#------------------------------------------------------------------------------ #$Date: 2021-01-13 07:12:41 +0200 (Wed, 13 Jan 2021) $ #$Revision: 260910 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242060.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_7242060 loop_ _publ_author_name 'Li, Yanyan' 'Lin, Liting' 'Yang, Jie' 'Qian, Kun' 'Jiang, Tao' 'Li, Hong' _publ_section_title ; Red/green-light emission in continuous dielectric phase transition materials: [Me3NVinyl]2[MnX4] (X = Cl, Br) ; _journal_issue 4 _journal_name_full 'RSC Advances' _journal_page_first 2329 _journal_page_last 2336 _journal_paper_doi 10.1039/D0RA08795E _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'C10 H24 Cl4 Mn N2' _chemical_formula_weight 369.05 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-07-31 deposited with the CCDC. 2020-12-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.1016(14) _cell_length_b 9.0403(12) _cell_length_c 16.1804(19) _cell_measurement_reflns_used 1722 _cell_measurement_temperature 348(2) _cell_measurement_theta_max 27.5360 _cell_measurement_theta_min 2.0150 _cell_volume 1916.4(4) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 348(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.792 _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_unetI/netI 0.0472 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.792 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 10811 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.792 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.101 _diffrn_reflns_theta_min 2.000 _exptl_absorpt_coefficient_mu 1.232 _exptl_crystal_density_diffrn 1.283 _exptl_crystal_description block _exptl_crystal_F_000 768 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.549 _refine_diff_density_min -0.399 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 139 _refine_ls_number_reflns 2365 _refine_ls_number_restraints 166 _refine_ls_restrained_S_all 1.146 _refine_ls_R_factor_all 0.1622 _refine_ls_R_factor_gt 0.0915 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+1.5029P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2407 _refine_ls_wR_factor_ref 0.2765 _reflns_Friedel_coverage 0.000 _reflns_number_gt 910 _reflns_number_total 2365 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra08795e2.cif _cod_data_source_block Pna21 _cod_database_code 7242060 _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_res_file ; TITL Pna21 in Pna2(1) New: Pnma Pna21.res created by SHELXL-2018/3 at 11:02:20 on 23-Jul-2020 CELL 0.71073 13.1016 9.0403 16.1804 90 90 90 ZERR 4 0.0014 0.0012 0.0019 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM -X,0.5+Y,-Z SFAC C H CL Mn N UNIT 40 96 16 4 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 5 PLAN 20 TEMP 75 FMAP 2 ACTA BOND $H MORE -1 simu 0.01 0.02 2 CONF bump 0.01 WGHT 0.088000 1.502900 FVAR 0.21567 MN1 4 0.249927 0.250000 0.402261 10.50000 0.11102 0.11007 = 0.13245 0.00000 -0.00887 0.00000 CL1 3 0.192634 0.034811 0.337759 11.00000 0.22272 0.17861 = 0.25581 -0.07128 -0.01513 -0.04440 CL2 3 0.187296 0.250000 0.538548 10.50000 0.21229 0.22075 = 0.14772 0.00000 0.01139 0.00000 CL3 3 0.427379 0.250000 0.399232 10.50000 0.11981 0.21558 = 0.28760 0.00000 -0.00652 0.00000 RESI 1 NC5 sadi_NC5 N1 C1 N1 C2 N1 C3 N1 C4 sadi_NC5 C1 C2 C2 C3 C1 C3 C1 C4 C2 C4 C3 C4 DFIx_NC5 1.34 0.01 C4 C5 DFIX_NC5 2.4 0.01 N1 C5 same_NC5 N1 > C5 N1 5 0.495457 0.750000 0.337392 10.50000 0.20957 0.14478 = 0.18743 0.00000 0.00602 0.00000 part -1 10.5 C1 1 0.426953 0.811835 0.405513 10.50000 0.23885 0.18980 = 0.20965 -0.01945 0.04190 0.03512 AFIX 137 H1A 2 0.386877 0.891818 0.383831 10.50000 -1.50000 H1B 2 0.468442 0.847322 0.450218 10.50000 -1.50000 H1C 2 0.382485 0.735230 0.425306 10.50000 -1.50000 AFIX 0 C2 1 0.589561 0.839105 0.335812 10.50000 0.22512 0.19364 = 0.27091 0.03487 0.01435 -0.06398 AFIX 137 H2A 2 0.643988 0.781770 0.312323 10.50000 -1.50000 H2B 2 0.607347 0.867521 0.391136 10.50000 -1.50000 H2C 2 0.578680 0.926100 0.302948 10.50000 -1.50000 AFIX 0 C3 1 0.517150 0.593369 0.359284 10.50000 0.26466 0.13818 = 0.24012 0.02288 0.05362 0.00811 AFIX 137 H3A 2 0.457619 0.549911 0.383924 10.50000 -1.50000 H3B 2 0.572825 0.589636 0.397801 10.50000 -1.50000 H3C 2 0.535010 0.539441 0.310262 10.50000 -1.50000 AFIX 0 C4 1 0.437923 0.759869 0.259480 10.50000 0.27485 0.17900 = 0.21242 0.00895 0.01831 0.00013 AFIX 43 H4 2 0.379041 0.816566 0.254296 10.50000 -1.20000 AFIX 0 C5 1 0.476478 0.681215 0.196428 10.50000 0.34518 0.24084 = 0.29677 0.01262 0.02000 0.01577 AFIX 93 H5A 2 0.535548 0.625756 0.203896 10.50000 -1.20000 H5B 2 0.444123 0.682178 0.145272 10.50000 -1.20000 AFIX 0 RESI 0 RESI 2 NC5 N1 5 0.367071 0.259751 0.091804 10.50000 0.18593 0.14116 = 0.24371 -0.04187 -0.02628 -0.04659 part -1 10.5 C1 1 0.403415 0.309940 0.009917 10.50000 0.20483 0.18530 = 0.25154 -0.01244 0.04774 -0.01968 AFIX 137 H1A 2 0.405243 0.227445 -0.027414 10.50000 -1.50000 H1B 2 0.470696 0.350902 0.015252 10.50000 -1.50000 H1C 2 0.357892 0.384043 -0.011232 10.50000 -1.50000 AFIX 0 C2 1 0.413259 0.351957 0.158581 10.50000 0.21220 0.18946 = 0.27020 -0.05182 -0.05938 -0.02633 AFIX 137 H2A 2 0.465337 0.414166 0.135474 10.50000 -1.50000 H2B 2 0.442778 0.288674 0.199797 10.50000 -1.50000 H2C 2 0.361365 0.412328 0.183416 10.50000 -1.50000 AFIX 0 C3 1 0.391079 0.102220 0.104004 10.50000 0.26514 0.19344 = 0.28436 -0.02849 -0.05372 -0.01927 AFIX 137 H3A 2 0.393864 0.053467 0.051343 10.50000 -1.50000 H3B 2 0.339110 0.057306 0.137465 10.50000 -1.50000 H3C 2 0.455924 0.093133 0.131161 10.50000 -1.50000 AFIX 0 C4 1 0.253752 0.282568 0.092623 10.50000 0.20931 0.16694 = 0.27956 -0.03859 -0.01110 -0.03211 AFIX 43 H4A 2 0.223336 0.368177 0.072394 10.50000 -1.20000 AFIX 0 C5 1 0.199517 0.170999 0.124529 10.50000 0.25591 0.23756 = 0.35556 -0.00582 0.02712 -0.02991 AFIX 93 H5A 2 0.232583 0.087037 0.144179 10.50000 -1.20000 H5B 2 0.128740 0.177379 0.127066 10.50000 -1.20000 part 0 RESI 0 RESI 2 NC5 RESI 0 AFIX 0 HKLF 4 1 1 0 0 0 0 1 0 -1 0 REM Pna21 in Pna2(1) New: Pnma REM wR2 = 0.276492, GooF = S = 1.08579, Restrained GooF = 1.14591 for all data REM R1 = 0.091485 for 910 Fo > 4sig(Fo) and 0.162174 for all 2365 data REM 139 parameters refined using 166 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.549, deepest hole -0.399, 1-sigma level 0.076 Q1 1 0.2521 0.1573 0.5228 11.00000 0.05 0.37 Q2 1 0.3435 0.7500 0.2523 10.50000 0.05 0.34 Q3 1 0.3957 0.2500 0.1950 10.50000 0.05 0.29 Q4 1 0.6230 0.7500 0.2864 10.50000 0.05 0.26 Q5 1 0.2534 0.2500 0.4463 10.50000 0.05 0.26 Q6 1 0.1629 0.1585 0.3042 11.00000 0.05 0.25 Q7 1 0.4198 0.2500 0.3271 10.50000 0.05 0.22 Q8 1 0.2928 0.2500 0.4134 10.50000 0.05 0.19 Q9 1 0.4027 0.1460 0.4358 11.00000 0.05 0.19 Q10 1 0.3370 0.2500 -0.0126 10.50000 0.05 0.18 Q11 1 0.2488 0.2500 0.3735 10.50000 0.05 0.18 Q12 1 0.3181 0.0257 0.3419 11.00000 0.05 0.17 Q13 1 0.5729 0.5908 0.3617 11.00000 0.05 0.17 Q14 1 0.2579 0.1947 0.2877 11.00000 0.05 0.17 Q15 1 0.4438 0.1085 0.0571 11.00000 0.05 0.17 Q16 1 0.5776 0.2500 0.1384 10.50000 0.05 0.17 Q17 1 0.2106 0.1232 0.2352 11.00000 0.05 0.16 Q18 1 0.2964 0.3699 0.2270 11.00000 0.05 0.15 Q19 1 0.1221 0.0930 0.3702 11.00000 0.05 0.14 Q20 1 0.2025 0.2500 0.1355 10.50000 0.05 0.14 ; _shelx_res_checksum 29219 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, 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 0.24993(9) 0.250000 0.40226(8) 0.1178(6) Uani 1 2 d S T P . . Cl1 Cl 0.1926(3) 0.0348(3) 0.33776(19) 0.2190(14) Uani 1 1 d . . . . . Cl2 Cl 0.1873(3) 0.250000 0.53855(19) 0.1936(15) Uani 1 2 d S T P . . Cl3 Cl 0.4274(2) 0.250000 0.3992(3) 0.2077(17) Uani 1 2 d S T P . . N1_1 N 0.4955(8) 0.750000 0.3374(6) 0.181(3) Uani 1 2 d DS TU P . . C1_1 C 0.4270(13) 0.8118(17) 0.4055(9) 0.213(7) Uani 0.5 1 d D U P A -1 H1A_1 H 0.386877 0.891818 0.383831 0.319 Uiso 0.5 1 calc R U P A -1 H1B_1 H 0.468442 0.847322 0.450218 0.319 Uiso 0.5 1 calc R U P A -1 H1C_1 H 0.382485 0.735230 0.425306 0.319 Uiso 0.5 1 calc R U P A -1 C2_1 C 0.5896(12) 0.8391(17) 0.3358(12) 0.230(8) Uani 0.5 1 d D U P A -1 H2A_1 H 0.643988 0.781770 0.312323 0.345 Uiso 0.5 1 calc R U P A -1 H2B_1 H 0.607347 0.867521 0.391136 0.345 Uiso 0.5 1 calc R U P A -1 H2C_1 H 0.578680 0.926100 0.302948 0.345 Uiso 0.5 1 calc R U P A -1 C3_1 C 0.5171(14) 0.5934(13) 0.3593(12) 0.214(7) Uani 0.5 1 d D U P A -1 H3A_1 H 0.457619 0.549911 0.383924 0.321 Uiso 0.5 1 calc R U P A -1 H3B_1 H 0.572825 0.589636 0.397801 0.321 Uiso 0.5 1 calc R U P A -1 H3C_1 H 0.535010 0.539441 0.310262 0.321 Uiso 0.5 1 calc R U P A -1 C4_1 C 0.4379(11) 0.760(3) 0.2595(8) 0.222(5) Uani 0.5 1 d D U P A -1 H4_1 H 0.379041 0.816566 0.254296 0.267 Uiso 0.5 1 calc R U P A -1 C5_1 C 0.476(2) 0.681(3) 0.1964(8) 0.294(10) Uani 0.5 1 d D U P A -1 H5A_1 H 0.535548 0.625756 0.203896 0.353 Uiso 0.5 1 calc R U P A -1 H5B_1 H 0.444123 0.682178 0.145272 0.353 Uiso 0.5 1 calc R U P A -1 N1_2 N 0.3671(8) 0.2598(19) 0.0918(7) 0.190(4) Uani 0.5 1 d D U P B -1 C1_2 C 0.4034(13) 0.3099(18) 0.0099(9) 0.214(7) Uani 0.5 1 d D U P B -1 H1A_2 H 0.405243 0.227445 -0.027414 0.321 Uiso 0.5 1 calc R U P B -1 H1B_2 H 0.470696 0.350902 0.015252 0.321 Uiso 0.5 1 calc R U P B -1 H1C_2 H 0.357892 0.384043 -0.011232 0.321 Uiso 0.5 1 calc R U P B -1 C2_2 C 0.4133(14) 0.352(2) 0.1586(10) 0.224(8) Uani 0.5 1 d D U P B -1 H2A_2 H 0.465337 0.414166 0.135474 0.336 Uiso 0.5 1 calc R U P B -1 H2B_2 H 0.442778 0.288674 0.199797 0.336 Uiso 0.5 1 calc R U P B -1 H2C_2 H 0.361365 0.412328 0.183416 0.336 Uiso 0.5 1 calc R U P B -1 C3_2 C 0.3911(16) 0.1022(18) 0.1040(11) 0.248(9) Uani 0.5 1 d D U P B -1 H3A_2 H 0.393864 0.053467 0.051343 0.371 Uiso 0.5 1 calc R U P B -1 H3B_2 H 0.339110 0.057306 0.137465 0.371 Uiso 0.5 1 calc R U P B -1 H3C_2 H 0.455924 0.093133 0.131161 0.371 Uiso 0.5 1 calc R U P B -1 C4_2 C 0.2538(10) 0.283(2) 0.0926(10) 0.219(6) Uani 0.5 1 d D U P B -1 H4A_2 H 0.223336 0.368177 0.072394 0.262 Uiso 0.5 1 calc R U P B -1 C5_2 C 0.1995(13) 0.171(3) 0.1245(16) 0.283(10) Uani 0.5 1 d D U P B -1 H5A_2 H 0.232583 0.087037 0.144179 0.340 Uiso 0.5 1 calc R U P B -1 H5B_2 H 0.128740 0.177379 0.127066 0.340 Uiso 0.5 1 calc R U P B -1 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 0.1110(10) 0.1101(10) 0.1325(11) 0.000 -0.0089(8) 0.000 Cl1 0.223(3) 0.179(2) 0.256(3) -0.071(2) -0.015(2) -0.044(2) Cl2 0.212(3) 0.221(4) 0.148(2) 0.000 0.011(2) 0.000 Cl3 0.120(2) 0.216(4) 0.288(4) 0.000 -0.007(2) 0.000 N1_1 0.210(9) 0.145(7) 0.187(8) 0.000 0.006(7) 0.000 C1_1 0.239(15) 0.190(17) 0.210(14) -0.019(11) 0.042(12) 0.035(12) C2_1 0.225(16) 0.194(15) 0.271(15) 0.035(13) 0.014(15) -0.064(13) C3_1 0.265(17) 0.138(12) 0.240(14) 0.023(13) 0.054(14) 0.008(13) C4_1 0.275(12) 0.179(10) 0.212(11) 0.009(9) 0.018(9) 0.000(10) C5_1 0.345(19) 0.24(2) 0.297(19) 0.013(16) 0.020(17) 0.016(16) N1_2 0.186(7) 0.141(9) 0.244(10) -0.042(11) -0.026(9) -0.047(12) C1_2 0.205(13) 0.185(17) 0.252(14) -0.012(13) 0.048(13) -0.020(12) C2_2 0.212(15) 0.189(15) 0.270(17) -0.052(14) -0.059(14) -0.026(14) C3_2 0.265(16) 0.193(16) 0.284(18) -0.028(16) -0.054(17) -0.019(17) C4_2 0.209(10) 0.167(12) 0.280(12) -0.039(12) -0.011(11) -0.032(12) C5_2 0.256(17) 0.24(2) 0.36(2) -0.006(18) 0.027(18) -0.030(17) 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' 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' N N 0.0061 0.0033 '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 Cl3 Mn1 Cl1 108.20(11) . . ? Cl3 Mn1 Cl1 108.20(11) . 8_565 ? Cl1 Mn1 Cl1 113.08(18) . 8_565 ? Cl3 Mn1 Cl2 111.62(16) . . ? Cl1 Mn1 Cl2 107.89(10) . . ? Cl1 Mn1 Cl2 107.89(10) 8_565 . ? C4_1 N1_1 C2_1 112.4(9) . . ? C4_1 N1_1 C3_1 111.1(9) . . ? C2_1 N1_1 C3_1 111.4(10) . . ? C4_1 N1_1 C1_1 107.2(9) . . ? C2_1 N1_1 C1_1 107.7(8) . . ? C3_1 N1_1 C1_1 106.8(9) . . ? N1_1 C1_1 H1A_1 109.5 . . ? N1_1 C1_1 H1B_1 109.5 . . ? H1A_1 C1_1 H1B_1 109.5 . . ? N1_1 C1_1 H1C_1 109.5 . . ? H1A_1 C1_1 H1C_1 109.5 . . ? H1B_1 C1_1 H1C_1 109.5 . . ? N1_1 C2_1 H2A_1 109.5 . . ? N1_1 C2_1 H2B_1 109.5 . . ? H2A_1 C2_1 H2B_1 109.5 . . ? N1_1 C2_1 H2C_1 109.5 . . ? H2A_1 C2_1 H2C_1 109.5 . . ? H2B_1 C2_1 H2C_1 109.5 . . ? N1_1 C3_1 H3A_1 109.5 . . ? N1_1 C3_1 H3B_1 109.5 . . ? H3A_1 C3_1 H3B_1 109.5 . . ? N1_1 C3_1 H3C_1 109.5 . . ? H3A_1 C3_1 H3C_1 109.5 . . ? H3B_1 C3_1 H3C_1 109.5 . . ? C5_1 C4_1 N1_1 115.2(11) . . ? C5_1 C4_1 H4_1 122.4 . . ? N1_1 C4_1 H4_1 122.4 . . ? C4_1 C5_1 H5A_1 120.0 . . ? C4_1 C5_1 H5B_1 120.0 . . ? H5A_1 C5_1 H5B_1 120.0 . . ? C3_2 N1_2 C1_2 110.4(10) . . ? C3_2 N1_2 C2_2 110.9(10) . . ? C1_2 N1_2 C2_2 110.3(10) . . ? C3_2 N1_2 C4_2 110.1(10) . . ? C1_2 N1_2 C4_2 106.5(9) . . ? C2_2 N1_2 C4_2 108.6(9) . . ? N1_2 C1_2 H1A_2 109.5 . . ? N1_2 C1_2 H1B_2 109.5 . . ? H1A_2 C1_2 H1B_2 109.5 . . ? N1_2 C1_2 H1C_2 109.5 . . ? H1A_2 C1_2 H1C_2 109.5 . . ? H1B_2 C1_2 H1C_2 109.5 . . ? N1_2 C2_2 H2A_2 109.5 . . ? N1_2 C2_2 H2B_2 109.5 . . ? H2A_2 C2_2 H2B_2 109.5 . . ? N1_2 C2_2 H2C_2 109.5 . . ? H2A_2 C2_2 H2C_2 109.5 . . ? H2B_2 C2_2 H2C_2 109.5 . . ? N1_2 C3_2 H3A_2 109.5 . . ? N1_2 C3_2 H3B_2 109.5 . . ? H3A_2 C3_2 H3B_2 109.5 . . ? N1_2 C3_2 H3C_2 109.5 . . ? H3A_2 C3_2 H3C_2 109.5 . . ? H3B_2 C3_2 H3C_2 109.5 . . ? C5_2 C4_2 N1_2 115.2(11) . . ? C5_2 C4_2 H4A_2 122.4 . . ? N1_2 C4_2 H4A_2 122.4 . . ? C4_2 C5_2 H5A_2 120.0 . . ? C4_2 C5_2 H5B_2 120.0 . . ? H5A_2 C5_2 H5B_2 120.0 . . ? 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 Cl3 2.325(3) . ? Mn1 Cl1 2.332(2) . ? Mn1 Cl1 2.332(2) 8_565 ? Mn1 Cl2 2.353(3) . ? N1_1 C4_1 1.472(12) . ? N1_1 C2_1 1.473(12) . ? N1_1 C3_1 1.487(11) . ? N1_1 C1_1 1.527(12) . ? C1_1 H1A_1 0.9600 . ? C1_1 H1B_1 0.9600 . ? C1_1 H1C_1 0.9600 . ? C2_1 H2A_1 0.9600 . ? C2_1 H2B_1 0.9600 . ? C2_1 H2C_1 0.9600 . ? C3_1 H3A_1 0.9600 . ? C3_1 H3B_1 0.9600 . ? C3_1 H3C_1 0.9600 . ? C4_1 C5_1 1.342(9) . ? C4_1 H4_1 0.9300 . ? C5_1 H5A_1 0.9300 . ? C5_1 H5B_1 0.9300 . ? N1_2 C3_2 1.472(14) . ? N1_2 C1_2 1.479(12) . ? N1_2 C2_2 1.493(12) . ? N1_2 C4_2 1.499(12) . ? C1_2 H1A_2 0.9600 . ? C1_2 H1B_2 0.9600 . ? C1_2 H1C_2 0.9600 . ? C2_2 H2A_2 0.9600 . ? C2_2 H2B_2 0.9600 . ? C2_2 H2C_2 0.9600 . ? C3_2 H3A_2 0.9600 . ? C3_2 H3B_2 0.9600 . ? C3_2 H3C_2 0.9600 . ? C4_2 C5_2 1.337(9) . ? C4_2 H4A_2 0.9300 . ? C5_2 H5A_2 0.9300 . ? C5_2 H5B_2 0.9300 . ? 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 C2_1 N1_1 C4_1 C5_1 76(2) . . . . ? C3_1 N1_1 C4_1 C5_1 -49(2) . . . . ? C1_1 N1_1 C4_1 C5_1 -165.8(19) . . . . ? C3_2 N1_2 C4_2 C5_2 17(2) . . . . ? C1_2 N1_2 C4_2 C5_2 136(2) . . . . ? C2_2 N1_2 C4_2 C5_2 -105(2) . . . . ?