#------------------------------------------------------------------------------ #$Date: 2018-01-27 04:49:23 +0200 (Sat, 27 Jan 2018) $ #$Revision: 205769 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045411.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_7045411 loop_ _publ_author_name 'Mahapatra, Prithwish' 'Giri, Sanjib' 'Drew, Michael G.B' 'Ghosh, Ashutosh' _publ_section_title ; Control of Nuclearity in Heterometallic CuIIMnII Complexes Derived from Asymmetric Schiff Bases: Structures and Magnetic Properties ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C7DT04766E _journal_year 2018 _chemical_formula_moiety 'C40 H42 Cl2 Cu2 Mn N6 O4,2(C2 H3 N)' _chemical_formula_sum 'C44 H48 Cl2 Cu2 Mn N8 O4' _chemical_formula_weight 1005.84 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-01-23 deposited with the CCDC. 2018-01-26 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 118.944(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 27.370(5) _cell_length_b 10.066(5) _cell_length_c 19.407(5) _cell_measurement_reflns_used 14988 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.789 _cell_measurement_theta_min 1.700 _cell_volume 4679(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _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 0.0821 _diffrn_reflns_av_unetI/netI 0.0765 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 14988 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 24.789 _diffrn_reflns_theta_max 24.789 _diffrn_reflns_theta_min 1.700 _exptl_absorpt_coefficient_mu 1.330 _exptl_absorpt_correction_T_max 0.961 _exptl_absorpt_correction_T_min 0.923 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.428 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prisamatic _exptl_crystal_F_000 2068 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.604 _refine_diff_density_min -0.469 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 279 _refine_ls_number_reflns 3977 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0495 _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^)+(0.0542P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1132 _refine_ls_wR_factor_ref 0.1283 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2754 _reflns_number_total 4023 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt04766e2.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to 'empirical' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7045411 _shelx_shelxl_version_number 2014/7 _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_res_file ; agpm73_0m.res created by SHELXL-2014/7 TITL agpm73_0m in C 2/c CELL 0.71073 27.3700 10.0660 19.4070 90.000 118.944 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O Cl Mn Cu UNIT 210 210 25 25 5 5 10 MERG 2 OMIT -3 50.2 L.S. 4 ACTA FMAP 2 PLAN 25 WGHT 0.054200 FVAR 0.05760 CU1 7 0.431937 0.176046 0.652044 11.00000 0.03503 0.03019 = 0.06602 -0.00230 0.02317 -0.00156 MN1 6 0.500000 0.436298 0.750000 10.50000 0.03163 0.03178 = 0.06220 0.00000 0.01828 0.00000 CL1 5 0.476532 0.597740 0.824218 11.00000 0.06251 0.04796 = 0.08183 -0.00105 0.03851 0.00684 O1 4 0.418631 0.358427 0.667304 11.00000 0.03094 0.03266 = 0.07325 -0.00262 0.01989 0.00120 O2 4 0.504690 0.245667 0.677412 11.00000 0.04037 0.04279 = 0.08196 -0.01961 0.03416 -0.01237 N2 3 0.449252 0.003345 0.622973 11.00000 0.03988 0.03410 = 0.06917 -0.00661 0.01889 -0.00189 N1 3 0.362163 0.121783 0.653057 11.00000 0.03731 0.03236 = 0.06321 0.00308 0.02132 -0.00378 C13 1 0.533164 0.074280 0.618082 11.00000 0.04253 0.05001 = 0.06079 -0.01061 0.02009 0.00374 C6 1 0.319030 0.338498 0.609125 11.00000 0.03722 0.03985 = 0.05995 -0.00627 0.02267 -0.00021 C1 1 0.367716 0.412057 0.625638 11.00000 0.03776 0.03662 = 0.05382 -0.00470 0.01846 0.00241 C2 1 0.362964 0.542997 0.600757 11.00000 0.04430 0.03223 = 0.08612 -0.00308 0.01959 -0.00325 AFIX 43 H2 2 0.394988 0.591944 0.613141 11.00000 -1.20000 AFIX 0 C5 1 0.266753 0.403908 0.564942 11.00000 0.03491 0.06053 = 0.08347 -0.01467 0.01424 -0.00173 AFIX 43 H5 2 0.234162 0.357919 0.553163 11.00000 -1.20000 AFIX 0 C7 1 0.320539 0.201442 0.636514 11.00000 0.03676 0.04447 = 0.06039 -0.00941 0.01922 -0.00480 C18 1 0.538904 0.200367 0.651989 11.00000 0.03735 0.04948 = 0.06142 -0.00006 0.02520 0.00496 C9 1 0.358702 -0.014782 0.680802 11.00000 0.05609 0.04411 = 0.07272 0.00352 0.02775 -0.01022 AFIX 23 H9A 2 0.322951 -0.053377 0.644126 11.00000 -1.20000 H9B 2 0.360037 -0.007809 0.731538 11.00000 -1.20000 AFIX 0 C17 1 0.583861 0.281239 0.661300 11.00000 0.04724 0.05556 = 0.08198 -0.00477 0.03702 -0.00217 AFIX 43 H17 2 0.588470 0.365257 0.683551 11.00000 -1.20000 AFIX 0 C8 1 0.271891 0.158113 0.648049 11.00000 0.06043 0.06296 = 0.11491 -0.00018 0.05110 -0.00283 AFIX 137 H8A 2 0.247365 0.102337 0.604968 11.00000 -1.50000 H8B 2 0.251831 0.234993 0.649976 11.00000 -1.50000 H8C 2 0.285693 0.109593 0.696500 11.00000 -1.50000 AFIX 0 C11 1 0.413368 -0.110017 0.617581 11.00000 0.05382 0.03536 = 0.09714 -0.01014 0.02631 -0.00668 AFIX 23 H11A 2 0.431034 -0.192754 0.616175 11.00000 -1.20000 H11B 2 0.377729 -0.103508 0.569758 11.00000 -1.20000 AFIX 0 C12 1 0.490286 -0.019053 0.609789 11.00000 0.05092 0.03948 = 0.06699 -0.00864 0.02030 0.00708 AFIX 43 H12 2 0.492706 -0.104257 0.593154 11.00000 -1.20000 AFIX 0 C14 1 0.572213 0.032548 0.594880 11.00000 0.06264 0.07696 = 0.08366 -0.02191 0.03636 0.01269 AFIX 43 H14 2 0.568282 -0.051052 0.572382 11.00000 -1.20000 AFIX 0 C3 1 0.310877 0.601571 0.557575 11.00000 0.05772 0.04236 = 0.10868 0.01083 0.01811 0.00783 AFIX 43 H3 2 0.308399 0.689059 0.540787 11.00000 -1.20000 AFIX 0 C10 1 0.404615 -0.107413 0.688662 11.00000 0.05597 0.03390 = 0.08640 0.00968 0.02097 -0.00653 AFIX 23 H10A 2 0.439264 -0.080967 0.734253 11.00000 -1.20000 H10B 2 0.395875 -0.196644 0.698183 11.00000 -1.20000 AFIX 0 C16 1 0.620966 0.236219 0.637554 11.00000 0.05750 0.08921 = 0.08405 -0.00251 0.04365 -0.00769 AFIX 43 H16 2 0.650232 0.290941 0.643880 11.00000 -1.20000 AFIX 0 N5 3 0.373709 0.222910 0.480721 11.00000 0.07948 0.08259 = 0.12074 -0.00144 0.05441 0.00315 C4 1 0.262807 0.531879 0.539250 11.00000 0.04531 0.05364 = 0.10439 0.00081 0.00593 0.01139 AFIX 43 H4 2 0.228042 0.571473 0.509715 11.00000 -1.20000 AFIX 0 C21 1 0.400650 0.308835 0.483040 11.00000 0.06454 0.08212 = 0.07098 -0.00447 0.03579 0.00369 C15 1 0.615719 0.111632 0.604547 11.00000 0.06321 0.10569 = 0.10153 -0.01962 0.05577 0.00022 AFIX 43 H15 2 0.641255 0.082269 0.589248 11.00000 -1.20000 AFIX 0 C23 1 0.285953 0.281709 0.224332 11.00000 0.08998 0.08514 = 0.17178 -0.01703 0.08969 0.00034 C24 1 0.318018 0.401837 0.258234 11.00000 0.10111 0.11868 = 0.12132 -0.01386 0.06275 -0.02939 AFIX 137 H24A 2 0.353544 0.394709 0.259877 11.00000 -1.50000 H24B 2 0.323659 0.413396 0.310690 11.00000 -1.50000 H24C 2 0.298062 0.476865 0.226559 11.00000 -1.50000 AFIX 0 N6 3 0.261265 0.190651 0.197486 11.00000 0.12588 0.10128 = 0.34084 -0.07643 0.15656 -0.02664 C22 1 0.436054 0.418048 0.488176 11.00000 0.13065 0.12465 = 0.09594 -0.00568 0.05728 -0.04232 AFIX 137 H22A 2 0.414205 0.497805 0.470349 11.00000 -1.50000 H22B 2 0.452911 0.400214 0.455766 11.00000 -1.50000 H22C 2 0.464703 0.429104 0.541846 11.00000 -1.50000 AFIX 0 HKLF 4 REM agpm73_0m in C 2/c REM R1 = 0.0495 for 2754 Fo > 4sig(Fo) and 0.0811 for all 3977 data REM 279 parameters refined using 0 restraints END WGHT 0.0542 0.0000 REM Highest difference peak 0.604, deepest hole -0.469, 1-sigma level 0.071 Q1 1 0.4129 0.1204 0.6827 11.00000 0.05 0.60 Q2 1 0.4179 0.2242 0.6884 11.00000 0.05 0.60 Q3 1 0.4504 0.1182 0.6200 11.00000 0.05 0.57 Q4 1 0.4502 0.2321 0.6199 11.00000 0.05 0.55 Q5 1 0.4855 0.4822 0.7874 11.00000 0.05 0.48 Q6 1 0.4202 0.2073 0.5688 11.00000 0.05 0.41 Q7 1 0.4802 0.3828 0.7785 11.00000 0.05 0.40 Q8 1 0.4995 0.5595 0.7878 11.00000 0.05 0.38 Q9 1 0.4239 0.3137 0.6334 11.00000 0.05 0.36 Q10 1 0.3915 0.1633 0.5655 11.00000 0.05 0.34 Q11 1 0.3906 0.1718 0.6121 11.00000 0.05 0.34 Q12 1 0.4649 0.1815 0.7375 11.00000 0.05 0.33 Q13 1 0.5028 0.0499 0.5853 11.00000 0.05 0.33 Q14 1 0.4780 0.1573 0.7010 11.00000 0.05 0.33 Q15 1 0.4622 0.5403 0.8596 11.00000 0.05 0.33 Q16 1 0.4605 0.4184 0.7089 11.00000 0.05 0.33 Q17 1 0.4329 0.0350 0.6526 11.00000 0.05 0.32 Q18 1 0.4260 0.1949 0.7397 11.00000 0.05 0.30 Q19 1 0.4589 0.6570 0.8492 11.00000 0.05 0.30 Q20 1 0.5060 0.1781 0.7081 11.00000 0.05 0.28 Q21 1 0.5170 0.5937 0.9169 11.00000 0.05 0.28 Q22 1 0.3690 0.2845 0.4455 11.00000 0.05 0.28 Q23 1 0.5019 0.2840 0.7199 11.00000 0.05 0.27 Q24 1 0.4948 0.4444 0.6695 11.00000 0.05 0.25 Q25 1 0.5065 -0.1542 0.5682 11.00000 0.05 0.25 ; _shelx_res_checksum 17863 loop_ _space_group_symop_operation_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_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 Cu1 Cu 0.43194(2) 0.17605(5) 0.65204(3) 0.0443(2) Uani 1 1 d . . . Mn1 Mn 0.5000 0.43630(9) 0.7500 0.0437(3) Uani 1 2 d S T P Cl1 Cl 0.47653(5) 0.59774(12) 0.82422(8) 0.0626(4) Uani 1 1 d . . . O1 O 0.41863(10) 0.3584(3) 0.66730(17) 0.0479(7) Uani 1 1 d . . . O2 O 0.50469(11) 0.2457(3) 0.67741(18) 0.0531(8) Uani 1 1 d . . . N2 N 0.44925(13) 0.0033(3) 0.6230(2) 0.0509(9) Uani 1 1 d . . . N1 N 0.36216(13) 0.1218(3) 0.6531(2) 0.0456(9) Uani 1 1 d . . . C13 C 0.53316(17) 0.0743(5) 0.6181(3) 0.0532(12) Uani 1 1 d . . . C6 C 0.31903(16) 0.3385(4) 0.6091(3) 0.0460(11) Uani 1 1 d . . . C1 C 0.36772(15) 0.4121(4) 0.6256(2) 0.0443(11) Uani 1 1 d . . . C2 C 0.36296(18) 0.5430(4) 0.6008(3) 0.0593(13) Uani 1 1 d . . . H2 H 0.3950 0.5919 0.6131 0.071 Uiso 1 1 calc R U . C5 C 0.26675(17) 0.4039(5) 0.5649(3) 0.0657(15) Uani 1 1 d . . . H5 H 0.2342 0.3579 0.5532 0.079 Uiso 1 1 calc R U . C7 C 0.32054(16) 0.2014(4) 0.6365(3) 0.0490(12) Uani 1 1 d . . . C18 C 0.53890(16) 0.2004(4) 0.6520(3) 0.0489(11) Uani 1 1 d . . . C9 C 0.35870(18) -0.0148(5) 0.6808(3) 0.0591(13) Uani 1 1 d . . . H9A H 0.3230 -0.0534 0.6441 0.071 Uiso 1 1 calc R U . H9B H 0.3600 -0.0078 0.7315 0.071 Uiso 1 1 calc R U . C17 C 0.58386(17) 0.2812(5) 0.6613(3) 0.0592(13) Uani 1 1 d . . . H17 H 0.5885 0.3653 0.6836 0.071 Uiso 1 1 calc R U . C8 C 0.2719(2) 0.1581(5) 0.6480(4) 0.0758(16) Uani 1 1 d . . . H8A H 0.2474 0.1023 0.6050 0.114 Uiso 1 1 calc R U . H8B H 0.2518 0.2350 0.6500 0.114 Uiso 1 1 calc R U . H8C H 0.2857 0.1096 0.6965 0.114 Uiso 1 1 calc R U . C11 C 0.41337(19) -0.1100(5) 0.6176(3) 0.0664(15) Uani 1 1 d . . . H11A H 0.4310 -0.1928 0.6162 0.080 Uiso 1 1 calc R U . H11B H 0.3777 -0.1035 0.5698 0.080 Uiso 1 1 calc R U . C12 C 0.49029(17) -0.0191(5) 0.6098(3) 0.0559(12) Uani 1 1 d . . . H12 H 0.4927 -0.1043 0.5932 0.067 Uiso 1 1 calc R U . C14 C 0.5722(2) 0.0325(6) 0.5949(3) 0.0740(16) Uani 1 1 d . . . H14 H 0.5683 -0.0511 0.5724 0.089 Uiso 1 1 calc R U . C3 C 0.3109(2) 0.6016(5) 0.5576(3) 0.0789(17) Uani 1 1 d . . . H3 H 0.3084 0.6891 0.5408 0.095 Uiso 1 1 calc R U . C10 C 0.40462(19) -0.1074(4) 0.6887(3) 0.0644(14) Uani 1 1 d . . . H10A H 0.4393 -0.0810 0.7343 0.077 Uiso 1 1 calc R U . H10B H 0.3959 -0.1966 0.6982 0.077 Uiso 1 1 calc R U . C16 C 0.6210(2) 0.2362(6) 0.6376(3) 0.0730(15) Uani 1 1 d . . . H16 H 0.6502 0.2909 0.6439 0.088 Uiso 1 1 calc R U . N5 N 0.3737(2) 0.2229(5) 0.4807(3) 0.0918(16) Uani 1 1 d . . . C4 C 0.26281(19) 0.5319(5) 0.5393(3) 0.0805(18) Uani 1 1 d . . . H4 H 0.2280 0.5715 0.5097 0.097 Uiso 1 1 calc R U . C21 C 0.4006(2) 0.3088(6) 0.4830(3) 0.0713(16) Uani 1 1 d . . . C15 C 0.6157(2) 0.1116(6) 0.6045(4) 0.0834(18) Uani 1 1 d . . . H15 H 0.6413 0.0823 0.5892 0.100 Uiso 1 1 calc R U . C23 C 0.2860(3) 0.2817(8) 0.2243(5) 0.105(2) Uani 1 1 d . . . C24 C 0.3180(3) 0.4018(7) 0.2582(4) 0.110(2) Uani 1 1 d . . . H24A H 0.3535 0.3947 0.2599 0.165 Uiso 1 1 calc R U . H24B H 0.3237 0.4134 0.3107 0.165 Uiso 1 1 calc R U . H24C H 0.2981 0.4769 0.2266 0.165 Uiso 1 1 calc R U . N6 N 0.2613(3) 0.1907(7) 0.1975(6) 0.171(4) Uani 1 1 d . . . C22 C 0.4361(3) 0.4180(7) 0.4882(4) 0.116(2) Uani 1 1 d . . . H22A H 0.4142 0.4978 0.4703 0.174 Uiso 1 1 calc R U . H22B H 0.4529 0.4002 0.4558 0.174 Uiso 1 1 calc R U . H22C H 0.4647 0.4291 0.5418 0.174 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 Cu1 0.0350(3) 0.0302(3) 0.0660(4) -0.0023(3) 0.0232(3) -0.0016(2) Mn1 0.0316(4) 0.0318(5) 0.0622(6) 0.000 0.0183(4) 0.000 Cl1 0.0625(7) 0.0480(8) 0.0818(9) -0.0010(6) 0.0385(7) 0.0068(6) O1 0.0309(13) 0.0327(17) 0.073(2) -0.0026(15) 0.0199(14) 0.0012(12) O2 0.0404(15) 0.0428(18) 0.082(2) -0.0196(17) 0.0342(15) -0.0124(13) N2 0.0399(18) 0.034(2) 0.069(3) -0.0066(19) 0.0189(18) -0.0019(16) N1 0.0373(18) 0.032(2) 0.063(2) 0.0031(18) 0.0213(17) -0.0038(15) C13 0.043(2) 0.050(3) 0.061(3) -0.011(2) 0.020(2) 0.004(2) C6 0.037(2) 0.040(3) 0.060(3) -0.006(2) 0.023(2) -0.0002(19) C1 0.038(2) 0.037(3) 0.054(3) -0.005(2) 0.018(2) 0.0024(19) C2 0.044(2) 0.032(3) 0.086(4) -0.003(2) 0.020(2) -0.003(2) C5 0.035(2) 0.061(4) 0.083(4) -0.015(3) 0.014(2) -0.002(2) C7 0.037(2) 0.044(3) 0.060(3) -0.009(2) 0.019(2) -0.005(2) C18 0.037(2) 0.049(3) 0.061(3) 0.000(2) 0.025(2) 0.005(2) C9 0.056(3) 0.044(3) 0.073(3) 0.004(3) 0.028(2) -0.010(2) C17 0.047(2) 0.056(3) 0.082(4) -0.005(3) 0.037(3) -0.002(2) C8 0.060(3) 0.063(4) 0.115(5) 0.000(3) 0.051(3) -0.003(3) C11 0.054(3) 0.035(3) 0.097(4) -0.010(3) 0.026(3) -0.007(2) C12 0.051(3) 0.039(3) 0.067(3) -0.009(2) 0.020(2) 0.007(2) C14 0.063(3) 0.077(4) 0.084(4) -0.022(3) 0.036(3) 0.013(3) C3 0.058(3) 0.042(3) 0.109(4) 0.011(3) 0.018(3) 0.008(2) C10 0.056(3) 0.034(3) 0.086(4) 0.010(3) 0.021(3) -0.007(2) C16 0.058(3) 0.089(5) 0.084(4) -0.003(4) 0.044(3) -0.008(3) N5 0.079(3) 0.083(4) 0.121(4) -0.001(3) 0.054(3) 0.003(3) C4 0.045(3) 0.054(4) 0.104(4) 0.001(3) 0.006(3) 0.011(2) C21 0.065(3) 0.082(5) 0.071(4) -0.004(3) 0.036(3) 0.004(3) C15 0.063(3) 0.106(5) 0.102(5) -0.020(4) 0.056(3) 0.000(3) C23 0.090(5) 0.085(5) 0.172(7) -0.017(5) 0.090(5) 0.000(4) C24 0.101(5) 0.119(6) 0.121(6) -0.014(5) 0.063(4) -0.029(4) N6 0.126(5) 0.101(5) 0.341(12) -0.076(6) 0.157(7) -0.027(4) C22 0.131(6) 0.125(6) 0.096(5) -0.006(4) 0.057(4) -0.042(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' Cl Cl 0.1484 0.1585 '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' Cu Cu 0.3201 1.2651 '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 O1 Cu1 O2 82.15(11) . . O1 Cu1 N2 169.72(15) . . O2 Cu1 N2 91.84(13) . . O1 Cu1 N1 90.36(13) . . O2 Cu1 N1 165.42(14) . . N2 Cu1 N1 97.25(15) . . O1 Mn1 O1 137.56(15) 2_656 . O1 Mn1 O2 79.58(11) 2_656 . O1 Mn1 O2 66.85(10) . . O1 Mn1 O2 66.85(10) 2_656 2_656 O1 Mn1 O2 79.58(11) . 2_656 O2 Mn1 O2 75.10(15) . 2_656 O1 Mn1 Cl1 105.79(8) 2_656 . O1 Mn1 Cl1 101.96(8) . . O2 Mn1 Cl1 165.74(7) . . O2 Mn1 Cl1 94.63(8) 2_656 . O1 Mn1 Cl1 101.96(8) 2_656 2_656 O1 Mn1 Cl1 105.79(8) . 2_656 O2 Mn1 Cl1 94.63(8) . 2_656 O2 Mn1 Cl1 165.74(7) 2_656 2_656 Cl1 Mn1 Cl1 97.07(7) . 2_656 C1 O1 Cu1 120.7(2) . . C1 O1 Mn1 134.2(3) . . Cu1 O1 Mn1 104.85(11) . . C18 O2 Cu1 127.0(3) . . C18 O2 Mn1 137.0(3) . . Cu1 O2 Mn1 95.58(11) . . C12 N2 C11 117.7(4) . . C12 N2 Cu1 124.7(3) . . C11 N2 Cu1 117.5(3) . . C7 N1 C9 117.1(4) . . C7 N1 Cu1 123.9(3) . . C9 N1 Cu1 118.9(3) . . C18 C13 C14 119.3(4) . . C18 C13 C12 122.6(4) . . C14 C13 C12 118.0(4) . . C1 C6 C5 117.0(4) . . C1 C6 C7 123.3(4) . . C5 C6 C7 119.7(4) . . O1 C1 C2 119.2(4) . . O1 C1 C6 121.0(4) . . C2 C1 C6 119.8(4) . . C3 C2 C1 120.6(4) . . C4 C5 C6 122.3(4) . . N1 C7 C6 122.4(4) . . N1 C7 C8 120.9(4) . . C6 C7 C8 116.7(4) . . O2 C18 C13 123.0(4) . . O2 C18 C17 118.7(4) . . C13 C18 C17 118.3(4) . . N1 C9 C10 114.1(4) . . C16 C17 C18 120.3(5) . . N2 C11 C10 108.4(4) . . N2 C12 C13 127.0(4) . . C15 C14 C13 121.8(5) . . C4 C3 C2 120.9(5) . . C11 C10 C9 114.2(4) . . C17 C16 C15 121.6(5) . . C5 C4 C3 119.3(4) . . N5 C21 C22 178.5(7) . . C14 C15 C16 118.6(5) . . N6 C23 C24 179.1(10) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 O1 1.922(3) . Cu1 O2 1.936(3) . Cu1 N2 1.955(4) . Cu1 N1 1.996(3) . Mn1 O1 2.166(3) 2_656 Mn1 O1 2.166(3) . Mn1 O2 2.420(3) . Mn1 O2 2.420(3) 2_656 Mn1 Cl1 2.4543(15) . Mn1 Cl1 2.4543(15) 2_656 O1 C1 1.340(4) . O2 C18 1.332(5) . N2 C12 1.287(5) . N2 C11 1.476(5) . N1 C7 1.300(5) . N1 C9 1.496(5) . C13 C18 1.403(6) . C13 C14 1.410(6) . C13 C12 1.450(6) . C6 C1 1.419(5) . C6 C5 1.424(6) . C6 C7 1.472(6) . C1 C2 1.388(6) . C2 C3 1.388(6) . C5 C4 1.367(7) . C7 C8 1.517(6) . C18 C17 1.412(6) . C9 C10 1.512(6) . C17 C16 1.379(6) . C11 C10 1.510(7) . C14 C15 1.368(7) . C3 C4 1.377(7) . C16 C15 1.384(7) . N5 C21 1.123(7) . C21 C22 1.437(8) . C23 N6 1.108(8) . C23 C24 1.451(10) .