#------------------------------------------------------------------------------ #$Date: 2018-01-27 04:49:23 +0200 (Sat, 27 Jan 2018) $ #$Revision: 205769 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045412.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_7045412 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_sum 'C18 H18.7 Cl2 Cu Mn N2 O3.35' _chemical_formula_weight 506.03 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _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 94.972(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.481(5) _cell_length_b 11.101(5) _cell_length_c 20.649(5) _cell_measurement_reflns_used 8680 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.770 _cell_measurement_theta_min 1.980 _cell_volume 1936.7(15) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics PLATON(Spek,2004) _computing_publication_material 'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.963 _diffrn_measured_fraction_theta_max 0.963 _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 0.0920 _diffrn_reflns_av_unetI/netI 0.1202 _diffrn_reflns_Laue_measured_fraction_full 0.963 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 8680 _diffrn_reflns_point_group_measured_fraction_full 0.963 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 24.770 _diffrn_reflns_theta_max 24.770 _diffrn_reflns_theta_min 1.980 _exptl_absorpt_coefficient_mu 2.050 _exptl_absorpt_correction_T_max 0.960 _exptl_absorpt_correction_T_min 0.906 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prismatic _exptl_crystal_F_000 1022 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.328 _refine_diff_density_min -0.455 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.843 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 3190 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.843 _refine_ls_R_factor_all 0.1453 _refine_ls_R_factor_gt 0.0539 _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^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1067 _refine_ls_wR_factor_ref 0.1345 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1431 _reflns_number_total 3190 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt04766e2.cif _cod_data_source_block 3 _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_original_formula_sum 'C18 H18.70 Cl2 Cu Mn N2 O3.35' _cod_database_code 7045412 _shelx_shelxl_version_number 2016/6 _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 ; TITL agpm77a_0m in P 21/c shelx.res created by SHELXL-2016/6 at 11:30:10 on 08-Jan-2018 CELL 0.71073 8.4810 11.1010 20.6490 90.000 94.972 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL MN CU UNIT 72 74.8 8 13.4 8 4 4 MERG 2 OMIT 0.00 50.20 HTAB O1W Cl1 htab o1w cl2_$1 eqiv $1 1-x, 1/2+y, 1/2-z FMAP 2 PLAN 25 bond $H htab ACTA L.S. 12 WGHT 0.052800 FVAR 0.11128 MN1 6 0.718111 0.239421 0.375877 11.00000 0.06268 0.06584 = 0.04254 0.00096 0.00376 0.00407 CU1 7 0.809322 0.233918 0.531159 11.00000 0.06694 0.05788 = 0.04132 -0.00150 0.00678 -0.00362 CL1 5 0.836213 0.393817 0.320379 11.00000 0.10631 0.08496 = 0.06884 0.01029 0.00667 -0.02142 CL2 5 0.658205 0.059366 0.321203 11.00000 0.08490 0.07187 = 0.06028 -0.00678 0.00176 -0.00383 N1 3 1.004175 0.193556 0.583703 11.00000 0.07858 0.06067 = 0.04735 0.00271 -0.01350 -0.01229 N2 3 0.684857 0.288010 0.600998 11.00000 0.10499 0.05861 = 0.05315 -0.00302 0.01878 0.00086 O1 4 0.897603 0.194151 0.451023 11.00000 0.05207 0.07340 = 0.03873 0.00250 0.00648 0.01034 O2 4 0.637948 0.269898 0.467681 11.00000 0.05760 0.06366 = 0.05142 -0.00350 0.00575 0.01564 O3 4 0.464606 0.309941 0.362518 11.00000 0.06825 0.08107 = 0.07602 0.00573 0.00005 0.01016 C1 1 1.031146 0.140319 0.441238 11.00000 0.05556 0.04397 = 0.05914 0.01267 0.00482 -0.00364 C2 1 1.071525 0.115397 0.378400 11.00000 0.06304 0.06697 = 0.06059 -0.00045 0.02113 0.00115 AFIX 43 H2 2 1.002754 0.137033 0.342766 11.00000 -1.20000 AFIX 0 C3 1 1.210438 0.059818 0.368968 11.00000 0.07616 0.06523 = 0.07933 -0.00236 0.02889 -0.00408 AFIX 43 H3 2 1.235804 0.044188 0.326858 11.00000 -1.20000 AFIX 0 C4 1 1.314303 0.026261 0.420858 11.00000 0.05324 0.06384 = 0.12800 0.01081 0.01017 -0.00100 AFIX 43 H4 2 1.408137 -0.012795 0.413548 11.00000 -1.20000 AFIX 0 C5 1 1.280509 0.049763 0.481983 11.00000 0.06398 0.08171 = 0.09896 0.01178 -0.00329 0.00222 AFIX 43 H5 2 1.350628 0.025757 0.516708 11.00000 -1.20000 AFIX 0 C6 1 1.141009 0.109946 0.493972 11.00000 0.04842 0.04765 = 0.06607 0.00693 0.00748 -0.00538 C7 1 1.120493 0.139547 0.559885 11.00000 0.07647 0.05756 = 0.06419 0.02700 -0.02062 -0.01186 AFIX 43 H7 2 1.202899 0.116570 0.590002 11.00000 -1.20000 AFIX 0 C8 1 1.028289 0.213878 0.653396 11.00000 0.12742 0.09333 = 0.04564 -0.00852 -0.01554 -0.01460 AFIX 23 H8A 2 1.138076 0.235574 0.664560 11.00000 -1.20000 H8B 2 1.008050 0.139361 0.675768 11.00000 -1.20000 AFIX 0 C9 1 0.924649 0.310550 0.676984 11.00000 0.17876 0.08980 = 0.04325 -0.00865 -0.01452 -0.03752 AFIX 23 H9A 2 0.955907 0.326464 0.722480 11.00000 -1.20000 H9B 2 0.940018 0.384000 0.652874 11.00000 -1.20000 AFIX 0 C10 1 0.753692 0.277361 0.669491 11.00000 0.19304 0.09896 = 0.03161 -0.01688 0.01709 -0.00534 AFIX 23 H10A 2 0.741577 0.195141 0.684171 11.00000 -1.20000 H10B 2 0.695855 0.329482 0.696783 11.00000 -1.20000 AFIX 0 C12 1 0.546361 0.336153 0.591675 11.00000 0.10585 0.04856 = 0.07582 -0.01922 0.04555 -0.00909 AFIX 43 H12 2 0.503859 0.362501 0.629218 11.00000 -1.20000 AFIX 0 C13 1 0.448458 0.355368 0.533361 11.00000 0.06667 0.05776 = 0.09053 -0.00854 0.03441 -0.01142 C14 1 0.300138 0.410145 0.536237 11.00000 0.09535 0.06990 = 0.12838 -0.02768 0.05898 -0.02270 AFIX 43 H14 2 0.265896 0.434744 0.575727 11.00000 -1.20000 AFIX 0 C15 1 0.210070 0.425895 0.481091 11.00000 0.06945 0.06912 = 0.18704 -0.02366 0.06043 -0.00361 AFIX 43 H15 2 0.110754 0.460474 0.483162 11.00000 -1.20000 AFIX 0 C16 1 0.254930 0.394171 0.421326 11.00000 0.04411 0.05875 = 0.13793 0.01690 -0.00016 0.00274 AFIX 43 H16 2 0.187636 0.406424 0.383903 11.00000 -1.20000 AFIX 0 C17 1 0.401459 0.343927 0.418070 11.00000 0.05034 0.04993 = 0.09525 0.00901 0.00539 0.00982 C18 1 0.499908 0.322218 0.473841 11.00000 0.05463 0.04082 = 0.08645 0.00975 0.02044 -0.00481 C19 1 0.375847 0.334287 0.301130 11.00000 0.09106 0.13122 = 0.10243 0.03342 -0.03112 0.03192 AFIX 137 H19A 2 0.273778 0.296683 0.300408 11.00000 -1.50000 H19B 2 0.431857 0.302677 0.266416 11.00000 -1.50000 H19C 2 0.362841 0.419702 0.295714 11.00000 -1.50000 AFIX 0 O1W 4 0.641509 0.605239 0.281361 10.35000 0.09668 0.09355 = 0.08403 -0.00789 -0.02161 0.03123 AFIX 3 H1WA 2 0.556402 0.590093 0.257114 10.35000 -1.50000 H1WB 2 0.680008 0.536080 0.294002 10.35000 -1.50000 AFIX 0 HKLF 4 REM agpm77a_0m in P 21/c REM R1 = 0.0539 for 1431 Fo > 4sig(Fo) and 0.1453 for all 3190 data REM 254 parameters refined using 0 restraints END WGHT 0.0401 0.0000 REM Instructions for potential hydrogen bonds EQIV $2 -x+2, -y, -z+1 HTAB C7 Cl2_$2 EQIV $3 x, -y+1/2, z+1/2 HTAB C10 Cl2_$3 EQIV $4 -x+1, -y+1, -z+1 HTAB C12 O1W_$4 EQIV $5 -x+1, y-1/2, -z+1/2 HTAB C19 O1W_$5 HTAB C19 Cl2_$1 HTAB O1W Cl2_$1 HTAB O1W Cl1 REM Highest difference peak 0.328, deepest hole -0.455, 1-sigma level 0.086 Q1 1 0.9777 0.1146 0.3003 11.00000 0.05 0.33 Q2 1 0.7114 0.4175 0.3214 11.00000 0.05 0.32 Q3 1 0.7097 0.2438 0.6635 11.00000 0.05 0.31 Q4 1 1.3776 0.1581 0.5395 11.00000 0.05 0.31 Q5 1 0.6844 0.0436 0.2666 11.00000 0.05 0.31 Q6 1 0.5143 0.6497 0.1974 11.00000 0.05 0.30 Q7 1 0.5317 0.3565 0.6173 11.00000 0.05 0.30 Q8 1 0.8070 0.2623 0.3180 11.00000 0.05 0.30 Q9 1 0.5783 0.4346 0.6680 11.00000 0.05 0.30 Q10 1 0.7479 0.3226 0.3295 11.00000 0.05 0.30 Q11 1 0.0522 0.4726 0.4865 11.00000 0.05 0.29 Q12 1 0.9183 0.3319 0.7263 11.00000 0.05 0.29 Q13 1 0.7152 0.3257 0.2698 11.00000 0.05 0.29 Q14 1 1.4802 -0.0890 0.3910 11.00000 0.05 0.28 Q15 1 0.4894 0.3858 0.2337 11.00000 0.05 0.28 Q16 1 0.6163 0.0331 0.3792 11.00000 0.05 0.27 Q17 1 0.9174 0.2169 0.7637 11.00000 0.05 0.27 Q18 1 1.0292 0.1250 0.7086 11.00000 0.05 0.27 Q19 1 0.8494 0.2247 0.5855 11.00000 0.05 0.27 Q20 1 0.3014 0.5090 0.2857 11.00000 0.05 0.27 Q21 1 0.9560 0.4764 0.3301 11.00000 0.05 0.27 Q22 1 0.1205 0.4109 0.2670 11.00000 0.05 0.27 Q23 1 0.7900 0.3793 0.6621 11.00000 0.05 0.26 Q24 1 0.7357 0.0875 0.3896 11.00000 0.05 0.26 Q25 1 0.8855 0.2316 0.6755 11.00000 0.05 0.26 ; _shelx_res_checksum 81561 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Mn1 Mn 0.71811(13) 0.23942(9) 0.37588(5) 0.0571(4) Uani 1 1 d . . . Cu1 Cu 0.80932(10) 0.23392(7) 0.53116(4) 0.0553(3) Uani 1 1 d . . . Cl1 Cl 0.8362(3) 0.39382(19) 0.32038(10) 0.0868(7) Uani 1 1 d . . . Cl2 Cl 0.6582(2) 0.05937(17) 0.32120(9) 0.0726(6) Uani 1 1 d . . . N1 N 1.0042(8) 0.1936(5) 0.5837(3) 0.0633(18) Uani 1 1 d . . . N2 N 0.6849(9) 0.2880(6) 0.6010(3) 0.072(2) Uani 1 1 d . . . O1 O 0.8976(6) 0.1942(4) 0.4510(2) 0.0546(13) Uani 1 1 d . . . O2 O 0.6379(6) 0.2699(4) 0.4677(2) 0.0575(13) Uani 1 1 d . . . O3 O 0.4646(6) 0.3099(5) 0.3625(3) 0.0755(16) Uani 1 1 d . . . C1 C 1.0311(9) 0.1403(6) 0.4412(4) 0.0529(19) Uani 1 1 d . . . C2 C 1.0715(9) 0.1154(6) 0.3784(4) 0.063(2) Uani 1 1 d . . . H2 H 1.002754 0.137033 0.342766 0.075 Uiso 1 1 calc R U . C3 C 1.2104(11) 0.0598(7) 0.3690(4) 0.072(2) Uani 1 1 d . . . H3 H 1.235804 0.044188 0.326858 0.087 Uiso 1 1 calc R U . C4 C 1.3143(10) 0.0263(7) 0.4209(5) 0.082(3) Uani 1 1 d . . . H4 H 1.408137 -0.012795 0.413548 0.098 Uiso 1 1 calc R U . C5 C 1.2805(10) 0.0498(7) 0.4820(5) 0.082(3) Uani 1 1 d . . . H5 H 1.350628 0.025757 0.516708 0.099 Uiso 1 1 calc R U . C6 C 1.1410(9) 0.1099(6) 0.4940(4) 0.0539(19) Uani 1 1 d . . . C7 C 1.1205(10) 0.1395(7) 0.5599(4) 0.068(2) Uani 1 1 d . . . H7 H 1.202899 0.116570 0.590002 0.081 Uiso 1 1 calc R U . C8 C 1.0283(11) 0.2139(8) 0.6534(4) 0.090(3) Uani 1 1 d . . . H8A H 1.138076 0.235574 0.664560 0.108 Uiso 1 1 calc R U . H8B H 1.008050 0.139361 0.675768 0.108 Uiso 1 1 calc R U . C9 C 0.9246(13) 0.3105(8) 0.6770(4) 0.105(4) Uani 1 1 d . . . H9A H 0.955907 0.326464 0.722480 0.126 Uiso 1 1 calc R U . H9B H 0.940018 0.384000 0.652874 0.126 Uiso 1 1 calc R U . C10 C 0.7537(12) 0.2774(8) 0.6695(4) 0.107(3) Uani 1 1 d . . . H10A H 0.741577 0.195141 0.684171 0.129 Uiso 1 1 calc R U . H10B H 0.695855 0.329482 0.696783 0.129 Uiso 1 1 calc R U . C12 C 0.5464(12) 0.3362(7) 0.5917(5) 0.075(3) Uani 1 1 d . . . H12 H 0.503859 0.362501 0.629218 0.089 Uiso 1 1 calc R U . C13 C 0.4485(11) 0.3554(7) 0.5334(5) 0.070(2) Uani 1 1 d . . . C14 C 0.3001(13) 0.4101(8) 0.5362(6) 0.095(4) Uani 1 1 d . . . H14 H 0.265896 0.434744 0.575727 0.114 Uiso 1 1 calc R U . C15 C 0.2101(12) 0.4259(9) 0.4811(7) 0.106(4) Uani 1 1 d . . . H15 H 0.110754 0.460474 0.483162 0.127 Uiso 1 1 calc R U . C16 C 0.2549(10) 0.3942(7) 0.4213(5) 0.081(3) Uani 1 1 d . . . H16 H 0.187636 0.406424 0.383903 0.097 Uiso 1 1 calc R U . C17 C 0.4015(10) 0.3439(6) 0.4181(5) 0.065(2) Uani 1 1 d . . . C18 C 0.4999(10) 0.3222(6) 0.4738(4) 0.060(2) Uani 1 1 d . . . C19 C 0.3758(10) 0.3343(8) 0.3011(4) 0.111(3) Uani 1 1 d . . . H19A H 0.273778 0.296683 0.300408 0.166 Uiso 1 1 calc R U . H19B H 0.431857 0.302677 0.266416 0.166 Uiso 1 1 calc R U . H19C H 0.362841 0.419702 0.295714 0.166 Uiso 1 1 calc R U . O1W O 0.6415(17) 0.6052(13) 0.2814(7) 0.093(5) Uani 0.35 1 d . . P H1WA H 0.556402 0.590093 0.257114 0.140 Uiso 0.35 1 d R U P H1WB H 0.680008 0.536080 0.294002 0.140 Uiso 0.35 1 d R U P 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 0.0627(8) 0.0658(8) 0.0425(7) 0.0010(6) 0.0038(6) 0.0041(6) Cu1 0.0669(7) 0.0579(6) 0.0413(5) -0.0015(4) 0.0068(5) -0.0036(5) Cl1 0.1063(19) 0.0850(15) 0.0688(14) 0.0103(12) 0.0067(13) -0.0214(13) Cl2 0.0849(16) 0.0719(13) 0.0603(13) -0.0068(11) 0.0018(11) -0.0038(12) N1 0.079(5) 0.061(4) 0.047(4) 0.003(3) -0.014(4) -0.012(4) N2 0.105(6) 0.059(4) 0.053(4) -0.003(3) 0.019(4) 0.001(4) O1 0.052(3) 0.073(3) 0.039(3) 0.003(2) 0.006(2) 0.010(3) O2 0.058(3) 0.064(3) 0.051(3) -0.004(2) 0.006(3) 0.016(3) O3 0.068(4) 0.081(4) 0.076(4) 0.006(3) 0.000(3) 0.010(3) C1 0.056(6) 0.044(4) 0.059(5) 0.013(4) 0.005(5) -0.004(4) C2 0.063(6) 0.067(5) 0.061(5) 0.000(4) 0.021(4) 0.001(5) C3 0.076(7) 0.065(5) 0.079(6) -0.002(5) 0.029(5) -0.004(5) C4 0.053(6) 0.064(6) 0.128(9) 0.011(6) 0.010(7) -0.001(5) C5 0.064(7) 0.082(6) 0.099(8) 0.012(6) -0.003(6) 0.002(5) C6 0.048(5) 0.048(4) 0.066(6) 0.007(4) 0.007(5) -0.005(4) C7 0.076(7) 0.058(5) 0.064(6) 0.027(4) -0.021(5) -0.012(5) C8 0.127(8) 0.093(7) 0.046(5) -0.009(5) -0.016(5) -0.015(6) C9 0.179(11) 0.090(7) 0.043(5) -0.009(5) -0.015(7) -0.038(8) C10 0.193(12) 0.099(7) 0.032(5) -0.017(5) 0.017(6) -0.005(8) C12 0.106(8) 0.049(5) 0.076(7) -0.019(5) 0.046(6) -0.009(5) C13 0.067(7) 0.058(5) 0.091(7) -0.009(5) 0.034(6) -0.011(5) C14 0.095(10) 0.070(6) 0.128(10) -0.028(7) 0.059(7) -0.023(7) C15 0.069(9) 0.069(7) 0.187(14) -0.024(9) 0.060(9) -0.004(6) C16 0.044(6) 0.059(6) 0.138(9) 0.017(6) 0.000(6) 0.003(5) C17 0.050(6) 0.050(5) 0.095(7) 0.009(5) 0.005(6) 0.010(4) C18 0.055(6) 0.041(4) 0.086(7) 0.010(4) 0.020(5) -0.005(4) C19 0.091(7) 0.131(9) 0.102(8) 0.033(7) -0.031(6) 0.032(6) O1W 0.097(13) 0.094(12) 0.084(12) -0.008(10) -0.022(9) 0.031(10) 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 O2 Mn1 O1 69.38(18) O2 Mn1 O3 71.2(2) O1 Mn1 O3 140.6(2) O2 Mn1 Cl2 120.17(14) O1 Mn1 Cl2 105.17(14) O3 Mn1 Cl2 94.14(15) O2 Mn1 Cl1 120.79(14) O1 Mn1 Cl1 102.71(14) O3 Mn1 Cl1 97.39(15) Cl2 Mn1 Cl1 118.47(9) O2 Cu1 O1 77.8(2) O2 Cu1 N1 170.6(3) O1 Cu1 N1 93.0(3) O2 Cu1 N2 90.8(3) O1 Cu1 N2 168.4(3) N1 Cu1 N2 98.4(3) C7 N1 C8 113.8(7) C7 N1 Cu1 122.3(6) C8 N1 Cu1 123.7(6) C12 N2 C10 116.9(7) C12 N2 Cu1 124.1(6) C10 N2 Cu1 119.0(6) C1 O1 Cu1 129.9(4) C1 O1 Mn1 124.4(4) Cu1 O1 Mn1 105.3(2) C18 O2 Cu1 130.7(5) C18 O2 Mn1 121.1(5) Cu1 O2 Mn1 107.4(2) C17 O3 C19 118.4(7) C17 O3 Mn1 115.4(5) C19 O3 Mn1 125.8(5) O1 C1 C2 121.2(7) O1 C1 C6 120.7(7) C2 C1 C6 118.1(7) C3 C2 C1 120.5(8) C3 C2 H2 119.7 C1 C2 H2 119.7 C2 C3 C4 121.0(8) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 120.3(9) C5 C4 H4 119.9 C3 C4 H4 119.9 C4 C5 C6 120.7(9) C4 C5 H5 119.6 C6 C5 H5 119.6 C5 C6 C1 119.3(8) C5 C6 C7 117.0(8) C1 C6 C7 123.7(7) N1 C7 C6 129.3(8) N1 C7 H7 115.4 C6 C7 H7 115.4 N1 C8 C9 113.4(7) N1 C8 H8A 108.9 C9 C8 H8A 108.9 N1 C8 H8B 108.9 C9 C8 H8B 108.9 H8A C8 H8B 107.7 C10 C9 C8 112.5(8) C10 C9 H9A 109.1 C8 C9 H9A 109.1 C10 C9 H9B 109.1 C8 C9 H9B 109.1 H9A C9 H9B 107.8 N2 C10 C9 112.2(7) N2 C10 H10A 109.2 C9 C10 H10A 109.2 N2 C10 H10B 109.2 C9 C10 H10B 109.2 H10A C10 H10B 107.9 N2 C12 C13 130.4(8) N2 C12 H12 114.8 C13 C12 H12 114.8 C18 C13 C14 120.3(9) C18 C13 C12 120.4(9) C14 C13 C12 119.4(9) C15 C14 C13 118.2(11) C15 C14 H14 120.9 C13 C14 H14 120.9 C14 C15 C16 123.8(11) C14 C15 H15 118.1 C16 C15 H15 118.1 C15 C16 C17 118.3(10) C15 C16 H16 120.9 C17 C16 H16 120.9 O3 C17 C16 125.4(9) O3 C17 C18 113.6(7) C16 C17 C18 121.0(9) O2 C18 C17 118.1(8) O2 C18 C13 123.4(8) C17 C18 C13 118.5(9) O3 C19 H19A 109.5 O3 C19 H19B 109.5 H19A C19 H19B 109.5 O3 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 H1WA O1W H1WB 106.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mn1 O2 2.096(4) Mn1 O1 2.137(5) Mn1 O3 2.282(5) Mn1 Cl2 2.330(2) Mn1 Cl1 2.335(2) Cu1 O2 1.913(5) Cu1 O1 1.926(4) Cu1 N1 1.949(6) Cu1 N2 1.954(7) N1 C7 1.288(9) N1 C8 1.454(9) N2 C12 1.290(10) N2 C10 1.487(10) O1 C1 1.312(8) O2 C18 1.323(8) O3 C17 1.361(9) O3 C19 1.443(8) C1 C2 1.398(9) C1 C6 1.411(9) C2 C3 1.359(9) C2 H2 0.9300 C3 C4 1.378(10) C3 H3 0.9300 C4 C5 1.344(11) C4 H4 0.9300 C5 C6 1.399(10) C5 H5 0.9300 C6 C7 1.425(10) C7 H7 0.9300 C8 C9 1.495(11) C8 H8A 0.9700 C8 H8B 0.9700 C9 C10 1.491(11) C9 H9A 0.9700 C9 H9B 0.9700 C10 H10A 0.9700 C10 H10B 0.9700 C12 C13 1.418(11) C12 H12 0.9300 C13 C18 1.389(10) C13 C14 1.403(11) C14 C15 1.327(12) C14 H14 0.9300 C15 C16 1.369(12) C15 H15 0.9300 C16 C17 1.369(10) C16 H16 0.9300 C17 C18 1.384(10) C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 O1W H1WA 0.8587 O1W H1WB 0.8657 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WB Cl1 0.87 2.10 2.942(14) 163.1 . O1W H1WA Cl2 0.86 2.35 3.205(14) 172.1 2_655