#------------------------------------------------------------------------------ #$Date: 2019-10-28 07:23:29 +0000 (Mon, 28 Oct 2019) $ #$Revision: 219800 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003084.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_2003084 loop_ _publ_author_name 'Krebs, Frederik C.' 'Laursen, Bo W.' 'Johannsen, Ib' 'Faldt, Andr\'e' 'Bechgaard, Klaus' 'Jacobsen, Claus S.' 'Thorup, Niels' 'Boubekeur, Kamal' _publ_section_title ; The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions ; _journal_coden_ASTM ASBSDK _journal_issue 3 _journal_name_full ; Acta Crystallographica, Section B: Structural Science ; _journal_page_first 410 _journal_page_last 423 _journal_paper_doi 10.1107/S0108768198016140 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety '2(C19 H9 O3), Cl14 Mo6' _chemical_formula_sum 'C38 H18 Cl14 Mo6 O6' _chemical_formula_weight 1642.46 _chemical_name_systematic ; Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.93(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.205(4) _cell_length_b 13.540(3) _cell_length_c 18.679(4) _cell_measurement_temperature 120(2) _cell_volume 4560.3(18) _computing_cell_refinement 'SAINT Siemens' _computing_data_collection 'SMART Siemens' _computing_data_reduction 'SAINT Siemens' _computing_molecular_graphics 'SHELXTL (Sheldrick)' _computing_publication_material 'XCIF (Sheldrick)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.478 _diffrn_measured_fraction_theta_max 0.478 _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method 'omega scan, frame data integration' _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 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 23431 _diffrn_reflns_theta_full 26.32 _diffrn_reflns_theta_max 26.32 _diffrn_reflns_theta_min 1.88 _exptl_absorpt_coefficient_mu 2.468 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_correction_T_min 0.776 _exptl_absorpt_correction_type empirical _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 3136 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.379 _refine_diff_density_min -1.210 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 289 _refine_ls_number_reflns 4631 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.0221 _refine_ls_shift/su_max 0.010 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+4.5834P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0563 _reflns_number_gt 4029 _reflns_number_total 4631 _reflns_threshold_expression >2sigma(I) _cod_data_source_file os0007.cif _cod_data_source_block 9 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+4.5834P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+4.5834P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 2019-10-23 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C19 H9 Cl7 Mo3 O3' _cod_original_formula_weight 821.23 _cod_original_formula_moiety 'C19 H9 O3,Cl7 Mo3' _cod_original_formula_units_Z 8 _cod_original_cell_volume 4560.3(16) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2003084 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mo1 0.050872(12) 0.519055(16) 0.421732(11) 0.00874(6) Uani d . 1 . . Mo Mo2 -0.088778(12) 0.522183(16) 0.441491(11) 0.00876(6) Uani d . 1 . . Mo Mo3 -0.007917(12) 0.366634(16) 0.478971(11) 0.00892(6) Uani d . 1 . . Mo Cl1 0.11919(4) 0.54599(5) 0.32044(3) 0.01566(14) Uani d . 1 . . Cl Cl2 -0.20765(3) 0.55673(5) 0.36800(3) 0.01437(13) Uani d . 1 . . Cl Cl3 -0.02055(4) 0.19090(5) 0.45114(4) 0.01621(14) Uani d . 1 . . Cl Cl4 -0.02895(3) 0.66392(5) 0.38961(3) 0.01189(13) Uani d . 1 . . Cl Cl5 -0.13876(3) 0.37565(5) 0.49929(3) 0.01174(13) Uani d . 1 . . Cl Cl6 0.12389(3) 0.36952(4) 0.46138(3) 0.01160(13) Uani d . 1 . . Cl Cl7 -0.04240(3) 0.41385(5) 0.35073(3) 0.01179(13) Uani d . 1 . . Cl O1 -0.29081(10) 0.36002(13) 0.59683(10) 0.0146(4) Uani d . 1 . . O O2 -0.37390(11) 0.66348(14) 0.69485(10) 0.0167(4) Uani d . 1 . . O O3 -0.38274(10) 0.35869(14) 0.82754(10) 0.0153(4) Uani d . 1 . . O C1 -0.35013(14) 0.4602(2) 0.70579(14) 0.0129(5) Uani d . 1 . . C C2 -0.33433(14) 0.5109(2) 0.64497(14) 0.0135(5) Uani d . 1 . . C C3 -0.30655(14) 0.4590(2) 0.58929(14) 0.0142(6) Uani d . 1 . . C C4 -0.29515(15) 0.5081(2) 0.52694(15) 0.0172(6) Uani d . 1 . . C H4 -0.2793 0.4744 0.4885 0.021 Uiso calc . 1 . . H C5 -0.30814(15) 0.6098(2) 0.52334(15) 0.0177(6) Uani d . 1 . . C H5 -0.3001 0.6430 0.4816 0.021 Uiso calc . 1 . . H C6 -0.33248(15) 0.6641(2) 0.57888(15) 0.0175(6) Uani d . 1 . . C H6 -0.3386 0.7322 0.5752 0.021 Uiso calc . 1 . . H C7 -0.34714(14) 0.6135(2) 0.63956(14) 0.0145(5) Uani d . 1 . . C C8 -0.37924(15) 0.5109(2) 0.76055(14) 0.0127(5) Uani d . 1 . . C C9 -0.39032(15) 0.6136(2) 0.75494(14) 0.0146(6) Uani d . 1 . . C C10 -0.41693(16) 0.6648(2) 0.81001(15) 0.0191(6) Uani d . 1 . . C H10 -0.4232 0.7329 0.8078 0.023 Uiso calc . 1 . . H C11 -0.43409(16) 0.6105(2) 0.86891(15) 0.0196(6) Uani d . 1 . . C H11 -0.4527 0.6445 0.9058 0.024 Uiso calc . 1 . . H C12 -0.42508(16) 0.5082(2) 0.87612(15) 0.0170(6) Uani d . 1 . . C H12 -0.4382 0.4748 0.9160 0.020 Uiso calc . 1 . . H C13 -0.39594(15) 0.4586(2) 0.82168(15) 0.0140(5) Uani d . 1 . . C C14 -0.33509(14) 0.3594(2) 0.71291(14) 0.0133(5) Uani d . 1 . . C C15 -0.35026(15) 0.3097(2) 0.77502(14) 0.0143(5) Uani d . 1 . . C C16 -0.33338(15) 0.2107(2) 0.78344(15) 0.0169(6) Uani d . 1 . . C H16 -0.3439 0.1760 0.8237 0.020 Uiso calc . 1 . . H C17 -0.30006(15) 0.1646(2) 0.72952(15) 0.0163(6) Uani d . 1 . . C H17 -0.2880 0.0980 0.7352 0.020 Uiso calc . 1 . . H C18 -0.28375(15) 0.2126(2) 0.66731(15) 0.0166(6) Uani d . 1 . . C H18 -0.2607 0.1794 0.6330 0.020 Uiso calc . 1 . . H C19 -0.30282(14) 0.3101(2) 0.65858(14) 0.0142(6) Uani d . 1 . . C 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 0.00966(11) 0.00890(12) 0.00809(11) 0.00078(8) 0.00280(8) 0.00075(8) Mo2 0.00910(11) 0.00898(12) 0.00841(11) 0.00116(8) 0.00194(9) 0.00080(8) Mo3 0.01010(11) 0.00791(11) 0.00914(11) 0.00078(8) 0.00268(9) 0.00043(8) Cl1 0.0183(3) 0.0175(3) 0.0127(3) -0.0004(3) 0.0076(3) 0.0012(2) Cl2 0.0125(3) 0.0172(3) 0.0131(3) 0.0030(3) 0.0005(2) 0.0001(2) Cl3 0.0196(3) 0.0102(3) 0.0195(3) 0.0002(3) 0.0049(3) -0.0019(3) Cl4 0.0135(3) 0.0109(3) 0.0116(3) 0.0018(2) 0.0030(2) 0.0032(2) Cl5 0.0114(3) 0.0114(3) 0.0128(3) -0.0012(2) 0.0030(2) 0.0002(2) Cl6 0.0119(3) 0.0120(3) 0.0116(3) 0.0026(2) 0.0038(2) 0.0003(2) Cl7 0.0131(3) 0.0131(3) 0.0094(3) 0.0002(2) 0.0019(2) -0.0014(2) O1 0.0171(10) 0.0153(10) 0.0121(9) 0.0011(8) 0.0044(8) -0.0003(7) O2 0.0227(10) 0.0142(10) 0.0141(9) 0.0060(8) 0.0059(8) 0.0022(8) O3 0.0203(10) 0.0151(10) 0.0115(9) -0.0008(8) 0.0065(8) 0.0005(7) C1 0.0081(12) 0.0176(14) 0.0123(13) 0.0001(10) -0.0013(10) 0.0003(10) C2 0.0097(12) 0.0182(14) 0.0123(13) 0.0006(11) 0.0005(10) 0.0009(11) C3 0.0117(13) 0.0164(14) 0.0138(13) -0.0011(11) -0.0013(11) 0.0013(10) C4 0.0138(13) 0.0252(15) 0.0129(14) 0.0037(12) 0.0031(11) 0.0008(11) C5 0.0150(13) 0.0257(15) 0.0129(13) 0.0045(12) 0.0039(11) 0.0080(12) C6 0.0147(13) 0.0187(15) 0.0191(14) 0.0046(11) 0.0024(11) 0.0055(11) C7 0.0112(13) 0.0184(14) 0.0138(13) 0.0024(11) 0.0018(10) 0.0007(11) C8 0.0117(13) 0.0149(14) 0.0113(13) 0.0016(10) 0.0008(10) 0.0006(10) C9 0.0138(13) 0.0173(14) 0.0130(13) 0.0025(11) 0.0028(11) 0.0028(11) C10 0.0211(15) 0.0167(14) 0.0196(15) 0.0067(12) 0.0035(12) 0.0005(12) C11 0.0208(15) 0.0235(16) 0.0152(14) 0.0041(12) 0.0048(12) -0.0042(12) C12 0.0167(14) 0.0214(15) 0.0139(13) -0.0008(12) 0.0056(11) 0.0016(11) C13 0.0127(13) 0.0147(14) 0.0146(13) -0.0009(11) 0.0014(11) -0.0001(10) C14 0.0122(13) 0.0141(13) 0.0135(13) -0.0017(10) 0.0013(10) -0.0007(10) C15 0.0142(13) 0.0172(14) 0.0111(12) -0.0024(11) 0.0006(10) -0.0023(11) C16 0.0193(14) 0.0149(14) 0.0165(14) -0.0039(11) 0.0021(11) 0.0010(11) C17 0.0173(14) 0.0113(13) 0.0191(14) 0.0002(11) -0.0013(11) -0.0024(11) C18 0.0175(14) 0.0164(14) 0.0154(13) 0.0007(11) 0.0000(11) -0.0049(11) C19 0.0127(13) 0.0184(14) 0.0110(12) -0.0020(11) -0.0001(10) -0.0004(11) 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' Cl Cl 0.1484 0.1585 '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 Cl1 Mo1 Cl7 . . 93.24(3) Cl1 Mo1 Cl4 . . 92.23(3) Cl7 Mo1 Cl4 . . 89.41(3) Cl1 Mo1 Cl5 . 5_566 91.11(3) Cl7 Mo1 Cl5 . 5_566 175.61(2) Cl4 Mo1 Cl5 . 5_566 89.86(3) Cl1 Mo1 Cl6 . . 92.53(3) Cl7 Mo1 Cl6 . . 89.42(3) Cl4 Mo1 Cl6 . . 175.15(2) Cl5 Mo1 Cl6 5_566 . 90.95(3) Cl1 Mo1 Mo2 . 5_566 134.31(2) Cl7 Mo1 Mo2 . 5_566 118.23(3) Cl4 Mo1 Mo2 . 5_566 118.37(2) Cl5 Mo1 Mo2 5_566 5_566 58.54(2) Cl6 Mo1 Mo2 . 5_566 58.33(2) Cl1 Mo1 Mo3 . 5_566 134.27(2) Cl7 Mo1 Mo3 . 5_566 118.24(2) Cl4 Mo1 Mo3 . 5_566 58.55(2) Cl5 Mo1 Mo3 5_566 5_566 57.88(2) Cl6 Mo1 Mo3 . 5_566 118.15(2) Mo2 Mo1 Mo3 5_566 5_566 59.855(14) Cl1 Mo1 Mo2 . . 135.90(3) Cl7 Mo1 Mo2 . . 58.27(2) Cl4 Mo1 Mo2 . . 58.025(18) Cl5 Mo1 Mo2 5_566 . 117.85(2) Cl6 Mo1 Mo2 . . 117.52(2) Mo2 Mo1 Mo2 5_566 . 89.78(3) Mo3 Mo1 Mo2 5_566 . 59.98(2) Cl1 Mo1 Mo3 . . 135.85(2) Cl7 Mo1 Mo3 . . 58.22(2) Cl4 Mo1 Mo3 . . 117.76(2) Cl5 Mo1 Mo3 5_566 . 118.54(2) Cl6 Mo1 Mo3 . . 57.79(2) Mo2 Mo1 Mo3 5_566 . 60.022(15) Mo3 Mo1 Mo3 5_566 . 89.87(2) Mo2 Mo1 Mo3 . . 59.742(14) Cl2 Mo2 Cl4 . . 92.01(2) Cl2 Mo2 Cl7 . . 95.05(3) Cl4 Mo2 Cl7 . . 88.92(3) Cl2 Mo2 Cl6 . 5_566 90.01(3) Cl4 Mo2 Cl6 . 5_566 89.98(3) Cl7 Mo2 Cl6 . 5_566 174.86(2) Cl2 Mo2 Cl5 . . 92.74(2) Cl4 Mo2 Cl5 . . 175.23(2) Cl7 Mo2 Cl5 . . 90.25(3) Cl6 Mo2 Cl5 5_566 . 90.43(3) Cl2 Mo2 Mo3 . . 136.77(2) Cl4 Mo2 Mo3 . . 118.00(2) Cl7 Mo2 Mo3 . . 58.17(2) Cl6 Mo2 Mo3 5_566 . 118.23(2) Cl5 Mo2 Mo3 . . 57.79(2) Cl2 Mo2 Mo1 . 5_566 133.18(3) Cl4 Mo2 Mo1 . 5_566 118.58(2) Cl7 Mo2 Mo1 . 5_566 118.28(2) Cl6 Mo2 Mo1 5_566 5_566 58.122(19) Cl5 Mo2 Mo1 . 5_566 57.919(19) Mo3 Mo2 Mo1 . 5_566 60.140(16) Cl2 Mo2 Mo3 . 5_566 133.09(2) Cl4 Mo2 Mo3 . 5_566 58.490(19) Cl7 Mo2 Mo3 . 5_566 117.59(2) Cl6 Mo2 Mo3 5_566 5_566 57.76(2) Cl5 Mo2 Mo3 . 5_566 118.00(2) Mo3 Mo2 Mo3 . 5_566 90.09(2) Mo1 Mo2 Mo3 5_566 5_566 60.11(2) Cl2 Mo2 Mo1 . . 136.54(2) Cl4 Mo2 Mo1 . . 57.867(19) Cl7 Mo2 Mo1 . . 57.64(2) Cl6 Mo2 Mo1 5_566 . 117.71(3) Cl5 Mo2 Mo1 . . 117.91(2) Mo3 Mo2 Mo1 . . 60.140(12) Mo1 Mo2 Mo1 5_566 . 90.22(3) Mo3 Mo2 Mo1 5_566 . 59.962(16) Cl3 Mo3 Cl5 . . 90.94(2) Cl3 Mo3 Cl6 . . 92.97(2) Cl5 Mo3 Cl6 . . 176.07(2) Cl3 Mo3 Cl7 . . 92.40(2) Cl5 Mo3 Cl7 . . 90.84(4) Cl6 Mo3 Cl7 . . 89.34(3) Cl3 Mo3 Cl4 . 5_566 93.02(2) Cl5 Mo3 Cl4 . 5_566 89.50(4) Cl6 Mo3 Cl4 . 5_566 89.95(4) Cl7 Mo3 Cl4 . 5_566 174.56(2) Cl3 Mo3 Mo2 . . 134.18(2) Cl5 Mo3 Mo2 . . 58.682(18) Cl6 Mo3 Mo2 . . 118.335(19) Cl7 Mo3 Mo2 . . 58.23(2) Cl4 Mo3 Mo2 5_566 . 117.66(2) Cl3 Mo3 Mo1 . 5_566 134.37(2) Cl5 Mo3 Mo1 . 5_566 58.14(2) Cl6 Mo3 Mo1 . 5_566 118.45(3) Cl7 Mo3 Mo1 . 5_566 118.20(2) Cl4 Mo3 Mo1 5_566 5_566 57.687(19) Mo2 Mo3 Mo1 . 5_566 60.003(16) Cl3 Mo3 Mo2 . 5_566 135.90(2) Cl5 Mo3 Mo2 . 5_566 118.19(2) Cl6 Mo3 Mo2 . 5_566 58.41(2) Cl7 Mo3 Mo2 . 5_566 117.50(3) Cl4 Mo3 Mo2 5_566 5_566 57.79(2) Mo2 Mo3 Mo2 . 5_566 89.91(2) Mo1 Mo3 Mo2 5_566 5_566 60.054(16) Cl3 Mo3 Mo1 . . 135.49(2) Cl5 Mo3 Mo1 . . 118.78(2) Cl6 Mo3 Mo1 . . 58.230(19) Cl7 Mo3 Mo1 . . 57.65(2) Cl4 Mo3 Mo1 5_566 . 117.63(2) Mo2 Mo3 Mo1 . . 60.118(16) Mo1 Mo3 Mo1 5_566 . 90.13(2) Mo2 Mo3 Mo1 5_566 . 59.865(14) Mo1 Cl4 Mo2 . . 64.11(2) Mo1 Cl4 Mo3 . 5_566 63.77(2) Mo2 Cl4 Mo3 . 5_566 63.72(2) Mo3 Cl5 Mo1 . 5_566 63.98(2) Mo3 Cl5 Mo2 . . 63.53(2) Mo1 Cl5 Mo2 5_566 . 63.54(2) Mo3 Cl6 Mo1 . . 63.979(19) Mo3 Cl6 Mo2 . 5_566 63.83(3) Mo1 Cl6 Mo2 . 5_566 63.55(2) Mo1 Cl7 Mo3 . . 64.13(2) Mo1 Cl7 Mo2 . . 64.09(2) Mo3 Cl7 Mo2 . . 63.60(2) C3 O1 C19 . . 120.6(2) C9 O2 C7 . . 120.5(2) C15 O3 C13 . . 120.2(2) C2 C1 C8 . . 119.8(2) C2 C1 C14 . . 120.1(2) C8 C1 C14 . . 120.1(2) C1 C2 C3 . . 119.6(2) C1 C2 C7 . . 119.6(2) C3 C2 C7 . . 120.8(2) O1 C3 C4 . . 120.1(2) O1 C3 C2 . . 120.2(2) C4 C3 C2 . . 119.7(3) C3 C4 C5 . . 118.1(3) C6 C5 C4 . . 123.6(3) C7 C6 C5 . . 117.8(3) C6 C7 O2 . . 120.0(2) C6 C7 C2 . . 119.9(3) O2 C7 C2 . . 120.1(2) C1 C8 C9 . . 119.8(2) C1 C8 C13 . . 119.4(2) C9 C8 C13 . . 120.8(2) C10 C9 O2 . . 119.9(2) C10 C9 C8 . . 120.1(3) O2 C9 C8 . . 120.0(2) C9 C10 C11 . . 117.6(3) C10 C11 C12 . . 124.2(3) C13 C12 C11 . . 117.5(3) O3 C13 C12 . . 119.9(2) O3 C13 C8 . . 120.2(2) C12 C13 C8 . . 119.9(2) C15 C14 C1 . . 119.4(2) C15 C14 C19 . . 121.2(2) C1 C14 C19 . . 119.4(2) O3 C15 C16 . . 119.7(2) O3 C15 C14 . . 120.6(2) C16 C15 C14 . . 119.7(2) C15 C16 C17 . . 117.8(3) C16 C17 C18 . . 123.7(3) C19 C18 C17 . . 117.9(3) C18 C19 O1 . . 120.3(2) C18 C19 C14 . . 119.7(3) O1 C19 C14 . . 120.0(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Mo1 Cl1 . 2.4309(9) Mo1 Cl7 . 2.4596(8) Mo1 Cl4 . 2.4655(7) Mo1 Cl5 5_566 2.4735(8) Mo1 Cl6 . 2.4785(7) Mo1 Mo2 5_566 2.6133(7) Mo1 Mo3 5_566 2.6168(5) Mo1 Mo2 . 2.6192(6) Mo1 Mo3 . 2.6198(5) Mo2 Cl2 . 2.4427(10) Mo2 Cl4 . 2.4698(8) Mo2 Cl7 . 2.4765(8) Mo2 Cl6 5_566 2.4841(8) Mo2 Cl5 . 2.4902(8) Mo2 Mo3 . 2.6093(5) Mo2 Mo1 5_566 2.6132(7) Mo2 Mo3 5_566 2.6174(7) Mo3 Cl3 . 2.4397(8) Mo3 Cl5 . 2.4662(8) Mo3 Cl6 . 2.4667(8) Mo3 Cl7 . 2.4750(8) Mo3 Cl4 5_566 2.4886(8) Mo3 Mo1 5_566 2.6168(5) Mo3 Mo2 5_566 2.6174(7) Cl4 Mo3 5_566 2.4886(8) Cl5 Mo1 5_566 2.4733(9) Cl6 Mo2 5_566 2.4841(7) O1 C3 . 1.374(3) O1 C19 . 1.380(3) O2 C9 . 1.378(3) O2 C7 . 1.379(3) O3 C15 . 1.383(3) O3 C13 . 1.376(3) C1 C2 . 1.391(4) C1 C8 . 1.396(4) C1 C14 . 1.394(4) C2 C3 . 1.406(4) C2 C7 . 1.410(4) C3 C4 . 1.381(4) C4 C5 . 1.398(4) C5 C6 . 1.393(4) C6 C7 . 1.382(4) C8 C9 . 1.406(4) C8 C13 . 1.412(4) C9 C10 . 1.382(4) C10 C11 . 1.394(4) C11 C12 . 1.400(4) C12 C13 . 1.384(4) C14 C15 . 1.401(4) C14 C19 . 1.409(4) C15 C16 . 1.379(4) C16 C17 . 1.393(4) C17 C18 . 1.399(4) C18 C19 . 1.369(4)