8(3) . . ?
O24 C28 C29 117.0(3) . . ?
C27 C28 C29 120.1(3) . . ?
N11 C11 C12 125.4(3) . . ?
N11 C11 N12 121.6(3) . . ?
C12 C11 N12 113.1(3) . . ?
N12 C16 C17 124.1(3) . . ?
N12 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
N4 C45 C44 123.7(3) . . ?
N4 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
N3 C35 C34 124.2(3) . . ?
N3 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C212 C27 C28 118.2(3) . . ?
C212 C27 C26 118.6(3) . . ?
C28 C27 C26 123.3(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N11 C15 C14 123.7(3) . . ?
N11 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N21 C21 C22 125.3(3) . . ?
N21 C21 N22 121.7(3) . . ?
C22 C21 N22 113.0(3) . . ?
O15 C113 H11A 109.5 . . ?
O15 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
O15 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C212 C211 C210 120.2(3) . . ?
C212 C211 H211 119.9 . . ?
C210 C211 H211 119.9 . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
O15 C19 C110 125.3(3) . . ?
O15 C19 C18 115.1(3) . . ?
C110 C19 C18 119.6(3) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N4 C41 C42 124.4(3) . . ?
N4 C41 H41 117.8 . . ?
C42 C41 H41 117.8 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C211 C212 C27 121.1(4) . . ?
C211 C212 H212 119.4 . . ?
C27 C212 H212 119.4 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C29 C210 C211 121.3(3) . . ?
C29 C210 H210 119.3 . . ?
C211 C210 H210 119.3 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
N21 C25 C24 123.9(3) . . ?
N21 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
O25 C213 H21A 109.5 . . ?
O25 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
O25 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
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
C112 C111 1.382(5) . ?
C112 C17 1.403(4) . ?
C112 H112 0.9300 . ?
C110 C19 1.377(5) . ?
C110 C111 1.384(6) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
Mo12 O22 1.687(2) . ?
Mo12 O21 1.696(3) . ?
Mo12 O24 1.944(2) . ?
Mo12 O23 1.981(2) . ?
Mo12 N22 2.285(3) . ?
Mo12 N4 2.469(3) . ?
Mo11 O11 1.694(2) . ?
Mo11 O12 1.697(2) . ?
Mo11 O14 1.933(2) . ?
Mo11 O13 1.983(2) . ?
Mo11 N12 2.287(2) . ?
Mo11 N3 2.442(3) . ?
C17 C18 1.415(4) . ?
C17 C16 1.429(4) . ?
N4 C45 1.328(4) . ?
N4 C41 1.332(4) . ?
O24 C28 1.345(3) . ?
O23 C22 1.344(4) . ?
O13 C12 1.341(3) . ?
N3 C31 1.333(4) . ?
N3 C35 1.346(4) . ?
O15 C19 1.355(4) . ?
O15 C113 1.418(4) . ?
C22 C23 1.376(4) . ?
C22 C21 1.394(4) . ?
O14 C18 1.346(4) . ?
N12 C16 1.282(4) . ?
N12 C11 1.414(4) . ?
C33 C34 1.382(5) . ?
C33 C32 1.392(4) . ?
C33 C43 1.468(5) . ?
C12 C13 1.379(4) . ?
C12 C11 1.391(4) . ?
N21 C21 1.322(4) . ?
N21 C25 1.344(5) . ?
O25 C29 1.350(4) . ?
O25 C213 1.420(4) . ?
C31 C32 1.366(5) . ?
C31 H31 0.9300 . ?
C18 C19 1.401(4) . ?
C43 C42 1.388(5) . ?
C43 C44 1.390(5) . ?
N22 C26 1.293(4) . ?
N22 C21 1.420(4) . ?
C29 C210 1.380(4) . ?
C29 C28 1.417(4) . ?
C26 C27 1.424(5) . ?
C26 H26 0.9300 . ?
N11 C11 1.331(4) . ?
N11 C15 1.333(4) . ?
C28 C27 1.416(5) . ?
C16 H16 0.9300 . ?
C45 C44 1.368(5) . ?
C45 H45 0.9300 . ?
C35 C34 1.363(5) . ?
C35 H35 0.9300 . ?
C27 C212 1.409(4) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C15 C14 1.380(5) . ?
C15 H15 0.9300 . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C34 H34 0.9300 . ?
C211 C212 1.373(5) . ?
C211 C210 1.384(5) . ?
C211 H211 0.9300 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C44 H44 0.9300 . ?
C41 C42 1.364(5) . ?
C41 H41 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C212 H212 0.9300 . ?
C32 H32 0.9300 . ?
C210 H210 0.9300 . ?
C42 H42 0.9300 . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
