data_Mn3I6(18-crown-6)2 #============================================================================== _audit_contact_author_name 'Claus Feldmann' _publ_contact_author ; Prof. Dr. Clas Feldmann Karlsruhe Institute of Technology (KIT), CS Institut fuer Anorganische Chemie (AOC) Engesserstr. 15, Geb. 30.45 76131 Karlsruhe Deutschland ; _audit_contact_author_email claus.feldmann@kit.edu loop_ _publ_author_name ; Elena Merzlyakova, Silke Wolf, Sergei Lebedkin, B. Lilli Neumeier, Christof Holzer, Willem Klopper, Manfred Kappes, Feldmann, Claus, ; _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. Spek, A.L. (2009), Acta Cryst. D65, 148-155. Spek, A.L. (2015), Acta Cryst. C71, 9-18. ; #============================================================================== _audit_creation_date 2019-11-04 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C12 H24 I Mn O6, C12 H24 I5 Mn2 O6' _chemical_formula_sum 'C24 H48 I6 Mn3 O12' _chemical_formula_weight 1454.84 _chemical_melting_point ? 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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.102(3) _cell_length_b 11.252(2) _cell_length_c 22.748(5) _cell_angle_alpha 90 _cell_angle_beta 91.87(3) _cell_angle_gamma 90 _cell_volume 4374.8(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 19407 _cell_measurement_temperature 213(2) _cell_measurement_theta_max 29.4 _cell_measurement_theta_min 1.44 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 5.133 _exptl_absorpt_correction_T_max 0.397 _exptl_absorpt_correction_T_min 0.122 _exptl_absorpt_correction_type 'numerical' _exptl_absorpt_process_details '(X-RED, Data Reduction Program, Version 1.61.1, Stoe & Cie GmbH, Darmstadt 2014.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 2.17, Stoe & Cie GmbH, Darmstadt 2014.)' _exptl_absorpt_special_details ? _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.209 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2724 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_unetI/netI 0.0518 _diffrn_reflns_Laue_measured_fraction_full 0.922 _diffrn_reflns_Laue_measured_fraction_max 0.902 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 25079 _diffrn_reflns_point_group_measured_fraction_full 0.922 _diffrn_reflns_point_group_measured_fraction_max 0.902 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.442 _diffrn_reflns_theta_min 2.019 _diffrn_ambient_temperature 213(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 0.902 _diffrn_measurement_device_type 'STOE IPDS II' _diffrn_measurement_method 'image plate' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5550 _reflns_number_total 10955 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CELL, SELECT (STOE)' _computing_data_collection 'EXPOSE (STOE)' _computing_data_reduction 'INTEGRATE (STOE)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.985 _refine_diff_density_min -1.010 _refine_diff_density_rms 0.096 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.761 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 10955 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0305 _refine_ls_restrained_S_all 0.761 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.0695 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A, H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.41640(2) 0.65441(3) 0.55927(2) 0.06703(10) Uani 1 1 d . . . . . Mn1 Mn 0.47744(4) 0.62798(6) 0.67067(3) 0.04446(15) Uani 1 1 d . . . . . O1 O 0.5745(2) 0.7742(3) 0.67066(18) 0.0649(10) Uani 1 1 d . . . . . O2 O 0.4316(2) 0.8092(3) 0.69981(19) 0.0767(12) Uani 1 1 d . . . . . O3 O 0.3646(2) 0.6130(4) 0.72327(18) 0.0775(12) Uani 1 1 d . . . . . O4 O 0.4381(2) 0.4363(3) 0.67596(19) 0.0768(11) Uani 1 1 d . . . . . O5 O 0.5791(2) 0.5071(3) 0.64327(19) 0.0710(10) Uani 1 1 d . . . . . O6 O 0.55611(19) 0.6003(3) 0.75098(16) 0.0663(9) Uani 1 1 d . . . . . C1 C 0.5406(4) 0.8851(5) 0.6564(3) 0.0797(17) Uani 1 1 d . . . . . H1A H 0.518162 0.882681 0.616677 0.096 Uiso 1 1 calc R . . . . H1B H 0.580526 0.946358 0.658019 0.096 Uiso 1 1 calc R . . . . C2 C 0.4797(4) 0.9130(5) 0.6978(3) 0.0795(18) Uani 1 1 d . . . . . H2A H 0.502610 0.930466 0.736432 0.095 Uiso 1 1 calc R . . . . H2B H 0.449320 0.981142 0.684382 0.095 Uiso 1 1 calc R . . . . C3 C 0.3661(4) 0.8206(7) 0.7332(4) 0.097(2) Uani 1 1 d . . . . . H3A H 0.338775 0.894029 0.723738 0.116 Uiso 1 1 calc R . . . . H3B H 0.380649 0.820893 0.774793 0.116 Uiso 1 1 calc R . . . . C4 C 0.3167(3) 0.7185(7) 0.7188(3) 0.095(2) Uani 1 1 d . . . . . H4A H 0.274207 0.713581 0.745905 0.114 Uiso 1 1 calc R . . . . H4B H 0.294532 0.726357 0.679226 0.114 Uiso 1 1 calc R . . . . C5 C 0.3236(4) 0.5075(8) 0.7143(4) 0.110(3) Uani 1 1 d . . . . . H5A H 0.296610 0.508694 0.676109 0.132 Uiso 1 1 calc R . . . . H5B H 0.284886 0.498127 0.744215 0.132 Uiso 1 1 calc R . . . . C6 C 0.3788(5) 0.4093(6) 0.7173(3) 0.099(2) Uani 1 1 d . . . . . H6A H 0.401774 0.402132 0.756704 0.119 Uiso 1 1 calc R . . . . H6B H 0.352881 0.335232 0.706971 0.119 Uiso 1 1 calc R . . . . C7 C 0.4884(5) 0.3455(6) 0.6607(4) 0.101(2) Uani 1 1 d . . . . . H7A H 0.459281 0.282023 0.641249 0.121 Uiso 1 1 calc R . . . . H7B H 0.514544 0.313329 0.695709 0.121 Uiso 1 1 calc R . . . . C8 C 0.5460(4) 0.3942(6) 0.6213(3) 0.099(2) Uani 1 1 d . . . . . H8A H 0.521394 0.407025 0.582789 0.119 Uiso 1 1 calc R . . . . H8B H 0.587907 0.337048 0.616964 0.119 Uiso 1 1 calc R . . . . C9 C 0.6398(3) 0.4932(5) 0.6865(3) 0.0790(18) Uani 1 1 d . . . . . H9A H 0.679364 0.553509 0.680993 0.095 Uiso 1 1 calc R . . . . H9B H 0.664133 0.416008 0.681881 0.095 Uiso 1 1 calc R . . . . C10 C 0.6102(3) 0.5030(5) 0.7461(3) 0.0741(16) Uani 1 1 d . . . . . H10A H 0.584266 0.429464 0.756262 0.089 Uiso 1 1 calc R . . . . H10B H 0.653832 0.514579 0.773846 0.089 Uiso 1 1 calc R . . . . C11 C 0.5902(5) 0.7088(6) 0.7703(3) 0.098(2) Uani 1 1 d . . . . . H11A H 0.629882 0.692621 0.800679 0.117 Uiso 1 1 calc R . . . . H11B H 0.550303 0.758212 0.787316 0.117 Uiso 1 1 calc R . . . . C12 C 0.6263(4) 0.7743(6) 0.7209(4) 0.097(2) Uani 1 1 d . . . . . H12A H 0.637519 0.855465 0.732787 0.116 Uiso 1 1 calc R . . . . H12B H 0.675254 0.736569 0.711166 0.116 Uiso 1 1 calc R . . . . I2 I 0.72034(2) 0.88035(4) 0.36484(2) 0.06957(10) Uani 1 1 d . . . . . I3 I 0.87856(2) 0.83176(3) 0.59384(2) 0.07138(11) Uani 1 1 d . . . . . I4 I 0.85850(2) 0.42988(3) 0.60124(2) 0.07177(11) Uani 1 1 d . . . . . I5 I 1.07120(2) 0.63223(3) 0.66891(2) 0.06798(10) Uani 1 1 d . . . . . I6 I 0.84121(2) 0.64611(3) 0.75744(2) 0.05815(9) Uani 1 1 d . . . . . Mn2 Mn 0.79433(3) 0.85613(6) 0.47689(3) 0.04429(15) Uani 1 1 d . . . . . Mn3 Mn 0.91448(4) 0.62709(6) 0.65406(3) 0.05268(17) Uani 1 1 d . . . . . O7 O 0.67492(17) 0.8198(3) 0.51854(16) 0.0605(9) Uani 1 1 d . . . . . O8 O 0.77990(19) 0.6605(3) 0.48349(17) 0.0644(10) Uani 1 1 d . . . . . O9 O 0.8939(2) 0.7590(4) 0.4325(2) 0.0840(13) Uani 1 1 d . . . . . O10 O 0.8894(2) 0.9860(4) 0.4522(2) 0.0849(13) Uani 1 1 d . . . . . O11 O 0.7708(2) 1.0399(3) 0.51465(17) 0.0690(10) Uani 1 1 d . . . . . O12 O 0.5935(3) 1.0402(6) 0.5431(3) 0.117(2) Uani 1 1 d . . . . . C13 C 0.6728(3) 0.7005(5) 0.5385(3) 0.0787(18) Uani 1 1 d . . . . . H13A H 0.619351 0.678932 0.546610 0.094 Uiso 1 1 calc R . . . . H13B H 0.703812 0.693408 0.574793 0.094 Uiso 1 1 calc R . . . . C14 C 0.7033(4) 0.6190(6) 0.4947(3) 0.090(2) Uani 1 1 d . . . . . H14A H 0.705003 0.538394 0.509811 0.108 Uiso 1 1 calc R . . . . H14B H 0.670663 0.620369 0.458999 0.108 Uiso 1 1 calc R . . . . C15 C 0.8239(4) 0.5871(6) 0.4459(3) 0.092(2) Uani 1 1 d . . . . . H15A H 0.801043 0.587756 0.406287 0.110 Uiso 1 1 calc R . . . . H15B H 0.824887 0.505888 0.460142 0.110 Uiso 1 1 calc R . . . . C16 C 0.9033(4) 0.6365(7) 0.4463(4) 0.104(2) Uani 1 1 d . . . . . H16A H 0.928728 0.626845 0.484765 0.125 Uiso 1 1 calc R . . . . H16B H 0.934496 0.597085 0.417302 0.125 Uiso 1 1 calc R . . . . C17 C 0.9633(4) 0.8207(10) 0.4270(5) 0.137(4) Uani 1 1 d . . . . . H17A H 0.995632 0.783368 0.398040 0.164 Uiso 1 1 calc R . . . . H17B H 0.992291 0.823448 0.464362 0.164 Uiso 1 1 calc R . . . . C18 C 0.9397(5) 0.9420(9) 0.4079(4) 0.130(4) Uani 1 1 d . . . . . H18A H 0.985318 0.992660 0.404700 0.156 Uiso 1 1 calc R . . . . H18B H 0.912195 0.939285 0.369926 0.156 Uiso 1 1 calc R . . . . C19 C 0.8583(4) 1.0993(7) 0.4427(4) 0.104(3) Uani 1 1 d . . . . . H19A H 0.820288 1.097964 0.410071 0.125 Uiso 1 1 calc R . . . . H19B H 0.899442 1.154956 0.433490 0.125 Uiso 1 1 calc R . . . . C20 C 0.8203(5) 1.1353(5) 0.4975(4) 0.106(3) Uani 1 1 d . . . . . H20A H 0.859532 1.151370 0.528167 0.127 Uiso 1 1 calc R . . . . H20B H 0.789621 1.206888 0.490746 0.127 Uiso 1 1 calc R . . . . C21 C 0.7324(5) 1.0624(6) 0.5694(3) 0.101(2) Uani 1 1 d . . . . . H21A H 0.764970 1.114885 0.593586 0.121 Uiso 1 1 calc R . . . . H21B H 0.727218 0.988015 0.590493 0.121 Uiso 1 1 calc R . . . . C22 C 0.6533(6) 1.1172(8) 0.5606(4) 0.132(4) Uani 1 1 d . . . . . H22A H 0.639144 1.154650 0.597144 0.158 Uiso 1 1 calc R . . . . H22B H 0.656803 1.179370 0.531250 0.158 Uiso 1 1 calc R . . . . C23 C 0.5990(4) 0.9909(7) 0.4872(3) 0.088(2) Uani 1 1 d . . . . . H23A H 0.645817 1.020052 0.468959 0.106 Uiso 1 1 calc R . . . . H23B H 0.554113 1.014688 0.462792 0.106 Uiso 1 1 calc R . . . . C24 C 0.6021(3) 0.8590(6) 0.4913(3) 0.0816(19) Uani 1 1 d . . . . . H24A H 0.558885 0.831008 0.514231 0.098 Uiso 1 1 calc R . . . . H24B H 0.596368 0.825032 0.452227 0.098 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0836(2) 0.0674(2) 0.0488(2) 0.01131(17) -0.01704(15) -0.01795(18) Mn1 0.0486(3) 0.0447(4) 0.0401(4) 0.0032(3) 0.0012(3) -0.0025(3) O1 0.069(2) 0.049(2) 0.077(3) -0.0082(18) 0.0020(19) -0.0094(17) O2 0.070(2) 0.070(2) 0.091(3) -0.010(2) 0.021(2) 0.013(2) O3 0.072(2) 0.092(3) 0.070(3) 0.001(2) 0.0177(19) -0.024(2) O4 0.098(3) 0.048(2) 0.083(3) 0.006(2) -0.012(2) -0.016(2) O5 0.085(2) 0.056(2) 0.071(3) -0.0066(19) -0.004(2) 0.0226(19) O6 0.069(2) 0.075(3) 0.054(2) -0.0024(19) -0.0085(17) -0.0029(19) C1 0.104(4) 0.064(4) 0.070(4) 0.005(3) -0.002(3) -0.022(3) C2 0.097(4) 0.043(3) 0.098(5) -0.009(3) -0.012(4) 0.009(3) C3 0.094(5) 0.094(5) 0.103(6) -0.004(4) 0.029(4) 0.027(4) C4 0.062(3) 0.121(6) 0.104(6) 0.029(5) 0.036(4) 0.027(4) C5 0.111(5) 0.120(7) 0.100(7) -0.009(5) 0.037(5) -0.047(5) C6 0.160(7) 0.067(4) 0.072(5) 0.001(3) 0.013(4) -0.065(5) C7 0.129(6) 0.061(4) 0.109(7) -0.020(4) -0.038(5) -0.008(4) C8 0.116(5) 0.087(5) 0.093(6) -0.042(4) -0.020(4) 0.041(4) C9 0.074(4) 0.062(4) 0.100(6) 0.005(3) -0.007(3) 0.016(3) C10 0.080(4) 0.061(4) 0.079(5) 0.009(3) -0.034(3) 0.000(3) C11 0.133(6) 0.083(5) 0.074(5) -0.024(4) -0.049(4) 0.023(4) C12 0.074(4) 0.055(4) 0.158(8) -0.014(4) -0.038(4) -0.001(3) I2 0.0788(2) 0.0882(3) 0.04147(19) -0.00088(18) -0.00113(15) -0.00878(19) I3 0.0937(2) 0.04725(19) 0.0708(3) 0.00860(17) -0.03329(19) -0.00729(17) I4 0.0936(3) 0.04587(19) 0.0750(3) -0.00817(18) -0.01031(19) 0.00117(18) I5 0.05755(18) 0.0719(2) 0.0745(3) 0.00249(19) 0.00231(16) 0.00190(17) I6 0.05671(17) 0.05620(19) 0.0616(2) -0.00330(16) 0.00249(14) 0.00113(15) Mn2 0.0425(3) 0.0432(4) 0.0474(4) -0.0017(3) 0.0044(3) -0.0047(3) Mn3 0.0594(4) 0.0437(4) 0.0546(5) 0.0009(3) -0.0033(3) 0.0028(3) O7 0.0472(17) 0.071(2) 0.064(2) 0.0124(18) 0.0107(15) -0.0012(16) O8 0.076(2) 0.0441(19) 0.073(3) -0.0139(17) -0.0019(18) -0.0018(16) O9 0.059(2) 0.107(4) 0.086(3) -0.007(3) 0.020(2) 0.012(2) O10 0.076(2) 0.085(3) 0.094(4) 0.022(3) 0.003(2) -0.028(2) O11 0.103(3) 0.044(2) 0.059(3) -0.0063(17) -0.014(2) 0.0046(18) O12 0.132(4) 0.151(5) 0.069(4) 0.008(3) 0.029(3) 0.075(4) C13 0.069(3) 0.080(4) 0.088(5) 0.028(4) 0.007(3) -0.017(3) C14 0.090(4) 0.063(4) 0.115(6) 0.014(4) -0.026(4) -0.033(3) C15 0.129(6) 0.064(4) 0.081(5) -0.032(3) -0.007(4) 0.028(4) C16 0.105(5) 0.106(6) 0.101(6) -0.030(5) 0.010(4) 0.055(5) C17 0.065(4) 0.178(10) 0.170(10) -0.009(8) 0.043(5) -0.007(5) C18 0.087(5) 0.181(9) 0.124(8) -0.001(7) 0.049(5) -0.068(6) C19 0.116(5) 0.087(5) 0.108(7) 0.037(5) -0.029(5) -0.053(4) C20 0.146(6) 0.040(3) 0.127(7) -0.005(4) -0.055(5) -0.016(4) C21 0.172(7) 0.071(4) 0.058(4) -0.017(3) -0.021(4) 0.044(4) C22 0.209(10) 0.126(7) 0.060(5) -0.007(5) 0.008(6) 0.116(7) C23 0.077(4) 0.119(6) 0.070(5) 0.024(4) 0.013(3) 0.040(4) C24 0.042(3) 0.120(6) 0.084(5) 0.015(4) 0.017(3) 0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 I1 Mn1 2.7251(10) . ? Mn1 O1 2.337(3) . ? Mn1 O2 2.291(4) . ? Mn1 O3 2.310(3) . ? Mn1 O4 2.264(4) . ? Mn1 O5 2.310(3) . ? Mn1 O6 2.255(4) . ? O1 C1 1.408(7) . ? O1 C12 1.423(8) . ? O2 C2 1.430(7) . ? O2 C3 1.380(6) . ? O3 C4 1.444(7) . ? O3 C5 1.391(8) . ? O4 C6 1.437(7) . ? O4 C7 1.387(8) . ? O5 C8 1.472(8) . ? O5 C9 1.415(7) . ? O6 C10 1.440(6) . ? O6 C11 1.416(8) . ? C1 C2 1.462(8) . ? C3 C4 1.456(10) . ? C5 C6 1.454(10) . ? C7 C8 1.460(10) . ? C9 C10 1.466(8) . ? C11 C12 1.495(10) . ? I2 Mn2 2.8215(11) . ? I3 Mn2 2.9961(12) . ? I3 Mn3 2.7390(9) . ? I4 Mn3 2.6849(9) . ? I5 Mn3 2.6911(10) . ? I6 Mn3 2.7091(11) . ? Mn2 O7 2.316(3) . ? Mn2 O8 2.221(3) . ? Mn2 O9 2.287(4) . ? Mn2 O10 2.270(4) . ? Mn2 O11 2.280(3) . ? O7 C13 1.417(6) . ? O7 C24 1.442(6) . ? O8 C14 1.422(6) . ? O8 C15 1.422(6) . ? O9 C16 1.422(8) . ? O9 C17 1.383(8) . ? O10 C18 1.436(9) . ? O10 C19 1.396(8) . ? O11 C20 1.429(8) . ? O11 C21 1.449(7) . ? O12 C22 1.388(11) . ? O12 C23 1.394(8) . ? C13 C14 1.462(9) . ? C15 C16 1.466(9) . ? C17 C18 1.485(12) . ? C19 C20 1.480(10) . ? C21 C22 1.494(10) . ? C23 C24 1.488(9) . ? 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 O1 Mn1 I1 100.00(11) . . ? O2 Mn1 I1 92.73(12) . . ? O2 Mn1 O1 67.84(13) . . ? O2 Mn1 O3 67.39(14) . . ? O2 Mn1 O5 150.49(14) . . ? O3 Mn1 I1 100.87(11) . . ? O3 Mn1 O1 131.05(14) . . ? O4 Mn1 I1 92.75(11) . . ? O4 Mn1 O1 152.02(14) . . ? O4 Mn1 O2 136.71(14) . . ? O4 Mn1 O3 69.40(15) . . ? O4 Mn1 O5 71.39(14) . . ? O5 Mn1 I1 94.73(11) . . ? O5 Mn1 O1 82.75(13) . . ? O5 Mn1 O3 138.24(15) . . ? O6 Mn1 I1 165.65(9) . . ? O6 Mn1 O1 72.09(14) . . ? O6 Mn1 O2 95.12(15) . . ? O6 Mn1 O3 93.24(14) . . ? O6 Mn1 O4 89.75(15) . . ? O6 Mn1 O5 72.70(14) . . ? C1 O1 Mn1 109.7(3) . . ? C1 O1 C12 115.2(5) . . ? C12 O1 Mn1 115.1(4) . . ? C2 O2 Mn1 121.0(3) . . ? C3 O2 Mn1 122.2(4) . . ? C3 O2 C2 114.8(5) . . ? C4 O3 Mn1 112.6(3) . . ? C5 O3 Mn1 114.4(4) . . ? C5 O3 C4 114.1(6) . . ? C6 O4 Mn1 116.9(4) . . ? C7 O4 Mn1 120.0(4) . . ? C7 O4 C6 117.7(5) . . ? C8 O5 Mn1 108.4(3) . . ? C9 O5 Mn1 114.8(3) . . ? C9 O5 C8 114.0(5) . . ? C10 O6 Mn1 114.2(3) . . ? C11 O6 Mn1 111.1(4) . . ? C11 O6 C10 114.9(4) . . ? O1 C1 C2 109.7(5) . . ? O2 C2 C1 105.5(4) . . ? O2 C3 C4 106.2(5) . . ? O3 C4 C3 108.0(5) . . ? O3 C5 C6 108.5(6) . . ? O4 C6 C5 106.3(5) . . ? O4 C7 C8 108.3(6) . . ? C7 C8 O5 112.0(5) . . ? O5 C9 C10 111.6(5) . . ? O6 C10 C9 111.7(5) . . ? O6 C11 C12 111.6(6) . . ? O1 C12 C11 109.9(5) . . ? Mn3 I3 Mn2 127.91(2) . . ? I2 Mn2 I3 177.90(2) . . ? O7 Mn2 I2 90.64(10) . . ? O7 Mn2 I3 91.45(10) . . ? O8 Mn2 I2 96.27(10) . . ? O8 Mn2 I3 84.29(10) . . ? O8 Mn2 O7 72.28(12) . . ? O8 Mn2 O9 69.05(14) . . ? O8 Mn2 O10 137.47(15) . . ? O8 Mn2 O11 148.45(14) . . ? O9 Mn2 I2 88.02(12) . . ? O9 Mn2 I3 90.30(12) . . ? O9 Mn2 O7 140.90(15) . . ? O10 Mn2 I2 91.05(12) . . ? O10 Mn2 I3 87.19(12) . . ? O10 Mn2 O7 149.68(15) . . ? O10 Mn2 O9 69.42(17) . . ? O10 Mn2 O11 69.26(15) . . ? O11 Mn2 I2 99.97(10) . . ? O11 Mn2 I3 80.46(10) . . ? O11 Mn2 O7 80.63(13) . . ? O11 Mn2 O9 137.99(15) . . ? I4 Mn3 I3 113.59(3) . . ? I4 Mn3 I5 114.39(3) . . ? I4 Mn3 I6 106.59(3) . . ? I5 Mn3 I3 104.53(3) . . ? I5 Mn3 I6 112.11(4) . . ? I6 Mn3 I3 105.38(3) . . ? C13 O7 Mn2 109.3(3) . . ? C13 O7 C24 113.4(4) . . ? C24 O7 Mn2 122.1(3) . . ? C14 O8 Mn2 116.3(3) . . ? C14 O8 C15 115.3(5) . . ? C15 O8 Mn2 118.2(4) . . ? C16 O9 Mn2 116.4(4) . . ? C17 O9 Mn2 117.0(5) . . ? C17 O9 C16 114.6(6) . . ? C18 O10 Mn2 113.7(4) . . ? C19 O10 Mn2 110.7(4) . . ? C19 O10 C18 116.1(6) . . ? C20 O11 Mn2 117.7(4) . . ? C20 O11 C21 113.1(5) . . ? C21 O11 Mn2 124.9(3) . . ? C22 O12 C23 116.0(6) . . ? O7 C13 C14 111.3(5) . . ? O8 C14 C13 105.5(5) . . ? O8 C15 C16 106.5(5) . . ? O9 C16 C15 105.6(5) . . ? O9 C17 C18 105.2(6) . . ? O10 C18 C17 105.9(7) . . ? O10 C19 C20 107.1(6) . . ? O11 C20 C19 107.8(5) . . ? O11 C21 C22 112.9(6) . . ? O12 C22 C21 115.9(7) . . ? O12 C23 C24 110.0(6) . . ? O7 C24 C23 111.1(5) . . ? _olex2_submission_special_instructions 'No special instructions were received'