#------------------------------------------------------------------------------ #$Date: 2023-11-17 01:42:48 +0200 (Fri, 17 Nov 2023) $ #$Revision: 287658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247747.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_7247747 loop_ _publ_author_name 'Kumar, Jayasree' 'Tarannum, Ibtesham' 'Zheng, Yan-Zhen' 'Singh, Saurabh Kumar' 'Mondal, Kartik Chandra' _publ_section_title ; Assembly of MnIII ions into Di-, Tetra-, Deca-nuclear Coordination Complexes, Zero- to Three-Dimensional Molecular Framework: Molecular Spin Flop to and short Range Bulk Magnetic Spin Flop Ordering ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00967J _journal_year 2023 _chemical_formula_moiety 'C30 H32 Mn2 N6 O8' _chemical_formula_sum 'C30 H32 Mn2 N6 O8' _chemical_formula_weight 714.49 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-10-15 deposited with the CCDC. 2023-11-08 downloaded from the CCDC. ; _cell_angle_alpha 94.868(2) _cell_angle_beta 105.897(2) _cell_angle_gamma 94.543(2) _cell_formula_units_Z 1 _cell_length_a 7.8214(5) _cell_length_b 9.9952(6) _cell_length_c 10.4841(7) _cell_measurement_reflns_used 9976 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 28.92 _cell_measurement_theta_min 3.04 _cell_volume 780.92(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0670 _diffrn_reflns_av_unetI/netI 0.0335 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 23839 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.902 _exptl_absorpt_coefficient_mu 0.869 _exptl_absorpt_correction_T_max 0.918 _exptl_absorpt_correction_T_min 0.881 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Black _exptl_crystal_density_diffrn 1.519 _exptl_crystal_description Block _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.794 _refine_diff_density_min -0.611 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 210 _refine_ls_number_reflns 2742 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.139 _refine_ls_R_factor_all 0.0651 _refine_ls_R_factor_gt 0.0478 _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^)+(0.0606P)^2^+1.5027P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1282 _refine_ls_wR_factor_ref 0.1463 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2235 _reflns_number_total 2742 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00967j2.cif _cod_data_source_block JS10 _cod_database_code 7247747 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_min 0.881 _shelx_estimated_absorpt_t_max 0.918 _shelx_res_file ; TITL NEWS2_a.res in P-1 shelx.res created by SHELXL-2018/3 at 20:19:22 on 15-Oct-2020 CELL 0.71073 7.8214 9.9952 10.4841 94.868 105.897 94.543 ZERR 1.00 0.0005 0.0006 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H N O MN UNIT 30 32 6 8 2 MERG 2 OMIT -3.00 50.00 OMIT 0 1 1 FMAP 2 PLAN 20 SIZE 0.100 0.100 0.150 ACTA BOND $H CONF L.S. 4 TEMP -73.15 WGHT 0.060600 1.502700 FVAR 0.99465 MN1 5 0.563257 0.525015 0.372487 11.00000 0.03569 0.02275 = 0.03923 -0.00365 0.00964 0.00522 O1 4 0.463555 0.687264 0.334071 11.00000 0.04169 0.02905 = 0.04201 -0.00158 0.00649 0.00978 O2 4 0.667954 0.356728 0.376653 11.00000 0.04069 0.02246 = 0.04281 -0.00364 0.00613 0.00828 O3 4 0.657527 0.573183 0.559416 11.00000 0.03170 0.02373 = 0.03653 -0.00513 0.00729 0.00046 O4 4 0.795248 0.615975 0.309830 11.00000 0.03742 0.02337 = 0.07041 0.00876 0.01921 0.00535 AFIX 83 H4A 2 0.792242 0.698156 0.299000 11.00000 -1.50000 AFIX 0 N1 3 0.452723 0.443437 0.185375 11.00000 0.03882 0.02386 = 0.03524 -0.00436 0.01341 0.00423 N2 3 0.499120 0.313506 0.154034 11.00000 0.04680 0.02468 = 0.04223 -0.00266 0.01313 0.01104 N3 3 0.770381 -0.117954 0.268103 11.00000 0.05050 0.02673 = 0.07444 0.00284 0.01904 0.01027 C1 1 0.339007 0.492992 0.092351 11.00000 0.04156 0.03094 = 0.03847 0.00392 0.01439 0.00664 AFIX 43 H1 2 0.295012 0.440780 0.007798 11.00000 -1.20000 AFIX 0 C2 1 0.274323 0.623231 0.108866 11.00000 0.04240 0.03075 = 0.04325 0.00919 0.01659 0.00642 C3 1 0.137637 0.660118 0.003163 11.00000 0.05075 0.04317 = 0.04941 0.01146 0.00621 0.00822 AFIX 43 H2 2 0.092880 0.599213 -0.075945 11.00000 -1.20000 AFIX 0 C4 1 0.067188 0.780840 0.010696 11.00000 0.06239 0.04723 = 0.06191 0.01893 0.00707 0.01779 AFIX 43 H3 2 -0.028255 0.802114 -0.060162 11.00000 -1.20000 AFIX 0 C5 1 0.139437 0.871680 0.125265 11.00000 0.05722 0.03777 = 0.07232 0.02098 0.02217 0.02006 AFIX 43 H4 2 0.094526 0.956884 0.130973 11.00000 -1.20000 AFIX 0 C6 1 0.273352 0.840711 0.229382 11.00000 0.04764 0.02827 = 0.05715 0.00924 0.02242 0.00995 AFIX 43 H5 2 0.321479 0.905540 0.305130 11.00000 -1.20000 AFIX 0 C7 1 0.341919 0.713604 0.226552 11.00000 0.03779 0.02893 = 0.05699 0.00770 0.02409 0.00661 C8 1 0.608451 0.280305 0.261759 11.00000 0.03827 0.02687 = 0.04196 -0.00146 0.01408 0.00520 C9 1 0.669321 0.143098 0.261176 11.00000 0.03410 0.02565 = 0.04987 -0.00209 0.01374 0.00164 C10 1 0.735696 0.092054 0.381853 11.00000 0.06446 0.02707 = 0.04916 0.00374 0.01467 0.01130 AFIX 43 H9 2 0.748076 0.145103 0.464095 11.00000 -1.20000 AFIX 0 C11 1 0.783359 -0.038197 0.379155 11.00000 0.06382 0.03452 = 0.05951 0.00873 0.01134 0.00764 AFIX 43 H8 2 0.828294 -0.072940 0.462042 11.00000 -1.20000 AFIX 0 C12 1 0.709370 -0.066418 0.153463 11.00000 0.05368 0.03559 = 0.06405 -0.00521 0.01838 0.01316 AFIX 43 H7 2 0.700719 -0.121221 0.072890 11.00000 -1.20000 AFIX 0 C13 1 0.657772 0.062504 0.144878 11.00000 0.05036 0.03344 = 0.04596 -0.00184 0.01355 0.01303 AFIX 43 H6 2 0.615195 0.094956 0.060535 11.00000 -1.20000 AFIX 0 C14 1 0.745146 0.702827 0.612870 11.00000 0.04678 0.03023 = 0.04330 -0.00830 0.01296 -0.00486 AFIX 137 H12 2 0.662677 0.770847 0.585902 11.00000 -1.50000 H10 2 0.849285 0.719863 0.579392 11.00000 -1.50000 H11 2 0.784367 0.707869 0.710463 11.00000 -1.50000 AFIX 0 C15 1 0.973156 0.584639 0.338534 11.00000 0.04047 0.03975 = 0.06441 0.00464 0.01820 0.00729 AFIX 137 H13 2 0.976200 0.488084 0.347996 11.00000 -1.50000 H14 2 1.044370 0.637306 0.421926 11.00000 -1.50000 H15 2 1.022786 0.606706 0.265669 11.00000 -1.50000 AFIX 0 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM NEWS2_a.res in P-1 REM wR2 = 0.1463, GooF = S = 1.139, Restrained GooF = 1.139 for all data REM R1 = 0.0478 for 2235 Fo > 4sig(Fo) and 0.0651 for all 2742 data REM 210 parameters refined using 0 restraints END WGHT 0.0607 1.4960 REM Highest difference peak 0.794, deepest hole -0.611, 1-sigma level 0.096 Q1 1 0.6514 0.5763 0.3450 11.00000 0.05 0.79 Q2 1 0.4258 0.4894 0.3806 11.00000 0.05 0.69 Q3 1 0.6128 0.4646 0.4020 11.00000 0.05 0.59 Q4 1 0.5742 0.6360 0.3388 11.00000 0.05 0.46 Q5 1 0.5920 0.7440 0.3117 11.00000 0.05 0.46 Q6 1 0.4105 0.6128 0.3435 11.00000 0.05 0.44 Q7 1 0.6292 0.5950 0.6121 11.00000 0.05 0.43 Q8 1 0.7222 0.3083 0.4330 11.00000 0.05 0.40 Q9 1 0.8628 0.5707 0.3595 11.00000 0.05 0.39 Q10 1 0.9819 0.5140 0.3744 11.00000 0.05 0.38 Q11 1 1.0635 0.6457 0.3380 11.00000 0.05 0.36 Q12 1 0.8016 0.3773 0.4021 11.00000 0.05 0.35 Q13 1 0.7354 0.5454 0.6283 11.00000 0.05 0.32 Q14 1 0.5125 0.6680 0.5794 11.00000 0.05 0.31 Q15 1 0.6276 -0.1581 0.2797 11.00000 0.05 0.30 Q16 1 0.4549 0.7076 0.2969 11.00000 0.05 0.30 Q17 1 0.7303 0.6541 0.3364 11.00000 0.05 0.30 Q18 1 0.8527 0.5766 0.6037 11.00000 0.05 0.29 Q19 1 0.6416 0.5570 0.4572 11.00000 0.05 0.29 Q20 1 0.6359 0.7377 0.5976 11.00000 0.05 0.29 ; _shelx_res_checksum 31476 loop_ _space_group_symop_operation_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_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 Mn1 Mn 0.56326(8) 0.52502(5) 0.37249(6) 0.0330(2) Uani 1 1 d . . . . . O1 O 0.4636(4) 0.6873(3) 0.3341(3) 0.0386(6) Uani 1 1 d . . . . . O2 O 0.6680(4) 0.3567(2) 0.3767(3) 0.0366(6) Uani 1 1 d . . . . . O3 O 0.6575(3) 0.5732(2) 0.5594(2) 0.0318(6) Uani 1 1 d . . . . . O4 O 0.7952(4) 0.6160(3) 0.3098(3) 0.0426(7) Uani 1 1 d . . . . . H4A H 0.792242 0.698156 0.299000 0.064 Uiso 1 1 calc R U . . . N1 N 0.4527(4) 0.4434(3) 0.1854(3) 0.0325(7) Uani 1 1 d . . . . . N2 N 0.4991(5) 0.3135(3) 0.1540(3) 0.0378(8) Uani 1 1 d . . . . . N3 N 0.7704(5) -0.1180(3) 0.2681(4) 0.0501(10) Uani 1 1 d . . . . . C1 C 0.3390(5) 0.4930(4) 0.0924(4) 0.0362(9) Uani 1 1 d . . . . . H1 H 0.295012 0.440780 0.007798 0.043 Uiso 1 1 calc R U . . . C2 C 0.2743(5) 0.6232(4) 0.1089(4) 0.0375(9) Uani 1 1 d . . . . . C3 C 0.1376(6) 0.6601(5) 0.0032(5) 0.0488(11) Uani 1 1 d . . . . . H2 H 0.092880 0.599213 -0.075945 0.059 Uiso 1 1 calc R U . . . C4 C 0.0672(7) 0.7808(5) 0.0107(5) 0.0578(13) Uani 1 1 d . . . . . H3 H -0.028255 0.802114 -0.060162 0.069 Uiso 1 1 calc R U . . . C5 C 0.1394(7) 0.8717(5) 0.1253(5) 0.0533(12) Uani 1 1 d . . . . . H4 H 0.094526 0.956884 0.130973 0.064 Uiso 1 1 calc R U . . . C6 C 0.2734(6) 0.8407(4) 0.2294(5) 0.0422(10) Uani 1 1 d . . . . . H5 H 0.321479 0.905540 0.305130 0.051 Uiso 1 1 calc R U . . . C7 C 0.3419(5) 0.7136(4) 0.2266(4) 0.0388(9) Uani 1 1 d . . . . . C8 C 0.6085(5) 0.2803(4) 0.2618(4) 0.0354(9) Uani 1 1 d . . . . . C9 C 0.6693(5) 0.1431(4) 0.2612(4) 0.0366(9) Uani 1 1 d . . . . . C10 C 0.7357(6) 0.0921(4) 0.3819(5) 0.0468(11) Uani 1 1 d . . . . . H9 H 0.748076 0.145103 0.464095 0.056 Uiso 1 1 calc R U . . . C11 C 0.7834(7) -0.0382(4) 0.3792(5) 0.0535(12) Uani 1 1 d . . . . . H8 H 0.828294 -0.072940 0.462042 0.064 Uiso 1 1 calc R U . . . C12 C 0.7094(6) -0.0664(4) 0.1535(5) 0.0509(12) Uani 1 1 d . . . . . H7 H 0.700719 -0.121221 0.072890 0.061 Uiso 1 1 calc R U . . . C13 C 0.6578(6) 0.0625(4) 0.1449(4) 0.0432(10) Uani 1 1 d . . . . . H6 H 0.615195 0.094956 0.060535 0.052 Uiso 1 1 calc R U . . . C14 C 0.7451(6) 0.7028(4) 0.6129(4) 0.0413(10) Uani 1 1 d . . . . . H12 H 0.662677 0.770847 0.585902 0.062 Uiso 1 1 calc R U . . . H10 H 0.849285 0.719863 0.579392 0.062 Uiso 1 1 calc R U . . . H11 H 0.784367 0.707869 0.710463 0.062 Uiso 1 1 calc R U . . . C15 C 0.9732(6) 0.5846(4) 0.3385(5) 0.0474(11) Uani 1 1 d . . . . . H13 H 0.976200 0.488084 0.347996 0.071 Uiso 1 1 calc R U . . . H14 H 1.044370 0.637306 0.421926 0.071 Uiso 1 1 calc R U . . . H15 H 1.022786 0.606706 0.265669 0.071 Uiso 1 1 calc R U . . . 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 Mn1 0.0357(4) 0.0227(3) 0.0392(4) -0.0036(2) 0.0096(3) 0.0052(2) O1 0.0417(16) 0.0290(14) 0.0420(16) -0.0016(12) 0.0065(13) 0.0098(12) O2 0.0407(15) 0.0225(12) 0.0428(16) -0.0036(11) 0.0061(12) 0.0083(11) O3 0.0317(14) 0.0237(12) 0.0365(14) -0.0051(10) 0.0073(11) 0.0005(10) O4 0.0374(15) 0.0234(13) 0.070(2) 0.0088(13) 0.0192(14) 0.0054(11) N1 0.0388(18) 0.0239(15) 0.0352(17) -0.0044(13) 0.0134(14) 0.0042(13) N2 0.047(2) 0.0247(16) 0.0422(19) -0.0027(14) 0.0131(16) 0.0110(14) N3 0.050(2) 0.0267(17) 0.074(3) 0.0028(18) 0.019(2) 0.0103(16) C1 0.042(2) 0.031(2) 0.038(2) 0.0039(17) 0.0144(18) 0.0066(17) C2 0.042(2) 0.031(2) 0.043(2) 0.0092(17) 0.0166(18) 0.0064(17) C3 0.051(3) 0.043(2) 0.049(3) 0.011(2) 0.006(2) 0.008(2) C4 0.062(3) 0.047(3) 0.062(3) 0.019(2) 0.007(2) 0.018(2) C5 0.057(3) 0.038(2) 0.072(3) 0.021(2) 0.022(3) 0.020(2) C6 0.048(2) 0.028(2) 0.057(3) 0.0092(18) 0.022(2) 0.0099(18) C7 0.038(2) 0.0289(19) 0.057(3) 0.0077(18) 0.024(2) 0.0066(16) C8 0.038(2) 0.0269(19) 0.042(2) -0.0015(16) 0.0141(18) 0.0052(16) C9 0.034(2) 0.0257(19) 0.050(2) -0.0021(17) 0.0137(18) 0.0016(15) C10 0.064(3) 0.027(2) 0.049(3) 0.0037(18) 0.015(2) 0.0113(19) C11 0.064(3) 0.035(2) 0.060(3) 0.009(2) 0.011(2) 0.008(2) C12 0.054(3) 0.036(2) 0.064(3) -0.005(2) 0.018(2) 0.013(2) C13 0.050(3) 0.033(2) 0.046(2) -0.0018(18) 0.014(2) 0.0130(18) C14 0.047(2) 0.030(2) 0.043(2) -0.0083(17) 0.0130(19) -0.0049(17) C15 0.040(2) 0.040(2) 0.064(3) 0.005(2) 0.018(2) 0.0073(19) 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' Mn Mn 0.3368 0.7283 '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 O1 Mn1 O3 96.46(11) . . ? O1 Mn1 O2 168.87(12) . . ? O3 Mn1 O2 93.51(11) . . ? O1 Mn1 N1 91.07(12) . . ? O3 Mn1 N1 170.07(12) . . ? O2 Mn1 N1 79.63(12) . . ? O1 Mn1 O3 97.41(11) . 2_666 ? O3 Mn1 O3 80.59(10) . 2_666 ? O2 Mn1 O3 89.10(11) . 2_666 ? N1 Mn1 O3 92.05(11) . 2_666 ? O1 Mn1 O4 85.54(11) . . ? O3 Mn1 O4 98.08(11) . . ? O2 Mn1 O4 88.16(11) . . ? N1 Mn1 O4 88.93(12) . . ? O3 Mn1 O4 176.87(9) 2_666 . ? O1 Mn1 Mn1 99.13(9) . 2_666 ? O3 Mn1 Mn1 44.19(8) . 2_666 ? O2 Mn1 Mn1 91.47(9) . 2_666 ? N1 Mn1 Mn1 128.15(10) . 2_666 ? O3 Mn1 Mn1 36.39(6) 2_666 2_666 ? O4 Mn1 Mn1 142.20(8) . 2_666 ? C7 O1 Mn1 129.4(2) . . ? C8 O2 Mn1 111.9(2) . . ? C14 O3 Mn1 121.7(2) . . ? C14 O3 Mn1 123.2(2) . 2_666 ? Mn1 O3 Mn1 99.41(10) . 2_666 ? C15 O4 Mn1 130.4(3) . . ? C15 O4 H4A 109.5 . . ? Mn1 O4 H4A 114.1 . . ? C1 N1 N2 117.0(3) . . ? C1 N1 Mn1 127.5(3) . . ? N2 N1 Mn1 115.4(2) . . ? C8 N2 N1 107.3(3) . . ? C11 N3 C12 116.7(4) . . ? N1 C1 C2 124.0(4) . . ? N1 C1 H1 118.0 . . ? C2 C1 H1 118.0 . . ? C3 C2 C7 119.1(4) . . ? C3 C2 C1 118.3(4) . . ? C7 C2 C1 122.6(4) . . ? C4 C3 C2 122.2(4) . . ? C4 C3 H2 118.9 . . ? C2 C3 H2 118.9 . . ? C3 C4 C5 118.2(4) . . ? C3 C4 H3 120.9 . . ? C5 C4 H3 120.9 . . ? C6 C5 C4 121.4(4) . . ? C6 C5 H4 119.3 . . ? C4 C5 H4 119.3 . . ? C5 C6 C7 121.3(4) . . ? C5 C6 H5 119.4 . . ? C7 C6 H5 119.4 . . ? O1 C7 C2 124.4(3) . . ? O1 C7 C6 118.0(4) . . ? C2 C7 C6 117.6(4) . . ? N2 C8 O2 125.7(3) . . ? N2 C8 C9 119.2(3) . . ? O2 C8 C9 115.0(3) . . ? C13 C9 C10 118.4(4) . . ? C13 C9 C8 122.6(4) . . ? C10 C9 C8 118.9(4) . . ? C11 C10 C9 118.1(4) . . ? C11 C10 H9 120.9 . . ? C9 C10 H9 120.9 . . ? N3 C11 C10 124.2(4) . . ? N3 C11 H8 117.9 . . ? C10 C11 H8 117.9 . . ? N3 C12 C13 123.7(4) . . ? N3 C12 H7 118.1 . . ? C13 C12 H7 118.1 . . ? C9 C13 C12 118.7(4) . . ? C9 C13 H6 120.6 . . ? C12 C13 H6 120.6 . . ? O3 C14 H12 109.5 . . ? O3 C14 H10 109.5 . . ? H12 C14 H10 109.5 . . ? O3 C14 H11 109.5 . . ? H12 C14 H11 109.5 . . ? H10 C14 H11 109.5 . . ? O4 C15 H13 109.5 . . ? O4 C15 H14 109.5 . . ? H13 C15 H14 109.5 . . ? O4 C15 H15 109.5 . . ? H13 C15 H15 109.5 . . ? H14 C15 H15 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 Mn1 O1 1.881(3) . ? Mn1 O3 1.900(3) . ? Mn1 O2 1.927(2) . ? Mn1 N1 1.987(3) . ? Mn1 O3 2.232(3) 2_666 ? Mn1 O4 2.246(3) . ? Mn1 Mn1 3.1584(12) 2_666 ? O1 C7 1.322(5) . ? O2 C8 1.316(5) . ? O3 C14 1.410(4) . ? O4 C15 1.407(5) . ? O4 H4A 0.8400 . ? N1 C1 1.290(5) . ? N1 N2 1.412(4) . ? N2 C8 1.302(5) . ? N3 C11 1.329(6) . ? N3 C12 1.329(6) . ? C1 C2 1.447(5) . ? C1 H1 0.9500 . ? C2 C3 1.411(6) . ? C2 C7 1.413(6) . ? C3 C4 1.371(6) . ? C3 H2 0.9500 . ? C4 C5 1.396(7) . ? C4 H3 0.9500 . ? C5 C6 1.366(6) . ? C5 H4 0.9500 . ? C6 C7 1.419(5) . ? C6 H5 0.9500 . ? C8 C9 1.487(5) . ? C9 C13 1.380(6) . ? C9 C10 1.386(6) . ? C10 C11 1.382(6) . ? C10 H9 0.9500 . ? C11 H8 0.9500 . ? C12 C13 1.383(6) . ? C12 H7 0.9500 . ? C13 H6 0.9500 . ? C14 H12 0.9800 . ? C14 H10 0.9800 . ? C14 H11 0.9800 . ? C15 H13 0.9800 . ? C15 H14 0.9800 . ? C15 H15 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Mn1 O1 C7 -163.0(3) . . . . ? O2 Mn1 O1 C7 43.6(8) . . . . ? N1 Mn1 O1 C7 10.5(3) . . . . ? O3 Mn1 O1 C7 -81.7(3) 2_666 . . . ? O4 Mn1 O1 C7 99.4(3) . . . . ? Mn1 Mn1 O1 C7 -118.4(3) 2_666 . . . ? O1 Mn1 O3 C14 -42.6(3) . . . . ? O2 Mn1 O3 C14 132.5(3) . . . . ? O3 Mn1 O3 C14 -139.0(3) 2_666 . . . ? O4 Mn1 O3 C14 43.8(3) . . . . ? Mn1 Mn1 O3 C14 -139.0(3) 2_666 . . . ? O1 Mn1 O3 Mn1 96.47(12) . . . 2_666 ? O2 Mn1 O3 Mn1 -88.50(11) . . . 2_666 ? O3 Mn1 O3 Mn1 0.0 2_666 . . 2_666 ? O4 Mn1 O3 Mn1 -177.13(9) . . . 2_666 ? C1 N1 N2 C8 -177.5(3) . . . . ? Mn1 N1 N2 C8 -0.3(4) . . . . ? N2 N1 C1 C2 178.6(3) . . . . ? Mn1 N1 C1 C2 1.8(6) . . . . ? N1 C1 C2 C3 -174.2(4) . . . . ? N1 C1 C2 C7 5.4(6) . . . . ? C7 C2 C3 C4 -0.2(7) . . . . ? C1 C2 C3 C4 179.3(4) . . . . ? C2 C3 C4 C5 2.7(7) . . . . ? C3 C4 C5 C6 -1.8(7) . . . . ? C4 C5 C6 C7 -1.4(7) . . . . ? Mn1 O1 C7 C2 -7.1(6) . . . . ? Mn1 O1 C7 C6 172.4(3) . . . . ? C3 C2 C7 O1 176.7(4) . . . . ? C1 C2 C7 O1 -2.9(6) . . . . ? C3 C2 C7 C6 -2.9(6) . . . . ? C1 C2 C7 C6 177.5(4) . . . . ? C5 C6 C7 O1 -175.8(4) . . . . ? C5 C6 C7 C2 3.7(6) . . . . ? N1 N2 C8 O2 -2.0(5) . . . . ? N1 N2 C8 C9 175.4(3) . . . . ? Mn1 O2 C8 N2 3.3(5) . . . . ? Mn1 O2 C8 C9 -174.2(3) . . . . ? N2 C8 C9 C13 18.7(6) . . . . ? O2 C8 C9 C13 -163.7(4) . . . . ? N2 C8 C9 C10 -159.4(4) . . . . ? O2 C8 C9 C10 18.2(5) . . . . ? C13 C9 C10 C11 -1.3(6) . . . . ? C8 C9 C10 C11 176.8(4) . . . . ? C12 N3 C11 C10 0.9(7) . . . . ? C9 C10 C11 N3 0.3(7) . . . . ? C11 N3 C12 C13 -0.9(7) . . . . ? C10 C9 C13 C12 1.3(6) . . . . ? C8 C9 C13 C12 -176.8(4) . . . . ? N3 C12 C13 C9 -0.1(7) . . . . ?