#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:24:57 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258872 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705325.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_7705325 loop_ _publ_author_name 'Lippi, Martina' 'Caputo, Josefina' 'Meneghetti, Fiorella' 'Castellano, Carlo' 'Mart\'i-Rujas, Javier' 'Cametti, Massimo' _publ_section_title ; Tuneable solvent adsorption and exchange by 1D bispidine-based Mn(II) coordination polymers via ligand design. ; _journal_issue 38 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13420 _journal_page_last 13429 _journal_paper_doi 10.1039/d0dt02734k _journal_volume 49 _journal_year 2020 _chemical_formula_sum 'C74 H76 Cl8 Mn N10 O16' _chemical_formula_weight 1699.98 _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-2017/1 _audit_update_record ; 2020-07-15 deposited with the CCDC. 2020-08-31 downloaded from the CCDC. ; _cell_angle_alpha 102.7850(10) _cell_angle_beta 111.7700(10) _cell_angle_gamma 102.8200(10) _cell_formula_units_Z 1 _cell_length_a 12.51240(10) _cell_length_b 13.03390(10) _cell_length_c 13.95310(10) _cell_measurement_reflns_used 34383 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 33.530825185 _cell_measurement_theta_min 1.93864113246 _cell_volume 1941.32(4) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.854 _diffrn_measured_fraction_theta_max 0.711 _diffrn_measurement_device_type 'CCD Pilatus 6M-Dectris' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.82656 _diffrn_reflns_av_R_equivalents 0.0992 _diffrn_reflns_av_unetI/netI 0.0587 _diffrn_reflns_Laue_measured_fraction_full 0.854 _diffrn_reflns_Laue_measured_fraction_max 0.711 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 50661 _diffrn_reflns_point_group_measured_fraction_full 0.854 _diffrn_reflns_point_group_measured_fraction_max 0.711 _diffrn_reflns_theta_full 29.731 _diffrn_reflns_theta_max 33.747 _diffrn_reflns_theta_min 1.978 _diffrn_source 'ALBA-Cells, Barcelona, Catalonia, Spain' _exptl_absorpt_coefficient_mu 0.726 _exptl_absorpt_correction_T_max 0.8622 _exptl_absorpt_correction_T_min 0.8614 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details empirical _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.454 _exptl_crystal_description Block _exptl_crystal_F_000 879 _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad 0.060 _refine_diff_density_max 1.163 _refine_diff_density_min -0.862 _refine_diff_density_rms 0.170 _refine_ls_extinction_coef 0.201(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 494 _refine_ls_number_reflns 7028 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0790 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+2.7351P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2092 _refine_ls_wR_factor_ref 0.2101 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6767 _reflns_number_total 7028 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02734k2.cif _cod_data_source_block L5NBTCM _cod_depositor_comments 'Adding full bibliography for 7705323--7705327.cif.' _cod_original_cell_volume 1941.32(3) _cod_database_code 7705325 _shelx_shelxl_version_number 2017/1 _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 0.965 _shelx_estimated_absorpt_t_max 0.975 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2017/1 at 15:01:53 on 15-Jul-2020 CELL 0.82656 12.5124 13.0339 13.9531 102.785 111.770 102.820 ZERR 1.00 0.0001 0.0001 0.0001 0.001 0.001 0.001 LATT 1 SFAC C H N O MN CL UNIT 74 76 10 16 1 8 MERG 2 OMIT -4 3 0 OMIT -4 3 1 OMIT -1 -3 2 FMAP 2 PLAN 20 SIZE 0.050 0.050 0.070 ACTA BOND $H LIST 6 L.S. 10 TEMP -173.00 WGHT 0.127100 2.735100 EXTI 0.200626 FVAR 0.93906 C29A 1 0.644483 0.793723 0.942404 11.00000 0.03055 0.04584 = 0.03093 0.00540 0.01270 0.01287 AFIX 43 H01A 2 0.611624 0.813577 0.992390 11.00000 -1.20000 AFIX 0 C1A 1 0.468612 0.816516 0.615368 11.00000 0.01982 0.02368 = 0.02405 0.00816 0.00885 0.00486 AFIX 43 H7 2 0.555109 0.849041 0.652078 11.00000 -1.20000 AFIX 0 C28A 1 0.725491 0.878560 0.931129 11.00000 0.03451 0.03458 = 0.03808 0.00505 0.00937 0.00925 AFIX 43 H01B 2 0.745860 0.954470 0.972393 11.00000 -1.20000 AFIX 0 C1S 1 0.492280 0.074013 0.825324 11.00000 0.04478 0.03697 = 0.03700 0.01083 0.02510 0.01058 AFIX 13 H1S 2 0.521726 0.055763 0.768218 11.00000 -1.20000 AFIX 0 C2A 1 0.415118 0.716674 0.624791 11.00000 0.02173 0.02046 = 0.02405 0.00926 0.00944 0.00758 AFIX 43 H2 2 0.464358 0.681076 0.665587 11.00000 -1.20000 AFIX 0 C2S 1 0.851870 0.375857 0.929618 11.00000 0.03808 0.03523 = 0.06172 0.01897 0.01812 0.01143 C3A 1 0.288373 0.668906 0.573868 11.00000 0.02076 0.01670 = 0.02223 0.00584 0.00951 0.00555 C3S 1 0.887332 0.354701 0.847645 11.00000 0.05640 0.04498 = 0.04945 0.00972 0.01705 0.01433 AFIX 43 H3S 2 0.841440 0.358348 0.777651 11.00000 -1.20000 AFIX 0 C4A 1 0.220774 0.725157 0.516050 11.00000 0.01939 0.02393 = 0.03271 0.01319 0.01020 0.00859 AFIX 43 H9 2 0.134021 0.696472 0.481824 11.00000 -1.20000 AFIX 0 C4S 1 0.994872 0.327285 0.871658 11.00000 0.06787 0.04987 = 0.06424 0.02071 0.04018 0.01953 AFIX 43 H4S 2 1.021588 0.310403 0.816437 11.00000 -1.20000 AFIX 0 C5A 1 0.282211 0.823904 0.509206 11.00000 0.02143 0.02547 = 0.03614 0.01578 0.01128 0.00986 AFIX 43 H18 2 0.235130 0.860975 0.468514 11.00000 -1.20000 AFIX 0 C5S 1 1.062378 0.324628 0.975147 11.00000 0.03918 0.03975 = 0.07316 0.01671 0.02291 0.01258 AFIX 43 H5S 2 1.136356 0.308618 0.991530 11.00000 -1.20000 AFIX 0 C6A 1 0.222719 0.559370 0.579544 11.00000 0.02098 0.01521 = 0.02470 0.00866 0.00999 0.00763 AFIX 13 H4 2 0.137714 0.529726 0.519087 11.00000 -1.20000 AFIX 0 C6S 1 1.021565 0.345141 1.052637 11.00000 0.05252 0.06359 = 0.06060 0.03580 0.02415 0.03062 AFIX 43 H6S 2 1.065294 0.338703 1.121810 11.00000 -1.20000 AFIX 0 C7A 1 0.276762 0.454440 0.451934 11.00000 0.03753 0.02403 = 0.02881 0.00964 0.01879 0.01398 AFIX 33 H3A 2 0.316886 0.524412 0.445346 11.00000 -1.50000 H3B 2 0.318301 0.400819 0.439968 11.00000 -1.50000 H3C 2 0.191110 0.423602 0.397049 11.00000 -1.50000 AFIX 0 C7S 1 0.918448 0.375059 1.033847 11.00000 0.04879 0.05331 = 0.05496 0.01932 0.02733 0.01842 AFIX 43 H7S 2 0.893973 0.394403 1.090274 11.00000 -1.20000 AFIX 0 C8A 1 0.222269 0.370570 0.570664 11.00000 0.02145 0.01620 = 0.02835 0.00772 0.01074 0.00706 AFIX 13 H11 2 0.137681 0.338343 0.509406 11.00000 -1.20000 AFIX 0 C9A 1 0.287587 0.287509 0.556015 11.00000 0.02300 0.01641 = 0.02837 0.00967 0.01115 0.00879 C10A 1 0.219740 0.177229 0.486137 11.00000 0.02152 0.01811 = 0.03401 0.00569 0.00761 0.00690 AFIX 43 H5 2 0.133378 0.154722 0.447073 11.00000 -1.20000 AFIX 0 C25A 1 0.661642 0.657996 0.809931 11.00000 0.03090 0.03964 = 0.03285 0.00384 0.01137 0.01249 AFIX 43 H011 2 0.640063 0.582401 0.767103 11.00000 -1.20000 AFIX 0 C11A 1 0.279404 0.101710 0.474583 11.00000 0.02331 0.01703 = 0.03229 0.00643 0.00895 0.00712 AFIX 43 H8 2 0.232156 0.027942 0.425007 11.00000 -1.20000 AFIX 0 C24A 1 0.611124 0.682637 0.883322 11.00000 0.02142 0.04107 = 0.02624 0.00904 0.00504 0.01130 C12A 1 0.465476 0.232857 0.596377 11.00000 0.02007 0.02111 = 0.02852 0.00641 0.01033 0.00740 AFIX 43 H15 2 0.551499 0.252622 0.635786 11.00000 -1.20000 AFIX 0 C13A 1 0.413628 0.314981 0.610872 11.00000 0.02072 0.01744 = 0.02915 0.00622 0.00987 0.00509 AFIX 43 H6 2 0.463558 0.389203 0.657729 11.00000 -1.20000 AFIX 0 C21A 1 0.129822 0.271187 0.669649 11.00000 0.03703 0.02625 = 0.05346 0.02226 0.02929 0.01686 C14A 1 0.210897 0.386011 0.680643 11.00000 0.02505 0.02224 = 0.03364 0.01547 0.01574 0.01126 C27A 1 0.774877 0.851686 0.860749 11.00000 0.02349 0.04488 = 0.03037 0.01191 0.00473 0.00720 C15A 1 0.213844 0.580043 0.691027 11.00000 0.01901 0.01843 = 0.02578 0.00870 0.01058 0.00781 C16A 1 0.143388 0.468486 0.689520 11.00000 0.02402 0.02177 = 0.02768 0.01110 0.01284 0.01017 C17A 1 0.332682 0.435903 0.787324 11.00000 0.02965 0.03049 = 0.02912 0.01463 0.01431 0.01561 AFIX 23 H12A 2 0.314947 0.443275 0.851538 11.00000 -1.20000 H12B 2 0.380652 0.384815 0.787782 11.00000 -1.20000 AFIX 0 C18A 1 0.337536 0.624088 0.795216 11.00000 0.02151 0.02514 = 0.02392 0.00751 0.00941 0.00885 AFIX 23 H16A 2 0.388055 0.696311 0.798778 11.00000 -1.20000 H16B 2 0.322442 0.637148 0.860971 11.00000 -1.20000 AFIX 0 C23A 1 0.522651 0.590772 0.893288 11.00000 0.02687 0.04108 = 0.02805 0.01262 0.00717 0.01499 AFIX 23 H23A 2 0.557189 0.530327 0.902855 11.00000 -1.20000 H23B 2 0.510694 0.620586 0.958845 11.00000 -1.20000 AFIX 0 C19A 1 0.136978 0.656848 0.692243 11.00000 0.02286 0.01928 = 0.03146 0.00666 0.01490 0.00665 C26A 1 0.741535 0.740307 0.798325 11.00000 0.03174 0.05131 = 0.03184 0.00612 0.01285 0.01204 AFIX 43 H20 2 0.773899 0.721152 0.747779 11.00000 -1.20000 AFIX 0 C20A 1 0.115204 0.814958 0.790636 11.00000 0.04685 0.04124 = 0.06068 -0.00713 0.01227 0.02860 AFIX 33 H30A 2 0.155738 0.872948 0.863007 11.00000 -1.50000 H30B 2 0.110887 0.849819 0.734480 11.00000 -1.50000 H30C 2 0.032404 0.773187 0.776632 11.00000 -1.50000 AFIX 0 C22A 1 0.102401 0.129097 0.744357 11.00000 0.07034 0.05813 = 0.08833 0.04618 0.02756 0.00437 AFIX 33 H31A 2 0.141406 0.111893 0.811136 11.00000 -1.50000 H31B 2 0.019960 0.128127 0.732836 11.00000 -1.50000 H31C 2 0.097416 0.073107 0.681563 11.00000 -1.50000 AFIX 0 C30A 1 0.890627 1.042268 0.903915 11.00000 0.03999 0.04534 = 0.05090 0.02109 0.00923 0.00720 AFIX 33 H34A 2 0.949580 1.087261 0.885989 11.00000 -1.50000 H34B 2 0.817456 1.064245 0.883729 11.00000 -1.50000 H34C 2 0.927376 1.054512 0.982708 11.00000 -1.50000 AFIX 0 N1S 3 0.743449 0.409575 0.911970 11.00000 0.04279 0.04103 = 0.08349 0.02947 0.02621 0.01551 N1 3 0.404296 0.869949 0.556797 11.00000 0.02203 0.02106 = 0.02817 0.00981 0.01073 0.00566 N3 3 0.403897 0.544998 0.795310 11.00000 0.02217 0.02881 = 0.02652 0.01082 0.00802 0.01110 N4 3 0.282771 0.476266 0.562582 11.00000 0.02485 0.01511 = 0.02701 0.00863 0.01399 0.00887 N2 3 0.400971 0.126632 0.529648 11.00000 0.02197 0.01859 = 0.02627 0.00788 0.00932 0.00754 O1 4 0.175034 0.240341 0.755660 11.00000 0.04713 0.04206 = 0.05976 0.03455 0.02227 0.01126 O1S 4 0.684224 0.409653 0.818027 11.00000 0.06579 0.05807 = 0.07081 0.00776 -0.00270 0.02675 O2 4 0.036604 0.215657 0.588839 11.00000 0.03386 0.02459 = 0.05311 0.01455 0.01898 0.00539 O2S 4 0.714108 0.433724 0.985274 11.00000 0.06726 0.07440 = 0.09916 0.03713 0.05274 0.03687 O3 4 0.050293 0.449087 0.700585 11.00000 0.02595 0.02839 = 0.04150 0.01321 0.01964 0.00909 O4 4 0.043400 0.642485 0.616147 11.00000 0.02320 0.02861 = 0.03735 0.00862 0.01039 0.01303 O5 4 0.184547 0.738925 0.787345 11.00000 0.03391 0.03262 = 0.03920 -0.00298 0.01002 0.01817 O7 4 0.857766 0.926743 0.844586 11.00000 0.03669 0.05137 = 0.03998 0.01431 0.01272 0.00527 MN 5 0.500000 1.000000 0.500000 10.50000 0.01924 0.01531 = 0.02176 0.00682 0.00850 0.00562 CL1 6 0.334154 0.907351 0.312339 11.00000 0.02262 0.02391 = 0.02338 0.00582 0.00683 0.00632 CL1S 6 0.395197 0.150784 0.789134 11.00000 0.09259 0.07612 = 0.05574 0.04190 0.04390 0.05459 CL2S 6 0.415430 -0.050846 0.834905 11.00000 0.05841 0.03286 = 0.04815 0.01161 0.02715 0.00758 CL3S 6 0.619449 0.154018 0.952970 11.00000 0.05273 0.04817 = 0.04107 0.00044 0.02076 0.00050 HKLF 4 REM shelxt_a.res in P-1 REM R1 = 0.0790 for 6767 Fo > 4sig(Fo) and 0.0799 for all 7028 data REM 494 parameters refined using 0 restraints END WGHT 0.1265 2.7514 REM Highest difference peak 1.163, deepest hole -0.862, 1-sigma level 0.170 Q1 1 0.3210 0.0823 0.7387 11.00000 0.05 1.14 Q2 1 0.8274 0.3963 0.7958 11.00000 0.05 1.12 Q3 1 1.0948 0.4353 1.0713 11.00000 0.05 1.02 Q4 1 0.8974 0.4995 0.8403 11.00000 0.05 0.89 Q5 1 1.1452 0.4570 1.0032 11.00000 0.05 0.88 Q6 1 0.9932 0.2452 0.9403 11.00000 0.05 0.77 Q7 1 0.7602 0.3585 0.8579 11.00000 0.05 0.72 Q8 1 -0.0070 0.1066 0.5868 11.00000 0.05 0.70 Q9 1 0.9447 0.2842 1.0727 11.00000 0.05 0.67 Q10 1 0.5616 0.1865 0.9099 11.00000 0.05 0.57 Q11 1 0.6680 0.6576 1.0533 11.00000 0.05 0.56 Q12 1 0.1445 -0.0159 0.3408 11.00000 0.05 0.53 Q13 1 0.2584 0.9358 0.8833 11.00000 0.05 0.52 Q14 1 0.5215 0.2077 0.8697 11.00000 0.05 0.48 Q15 1 0.1997 0.7450 0.8158 11.00000 0.05 0.48 Q16 1 0.2067 0.2216 0.9095 11.00000 0.05 0.48 Q17 1 0.4227 0.5971 0.9733 11.00000 0.05 0.46 Q18 1 0.4521 -0.0153 0.9862 11.00000 0.05 0.46 Q19 1 1.1766 0.2046 0.9460 11.00000 0.05 0.44 Q20 1 0.1324 0.3640 0.2921 11.00000 0.05 0.43 ; _shelx_res_checksum 95718 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 C29A C 0.6445(3) 0.7937(3) 0.9424(3) 0.0374(8) Uani 1 1 d . . . . . H01A H 0.611624 0.813577 0.992390 0.045 Uiso 1 1 calc R U . . . C1A C 0.4686(3) 0.8165(3) 0.6154(2) 0.0232(6) Uani 1 1 d . . . . . H7 H 0.555109 0.849041 0.652078 0.028 Uiso 1 1 calc R U . . . C28A C 0.7255(3) 0.8786(3) 0.9311(3) 0.0396(8) Uani 1 1 d . . . . . H01B H 0.745860 0.954470 0.972393 0.048 Uiso 1 1 calc R U . . . C1S C 0.4923(4) 0.0740(3) 0.8253(3) 0.0382(8) Uani 1 1 d . . . . . H1S H 0.521726 0.055763 0.768218 0.046 Uiso 1 1 calc R U . . . C2A C 0.4151(3) 0.7167(2) 0.6248(2) 0.0219(6) Uani 1 1 d . . . . . H2 H 0.464358 0.681076 0.665587 0.026 Uiso 1 1 calc R U . . . C2S C 0.8519(4) 0.3759(4) 0.9296(4) 0.0459(9) Uani 1 1 d . . . . . C3A C 0.2884(3) 0.6689(2) 0.5739(2) 0.0202(6) Uani 1 1 d . . . . . C3S C 0.8873(4) 0.3547(4) 0.8476(4) 0.0539(11) Uani 1 1 d . . . . . H3S H 0.841440 0.358348 0.777651 0.065 Uiso 1 1 calc R U . . . C4A C 0.2208(3) 0.7252(3) 0.5161(3) 0.0248(6) Uani 1 1 d . . . . . H9 H 0.134021 0.696472 0.481824 0.030 Uiso 1 1 calc R U . . . C4S C 0.9949(5) 0.3273(4) 0.8717(4) 0.0569(12) Uani 1 1 d . . . . . H4S H 1.021588 0.310403 0.816437 0.068 Uiso 1 1 calc R U . . . C5A C 0.2822(3) 0.8239(3) 0.5092(3) 0.0268(6) Uani 1 1 d . . . . . H18 H 0.235130 0.860975 0.468514 0.032 Uiso 1 1 calc R U . . . C5S C 1.0624(4) 0.3246(4) 0.9751(4) 0.0518(11) Uani 1 1 d . . . . . H5S H 1.136356 0.308618 0.991530 0.062 Uiso 1 1 calc R U . . . C6A C 0.2227(2) 0.5594(2) 0.5795(2) 0.0197(6) Uani 1 1 d . . . . . H4 H 0.137714 0.529726 0.519087 0.024 Uiso 1 1 calc R U . . . C6S C 1.0216(4) 0.3451(5) 1.0526(4) 0.0544(11) Uani 1 1 d . . . . . H6S H 1.065294 0.338703 1.121810 0.065 Uiso 1 1 calc R U . . . C7A C 0.2768(3) 0.4544(3) 0.4519(3) 0.0280(7) Uani 1 1 d . . . . . H3A H 0.316886 0.524412 0.445346 0.042 Uiso 1 1 calc R U . . . H3B H 0.318301 0.400819 0.439968 0.042 Uiso 1 1 calc R U . . . H3C H 0.191110 0.423602 0.397049 0.042 Uiso 1 1 calc R U . . . C7S C 0.9184(4) 0.3751(4) 1.0338(4) 0.0505(10) Uani 1 1 d . . . . . H7S H 0.893973 0.394403 1.090274 0.061 Uiso 1 1 calc R U . . . C8A C 0.2223(3) 0.3706(2) 0.5707(2) 0.0219(6) Uani 1 1 d . . . . . H11 H 0.137681 0.338343 0.509406 0.026 Uiso 1 1 calc R U . . . C9A C 0.2876(3) 0.2875(2) 0.5560(2) 0.0219(6) Uani 1 1 d . . . . . C10A C 0.2197(3) 0.1772(3) 0.4861(3) 0.0266(6) Uani 1 1 d . . . . . H5 H 0.133378 0.154722 0.447073 0.032 Uiso 1 1 calc R U . . . C25A C 0.6616(3) 0.6580(3) 0.8099(3) 0.0367(8) Uani 1 1 d . . . . . H011 H 0.640063 0.582401 0.767103 0.044 Uiso 1 1 calc R U . . . C11A C 0.2794(3) 0.1017(3) 0.4746(3) 0.0256(6) Uani 1 1 d . . . . . H8 H 0.232156 0.027942 0.425007 0.031 Uiso 1 1 calc R U . . . C24A C 0.6111(3) 0.6826(3) 0.8833(3) 0.0316(7) Uani 1 1 d . . . . . C12A C 0.4655(3) 0.2329(3) 0.5964(2) 0.0236(6) Uani 1 1 d . . . . . H15 H 0.551499 0.252622 0.635786 0.028 Uiso 1 1 calc R U . . . C13A C 0.4136(3) 0.3150(2) 0.6109(2) 0.0233(6) Uani 1 1 d . . . . . H6 H 0.463558 0.389203 0.657729 0.028 Uiso 1 1 calc R U . . . C21A C 0.1298(3) 0.2712(3) 0.6696(3) 0.0331(7) Uani 1 1 d . . . . . C14A C 0.2109(3) 0.3860(3) 0.6806(3) 0.0243(6) Uani 1 1 d . . . . . C27A C 0.7749(3) 0.8517(3) 0.8607(3) 0.0361(8) Uani 1 1 d . . . . . C15A C 0.2138(2) 0.5800(2) 0.6910(2) 0.0203(6) Uani 1 1 d . . . . . C16A C 0.1434(3) 0.4685(3) 0.6895(2) 0.0231(6) Uani 1 1 d . . . . . C17A C 0.3327(3) 0.4359(3) 0.7873(3) 0.0275(6) Uani 1 1 d . . . . . H12A H 0.314947 0.443275 0.851538 0.033 Uiso 1 1 calc R U . . . H12B H 0.380652 0.384815 0.787782 0.033 Uiso 1 1 calc R U . . . C18A C 0.3375(3) 0.6241(3) 0.7952(2) 0.0237(6) Uani 1 1 d . . . . . H16A H 0.388055 0.696311 0.798778 0.028 Uiso 1 1 calc R U . . . H16B H 0.322442 0.637148 0.860971 0.028 Uiso 1 1 calc R U . . . C23A C 0.5227(3) 0.5908(3) 0.8933(3) 0.0328(7) Uani 1 1 d . . . . . H23A H 0.557189 0.530327 0.902855 0.039 Uiso 1 1 calc R U . . . H23B H 0.510694 0.620586 0.958845 0.039 Uiso 1 1 calc R U . . . C19A C 0.1370(3) 0.6568(2) 0.6922(3) 0.0240(6) Uani 1 1 d . . . . . C26A C 0.7415(3) 0.7403(4) 0.7983(3) 0.0405(9) Uani 1 1 d . . . . . H20 H 0.773899 0.721152 0.747779 0.049 Uiso 1 1 calc R U . . . C20A C 0.1152(4) 0.8150(4) 0.7906(4) 0.0552(13) Uani 1 1 d . . . . . H30A H 0.155738 0.872948 0.863007 0.083 Uiso 1 1 calc R U . . . H30B H 0.110887 0.849819 0.734480 0.083 Uiso 1 1 calc R U . . . H30C H 0.032404 0.773187 0.776632 0.083 Uiso 1 1 calc R U . . . C22A C 0.1024(6) 0.1291(5) 0.7444(6) 0.0739(17) Uani 1 1 d . . . . . H31A H 0.141406 0.111893 0.811136 0.111 Uiso 1 1 calc R U . . . H31B H 0.019960 0.128127 0.732836 0.111 Uiso 1 1 calc R U . . . H31C H 0.097416 0.073107 0.681563 0.111 Uiso 1 1 calc R U . . . C30A C 0.8906(4) 1.0423(4) 0.9039(4) 0.0493(10) Uani 1 1 d . . . . . H34A H 0.949580 1.087261 0.885989 0.074 Uiso 1 1 calc R U . . . H34B H 0.817456 1.064245 0.883729 0.074 Uiso 1 1 calc R U . . . H34C H 0.927376 1.054512 0.982708 0.074 Uiso 1 1 calc R U . . . N1S N 0.7434(3) 0.4096(3) 0.9120(4) 0.0545(10) Uani 1 1 d . . . . . N1 N 0.4043(2) 0.8699(2) 0.5568(2) 0.0239(5) Uani 1 1 d . . . . . N3 N 0.4039(2) 0.5450(2) 0.7953(2) 0.0260(6) Uani 1 1 d . . . . . N4 N 0.2828(2) 0.4763(2) 0.5626(2) 0.0208(5) Uani 1 1 d . . . . . N2 N 0.4010(2) 0.1266(2) 0.5296(2) 0.0225(5) Uani 1 1 d . . . . . O1 O 0.1750(3) 0.2403(3) 0.7557(3) 0.0476(7) Uani 1 1 d . . . . . O1S O 0.6842(4) 0.4097(4) 0.8180(4) 0.0769(12) Uani 1 1 d . . . . . O2 O 0.0366(2) 0.2157(2) 0.5888(2) 0.0378(6) Uani 1 1 d . . . . . O2S O 0.7141(4) 0.4337(4) 0.9853(4) 0.0712(11) Uani 1 1 d . . . . . O3 O 0.0503(2) 0.4491(2) 0.7006(2) 0.0301(5) Uani 1 1 d . . . . . O4 O 0.0434(2) 0.6425(2) 0.6161(2) 0.0303(5) Uani 1 1 d . . . . . O5 O 0.1845(2) 0.7389(2) 0.7873(2) 0.0387(6) Uani 1 1 d . . . . . O7 O 0.8578(3) 0.9267(3) 0.8446(2) 0.0460(7) Uani 1 1 d . . . . . Mn Mn 0.500000 1.000000 0.500000 0.0189(2) Uani 1 2 d S . P . . Cl1 Cl 0.33415(6) 0.90735(6) 0.31234(6) 0.0250(2) Uani 1 1 d . . . . . Cl1S Cl 0.39520(14) 0.15078(13) 0.78913(10) 0.0627(4) Uani 1 1 d . . . . . Cl2S Cl 0.41543(10) -0.05085(8) 0.83491(8) 0.0471(3) Uani 1 1 d . . . . . Cl3S Cl 0.61945(10) 0.15402(9) 0.95297(9) 0.0530(3) Uani 1 1 d . . . . . 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 C29A 0.0306(16) 0.046(2) 0.0309(16) 0.0054(15) 0.0127(13) 0.0129(15) C1A 0.0198(12) 0.0237(14) 0.0240(13) 0.0082(12) 0.0089(10) 0.0049(11) C28A 0.0345(17) 0.0346(19) 0.0381(18) 0.0050(16) 0.0094(14) 0.0092(15) C1S 0.0448(19) 0.0370(19) 0.0370(17) 0.0108(15) 0.0251(16) 0.0106(15) C2A 0.0217(13) 0.0205(13) 0.0240(13) 0.0093(11) 0.0094(10) 0.0076(11) C2S 0.0381(19) 0.035(2) 0.062(2) 0.0190(19) 0.0181(18) 0.0114(16) C3A 0.0208(13) 0.0167(13) 0.0222(12) 0.0058(11) 0.0095(10) 0.0056(10) C3S 0.056(3) 0.045(2) 0.049(2) 0.010(2) 0.017(2) 0.014(2) C4A 0.0194(13) 0.0239(14) 0.0327(15) 0.0132(13) 0.0102(11) 0.0086(11) C4S 0.068(3) 0.050(3) 0.064(3) 0.021(2) 0.040(2) 0.020(2) C5A 0.0214(14) 0.0255(15) 0.0361(16) 0.0158(13) 0.0113(12) 0.0099(12) C5S 0.039(2) 0.040(2) 0.073(3) 0.017(2) 0.023(2) 0.0126(17) C6A 0.0210(12) 0.0152(12) 0.0247(13) 0.0087(11) 0.0100(10) 0.0076(10) C6S 0.053(2) 0.064(3) 0.061(3) 0.036(2) 0.024(2) 0.031(2) C7A 0.0375(16) 0.0240(15) 0.0288(15) 0.0096(13) 0.0188(13) 0.0140(13) C7S 0.049(2) 0.053(3) 0.055(2) 0.019(2) 0.027(2) 0.018(2) C8A 0.0214(13) 0.0162(13) 0.0283(14) 0.0077(12) 0.0107(11) 0.0071(10) C9A 0.0230(13) 0.0164(13) 0.0284(13) 0.0097(12) 0.0111(11) 0.0088(11) C10A 0.0215(13) 0.0181(14) 0.0340(15) 0.0057(13) 0.0076(11) 0.0069(11) C25A 0.0309(16) 0.0396(19) 0.0329(16) 0.0038(15) 0.0114(13) 0.0125(14) C11A 0.0233(14) 0.0170(13) 0.0323(15) 0.0064(12) 0.0089(12) 0.0071(11) C24A 0.0214(14) 0.0411(19) 0.0262(14) 0.0090(14) 0.0050(11) 0.0113(13) C12A 0.0201(13) 0.0211(14) 0.0285(14) 0.0064(12) 0.0103(11) 0.0074(11) C13A 0.0207(13) 0.0174(13) 0.0291(14) 0.0062(12) 0.0099(11) 0.0051(11) C21A 0.0370(17) 0.0262(16) 0.053(2) 0.0223(16) 0.0293(16) 0.0169(14) C14A 0.0250(14) 0.0222(14) 0.0336(15) 0.0155(13) 0.0157(12) 0.0113(12) C27A 0.0235(15) 0.045(2) 0.0304(16) 0.0119(15) 0.0047(12) 0.0072(14) C15A 0.0190(12) 0.0184(13) 0.0258(13) 0.0087(11) 0.0106(10) 0.0078(10) C16A 0.0240(13) 0.0218(14) 0.0277(13) 0.0111(12) 0.0128(11) 0.0102(11) C17A 0.0297(15) 0.0305(16) 0.0291(14) 0.0146(13) 0.0143(12) 0.0156(13) C18A 0.0215(13) 0.0251(14) 0.0239(13) 0.0075(12) 0.0094(11) 0.0089(11) C23A 0.0269(15) 0.0411(19) 0.0280(15) 0.0126(14) 0.0072(12) 0.0150(14) C19A 0.0229(13) 0.0193(13) 0.0315(14) 0.0067(12) 0.0149(12) 0.0067(11) C26A 0.0317(17) 0.051(2) 0.0318(17) 0.0061(16) 0.0128(14) 0.0120(16) C20A 0.047(2) 0.041(2) 0.061(3) -0.007(2) 0.0123(19) 0.0286(18) C22A 0.070(3) 0.058(3) 0.088(4) 0.046(3) 0.028(3) 0.004(3) C30A 0.040(2) 0.045(2) 0.051(2) 0.021(2) 0.0092(17) 0.0072(17) N1S 0.0428(19) 0.041(2) 0.083(3) 0.029(2) 0.026(2) 0.0155(16) N1 0.0220(12) 0.0211(12) 0.0282(12) 0.0098(10) 0.0107(10) 0.0057(10) N3 0.0222(12) 0.0288(14) 0.0265(12) 0.0108(11) 0.0080(10) 0.0111(10) N4 0.0248(11) 0.0151(11) 0.0270(12) 0.0086(10) 0.0140(9) 0.0089(9) N2 0.0220(11) 0.0186(12) 0.0263(12) 0.0079(10) 0.0093(10) 0.0075(9) O1 0.0471(15) 0.0421(16) 0.0598(17) 0.0345(15) 0.0223(13) 0.0113(13) O1S 0.066(2) 0.058(2) 0.071(2) 0.008(2) -0.0027(19) 0.0268(19) O2 0.0339(13) 0.0246(12) 0.0531(15) 0.0146(12) 0.0190(12) 0.0054(10) O2S 0.067(2) 0.074(3) 0.099(3) 0.037(2) 0.053(2) 0.037(2) O3 0.0259(11) 0.0284(12) 0.0415(12) 0.0132(10) 0.0196(10) 0.0091(9) O4 0.0232(10) 0.0286(12) 0.0374(12) 0.0086(10) 0.0104(9) 0.0130(9) O5 0.0339(12) 0.0326(13) 0.0392(13) -0.0030(11) 0.0100(10) 0.0182(10) O7 0.0367(13) 0.0514(17) 0.0400(14) 0.0143(13) 0.0127(11) 0.0053(12) Mn 0.0192(3) 0.0153(3) 0.0218(3) 0.0068(2) 0.0085(2) 0.0056(2) Cl1 0.0226(4) 0.0239(4) 0.0234(4) 0.0058(3) 0.0068(3) 0.0063(3) Cl1S 0.0926(9) 0.0761(9) 0.0557(6) 0.0419(6) 0.0439(6) 0.0546(8) Cl2S 0.0584(6) 0.0329(5) 0.0482(5) 0.0116(4) 0.0272(5) 0.0076(4) Cl3S 0.0527(6) 0.0482(6) 0.0411(5) 0.0004(4) 0.0208(4) 0.0005(5) 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' Cl Cl 0.1484 0.1585 '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 C24A C29A C28A 122.1(3) . . ? C24A C29A H01A 118.9 . . ? C28A C29A H01A 118.9 . . ? N1 C1A C2A 123.3(3) . . ? N1 C1A H7 118.3 . . ? C2A C1A H7 118.3 . . ? C27A C28A C29A 119.8(4) . . ? C27A C28A H01B 120.1 . . ? C29A C28A H01B 120.1 . . ? Cl1S C1S Cl2S 110.7(2) . . ? Cl1S C1S Cl3S 109.7(2) . . ? Cl2S C1S Cl3S 109.2(2) . . ? Cl1S C1S H1S 109.1 . . ? Cl2S C1S H1S 109.1 . . ? Cl3S C1S H1S 109.1 . . ? C1A C2A C3A 119.3(3) . . ? C1A C2A H2 120.3 . . ? C3A C2A H2 120.3 . . ? C3S C2S C7S 123.2(4) . . ? C3S C2S N1S 120.0(4) . . ? C7S C2S N1S 116.6(4) . . ? C4A C3A C2A 117.9(3) . . ? C4A C3A C6A 119.5(2) . . ? C2A C3A C6A 122.6(3) . . ? C2S C3S C4S 117.0(5) . . ? C2S C3S H3S 121.5 . . ? C4S C3S H3S 121.5 . . ? C5A C4A C3A 118.9(3) . . ? C5A C4A H9 120.6 . . ? C3A C4A H9 120.6 . . ? C5S C4S C3S 120.8(4) . . ? C5S C4S H4S 119.6 . . ? C3S C4S H4S 119.6 . . ? N1 C5A C4A 123.7(3) . . ? N1 C5A H18 118.1 . . ? C4A C5A H18 118.1 . . ? C6S C5S C4S 119.3(4) . . ? C6S C5S H5S 120.3 . . ? C4S C5S H5S 120.3 . . ? N4 C6A C3A 111.0(2) . . ? N4 C6A C15A 112.1(2) . . ? C3A C6A C15A 109.9(2) . . ? N4 C6A H4 107.9 . . ? C3A C6A H4 107.9 . . ? C15A C6A H4 107.9 . . ? C5S C6S C7S 121.9(5) . . ? C5S C6S H6S 119.0 . . ? C7S C6S H6S 119.0 . . ? N4 C7A H3A 109.5 . . ? N4 C7A H3B 109.5 . . ? H3A C7A H3B 109.5 . . ? N4 C7A H3C 109.5 . . ? H3A C7A H3C 109.5 . . ? H3B C7A H3C 109.5 . . ? C6S C7S C2S 117.6(4) . . ? C6S C7S H7S 121.2 . . ? C2S C7S H7S 121.2 . . ? N4 C8A C9A 110.8(2) . . ? N4 C8A C14A 112.9(2) . . ? C9A C8A C14A 110.1(2) . . ? N4 C8A H11 107.6 . . ? C9A C8A H11 107.6 . . ? C14A C8A H11 107.6 . . ? C13A C9A C10A 117.4(3) . . ? C13A C9A C8A 122.9(3) . . ? C10A C9A C8A 119.7(3) . . ? C11A C10A C9A 119.4(3) . . ? C11A C10A H5 120.3 . . ? C9A C10A H5 120.3 . . ? C26A C25A C24A 121.9(3) . . ? C26A C25A H011 119.1 . . ? C24A C25A H011 119.1 . . ? N2 C11A C10A 123.6(3) . . ? N2 C11A H8 118.2 . . ? C10A C11A H8 118.2 . . ? C29A C24A C25A 116.6(3) . . ? C29A C24A C23A 122.7(3) . . ? C25A C24A C23A 120.7(3) . . ? N2 C12A C13A 123.7(3) . . ? N2 C12A H15 118.1 . . ? C13A C12A H15 118.1 . . ? C12A C13A C9A 119.2(3) . . ? C12A C13A H6 120.4 . . ? C9A C13A H6 120.4 . . ? O2 C21A O1 124.1(3) . . ? O2 C21A C14A 122.5(3) . . ? O1 C21A C14A 113.4(3) . . ? C16A C14A C21A 108.2(2) . . ? C16A C14A C17A 105.3(2) . . ? C21A C14A C17A 112.8(3) . . ? C16A C14A C8A 107.5(2) . . ? C21A C14A C8A 106.5(2) . . ? C17A C14A C8A 116.2(2) . . ? C28A C27A O7 125.4(4) . . ? C28A C27A C26A 119.5(4) . . ? O7 C27A C26A 115.1(3) . . ? C16A C15A C19A 107.9(2) . . ? C16A C15A C18A 106.3(2) . . ? C19A C15A C18A 112.9(2) . . ? C16A C15A C6A 107.1(2) . . ? C19A C15A C6A 106.8(2) . . ? C18A C15A C6A 115.5(2) . . ? O3 C16A C15A 125.2(3) . . ? O3 C16A C14A 124.2(3) . . ? C15A C16A C14A 110.5(2) . . ? N3 C17A C14A 110.7(3) . . ? N3 C17A H12A 109.5 . . ? C14A C17A H12A 109.5 . . ? N3 C17A H12B 109.5 . . ? C14A C17A H12B 109.5 . . ? H12A C17A H12B 108.1 . . ? N3 C18A C15A 111.4(2) . . ? N3 C18A H16A 109.3 . . ? C15A C18A H16A 109.3 . . ? N3 C18A H16B 109.3 . . ? C15A C18A H16B 109.3 . . ? H16A C18A H16B 108.0 . . ? N3 C23A C24A 111.1(3) . . ? N3 C23A H23A 109.4 . . ? C24A C23A H23A 109.4 . . ? N3 C23A H23B 109.4 . . ? C24A C23A H23B 109.4 . . ? H23A C23A H23B 108.0 . . ? O4 C19A O5 124.0(3) . . ? O4 C19A C15A 123.2(3) . . ? O5 C19A C15A 112.8(3) . . ? C25A C26A C27A 120.0(3) . . ? C25A C26A H20 120.0 . . ? C27A C26A H20 120.0 . . ? O5 C20A H30A 109.5 . . ? O5 C20A H30B 109.5 . . ? H30A C20A H30B 109.5 . . ? O5 C20A H30C 109.5 . . ? H30A C20A H30C 109.5 . . ? H30B C20A H30C 109.5 . . ? O1 C22A H31A 109.5 . . ? O1 C22A H31B 109.5 . . ? H31A C22A H31B 109.5 . . ? O1 C22A H31C 109.5 . . ? H31A C22A H31C 109.5 . . ? H31B C22A H31C 109.5 . . ? O7 C30A H34A 109.5 . . ? O7 C30A H34B 109.5 . . ? H34A C30A H34B 109.5 . . ? O7 C30A H34C 109.5 . . ? H34A C30A H34C 109.5 . . ? H34B C30A H34C 109.5 . . ? O2S N1S O1S 123.1(4) . . ? O2S N1S C2S 120.9(4) . . ? O1S N1S C2S 116.0(4) . . ? C5A N1 C1A 116.8(3) . . ? C5A N1 Mn 121.0(2) . . ? C1A N1 Mn 119.63(19) . . ? C17A N3 C18A 111.9(2) . . ? C17A N3 C23A 111.3(3) . . ? C18A N3 C23A 110.1(3) . . ? C8A N4 C6A 111.7(2) . . ? C8A N4 C7A 108.6(2) . . ? C6A N4 C7A 108.3(2) . . ? C11A N2 C12A 116.5(3) . . ? C11A N2 Mn 122.62(19) . 1_545 ? C12A N2 Mn 120.56(19) . 1_545 ? C21A O1 C22A 114.1(4) . . ? C19A O5 C20A 114.2(3) . . ? C27A O7 C30A 116.8(3) . . ? N1 Mn N1 180.00(10) . 2_676 ? N1 Mn N2 83.59(9) . 2_666 ? N1 Mn N2 96.41(9) 2_676 2_666 ? N1 Mn N2 96.41(9) . 1_565 ? N1 Mn N2 83.59(9) 2_676 1_565 ? N2 Mn N2 180.0 2_666 1_565 ? N1 Mn Cl1 90.32(7) . 2_676 ? N1 Mn Cl1 89.68(7) 2_676 2_676 ? N2 Mn Cl1 88.95(6) 2_666 2_676 ? N2 Mn Cl1 91.05(6) 1_565 2_676 ? N1 Mn Cl1 89.68(7) . . ? N1 Mn Cl1 90.32(7) 2_676 . ? N2 Mn Cl1 91.05(6) 2_666 . ? N2 Mn Cl1 88.95(6) 1_565 . ? Cl1 Mn Cl1 180.0 2_676 . ? 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 C29A C24A 1.378(5) . ? C29A C28A 1.405(6) . ? C29A H01A 0.9500 . ? C1A N1 1.347(4) . ? C1A C2A 1.383(4) . ? C1A H7 0.9500 . ? C28A C27A 1.365(5) . ? C28A H01B 0.9500 . ? C1S Cl1S 1.744(5) . ? C1S Cl2S 1.757(4) . ? C1S Cl3S 1.769(4) . ? C1S H1S 1.0000 . ? C2A C3A 1.392(4) . ? C2A H2 0.9500 . ? C2S C3S 1.368(7) . ? C2S C7S 1.386(7) . ? C2S N1S 1.469(6) . ? C3A C4A 1.391(5) . ? C3A C6A 1.516(4) . ? C3S C4S 1.408(7) . ? C3S H3S 0.9500 . ? C4A C5A 1.388(4) . ? C4A H9 0.9500 . ? C4S C5S 1.389(8) . ? C4S H4S 0.9500 . ? C5A N1 1.341(4) . ? C5A H18 0.9500 . ? C5S C6S 1.358(7) . ? C5S H5S 0.9500 . ? C6A N4 1.474(4) . ? C6A C15A 1.569(4) . ? C6A H4 1.0000 . ? C6S C7S 1.380(7) . ? C6S H6S 0.9500 . ? C7A N4 1.477(4) . ? C7A H3A 0.9800 . ? C7A H3B 0.9800 . ? C7A H3C 0.9800 . ? C7S H7S 0.9500 . ? C8A N4 1.467(4) . ? C8A C9A 1.517(4) . ? C8A C14A 1.566(4) . ? C8A H11 1.0000 . ? C9A C13A 1.391(4) . ? C9A C10A 1.401(4) . ? C10A C11A 1.377(4) . ? C10A H5 0.9500 . ? C25A C26A 1.378(6) . ? C25A C24A 1.406(5) . ? C25A H011 0.9500 . ? C11A N2 1.346(4) . ? C11A H8 0.9500 . ? C24A C23A 1.509(5) . ? C12A N2 1.346(4) . ? C12A C13A 1.385(4) . ? C12A H15 0.9500 . ? C13A H6 0.9500 . ? C21A O2 1.202(5) . ? C21A O1 1.316(5) . ? C21A C14A 1.550(4) . ? C14A C16A 1.519(4) . ? C14A C17A 1.552(4) . ? C27A O7 1.380(5) . ? C27A C26A 1.394(6) . ? C15A C16A 1.515(4) . ? C15A C19A 1.536(4) . ? C15A C18A 1.551(4) . ? C16A O3 1.210(4) . ? C17A N3 1.457(4) . ? C17A H12A 0.9900 . ? C17A H12B 0.9900 . ? C18A N3 1.460(4) . ? C18A H16A 0.9900 . ? C18A H16B 0.9900 . ? C23A N3 1.474(4) . ? C23A H23A 0.9900 . ? C23A H23B 0.9900 . ? C19A O4 1.194(4) . ? C19A O5 1.328(4) . ? C26A H20 0.9500 . ? C20A O5 1.459(4) . ? C20A H30A 0.9800 . ? C20A H30B 0.9800 . ? C20A H30C 0.9800 . ? C22A O1 1.470(6) . ? C22A H31A 0.9800 . ? C22A H31B 0.9800 . ? C22A H31C 0.9800 . ? C30A O7 1.429(6) . ? C30A H34A 0.9800 . ? C30A H34B 0.9800 . ? C30A H34C 0.9800 . ? N1S O2S 1.211(6) . ? N1S O1S 1.244(6) . ? N1 Mn 2.309(3) . ? N2 Mn 2.327(3) 1_545 ? Mn Cl1 2.4655(7) 2_676 ? Mn Cl1 2.4655(7) . ?