#------------------------------------------------------------------------------ #$Date: 2021-01-13 07:12:41 +0200 (Wed, 13 Jan 2021) $ #$Revision: 260910 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242062.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_7242062 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_moiety 'Cl4 Mn, 2(C5 H12 N)' _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_date 2020-07-20 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _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 13.1299(9) _cell_length_b 8.8855(10) _cell_length_c 16.1959(14) _cell_measurement_reflns_used 2443 _cell_measurement_temperature 303(2) _cell_measurement_theta_max 29.4830 _cell_measurement_theta_min 2.0040 _cell_volume 1889.5(3) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 303(2) _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_unetI/netI 0.0828 _diffrn_reflns_Laue_measured_fraction_full 0.968 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 10208 _diffrn_reflns_point_group_measured_fraction_full 0.968 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.497 _diffrn_reflns_theta_min 1.997 _exptl_absorpt_coefficient_mu 1.249 _exptl_absorpt_correction_type none _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.297 _exptl_crystal_description block _exptl_crystal_F_000 764 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.834 _refine_diff_density_min -0.664 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 121 _refine_ls_number_reflns 1823 _refine_ls_number_restraints 227 _refine_ls_restrained_S_all 1.217 _refine_ls_R_factor_all 0.1323 _refine_ls_R_factor_gt 0.0913 _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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2426 _refine_ls_wR_factor_ref 0.2602 _reflns_Friedel_coverage 0.000 _reflns_number_gt 843 _reflns_number_total 1823 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra08795e2.cif _cod_data_source_block pnma _cod_database_code 7242062 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C4-C3 1.23 with sigma of 0.01 N1-C4 2.2 with sigma of 0.02 N2-C7 1.48 with sigma of 0.01 C8-C7 1.23 with sigma of 0.01 N1-C3 = N1-C1 = N1-C2 1.48 with sigma of 0.01 H2A-H2A_$1 2.2 with sigma of 0.01 Mn1-Cl3 = Mn1-Cl3A = Mn1-Cl1A = Mn1-Cl1 = Mn1-Cl2A = Mn1-Cl2 2.3 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C5 \\sim C6 \\sim N2 \\sim C7 \\sim C8: within 2A with sigma of 0.0021 and sigma for terminal atoms of 0.02 C2 \\sim N1 \\sim C1 \\sim C4 \\sim C3: within 2A with sigma of 0.0021 and sigma for terminal atoms of 0.02 Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of 0.02 Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of 0.02 Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of 0.02 Uanis(Cl3A) \\sim Ueq, Uanis(Mn1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C5, N2, C6, C7, C8 with sigma for 1-2 distances of 0.0021 and sigma for 1-3 distances of 0.01 C2, C1, N1, C3, C4 with sigma for 1-2 distances of 0.0021 and sigma for 1-3 distances of 0.01 Cl3, Mn1, Cl2, Cl1 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Others Sof(Cl1A)=1-FVAR(1) Sof(Cl3A)=Sof(Cl2A)=0.5*(1-FVAR(2)) Sof(Cl2)=Sof(Cl3)=0.5*FVAR(2) Sof(Cl1)=FVAR(1) Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H1A(0.5) H1B(0.5) H1C(0.5) 6.a Me refined with riding coordinates: C6(H6A,H6B,H6C), C1(H1A,H1B,H1C) 6.b Aromatic/amide H refined with riding coordinates: C7(H7), C3(H3) 6.c X=CH2 refined with riding coordinates: C8(H8A,H8B), C4(H4A,H4B) 6.d Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C2(H2A,H2B,H2C) ; _shelx_res_file ; TITL pnma in Pnma pnma.res created by SHELXL-2018/3 at 15:16:06 on 20-Jul-2020 CELL 0.71073 13.1299 8.8855 16.1959 90 90 90 ZERR 4 0.0009 0.001 0.0014 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 EQIV $1 +X,0.5-Y,+Z DFIX 1.23 0.01 C4 C3 DFIX 2.2 N1 C4 DFIX 1.48 0.01 N2 C7 DFIX 1.23 0.01 C8 C7 DFIX 1.48 0.01 N1 C3 N1 C1 N1 C2 DFIX 2.2 0.01 H2a H2a_$1 DFIX 2.3 0.01 Mn1 Cl3 Mn1 Cl3A Mn1 Cl1A Mn1 Cl1 Mn1 Cl2A Mn1 Cl2 SIMU 0.0021 0.02 2 C5 C6 N2 C7 C8 SIMU 0.0021 0.02 2 C2 N1 C1 C4 C3 RIGU 0.0021 0.01 C5 N2 C6 C7 C8 RIGU 0.0021 0.01 C2 C1 N1 C3 C4 RIGU 0.01 0.01 Cl3 Mn1 Cl2 Cl1 ISOR 0.0021 0.02 C5 C6 N2 C7 C8 ISOR 0.0021 0.02 C2 N1 C3 C4 C1 ISOR 0.0021 0.02 C2 N1 C1 C3 C4 ISOR 0.01 0.02 Cl3A Mn1 Cl2 Cl1 Cl3 Cl1A Cl2A L.S. 8 PLAN 2 TEMP -100 BOND GRID fmap 2 acta MERG 2 OMIT 0 51 OMIT 2 4 6 OMIT 1 4 4 OMIT 2 0 6 OMIT 3 7 7 OMIT 3 1 4 OMIT 6 1 9 OMIT 2 3 2 OMIT 2 3 0 OMIT 2 0 8 OMIT 3 4 2 OMIT 0 2 4 OMIT 1 3 7 OMIT 3 5 7 OMIT 0 0 2 OMIT 3 2 11 OMIT 10 3 0 OMIT 7 1 1 OMIT 0 0 10 OMIT 4 4 3 OMIT 4 0 3 OMIT 4 1 5 OMIT 5 5 3 OMIT 2 1 0 OMIT 2 1 11 OMIT 1 1 3 OMIT 3 3 7 OMIT 6 4 2 OMIT 1 4 5 OMIT 2 3 1 OMIT 2 2 8 OMIT 4 2 3 OMIT 8 2 1 OMIT 0 6 4 OMIT 4 1 6 OMIT 7 2 11 OMIT 2 5 2 OMIT 2 5 0 OMIT 1 3 1 OMIT 3 6 2 OMIT 2 0 2 OMIT 5 1 8 OMIT 5 0 5 OMIT 2 1 6 OMIT 2 4 8 OMIT 8 1 4 OMIT 3 0 10 OMIT 6 1 5 OMIT 9 1 2 OMIT 3 5 5 OMIT 3 5 6 OMIT 10 1 0 OMIT 8 3 5 OMIT 5 3 8 OMIT 5 1 12 OMIT 5 5 8 OMIT 0 5 7 OMIT 0 0 8 OMIT 2 3 11 REM REM REM WGHT 0.120000 FVAR 0.24987 0.15862 MN1 4 0.749798 -0.250000 0.601449 10.50000 0.08269 0.09135 = 0.10875 0.00000 0.00420 0.00000 PART 1 CL2 3 0.924691 -0.250000 0.588137 20.50000 0.11692 0.15871 = 0.10348 0.00000 0.03295 0.00000 CL1 3 0.687841 -0.066530 0.688447 21.00000 0.17252 0.16079 = 0.14730 -0.07494 0.02916 0.02981 CL3 3 0.680500 -0.250000 0.470302 20.50000 0.08954 0.09331 = 0.10993 0.00000 -0.01481 0.00000 PART 0 N2 5 0.502202 -0.250000 0.157272 10.50000 0.13794 0.13555 = 0.13827 0.00000 -0.00067 0.00000 C7 1 0.534901 -0.250000 0.244461 10.50000 0.14203 0.13869 = 0.14039 0.00000 -0.00063 0.00000 AFIX 43 H7 2 0.488279 -0.250000 0.289317 10.50000 -1.20000 AFIX 0 N1 5 0.629395 0.250000 0.406693 10.50000 0.16415 0.16687 = 0.16816 0.00000 -0.00197 0.00000 C3 1 0.740653 0.250000 0.419916 10.50000 0.16777 0.16969 = 0.17089 0.00000 -0.00127 0.00000 AFIX 43 H3 2 0.772590 0.250000 0.472550 10.50000 -1.20000 AFIX 0 C6 1 0.577703 -0.250000 0.089670 10.50000 0.19143 0.22896 = 0.15441 0.00000 0.02534 0.00000 PART -1 AFIX 33 H6A 2 0.624939 -0.165695 0.097133 10.50000 -1.50000 H6B 2 0.615760 -0.344869 0.090395 10.50000 -1.50000 H6C 2 0.542507 -0.239435 0.036626 10.50000 -1.50000 AFIX 0 PART 0 C5 1 0.434345 -0.121273 0.142050 11.00000 0.22169 0.17048 = 0.22273 -0.03348 -0.03928 0.05944 AFIX 137 H5A 2 0.385297 -0.112637 0.187414 11.00000 -1.50000 H5B 2 0.397723 -0.136604 0.090001 11.00000 -1.50000 H5C 2 0.474798 -0.028799 0.138594 11.00000 -1.50000 AFIX 0 C2 1 0.592501 0.128565 0.352684 11.00000 0.24805 0.21093 = 0.29612 -0.06320 -0.01659 -0.02169 PART -1 AFIX 137 H2A 2 0.517899 0.126034 0.353968 11.00000 -1.50000 H2B 2 0.619402 0.031946 0.372073 11.00000 -1.50000 H2C 2 0.615625 0.146817 0.296030 11.00000 -1.50000 AFIX 0 PART 0 C1 1 0.589449 0.250000 0.491341 10.50000 0.20405 0.23602 = 0.19713 0.00000 0.02696 0.00000 PART -1 AFIX 33 H1A 2 0.618571 0.334829 0.521969 10.50000 -1.50000 H1B 2 0.515119 0.259669 0.489883 10.50000 -1.50000 H1C 2 0.607986 0.155503 0.518686 10.50000 -1.50000 AFIX 0 PART 0 C8 1 0.626257 -0.250000 0.253746 10.50000 0.16020 0.20620 = 0.20190 0.00000 -0.02014 0.00000 AFIX 93 H8A 2 0.669947 -0.250000 0.206991 10.50000 -1.20000 H8B 2 0.654358 -0.250000 0.307798 10.50000 -1.20000 AFIX 0 C4 1 0.785079 0.250000 0.355669 10.50000 0.21618 0.22661 = 0.18918 0.00000 0.02006 0.00000 AFIX 93 H4A 2 0.748110 0.250000 0.305246 10.50000 -1.20000 H4B 2 0.857427 0.250000 0.354925 10.50000 -1.20000 AFIX 0 PART 2 CL1A 3 0.692120 -0.025664 0.661258 -21.00000 0.17153 0.12093 = 0.20146 -0.04415 0.01071 0.02966 CL3A 3 0.691613 -0.280721 0.465861 -20.50000 0.17602 0.15383 = 0.11319 -0.02332 -0.00254 -0.00912 CL2A 3 0.927383 -0.250000 0.608584 -20.50000 0.09059 0.16979 = 0.23346 0.00000 -0.00796 0.00000 HKLF 4 REM pnma in Pnma REM wR2 = 0.2602, GooF = S = 1.148, Restrained GooF = 1.217 for all data REM R1 = 0.0913 for 843 Fo > 4sig(Fo) and 0.1323 for all 1823 data REM 121 parameters refined using 227 restraints END WGHT 0.1950 0.0000 REM Highest difference peak 0.834, deepest hole -0.664, 1-sigma level 0.100 Q1 1 0.5200 -0.0810 0.1447 11.00000 0.05 0.44 Q2 1 0.5758 0.1066 0.4436 11.00000 0.05 0.41 ; _shelx_res_checksum 80671 _olex2_submission_special_instructions 'No special instructions were received' 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 0.74980(8) -0.250000 0.60145(8) 0.0943(6) Uani 1 2 d DS TU P . . Cl2 Cl 0.9247(8) -0.250000 0.588(3) 0.126(12) Uani 0.16(3) 2 d DS TU P A 1 Cl1 Cl 0.688(4) -0.067(5) 0.688(3) 0.160(12) Uani 0.16(3) 1 d D U . A 1 Cl3 Cl 0.680(3) -0.250000 0.4703(12) 0.098(12) Uani 0.16(3) 2 d DS TU P A 1 N2 N 0.5022(7) -0.250000 0.1573(5) 0.137(2) Uani 1 2 d DS TU P . . C7 C 0.5349(9) -0.250000 0.2445(6) 0.140(2) Uani 1 2 d DS TU P . . H7 H 0.488279 -0.250000 0.289317 0.168 Uiso 1 2 calc RS T P . . N1 N 0.6294(8) 0.250000 0.4067(6) 0.166(3) Uani 1 2 d DS TU P . . C3 C 0.7407(8) 0.250000 0.4199(9) 0.169(3) Uani 1 2 d DS TU P . . H3 H 0.772590 0.250000 0.472550 0.203 Uiso 1 2 calc RS T P . . C6 C 0.5777(12) -0.250000 0.0897(8) 0.192(5) Uani 1 2 d S TU P . . H6A H 0.624939 -0.165695 0.097133 0.287 Uiso 0.5 1 calc R . . B -1 H6B H 0.615760 -0.344869 0.090395 0.287 Uiso 0.5 1 calc R . . B -1 H6C H 0.542507 -0.239435 0.036626 0.287 Uiso 0.5 1 calc R . . B -1 C5 C 0.4343(9) -0.1213(13) 0.1421(8) 0.205(4) Uani 1 1 d . U . . . H5A H 0.385297 -0.112637 0.187414 0.307 Uiso 1 1 calc GR . . . . H5B H 0.397723 -0.136604 0.090001 0.307 Uiso 1 1 calc GR . . . . H5C H 0.474798 -0.028799 0.138594 0.307 Uiso 1 1 calc GR . . . . C2 C 0.5925(11) 0.1286(16) 0.3527(9) 0.252(5) Uani 1 1 d D U . . . H2A H 0.517899 0.126034 0.353968 0.378 Uiso 1 1 calc DGR . . C -1 H2B H 0.619402 0.031946 0.372073 0.378 Uiso 1 1 calc GR . . C -1 H2C H 0.615625 0.146817 0.296030 0.378 Uiso 1 1 calc GR . . C -1 C1 C 0.5894(12) 0.250000 0.4913(8) 0.212(6) Uani 1 2 d DS TU P . . H1A H 0.618571 0.334829 0.521969 0.319 Uiso 0.5 1 calc R . . D -1 H1B H 0.515119 0.259669 0.489883 0.319 Uiso 0.5 1 calc R . . D -1 H1C H 0.607986 0.155503 0.518686 0.319 Uiso 0.5 1 calc R . . D -1 C8 C 0.6263(10) -0.250000 0.2537(11) 0.189(5) Uani 1 2 d DS TU P . . H8A H 0.669947 -0.250000 0.206991 0.227 Uiso 1 2 calc RS T P . . H8B H 0.654358 -0.250000 0.307798 0.227 Uiso 1 2 calc RS T P . . C4 C 0.7851(13) 0.250000 0.3557(11) 0.211(6) Uani 1 2 d DS TU P . . H4A H 0.748110 0.250000 0.305246 0.253 Uiso 1 2 calc RS T P . . H4B H 0.857427 0.250000 0.354925 0.253 Uiso 1 2 calc RS T P . . Cl1A Cl 0.6921(7) -0.0257(10) 0.6613(7) 0.165(3) Uani 0.84(3) 1 d D U . A 2 Cl3A Cl 0.6916(9) -0.281(3) 0.4659(4) 0.148(5) Uani 0.421(17) 1 d D U . A 2 Cl2A Cl 0.9274(3) -0.250000 0.6086(9) 0.165(4) Uani 0.84(3) 2 d DS TU P A 2 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 0.0827(8) 0.0914(10) 0.1087(10) 0.000 0.0042(6) 0.000 Cl2 0.117(16) 0.16(2) 0.103(15) 0.000 0.033(10) 0.000 Cl1 0.173(14) 0.161(19) 0.147(17) -0.075(14) 0.029(11) 0.030(15) Cl3 0.090(13) 0.09(2) 0.110(17) 0.000 -0.015(10) 0.000 N2 0.138(3) 0.136(3) 0.138(3) 0.000 -0.0007(16) 0.000 C7 0.142(3) 0.139(3) 0.140(3) 0.000 -0.0006(17) 0.000 N1 0.164(3) 0.167(3) 0.168(3) 0.000 -0.0020(17) 0.000 C3 0.168(3) 0.170(3) 0.171(3) 0.000 -0.0013(17) 0.000 C6 0.191(9) 0.229(12) 0.154(8) 0.000 0.025(6) 0.000 C5 0.222(8) 0.170(8) 0.223(8) -0.033(7) -0.039(7) 0.059(6) C2 0.248(10) 0.211(10) 0.296(10) -0.063(8) -0.017(9) -0.022(8) C1 0.204(10) 0.236(13) 0.197(7) 0.000 0.027(8) 0.000 C8 0.160(5) 0.206(11) 0.202(9) 0.000 -0.020(7) 0.000 C4 0.216(10) 0.227(13) 0.189(8) 0.000 0.020(7) 0.000 Cl1A 0.172(3) 0.121(3) 0.201(5) -0.044(4) 0.011(4) 0.030(2) Cl3A 0.176(7) 0.154(10) 0.113(4) -0.023(4) -0.003(4) -0.009(5) Cl2A 0.091(3) 0.170(6) 0.233(9) 0.000 -0.008(3) 0.000 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 Cl2 Mn1 Cl3 107.8(14) . . ? Cl2 Mn1 Cl1A 111.1(5) . 8 ? Cl2 Mn1 Cl3A 103.7(10) . 8 ? Cl1 Mn1 Cl2 114.1(15) 8 . ? Cl1 Mn1 Cl2 114.1(15) . . ? Cl1 Mn1 Cl1 90(3) 8 . ? Cl1 Mn1 Cl3 115.0(15) 8 . ? Cl1 Mn1 Cl3 115.0(15) . . ? Cl1 Mn1 Cl1A 14.2(15) 8 8 ? Cl1 Mn1 Cl1A 103.6(18) . 8 ? Cl1 Mn1 Cl3A 112.1(16) . 8 ? Cl1 Mn1 Cl3A 122.8(14) 8 8 ? Cl3 Mn1 Cl1A 104.6(5) . 8 ? Cl3 Mn1 Cl3A 7.8(8) . 8 ? Cl3A Mn1 Cl1A 112.4(5) . . ? Cl3A Mn1 Cl1A 100.6(6) 8 . ? Cl3A Mn1 Cl3A 13.4(11) . 8 ? Cl2A Mn1 Cl1A 107.6(3) . . ? Cl2A Mn1 Cl3A 111.9(4) . . ? Cl2A Mn1 Cl3A 111.9(4) . 8 ? C7 N2 C6 120.9(10) . . ? C5 N2 C7 109.7(7) 8 . ? C5 N2 C7 109.7(7) . . ? C5 N2 C6 106.4(8) 8 . ? C5 N2 C6 106.4(8) . . ? C5 N2 C5 102.1(12) 8 . ? C8 C7 N2 114.1(13) . . ? C2 N1 C3 114.3(9) . . ? C2 N1 C3 114.3(9) 8_565 . ? C2 N1 C2 94.4(16) . 8_565 ? C1 N1 C3 102.6(11) . . ? C1 N1 C2 116.0(9) . . ? C1 N1 C2 116.0(9) . 8_565 ? C4 C3 N1 110.9(13) . . ? Cl3A Cl3A Mn1 83.3(6) 8 . ? 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 Cl2 2.306(10) . ? Mn1 Cl1 2.303(10) 8 ? Mn1 Cl1 2.303(10) . ? Mn1 Cl3 2.311(10) . ? Mn1 Cl1A 2.342(4) 8 ? Mn1 Cl1A 2.342(4) . ? Mn1 Cl3A 2.341(5) 8 ? Mn1 Cl3A 2.341(5) . ? Mn1 Cl2A 2.335(4) . ? N2 C7 1.476(8) . ? N2 C6 1.477(15) . ? N2 C5 1.471(11) . ? N2 C5 1.471(11) 8 ? C7 C8 1.209(9) . ? N1 C3 1.476(9) . ? N1 C2 1.471(8) . ? N1 C2 1.471(8) 8_565 ? N1 C1 1.468(9) . ? C3 C4 1.193(9) . ? Cl3A Cl3A 0.55(5) 8 ?