#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/49/2204946.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2204946 loop_ _publ_author_name 'Li-Juan Chen' 'Chang-Kun Xia' 'Quan-Zheng Zhang' 'Can-Zhong Lu' _publ_section_title ; Bis[2-(4-pyridinio)-1H-benzimidazolium] hexacosaoxooctamolybdenum(VI) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m92 _journal_page_last m94 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '(C12 H11 N3)2 [Mo8 O26]' _chemical_formula_moiety '2C12 H11 N3 2+, Mo8 O26 4-' _chemical_formula_sum 'C24 H22 Mo8 N6 O26' _chemical_formula_weight 1578.00 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 97.434(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.304(3) _cell_length_b 9.485(3) _cell_length_c 17.835(5) _cell_measurement_reflns_used 5270 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4835 _cell_measurement_theta_min 2.0203 _cell_volume 1896.1(9) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku Corporation, 2002)' _computing_data_reduction CrystalClear _computing_molecular_graphics SHELXL97 _computing_publication_material 'SHELXTL (Sheldrick, 1995)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 14.6306 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method '\w scan' _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 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 14344 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.44 _diffrn_standards_decay_% none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_number none _exptl_absorpt_coefficient_mu 2.664 _exptl_absorpt_correction_T_max 0.766 _exptl_absorpt_correction_T_min 0.683 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrystalClear; Rigaku, 2002)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.764 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1504 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.866 _refine_diff_density_min -2.900 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 289 _refine_ls_number_reflns 4335 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0427 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+5.8052P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1073 _refine_ls_wR_factor_ref 0.1136 _reflns_number_gt 3867 _reflns_number_total 4335 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob6451.cif _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2204946 loop_ _chemical_name_systematic ; bis[2-(4-pyridinio)-1H-benzimidazolium] hexacosaoxooctamolybdenum(VI) ; loop_ _symmetry_equiv_pos_as_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_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Mo1 0.08527(4) 0.20725(5) 0.11005(3) 0.02921(13) Uani d . 1 Mo Mo2 -0.07505(4) 0.14690(5) -0.04739(2) 0.02545(13) Uani d . 1 Mo Mo3 -0.15054(4) -0.01806(5) 0.11830(3) 0.02886(13) Uani d . 1 Mo Mo4 -0.31705(5) -0.07244(7) -0.04252(3) 0.04438(17) Uani d . 1 Mo C1 -0.4557(5) 0.1538(7) -0.5952(4) 0.0399(14) Uani d . 1 C C2 -0.5482(6) 0.1996(8) -0.6487(4) 0.0511(18) Uani d . 1 C H2A -0.6090 0.2573 -0.6359 0.061 Uiso calc R 1 H C3 -0.5445(7) 0.1548(9) -0.7211(4) 0.060(2) Uani d . 1 C H3A -0.6054 0.1819 -0.7585 0.073 Uiso calc R 1 H C4 -0.4535(7) 0.0705(8) -0.7410(4) 0.0543(18) Uani d . 1 C H4A -0.4552 0.0429 -0.7912 0.065 Uiso calc R 1 H C5 -0.3611(7) 0.0267(7) -0.6891(4) 0.0488(16) Uani d . 1 C H5A -0.2995 -0.0288 -0.7026 0.059 Uiso calc R 1 H C6 -0.3645(5) 0.0695(6) -0.6150(3) 0.0346(12) Uani d . 1 C C7 -0.3309(5) 0.1043(6) -0.4917(3) 0.0313(11) Uani d . 1 C C8 -0.2761(5) 0.0923(5) -0.4127(3) 0.0317(11) Uani d . 1 C C9 -0.1731(6) 0.0122(7) -0.3965(3) 0.0413(14) Uani d . 1 C H9A -0.1397 -0.0323 -0.4352 0.050 Uiso calc R 1 H C10 -0.1211(6) -0.0008(7) -0.3231(4) 0.0459(16) Uani d . 1 C H10A -0.0521 -0.0541 -0.3115 0.055 Uiso calc R 1 H C11 -0.2691(7) 0.1387(7) -0.2816(4) 0.0485(16) Uani d . 1 C H11A -0.3016 0.1792 -0.2414 0.058 Uiso calc R 1 H C12 -0.3243(6) 0.1573(7) -0.3545(4) 0.0426(14) Uani d . 1 C H12A -0.3925 0.2125 -0.3642 0.051 Uiso calc R 1 H N1 -0.4317(4) 0.1727(6) -0.5173(3) 0.0399(12) Uani d . 1 N H1A -0.4747 0.2206 -0.4901 0.048 Uiso calc R 1 H N2 -0.2888(4) 0.0437(5) -0.5492(3) 0.0345(10) Uani d . 1 N H2B -0.2241 -0.0048 -0.5462 0.041 Uiso calc R 1 H N3 -0.1702(5) 0.0634(5) -0.2686(3) 0.0436(13) Uani d . 1 N H3B -0.1361 0.0557 -0.2228 0.052 Uiso calc R 1 H O1 -0.4517(4) -0.0113(9) -0.0827(3) 0.089(2) Uani d . 1 O O2 -0.1654(4) 0.0796(5) 0.1958(2) 0.0452(11) Uani d . 1 O O3 0.0564(4) 0.2433(5) 0.1990(2) 0.0429(10) Uani d . 1 O O4 0.1123(4) 0.3670(4) 0.0713(3) 0.0481(11) Uani d . 1 O O5 -0.0442(4) 0.3071(4) -0.0798(2) 0.0419(10) Uani d . 1 O O6 0.2408(3) 0.1304(5) 0.1290(2) 0.0377(9) Uani d . 1 O O7 -0.1765(4) -0.1853(5) 0.1438(3) 0.0457(11) Uani d . 1 O O8 -0.2291(3) 0.1276(4) -0.0751(2) 0.0361(9) Uani d . 1 O O9 -0.2928(3) 0.0231(5) 0.0521(2) 0.0377(9) Uani d . 1 O O10 -0.0293(3) 0.0259(4) -0.12942(19) 0.0268(7) Uani d . 1 O O11 0.0986(3) 0.0833(4) -0.00075(19) 0.0255(7) Uani d . 1 O O12 -0.0808(3) 0.1821(4) 0.0588(2) 0.0281(8) Uani d . 1 O O13 -0.3462(6) -0.2377(6) -0.0121(3) 0.0775(19) Uani d . 1 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo1 0.0299(3) 0.0288(2) 0.0278(2) -0.00825(18) -0.00072(18) -0.00357(17) Mo2 0.0245(2) 0.0249(2) 0.0259(2) 0.00281(17) -0.00101(17) 0.00143(15) Mo3 0.0214(2) 0.0380(3) 0.0269(2) -0.00321(18) 0.00246(17) -0.00148(17) Mo4 0.0251(3) 0.0731(4) 0.0350(3) -0.0183(3) 0.0041(2) -0.0125(3) C1 0.030(3) 0.047(3) 0.041(3) -0.003(3) -0.001(2) 0.015(3) C2 0.031(3) 0.072(5) 0.048(4) 0.006(3) -0.003(3) 0.024(3) C3 0.050(4) 0.070(5) 0.054(4) -0.013(4) -0.020(4) 0.027(4) C4 0.069(5) 0.047(4) 0.043(4) -0.010(4) -0.008(3) 0.007(3) C5 0.058(4) 0.045(4) 0.040(3) 0.003(3) -0.006(3) -0.001(3) C6 0.037(3) 0.032(3) 0.033(3) -0.001(2) -0.003(2) 0.007(2) C7 0.028(3) 0.033(3) 0.031(3) 0.002(2) 0.000(2) 0.007(2) C8 0.036(3) 0.024(2) 0.034(3) -0.001(2) -0.001(2) 0.005(2) C9 0.043(3) 0.047(3) 0.032(3) 0.012(3) -0.004(3) 0.002(2) C10 0.049(4) 0.046(4) 0.038(3) 0.008(3) -0.008(3) -0.001(3) C11 0.061(4) 0.054(4) 0.030(3) 0.011(3) 0.007(3) -0.001(3) C12 0.042(3) 0.046(4) 0.039(3) 0.011(3) 0.005(3) 0.002(3) N1 0.030(2) 0.056(3) 0.033(3) 0.016(2) 0.005(2) 0.012(2) N2 0.033(2) 0.033(2) 0.035(2) 0.007(2) -0.006(2) 0.0033(19) N3 0.054(3) 0.039(3) 0.033(3) 0.000(2) -0.012(2) 0.004(2) O1 0.026(2) 0.186(7) 0.052(3) 0.002(3) -0.004(2) -0.036(4) O2 0.036(2) 0.062(3) 0.038(2) 0.000(2) 0.0049(18) -0.011(2) O3 0.046(2) 0.046(2) 0.035(2) -0.008(2) 0.0019(19) -0.0088(18) O4 0.057(3) 0.036(2) 0.050(3) -0.017(2) 0.001(2) 0.0001(19) O5 0.050(3) 0.031(2) 0.044(2) 0.0047(19) 0.004(2) 0.0079(17) O6 0.027(2) 0.054(3) 0.030(2) -0.0095(18) -0.0035(16) -0.0059(17) O7 0.044(2) 0.051(3) 0.042(2) -0.013(2) 0.004(2) 0.0086(19) O8 0.0259(19) 0.044(2) 0.036(2) 0.0088(17) -0.0036(16) 0.0018(17) O9 0.0200(18) 0.054(3) 0.039(2) 0.0002(17) 0.0033(16) -0.0056(18) O10 0.0232(18) 0.0319(18) 0.0242(17) -0.0002(15) -0.0004(14) 0.0001(14) O11 0.0222(17) 0.0262(17) 0.0275(18) -0.0028(14) 0.0012(14) 0.0000(13) O12 0.0270(18) 0.0302(18) 0.0266(18) 0.0021(15) 0.0014(15) -0.0027(14) O13 0.099(4) 0.075(4) 0.067(4) -0.062(3) 0.043(3) -0.027(3) 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' 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 Mo1 O4 . . 105.4(2) no O3 Mo1 O6 . . 101.4(2) no O4 Mo1 O6 . . 101.7(2) no O3 Mo1 O12 . . 99.75(18) no O4 Mo1 O12 . . 97.34(19) no O6 Mo1 O12 . . 146.48(16) no O3 Mo1 O11 . . 160.13(18) no O4 Mo1 O11 . . 94.02(18) no O6 Mo1 O11 . . 78.21(15) no O12 Mo1 O11 . . 73.15(14) no O3 Mo1 O10 . 3 87.94(18) no O4 Mo1 O10 . 3 164.61(18) no O6 Mo1 O10 . 3 82.65(16) no O12 Mo1 O10 . 3 72.41(14) no O11 Mo1 O10 . 3 72.26(12) no O3 Mo1 Mo2 . . 134.71(15) ? O4 Mo1 Mo2 . . 85.07(15) ? O6 Mo1 Mo2 . . 119.78(12) ? O12 Mo1 Mo2 . . 35.01(10) ? O11 Mo1 Mo2 . . 41.57(8) ? O10 Mo1 Mo2 3 . 80.01(8) ? O5 Mo2 O8 . . 103.9(2) no O5 Mo2 O12 . . 102.47(19) no O8 Mo2 O12 . . 97.77(18) no O5 Mo2 O10 . . 100.64(19) no O8 Mo2 O10 . . 94.37(17) no O12 Mo2 O10 . . 150.39(15) no O5 Mo2 O11 . . 99.79(18) no O8 Mo2 O11 . . 156.21(16) no O12 Mo2 O11 . . 79.14(14) no O10 Mo2 O11 . . 78.91(14) no O5 Mo2 O11 . 3 174.52(18) no O8 Mo2 O11 . 3 81.50(16) no O12 Mo2 O11 . 3 77.57(14) no O10 Mo2 O11 . 3 77.67(14) no O11 Mo2 O11 . 3 74.79(14) no O5 Mo2 Mo1 . . 91.21(15) ? O8 Mo2 Mo1 . . 134.05(14) ? O12 Mo2 Mo1 . . 36.28(11) ? O10 Mo2 Mo1 . . 125.55(10) ? O11 Mo2 Mo1 . . 46.65(9) ? O11 Mo2 Mo1 3 . 85.65(8) ? O7 Mo3 O2 . . 104.8(2) no O7 Mo3 O9 . . 101.4(2) no O2 Mo3 O9 . . 103.2(2) no O7 Mo3 O10 . 3 98.46(19) no O2 Mo3 O10 . 3 98.36(18) no O9 Mo3 O10 . 3 145.67(16) no O7 Mo3 O11 . 3 93.79(19) no O2 Mo3 O11 . 3 160.66(19) no O9 Mo3 O11 . 3 77.76(15) no O10 Mo3 O11 3 3 73.21(13) no O7 Mo3 O12 . . 163.35(19) no O2 Mo3 O12 . . 90.07(19) no O9 Mo3 O12 . . 81.99(16) no O10 Mo3 O12 3 . 71.52(13) no O11 Mo3 O12 3 . 70.83(12) no O13 Mo4 O1 . . 104.4(4) no O13 Mo4 O9 . . 99.6(2) no O1 Mo4 O9 . . 103.2(2) no O13 Mo4 O6 . 3 96.7(2) no O1 Mo4 O6 . 3 103.2(2) no O9 Mo4 O6 . 3 144.23(16) no O13 Mo4 O8 . . 165.1(3) no O1 Mo4 O8 . . 90.3(3) no O9 Mo4 O8 . . 79.03(17) no O6 Mo4 O8 3 . 77.14(17) no O13 Mo4 O11 . 3 95.1(2) no O1 Mo4 O11 . 3 160.5(3) no O9 Mo4 O11 . 3 73.86(14) no O6 Mo4 O11 3 3 73.17(14) no O8 Mo4 O11 . 3 70.24(12) no C2 C1 N1 . . 132.5(7) ? C2 C1 C6 . . 121.6(6) ? N1 C1 C6 . . 105.9(5) ? C3 C2 C1 . . 116.1(7) ? C3 C2 H2A . . 122.0 ? C1 C2 H2A . . 122.0 ? C2 C3 C4 . . 122.4(6) ? C2 C3 H3A . . 118.8 ? C4 C3 H3A . . 118.8 ? C5 C4 C3 . . 121.9(7) ? C5 C4 H4A . . 119.0 ? C3 C4 H4A . . 119.0 ? C4 C5 C6 . . 116.3(7) ? C4 C5 H5A . . 121.8 ? C6 C5 H5A . . 121.8 ? N2 C6 C5 . . 131.8(6) ? N2 C6 C1 . . 106.6(5) ? C5 C6 C1 . . 121.6(6) ? N2 C7 N1 . . 108.9(5) ? N2 C7 C8 . . 124.3(5) ? N1 C7 C8 . . 126.8(5) ? C9 C8 C12 . . 119.3(5) ? C9 C8 C7 . . 118.8(5) ? C12 C8 C7 . . 122.0(5) ? C10 C9 C8 . . 119.6(6) ? C10 C9 H9A . . 120.2 ? C8 C9 H9A . . 120.2 ? N3 C10 C9 . . 119.3(6) ? N3 C10 H10A . . 120.3 ? C9 C10 H10A . . 120.3 ? N3 C11 C12 . . 120.2(6) ? N3 C11 H11A . . 119.9 ? C12 C11 H11A . . 119.9 ? C11 C12 C8 . . 118.6(6) ? C11 C12 H12A . . 120.7 ? C8 C12 H12A . . 120.7 ? C7 N1 C1 . . 108.9(5) ? C7 N1 H1A . . 125.5 ? C1 N1 H1A . . 125.5 ? C7 N2 C6 . . 109.7(5) ? C7 N2 H2B . . 125.1 ? C6 N2 H2B . . 125.1 ? C11 N3 C10 . . 123.0(5) ? C11 N3 H3B . . 118.5 ? C10 N3 H3B . . 118.5 ? Mo1 O6 Mo4 . 3 117.7(2) no Mo2 O8 Mo4 . . 118.03(19) no Mo4 O9 Mo3 . . 117.6(2) no Mo2 O10 Mo3 . 3 107.75(16) no Mo2 O10 Mo1 . 3 109.73(16) no Mo3 O10 Mo1 3 3 103.83(15) no Mo2 O11 Mo1 . . 91.78(13) no Mo2 O11 Mo3 . 3 92.91(13) no Mo1 O11 Mo3 . 3 162.03(17) no Mo2 O11 Mo2 . 3 105.21(14) no Mo1 O11 Mo2 . 3 97.77(13) no Mo3 O11 Mo2 3 3 97.72(13) no Mo2 O11 Mo4 . 3 164.61(17) no Mo1 O11 Mo4 . 3 85.88(11) no Mo3 O11 Mo4 3 3 85.01(11) no Mo2 O11 Mo4 3 3 90.18(11) no Mo2 O12 Mo1 . . 108.71(18) no Mo2 O12 Mo3 . . 110.94(16) no Mo1 O12 Mo3 . . 103.85(15) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo1 O3 . 1.695(4) yes Mo1 O4 . 1.709(4) yes Mo1 O6 . 1.893(4) yes Mo1 O12 . 1.993(4) yes Mo1 O11 . 2.321(3) yes Mo1 O10 3 2.338(4) yes Mo1 Mo2 . 3.1906(9) ? Mo2 O5 . 1.679(4) yes Mo2 O8 . 1.757(4) yes Mo2 O12 . 1.932(4) yes Mo2 O10 . 1.980(4) yes Mo2 O11 . 2.118(3) yes Mo2 O11 3 2.374(4) yes Mo3 O7 . 1.687(4) yes Mo3 O2 . 1.689(4) yes Mo3 O9 . 1.909(4) yes Mo3 O10 3 2.018(4) yes Mo3 O11 3 2.333(4) yes Mo3 O12 . 2.360(4) yes Mo4 O13 . 1.705(6) yes Mo4 O1 . 1.698(5) yes Mo4 O9 . 1.904(4) yes Mo4 O6 3 1.941(4) yes Mo4 O8 . 2.253(4) yes Mo4 O11 3 2.492(3) yes C1 C2 . 1.391(8) ? C1 N1 . 1.392(8) ? C1 C6 . 1.385(9) ? C2 C3 . 1.366(11) ? C2 H2A . 0.9300 ? C3 C4 . 1.385(12) ? C3 H3A . 0.9300 ? C4 C5 . 1.368(9) ? C4 H4A . 0.9300 ? C5 C6 . 1.387(9) ? C5 H5A . 0.9300 ? C6 N2 . 1.382(7) ? C7 N2 . 1.317(7) ? C7 N1 . 1.340(7) ? C7 C8 . 1.468(7) ? C8 C9 . 1.389(8) ? C8 C12 . 1.379(8) ? C9 C10 . 1.369(8) ? C9 H9A . 0.9300 ? C10 N3 . 1.327(9) ? C10 H10A . 0.9300 ? C11 N3 . 1.321(9) ? C11 C12 . 1.378(9) ? C11 H11A . 0.9300 ? C12 H12A . 0.9300 ? N1 H1A . 0.8600 ? N2 H2B . 0.8600 ? N3 H3B . 0.8600 ? O6 Mo4 3 1.941(4) ? O10 Mo3 3 2.018(4) ? O10 Mo1 3 2.338(4) ? O11 Mo3 3 2.333(4) ? O11 Mo2 3 2.374(4) ? O11 Mo4 3 2.492(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A O13 2_454 0.86 2.07 2.764(7) 138 N2 H2B O4 2_544 0.86 1.85 2.674(7) 160 N3 H3B O10 . 0.86 1.95 2.794(6) 168