#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:33:46 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271923 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243926.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243926 loop_ _publ_author_name 'Frey, Steven T.' 'Ballot, Jasper G.' 'Hands, Allison' 'Cirka, Haley A.' 'Rinaolo, Katheryn C.' 'Phalkun, Nich N.' 'Kaur, Manpreet' 'Jasinski, Jerry P.' _publ_section_title ; Geometrical variations of two manganese(II) complexes with closely related quinoline-based tripodal ligands ; _journal_coeditor_code ZL5024 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 982 _journal_page_last 988 _journal_paper_doi 10.1107/S2056989021009786 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Mn2 (C2 H3 O2)2 (C23 H23 N3 O1)2] (C24 H20 B), 1.45C1 H2 Cl2' _chemical_formula_moiety 'C50 H52 Mn2 N6 O6 2+, 2(C24 H20 B -), 1.45(C1 H2 Cl2)' _chemical_formula_sum 'C99.45 H94.9 B2 Cl2.9 Mn2 N6 O6' _chemical_formula_weight 1704.59 _chemical_name_systematic 'Di-\m-acetato-\k^4^O:O'-bis{[2-methoxy-N,N-bis(quinolin-2-ylmethyl)ethanamine-\k^4^N,N',N'',O]manganese(II)} bis(tetraphenylborate) dichloromethane 1.45-solvate' _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 _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 96.842(4) _cell_angle_beta 105.959(3) _cell_angle_gamma 111.907(4) _cell_formula_units_Z 1 _cell_length_a 11.6553(5) _cell_length_b 13.6846(7) _cell_length_c 16.1109(6) _cell_measurement_reflns_used 6992 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 31.9280 _cell_measurement_theta_min 3.0980 _cell_volume 2220.3(2) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2019) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2019) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2019) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; ShelXL (Sheldrick, 2015b) ; _computing_structure_solution ; ShelXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 16.0416 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.891 _diffrn_measurement_device_type 'Rigaku Oxford Diffraction Gemini Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_unetI/netI 0.0468 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27481 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.813 _diffrn_reflns_theta_min 2.562 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.430 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.81888 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2019) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.275 _exptl_crystal_description prism _exptl_crystal_F_000 891 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.980 _refine_diff_density_min -0.382 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 600 _refine_ls_number_reflns 14664 _refine_ls_number_restraints 141 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0838 _refine_ls_R_factor_gt 0.0535 _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^)+(0.0585P)^2^+0.9487P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1251 _refine_ls_wR_factor_ref 0.1448 _reflns_number_gt 10475 _reflns_number_total 14664 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zl5024sup1.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 2243926--2243927.cif.' _cod_original_cell_volume 2220.29(18) _cod_original_formula_sum 'C99.45 H94.90 B2 Cl2.90 Mn2 N6 O6' _cod_database_code 2243926 _cod_database_fobs_code 2243926 _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 0.875 _shelx_estimated_absorpt_t_max 0.927 _shelx_hkl_file ; 0 0 2 248.59 3.72 0 0 -3 13.77 0.72 0 0 -3 15.31 0.52 0 0 -3 15.11 0.73 0 0 3 16.29 0.74 0 0 -4 630.72 8.31 0 0 -4 617.50 9.16 0 0 -4 616.17 8.99 0 0 4 650.93 9.10 0 0 -5 67.45 2.10 0 0 -5 69.26 1.52 0 0 -5 68.33 2.02 0 0 -6 11.82 0.99 0 0 -6 11.85 0.63 0 0 -6 10.00 0.86 0 0 -7 57.89 2.31 0 0 -7 58.88 1.58 0 0 -7 55.99 2.18 0 0 -8 11.27 1.16 0 0 -8 10.19 0.68 0 0 -8 11.79 1.08 0 0 -9 322.92 5.35 0 0 -9 314.16 6.83 0 0 -9 320.29 6.63 0 0 -10 14.47 1.44 0 0 -10 15.92 0.92 0 0 -10 14.64 1.32 0 0 -11 22.28 1.11 0 0 -11 21.71 1.81 0 0 -11 20.62 1.65 0 0 -12 232.43 4.34 0 0 -12 215.82 6.07 0 0 -12 213.01 5.83 0 0 -13 8.62 1.47 0 0 -13 7.83 0.70 0 0 -13 8.76 1.28 0 0 -14 4.32 1.17 0 0 -14 4.53 1.06 0 0 -15 3.21 1.07 0 0 -15 2.33 0.84 0 0 -16 0.91 1.00 0 0 -16 1.71 0.86 0 0 -17 0.04 0.87 0 0 -17 -0.19 0.84 0 0 -18 5.96 1.59 0 0 -18 5.24 1.39 0 0 -19 16.21 2.19 0 0 -19 16.64 2.04 0 0 -20 27.26 2.79 0 0 -21 7.71 1.66 0 1 -21 4.19 1.62 0 1 -21 3.12 1.34 0 1 -20 1.42 0.97 0 1 -20 0.36 0.98 0 1 -19 8.35 1.70 0 1 -19 7.47 1.48 0 1 -18 1.10 1.01 0 1 -18 3.16 1.22 0 1 -17 1.58 0.92 0 1 -17 -0.67 1.10 0 1 -16 -0.81 1.09 0 1 -16 0.52 0.82 0 1 -15 3.63 1.20 0 1 -15 4.79 1.19 0 1 -14 31.95 2.47 0 1 -14 34.47 1.61 0 1 -14 33.95 2.43 0 1 -13 14.10 1.01 0 1 -13 13.87 1.60 0 1 -13 12.84 1.45 0 1 -12 92.73 2.64 0 1 -12 84.86 3.68 0 1 -12 88.78 3.60 0 1 -11 103.55 3.90 0 1 -11 111.92 2.85 0 1 -11 105.05 3.81 0 1 -10 21.75 1.14 0 1 -10 20.32 1.64 0 1 -10 21.50 1.61 0 1 -9 131.88 4.04 0 1 -9 135.38 3.07 0 1 -9 127.35 3.87 0 1 -8 18.65 1.00 0 1 -8 18.22 1.39 0 1 -8 19.22 1.39 0 1 -7 4.17 0.71 0 1 -6 68.10 2.24 0 1 -5 359.04 6.08 0 -1 4 37.45 1.34 0 1 -4 35.19 1.37 0 -1 4 34.17 0.81 0 1 -3 1397.39 18.31 0 1 -3 1400.34 17.60 0 -1 3 1365.11 17.57 0 1 -2 87.41 1.75 0 1 -2 91.87 1.58 0 -1 2 90.26 1.57 0 1 1 127.55 2.05 0 -1 -2 251.04 3.77 0 1 2 257.34 3.72 0 1 2 242.85 3.45 0 -1 -2 242.72 3.45 0 -1 -3 1190.13 15.26 0 1 3 1173.79 15.37 0 -1 -3 1165.76 15.08 0 1 3 1204.78 15.23 0 -1 -3 1158.54 14.49 0 -1 -4 18.62 0.66 0 1 4 18.34 0.66 0 -1 -4 19.75 1.01 0 -1 -4 18.90 0.93 0 1 4 20.23 0.97 0 -1 -4 19.61 0.57 0 -1 -5 0.56 0.36 0 -1 -5 1.36 0.25 0 1 5 0.79 0.21 0 -1 -5 0.84 0.35 0 -1 -6 32.13 1.54 0 -1 -6 33.67 1.03 0 -1 -6 30.13 1.41 0 -1 -7 18.74 1.34 0 -1 -7 17.16 0.78 0 -1 -7 18.14 1.24 0 -1 -8 6.41 1.00 0 -1 -8 6.80 0.52 0 -1 -8 7.30 0.85 0 -1 -9 199.77 5.12 0 -1 -9 210.18 3.74 0 -1 -9 203.08 4.91 0 -1 -10 11.17 1.34 0 -1 -10 13.34 1.26 0 -1 -11 146.96 4.63 0 -1 -11 147.92 4.38 0 -1 -12 129.57 4.48 0 -1 -12 126.49 4.22 0 -1 -13 10.49 1.45 0 -1 -13 12.91 1.47 0 -1 -14 35.62 2.56 0 -1 -14 43.61 2.58 0 -1 -15 24.41 2.19 0 -1 -15 28.11 2.18 0 -1 -16 24.22 2.32 0 -1 -16 23.74 2.08 0 -1 -17 7.86 1.52 0 -1 -18 5.74 1.34 0 -1 -19 -0.01 1.01 0 -1 -20 24.48 2.62 0 -1 -21 14.02 2.15 0 -1 -22 0.39 1.03 0 2 -22 -1.27 1.17 0 2 -21 8.11 1.87 0 2 -21 3.96 1.41 0 2 -20 2.45 1.39 0 2 -20 2.02 1.09 0 2 -19 2.90 1.31 0 2 -19 4.90 1.37 0 2 -18 9.21 1.67 0 2 -18 8.91 1.56 0 2 -17 2.16 1.10 0 2 -17 0.99 0.92 0 2 -16 71.64 3.88 0 2 -16 74.39 3.93 0 2 -15 100.60 4.62 0 2 -15 112.04 4.68 0 2 -14 36.77 2.71 0 2 -14 41.97 1.90 0 2 -14 38.65 2.69 0 2 -13 0.95 0.43 0 2 -13 -0.60 0.98 0 2 -12 86.14 3.70 0 2 -12 96.45 2.90 0 2 -12 88.32 3.74 0 2 -11 178.13 5.26 0 2 -11 170.63 4.05 0 2 -11 182.19 5.20 0 2 -10 1.80 0.70 0 2 -9 36.41 0.93 0 2 -9 35.35 1.97 0 2 -8 0.67 0.18 0 2 -8 1.05 0.60 0 -2 7 426.71 6.13 0 2 -7 440.40 7.77 0 -2 6 43.30 1.21 0 2 -6 44.08 1.86 0 -2 5 464.83 6.58 0 2 -5 454.11 7.48 0 2 -4 60.80 1.54 0 -2 4 58.58 1.50 0 2 -4 62.04 1.87 0 -2 4 71.16 1.97 0 2 -3 634.12 8.68 0 -2 3 635.46 8.65 0 2 -3 616.84 8.90 0 -2 2 584.75 8.07 0 2 -2 582.74 8.07 0 2 -2 575.41 8.03 0 -2 1 5.00 0.45 0 -2 1 5.61 0.41 0 -2 0 14.69 0.69 0 2 0 13.63 0.58 0 -2 0 12.87 0.56 0 -2 0 12.89 0.61 0 -2 -1 1763.72 21.99 0 2 1 1749.08 21.98 0 2 1 1727.15 21.75 0 -2 -1 1756.68 21.90 0 -2 -1 1721.47 21.74 0 -2 -2 175.89 3.09 0 2 2 170.74 3.09 0 -2 -2 173.72 3.05 0 2 2 176.08 3.12 0 -2 -2 168.71 3.07 0 2 2 185.72 3.19 0 2 3 10.45 0.70 0 -2 -3 8.77 0.65 0 2 3 9.00 0.56 0 -2 -3 9.08 0.55 0 2 3 8.94 0.60 0 -2 -3 8.35 0.62 0 -2 -4 162.50 2.90 0 2 4 160.28 2.86 0 -2 -4 167.45 3.39 0 -2 -5 615.12 8.34 0 -2 -5 609.18 9.34 0 2 5 596.69 8.45 0 -2 -6 260.34 4.01 0 -2 -6 260.09 5.20 0 2 6 246.27 4.18 0 2 7 3.06 0.30 0 -2 -7 2.62 0.57 0 2 7 2.28 0.34 0 2 8 0.43 0.24 0 2 8 0.72 0.17 0 -2 -8 0.54 0.56 0 -2 -9 79.33 2.98 0 -2 -10 37.74 2.17 0 -2 -11 94.66 3.61 0 -2 -12 9.58 1.29 0 -2 -13 9.23 1.37 0 -2 -14 12.63 1.57 0 -2 -15 -0.34 0.96 0 -2 -16 40.54 2.93 0 -2 -17 23.48 2.33 0 -2 -18 -0.26 0.90 0 -2 -19 0.76 0.85 0 -2 -19 -0.26 0.75 0 -2 -20 5.63 1.62 0 -2 -20 6.86 1.53 0 -2 -21 15.91 2.08 0 -2 -22 5.48 1.56 0 3 -23 14.16 2.23 0 3 -22 20.70 2.71 0 3 -22 16.39 2.33 0 3 -21 2.83 1.52 0 3 -21 -0.40 1.17 0 3 -20 20.23 2.51 0 3 -20 25.82 2.72 0 3 -19 8.13 1.70 0 3 -19 6.82 1.44 0 3 -18 12.50 1.96 0 3 -18 10.72 1.82 0 3 -17 132.86 5.61 0 3 -17 136.71 5.69 0 3 -16 24.21 2.45 0 3 -16 23.08 2.29 0 3 -15 4.10 1.29 0 3 -15 5.71 0.85 0 3 -15 6.09 1.49 0 3 -14 5.22 1.05 0 3 -14 6.09 0.91 0 3 -14 6.09 1.21 0 3 -13 -1.07 1.02 0 3 -13 -0.42 0.81 0 3 -12 84.44 1.64 0 3 -12 89.41 3.73 0 3 -11 67.15 1.61 0 3 -11 71.13 3.14 0 3 -10 98.99 2.20 0 3 -10 98.50 3.67 0 3 -9 2.64 0.37 0 -3 9 2.33 0.35 0 3 -9 1.89 0.68 0 -3 8 8.00 0.61 0 3 -8 9.29 1.06 0 -3 7 188.12 3.59 0 3 -7 184.32 4.51 0 -3 6 233.50 4.21 0 3 -6 228.73 4.87 0 -3 5 130.55 2.83 0 3 -5 129.36 2.87 0 3 -5 124.15 3.13 0 -3 4 193.17 3.66 0 3 -4 190.84 3.70 0 3 -4 181.11 3.78 0 -3 3 35.95 1.33 0 3 -3 36.70 1.40 0 3 -3 35.61 1.33 0 3 -3 28.26 1.15 0 3 -2 7.90 0.74 0 -3 2 5.57 0.59 0 3 -2 6.97 0.62 0 -3 2 6.83 0.57 0 -3 1 745.09 10.52 0 -3 1 734.84 10.22 0 3 0 3391.51 41.83 0 -3 0 3338.26 41.56 0 3 0 3271.65 41.30 0 -3 0 3300.52 41.30 0 3 1 2.42 0.54 0 -3 -1 2.28 0.46 0 -3 -1 2.13 0.39 0 3 1 2.63 0.36 0 -3 -1 1.78 0.44 0 -3 -2 334.26 5.53 0 3 2 326.25 5.54 0 -3 -2 341.84 5.36 0 3 2 337.76 5.38 0 -3 -2 332.24 5.47 0 3 3 345.84 5.71 0 -3 -3 348.90 5.69 0 -3 -3 352.89 5.71 0 -3 -3 341.82 5.74 0 -3 -4 64.74 1.87 0 -3 -4 61.73 1.96 0 -3 -4 61.08 1.96 0 -3 -5 277.11 4.78 0 3 5 272.65 4.68 0 -3 -5 288.53 5.35 0 -3 -5 273.86 5.26 0 -3 -6 21.19 1.00 0 -3 -6 17.47 1.21 0 3 6 18.25 0.90 0 -3 -6 18.71 1.22 0 -3 -7 1.14 0.30 0 3 7 0.27 0.20 0 -3 -7 0.40 0.54 0 -3 -7 -0.29 0.56 0 3 8 268.44 4.44 0 -3 -8 262.76 5.77 0 3 8 241.69 4.51 0 -3 -8 262.64 5.66 0 3 9 76.33 1.86 0 3 9 74.64 2.08 0 -3 -9 74.19 2.94 0 3 10 14.93 0.66 0 -3 -10 13.20 1.34 0 -3 -11 9.18 1.23 0 -3 -12 57.32 2.97 0 -3 -13 82.86 3.66 0 -3 -14 59.68 3.28 0 -3 -14 63.43 3.20 0 -3 -15 3.85 1.13 0 -3 -15 3.92 1.08 0 -3 -16 7.88 1.47 0 -3 -16 6.40 1.25 0 -3 -17 21.26 2.28 0 -3 -17 22.29 2.18 0 -3 -18 1.16 1.17 0 -3 -18 0.38 0.83 0 -3 -19 1.26 0.96 0 -3 -19 3.79 1.23 0 -3 -20 1.51 0.97 0 -3 -20 -1.70 1.13 0 -3 -21 5.51 1.35 0 4 -23 21.11 2.70 0 4 -22 28.22 3.16 0 4 -22 27.82 2.97 0 4 -21 6.48 1.66 0 4 -21 5.05 1.62 0 4 -20 12.76 2.12 0 4 -20 15.89 2.21 0 4 -19 4.20 1.40 0 4 -19 4.67 1.36 0 4 -18 -0.59 1.02 0 4 -18 0.68 0.91 0 4 -17 116.23 5.26 0 4 -17 131.65 5.57 0 4 -16 2.28 1.03 0 4 -16 0.99 0.98 0 4 -15 12.12 1.72 0 4 -15 13.62 1.37 0 4 -15 15.02 1.86 0 4 -14 0.57 0.88 0 4 -13 17.37 1.82 0 4 -12 36.94 1.38 0 4 -12 38.34 2.46 0 4 -11 80.37 2.21 0 4 -11 84.45 3.51 0 4 -10 76.33 3.24 0 4 -9 57.99 2.69 0 4 -8 57.29 2.53 0 4 -7 1.35 0.69 0 4 -6 40.26 1.70 0 4 -6 40.73 1.87 0 4 -5 14.57 1.03 0 4 -5 15.45 1.09 0 4 -4 219.16 4.44 0 4 -4 212.96 4.39 0 4 -3 324.96 5.95 0 4 -3 335.02 5.77 0 -4 3 336.85 5.71 0 -4 2 69.10 2.02 0 -4 1 274.60 4.94 0 4 -1 280.45 4.73 0 4 0 570.77 9.00 0 -4 0 571.71 8.74 0 4 0 573.37 8.45 0 -4 0 573.20 8.46 0 4 1 2995.24 37.84 0 -4 -1 2935.84 37.29 0 -4 -1 2929.78 37.61 0 4 2 86.66 2.53 0 -4 -2 84.77 2.28 0 -4 -2 84.98 2.46 0 4 3 97.50 2.68 0 -4 -3 93.31 2.62 0 -4 -3 99.48 2.58 0 -4 -4 28.35 1.40 0 4 4 27.71 0.67 0 -4 -4 28.10 1.43 0 -4 -5 126.74 3.28 0 -4 -5 113.55 3.18 0 -4 -6 10.64 1.00 0 -4 -6 7.08 0.86 0 -4 -7 50.17 2.18 0 -4 -7 44.45 2.08 0 -4 -8 -0.38 0.58 0 -4 -8 -0.56 0.64 0 -4 -9 62.18 2.74 0 -4 -9 62.86 2.70 0 -4 -10 17.89 1.58 0 -4 -10 15.77 1.45 0 -4 -11 0.08 0.66 0 -4 -11 -0.34 0.75 0 -4 -12 34.36 2.35 0 -4 -12 45.27 2.56 0 -4 -13 10.62 1.49 0 -4 -13 13.67 1.56 0 -4 -14 44.63 2.82 0 -4 -14 38.54 2.57 0 -4 -15 16.21 1.84 0 -4 -15 18.01 1.90 0 -4 -16 13.59 1.83 0 -4 -16 14.07 1.70 0 -4 -17 5.58 1.38 0 -4 -17 7.36 1.41 0 -4 -18 -0.92 1.09 0 -4 -18 -0.54 0.94 0 -4 -19 -0.65 1.18 0 -4 -19 -0.09 0.97 0 -4 -20 3.10 1.00 0 -4 -21 5.67 1.43 0 5 -23 8.91 1.94 0 5 -22 18.55 2.48 0 5 -22 17.84 2.51 0 5 -21 3.92 1.44 0 5 -21 4.91 1.47 0 5 -20 1.65 1.19 0 5 -20 -0.35 0.98 0 5 -19 6.74 1.59 0 5 -19 8.23 1.71 0 5 -18 2.91 1.21 0 5 -18 7.20 1.57 0 5 -17 16.20 2.05 0 5 -17 19.71 2.30 0 5 -16 0.18 1.16 0 5 -16 0.52 0.90 0 5 -15 10.83 1.58 0 5 -14 3.00 0.83 0 5 -13 17.15 1.81 0 5 -12 0.74 0.77 0 5 -11 121.63 4.41 0 5 -10 5.86 1.01 0 5 -9 11.31 1.36 0 5 -8 1.68 0.63 0 5 -7 191.22 4.80 0 5 -6 52.33 2.09 0 5 -6 48.26 2.15 0 5 -5 3.94 0.75 0 5 -5 2.11 0.52 0 5 -4 565.39 9.55 0 5 -4 592.96 9.46 0 5 -3 159.65 4.05 0 5 -3 171.65 3.87 0 -5 3 174.13 3.89 0 -5 2 394.40 6.85 0 -5 1 94.55 2.69 0 5 0 255.62 5.33 0 -5 0 254.32 4.75 0 -5 0 244.53 5.03 0 5 1 407.24 7.40 0 -5 -1 397.28 7.08 0 -5 -1 410.02 6.84 0 5 2 134.76 3.61 0 -5 -2 134.48 3.53 0 -5 -2 133.50 3.28 0 5 3 154.05 3.93 0 -5 -3 162.05 3.94 0 -5 -3 155.75 3.70 0 -5 -4 32.73 1.58 0 -5 -4 32.93 1.71 0 -5 -5 5.58 0.78 0 -5 -5 4.22 0.77 0 -5 -6 117.43 3.48 0 5 6 113.20 2.03 0 -5 -6 111.37 3.44 0 -5 -7 99.96 3.33 0 -5 -7 99.88 3.33 0 -5 -8 0.73 0.60 0 -5 -8 0.75 0.60 0 -5 -9 150.36 4.56 0 -5 -9 154.42 4.59 0 -5 -10 55.16 2.76 0 -5 -10 57.82 2.79 0 -5 -11 -0.04 0.75 0 -5 -11 0.25 0.71 0 -5 -12 2.04 0.78 0 -5 -12 2.33 0.84 0 -5 -13 12.41 1.57 0 -5 -13 10.03 1.37 0 -5 -14 -0.18 0.85 0 -5 -14 -0.19 0.82 0 -5 -15 5.91 1.36 0 -5 -15 5.05 1.18 0 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93.74 4.31 5 5 -12 45.36 2.67 5 5 -12 45.03 2.91 5 5 -11 292.92 7.22 5 5 -11 266.38 7.36 5 5 -10 38.05 2.51 5 5 -10 42.65 2.66 5 5 -9 49.79 2.81 5 5 -9 51.16 2.76 5 5 -8 6.33 1.11 5 5 -8 7.08 1.15 5 5 -7 0.57 0.72 5 5 -7 2.50 0.79 5 5 -6 223.77 6.18 5 5 -6 225.15 5.55 5 5 -5 95.36 3.94 5 5 -5 97.13 3.25 5 5 -4 0.66 0.72 5 5 -4 1.37 0.54 -5 -5 4 0.81 0.53 5 5 -3 81.40 3.64 -5 -5 3 79.27 2.78 5 5 -3 81.30 2.75 5 5 -2 378.91 8.35 -5 -5 2 344.49 6.58 5 5 -2 357.32 6.70 -5 -5 2 349.53 7.06 5 5 -1 133.75 4.67 5 5 -1 129.73 3.42 -5 -5 1 130.43 3.80 5 5 0 22.01 1.93 5 5 0 21.46 1.24 -5 -5 0 23.07 1.51 -5 -5 0 20.56 1.79 5 5 1 81.74 3.55 5 5 1 75.92 2.35 -5 -5 -1 74.82 2.80 -5 -5 -1 76.86 3.42 5 5 2 6.63 1.27 5 5 2 6.83 0.68 -5 -5 -2 6.28 1.19 -5 -5 -2 6.90 0.94 5 5 3 -0.25 0.71 -5 -5 -3 -1.28 0.87 -5 -5 -3 0.13 0.47 5 5 4 8.81 1.25 -5 -5 -4 9.06 1.40 -5 -5 -4 8.98 1.06 5 5 5 0.12 0.65 -5 -5 -5 0.03 0.86 -5 -5 -5 0.06 0.55 5 5 6 0.71 0.65 -5 -5 -6 0.75 0.80 -5 -5 -6 2.20 0.75 5 5 7 2.17 0.74 -5 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-15 6 1 8.65 2.00 -15 6 0 4.35 1.54 -15 6 0 4.33 1.52 -15 6 -1 1.88 1.11 -15 6 -1 -0.27 1.25 -15 6 -2 1.94 1.29 -15 6 -2 2.07 1.46 -15 6 -3 10.23 2.02 -15 6 -3 10.28 2.14 -15 6 -4 -0.01 1.04 -15 5 17 6.52 1.62 -15 5 16 14.78 2.32 -15 5 15 2.38 1.37 -15 5 14 2.51 1.45 -15 5 13 1.67 1.19 -15 5 12 24.55 2.91 -15 5 11 5.17 1.56 -15 5 10 0.58 1.22 -15 5 9 4.11 1.47 -15 5 8 -0.21 1.33 -15 5 7 5.34 1.74 -15 5 6 1.79 1.51 -15 5 5 24.09 3.00 -15 5 4 0.49 1.02 -15 5 3 1.08 1.23 -15 5 2 2.33 1.30 -15 5 1 2.82 1.35 -15 5 0 4.45 1.57 -15 5 -1 -0.04 1.13 -15 5 -2 2.76 1.30 -15 5 -3 3.55 1.48 -15 5 -4 2.29 1.34 -15 4 17 0.22 1.00 -15 4 16 3.67 1.32 -15 4 15 1.30 1.06 -15 4 14 -1.27 1.37 -15 4 13 13.85 2.40 -15 4 12 12.35 2.29 -15 4 11 -0.76 1.19 -15 4 10 3.80 1.38 -15 4 9 5.78 1.81 -15 4 8 0.42 1.39 -15 4 7 18.95 2.64 -15 4 6 -1.74 1.52 -15 4 5 16.43 2.51 -15 4 4 0.01 1.14 -15 4 3 1.31 1.11 -15 4 2 3.05 1.27 -15 4 1 8.69 1.88 -15 4 0 5.24 1.63 -15 4 -1 1.45 1.11 -15 4 -2 0.71 1.30 -15 4 -3 3.20 1.46 -15 4 -4 8.03 1.96 -15 3 17 3.45 1.38 -15 3 16 0.90 1.09 -15 3 15 1.63 1.34 -15 3 14 3.62 1.64 -15 3 13 9.88 2.13 -15 3 12 23.15 2.94 -15 3 11 0.41 1.26 -15 3 10 1.74 1.37 -15 3 9 2.12 1.36 -15 3 8 -1.00 1.15 -15 3 7 10.55 2.17 -15 3 6 0.46 1.06 -15 3 5 3.50 1.29 -15 3 4 0.75 1.24 -15 3 3 1.16 1.18 -15 3 2 5.35 1.67 -15 3 1 23.37 3.02 -15 3 0 16.51 2.67 -15 3 -1 0.88 1.26 -15 3 -2 -0.40 1.02 -15 3 -3 1.49 1.27 -15 2 17 5.94 1.59 -15 2 16 6.72 1.90 -15 2 15 0.61 1.15 -15 2 14 2.09 1.32 -15 2 13 -0.98 1.18 -15 2 12 27.38 3.33 -15 2 11 7.47 1.97 -15 2 10 1.55 1.23 -15 2 9 -0.78 1.26 -15 2 8 2.40 1.61 -15 2 7 24.62 3.04 -15 2 6 1.48 1.48 -15 2 5 0.96 1.05 -15 2 4 2.99 1.50 -15 2 3 3.01 1.41 -15 2 2 9.81 2.19 -15 2 1 3.95 1.66 -15 2 0 13.26 2.33 -15 2 -1 1.74 1.29 -15 2 -2 1.39 1.27 -15 2 -3 2.50 1.43 -15 1 16 11.42 2.24 -15 1 15 3.76 1.65 -15 1 14 2.81 1.57 -15 1 13 4.11 1.79 -15 1 12 11.45 2.33 -15 1 11 9.14 2.10 -15 1 10 7.47 1.94 -15 1 9 0.60 1.30 -15 1 8 18.88 2.91 -15 1 7 10.65 2.31 -15 1 6 7.02 2.03 -15 1 5 2.89 1.49 -15 1 4 0.05 1.19 -15 1 3 3.15 1.47 -15 1 2 1.97 1.40 -15 1 1 -0.79 1.34 -15 1 0 5.10 1.68 -15 1 -1 6.21 1.75 -15 1 -2 1.24 1.27 -15 0 14 3.09 1.54 -15 0 13 2.68 1.32 -15 0 12 14.00 2.56 -15 0 11 8.49 2.07 -15 0 10 13.12 2.53 -15 0 9 0.62 1.07 -15 0 8 6.89 1.74 -15 0 7 0.91 1.12 -15 0 6 1.90 1.16 -15 0 5 -2.18 1.55 -15 0 4 -0.05 1.25 -15 0 3 -0.98 1.36 -15 0 2 2.91 1.54 -15 0 1 0.55 1.22 -15 -1 11 14.20 2.53 -15 -1 10 -0.26 1.19 -15 -1 9 -0.18 1.23 -15 -1 8 0.71 1.32 -15 -1 7 1.23 1.24 -15 -1 6 9.92 2.01 -15 -1 5 1.32 1.44 -16 15 5 -1.38 1.27 -16 15 4 -1.06 1.27 -16 14 5 1.02 1.09 -16 14 4 0.59 1.08 -16 14 3 1.40 1.29 -16 13 6 0.56 1.10 -16 13 5 8.89 2.04 -16 13 4 1.67 1.11 -16 13 3 3.33 1.54 -16 13 2 1.71 1.38 -16 12 7 1.04 1.10 -16 12 6 3.69 1.37 -16 12 5 5.78 1.95 -16 12 5 3.04 1.51 -16 12 4 5.95 1.92 -16 12 4 6.34 1.90 -16 12 3 0.67 1.34 -16 12 2 11.88 2.32 -16 12 1 5.68 1.87 -16 11 9 5.09 1.72 -16 11 8 1.96 1.53 -16 11 7 0.39 1.22 -16 11 7 3.90 1.49 -16 11 6 -0.56 1.27 -16 11 6 0.29 1.09 -16 11 5 10.10 2.20 -16 11 5 8.93 2.01 -16 11 4 9.08 2.09 -16 11 4 11.60 2.26 -16 11 3 -0.07 1.45 -16 11 3 1.46 1.46 -16 11 2 1.40 1.47 -16 11 2 1.99 1.51 -16 11 1 0.76 1.25 -16 11 1 1.06 1.20 -16 11 0 20.11 3.01 -16 11 0 15.11 2.67 -16 10 11 4.73 1.49 -16 10 10 2.08 1.58 -16 10 9 -1.90 1.58 -16 10 8 1.19 1.44 -16 10 8 3.33 1.35 -16 10 7 12.01 2.37 -16 10 7 11.97 2.08 -16 10 6 0.29 1.31 -16 10 6 1.17 1.32 -16 10 5 -0.73 1.36 -16 10 5 0.78 1.28 -16 10 4 4.19 1.60 -16 10 4 3.92 1.55 -16 10 3 7.85 1.96 -16 10 3 6.57 1.80 -16 10 2 2.35 1.57 -16 10 2 0.29 1.07 -16 10 1 1.12 1.37 -16 10 1 1.32 1.25 -16 10 0 7.21 2.00 -16 10 0 11.61 2.29 -16 10 -1 1.96 1.51 -16 9 12 -1.61 1.50 -16 9 11 3.98 1.65 -16 9 10 0.36 1.07 -16 9 9 1.29 1.54 -16 9 8 6.13 1.81 -16 9 8 6.76 1.68 -16 9 7 17.79 2.84 -16 9 7 16.73 2.41 -16 9 6 10.52 2.39 -16 9 6 11.02 2.07 -16 9 5 -1.69 1.47 -16 9 5 0.76 1.15 -16 9 4 2.62 1.40 -16 9 4 4.07 1.55 -16 9 3 2.26 1.26 -16 9 3 4.64 1.69 -16 9 2 0.21 1.26 -16 9 2 3.27 1.44 -16 9 1 -0.81 1.42 -16 9 1 -2.68 1.46 -16 9 0 5.50 1.66 -16 9 0 10.26 2.26 -16 9 -1 1.79 1.14 -16 9 -2 6.73 1.82 -16 8 13 -2.09 1.63 -16 8 12 -1.16 1.49 -16 8 11 2.13 1.37 -16 8 10 -0.48 1.05 -16 8 9 0.85 1.37 -16 8 8 0.43 1.13 -16 8 7 10.47 2.31 -16 8 7 10.71 2.01 -16 8 6 13.67 2.47 -16 8 6 13.85 2.30 -16 8 5 1.53 1.34 -16 8 5 2.49 1.27 -16 8 4 2.12 1.33 -16 8 4 -1.13 1.06 -16 8 3 -0.06 1.23 -16 8 3 0.51 1.21 -16 8 2 3.14 1.31 -16 8 2 3.50 1.62 -16 8 1 3.52 1.58 -16 8 1 4.48 1.60 -16 8 0 2.41 1.47 -16 8 0 0.68 1.34 -16 8 -1 10.23 2.13 -16 8 -2 5.21 1.80 -16 7 14 16.61 2.63 -16 7 13 3.16 1.46 -16 7 12 3.30 1.62 -16 7 11 -1.03 1.26 -16 7 10 2.77 1.26 -16 7 9 -0.01 1.35 -16 7 8 -1.58 1.54 -16 7 7 6.17 1.76 -16 7 6 9.46 2.06 -16 7 5 2.90 1.46 -16 7 5 4.07 1.60 -16 7 4 4.12 1.55 -16 7 4 6.16 1.87 -16 7 3 16.12 2.63 -16 7 3 18.61 2.71 -16 7 2 -1.48 1.43 -16 7 2 2.12 1.30 -16 7 1 -0.28 1.25 -16 7 1 0.52 1.30 -16 7 0 -0.49 1.22 -16 7 0 -0.06 1.15 -16 7 -1 2.29 1.33 -16 7 -2 3.77 1.58 -16 6 14 2.57 1.50 -16 6 13 12.77 2.39 -16 6 12 0.22 1.21 -16 6 11 2.42 1.56 -16 6 10 9.43 2.11 -16 6 9 3.48 1.69 -16 6 8 -3.65 1.95 -16 6 7 0.13 1.25 -16 6 6 1.14 1.17 -16 6 5 7.50 1.99 -16 6 4 0.88 1.15 -16 6 3 6.64 1.82 -16 6 2 0.50 1.15 -16 6 1 -0.97 1.38 -16 6 0 -0.13 1.24 -16 6 -1 1.53 1.34 -16 6 -2 1.19 1.10 -16 5 14 2.59 1.53 -16 5 13 12.95 2.45 -16 5 12 4.19 1.74 -16 5 11 4.37 1.53 -16 5 10 -2.02 1.60 -16 5 9 -0.42 1.02 -16 5 8 1.02 1.41 -16 5 7 15.32 2.55 -16 5 6 -1.39 1.52 -16 5 5 19.05 2.80 -16 5 4 1.79 1.46 -16 5 3 0.55 1.20 -16 5 2 0.29 1.32 -16 5 1 5.26 1.68 -16 5 0 -0.12 1.22 -16 5 -1 4.20 1.61 -16 4 13 4.07 1.65 -16 4 12 5.70 1.80 -16 4 11 0.53 1.24 -16 4 10 4.16 1.71 -16 4 9 0.36 1.27 -16 4 8 4.66 1.70 -16 4 7 15.00 2.46 -16 4 6 0.26 1.36 -16 4 5 9.19 2.18 -16 4 4 2.93 1.40 -16 4 3 2.10 1.44 -16 4 2 0.50 1.11 -16 4 1 12.50 2.33 -16 3 12 0.15 1.14 -16 3 11 -1.40 1.46 -16 3 10 1.92 1.43 -16 3 9 -0.99 1.58 -16 3 8 7.42 2.06 -16 3 7 1.28 1.42 -16 3 6 6.63 1.89 -16 3 5 9.99 2.17 -16 3 4 6.15 1.91 -16 3 3 -0.64 1.09 -16 3 2 6.11 1.85 -17 13 6 1.68 1.26 -17 12 6 0.47 0.98 -17 12 5 1.65 1.27 -17 11 7 14.49 2.38 -17 11 6 1.34 1.35 -17 11 5 4.00 1.71 -17 10 7 16.01 2.55 -17 10 6 0.96 1.18 -17 10 5 6.89 1.82 -17 10 4 5.28 1.60 -17 9 7 13.85 2.27 -17 9 6 9.44 2.14 -17 9 5 5.33 1.86 -17 9 4 6.02 1.96 0 0 0 0.00 0.00 TITL SF-MnDQMEA in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 11.655257 13.684617 16.110913 96.8422 105.9588 111.9067 ZERR 2.00 0.000456 0.000715 0.000616 0.0037 0.0034 0.0042 LATT 1 SFAC C H B N O Mn UNIT 98.00 92.00 2.00 6.00 6.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 7975 _shelx_res_file ; TITL sf-mndqmea_a.res in P-1 sf-mndqmea.res created by SHELXL-2018/1 at 16:01:54 on 19-Aug-2021 REM Old TITL sf-mndqmea_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.151, Rweak 0.008, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C33 B2 Mn N5 O4 REM ABIN REM OMIT 0 0 3 REM OMIT -1 1 5 REM OMIT 0 2 3 REM OMIT -2 -2 2 REM OMIT -1 0 4 REM OMIT -1 3 2 REM OMIT 0 1 4 REM OMIT 0 -3 2 REM OMIT 1 0 2 REM OMIT -1 -3 3 REM OMIT 6 -4 1 REM OMIT 0 3 1 REM OMIT -2 2 5 REM OMIT -1 5 1 REM OMIT -2 2 1 REM OMIT -2 3 5 REM OMIT -2 4 4 REM OMIT -2 -2 3 REM OMIT 0 1 1 REM OMIT 4 -1 1 REM OMIT -5 -1 4 REM OMIT -5 5 6 REM OMIT -3 -3 4 REM DAMP 2000 CELL 0.71073 11.655257 13.684617 16.110913 96.8422 105.9588 111.9067 ZERR 1 0.000456 0.000715 0.000616 0.0037 0.0034 0.0042 LATT 1 SFAC C H B Mn N O Cl UNIT 99.4521 94.9042 2 2 6 6 2.90416 SADI C50 Cl1 C50 Cl2 C50B Cl1B C50B Cl2B C50C Cl1C C50C Cl2C SIMU 0.01 0.01 2 C50 > Cl2C L.S. 50 PLAN 20 SIZE 0.32 0.26 0.18 TEMP -100(2) HTAB C2 O2 HTAB C19 O2 BOND $H list 6 conf fmap 2 acta OMIT 0 1 1 REM REM REM WGHT 0.058500 0.948700 FVAR 0.37435 0.40136 0.23448 0.09055 PART 1 C50 1 0.276491 0.149928 0.217029 21.00000 0.07750 0.08821 = 0.09499 0.01880 0.03333 0.03449 AFIX 23 H50A 2 0.310430 0.093680 0.222114 21.00000 -1.20000 H50B 2 0.314159 0.193635 0.178427 21.00000 -1.20000 AFIX 0 CL1 7 0.103464 0.087053 0.168726 21.00000 0.06267 0.07010 = 0.12450 0.00362 0.01983 0.02617 CL2 7 0.323643 0.231185 0.319165 21.00000 0.08631 0.12791 = 0.07171 0.03707 0.02414 0.03125 PART 0 PART 2 C50B 1 0.182116 0.076518 0.236124 31.00000 0.09717 0.09716 = 0.11182 0.00610 0.03026 0.02762 AFIX 23 H50C 2 0.161913 0.089629 0.291088 31.00000 -1.20000 H50D 2 0.149835 -0.003348 0.217034 31.00000 -1.20000 AFIX 0 CL1B 7 0.071450 0.102924 0.159170 31.00000 0.10654 0.06140 = 0.11064 0.02961 0.03183 -0.00360 CL2B 7 0.348243 0.121683 0.274232 31.00000 0.10695 0.12061 = 0.10100 -0.00778 0.01581 0.03673 PART 0 PART 3 C50C 1 0.120274 0.044198 0.210119 41.00000 0.08510 0.08183 = 0.10925 0.01360 0.02917 0.02442 AFIX 23 H50E 2 0.111892 -0.031315 0.202229 41.00000 -1.20000 H50F 2 0.067467 0.052816 0.246824 41.00000 -1.20000 AFIX 0 CL1C 7 0.058048 0.065752 0.107056 41.00000 0.10609 0.08802 = 0.13167 0.02352 0.02414 0.01572 CL2C 7 0.285304 0.134158 0.266071 41.00000 0.08619 0.11336 = 0.10551 0.00656 0.01888 0.02386 PART 0 MN1 4 0.092328 0.459862 0.625853 11.00000 0.02674 0.03049 = 0.02112 0.00420 0.00803 0.01047 O1 6 0.296389 0.481059 0.718320 11.00000 0.02605 0.04850 = 0.03343 0.01161 0.00688 0.01427 O2 6 0.182277 0.482151 0.531506 11.00000 0.04636 0.04926 = 0.02825 0.01231 0.01866 0.02134 O3 6 0.096147 0.545125 0.422439 11.00000 0.03235 0.04944 = 0.05384 0.01645 0.00119 0.01647 N1 5 0.158375 0.627023 0.720880 11.00000 0.03113 0.02760 = 0.02252 0.00448 0.00776 0.01184 N2 5 0.058749 0.418990 0.752354 11.00000 0.03100 0.02944 = 0.02495 0.00689 0.01003 0.01017 N3 5 -0.012112 0.268569 0.595632 11.00000 0.03375 0.03043 = 0.02962 0.00238 0.00754 0.01274 C1 1 0.229114 0.728621 0.712390 11.00000 0.03070 0.02690 = 0.02642 0.00674 0.00716 0.01165 C2 1 0.263375 0.739236 0.635783 11.00000 0.05962 0.03520 = 0.03607 0.01034 0.02276 0.01502 AFIX 43 H2 2 0.235771 0.676298 0.589900 11.00000 -1.20000 AFIX 0 C3 1 0.336032 0.839326 0.626818 11.00000 0.08040 0.04339 = 0.05494 0.02226 0.03798 0.01770 AFIX 43 H3 2 0.359397 0.845201 0.574992 11.00000 -1.20000 AFIX 0 C4 1 0.376637 0.933570 0.693057 11.00000 0.07162 0.03185 = 0.06599 0.01836 0.02625 0.00924 AFIX 43 H4 2 0.427293 1.002669 0.685928 11.00000 -1.20000 AFIX 0 C5 1 0.343911 0.926343 0.766953 11.00000 0.05707 0.02887 = 0.05274 0.00539 0.01360 0.01232 AFIX 43 H5 2 0.371590 0.990495 0.811584 11.00000 -1.20000 AFIX 0 C6 1 0.268784 0.824037 0.778377 11.00000 0.03916 0.02793 = 0.03272 0.00327 0.00635 0.01365 C7 1 0.230668 0.812289 0.853538 11.00000 0.06012 0.03332 = 0.03374 -0.00090 0.01433 0.01990 AFIX 43 H7 2 0.253913 0.874609 0.898758 11.00000 -1.20000 AFIX 0 C8 1 0.160753 0.711779 0.861050 11.00000 0.05598 0.03962 = 0.02789 0.00323 0.01840 0.01972 AFIX 43 H8 2 0.134139 0.703068 0.911408 11.00000 -1.20000 AFIX 0 C9 1 0.127529 0.619806 0.793552 11.00000 0.03115 0.03010 = 0.02469 0.00385 0.00952 0.01215 C10 1 0.049339 0.509504 0.804832 11.00000 0.04304 0.03267 = 0.03161 0.00563 0.02108 0.01028 AFIX 23 H10A 2 0.080307 0.509994 0.868655 11.00000 -1.20000 H10B 2 -0.044479 0.496451 0.787555 11.00000 -1.20000 AFIX 0 C11 1 -0.064595 0.320185 0.725531 11.00000 0.03686 0.03127 = 0.03597 0.00812 0.01815 0.01024 AFIX 23 H11A 2 -0.140053 0.339350 0.706239 11.00000 -1.20000 H11B 2 -0.069498 0.288954 0.777493 11.00000 -1.20000 AFIX 0 C12 1 -0.075255 0.236309 0.650988 11.00000 0.03513 0.02960 = 0.04050 0.00773 0.01289 0.01270 C13 1 -0.157149 0.126651 0.641922 11.00000 0.05976 0.03220 = 0.07426 0.01184 0.03612 0.01434 AFIX 43 H13 2 -0.196943 0.106657 0.685119 11.00000 -1.20000 AFIX 0 C14 1 -0.178389 0.050099 0.570773 11.00000 0.06291 0.03027 = 0.09168 0.00193 0.03347 0.01077 AFIX 43 H14 2 -0.234905 -0.023909 0.563105 11.00000 -1.20000 AFIX 0 C15 1 -0.117275 0.080091 0.508982 11.00000 0.04906 0.03645 = 0.05261 -0.00551 0.00797 0.01825 C16 1 -0.136518 0.005323 0.432113 11.00000 0.06585 0.04708 = 0.06705 -0.01782 0.01168 0.02046 AFIX 43 H16 2 -0.194530 -0.069156 0.420691 11.00000 -1.20000 AFIX 0 C17 1 -0.073793 0.038415 0.375215 11.00000 0.07854 0.06142 = 0.05338 -0.02192 0.00838 0.03086 AFIX 43 H17 2 -0.089249 -0.012700 0.323412 11.00000 -1.20000 AFIX 0 C18 1 0.014196 0.147350 0.391183 11.00000 0.08738 0.07074 = 0.04167 -0.00153 0.02406 0.03954 AFIX 43 H18 2 0.058621 0.169348 0.350618 11.00000 -1.20000 AFIX 0 C19 1 0.036530 0.222662 0.465464 11.00000 0.06389 0.04803 = 0.03672 -0.00080 0.01808 0.02386 AFIX 43 H19 2 0.097415 0.296177 0.476515 11.00000 -1.20000 AFIX 0 C20 1 -0.030036 0.191266 0.524527 11.00000 0.03754 0.03619 = 0.03458 -0.00209 0.00441 0.01784 C21 1 0.169447 0.396474 0.802388 11.00000 0.04093 0.05270 = 0.02974 0.01765 0.00885 0.02202 AFIX 23 H21A 2 0.157389 0.323842 0.772881 11.00000 -1.20000 H21B 2 0.168339 0.395084 0.863466 11.00000 -1.20000 AFIX 0 C22 1 0.300839 0.480288 0.807698 11.00000 0.03602 0.05785 = 0.02746 0.01006 0.00181 0.02030 AFIX 23 H22A 2 0.317164 0.552820 0.840554 11.00000 -1.20000 H22B 2 0.372491 0.461419 0.839134 11.00000 -1.20000 AFIX 0 C23 1 0.417259 0.560289 0.716463 11.00000 0.02565 0.06174 = 0.05903 0.02139 0.01135 0.01373 AFIX 137 H23A 2 0.412101 0.558094 0.654474 11.00000 -1.50000 H23B 2 0.490552 0.544134 0.747434 11.00000 -1.50000 H23C 2 0.431810 0.632837 0.746210 11.00000 -1.50000 AFIX 0 C24 1 0.172318 0.507696 0.458245 11.00000 0.02867 0.03369 = 0.02573 0.00362 0.00989 0.01005 C25 1 0.262530 0.492844 0.412394 11.00000 0.09604 0.10528 = 0.06770 0.04563 0.06312 0.06787 AFIX 137 H25A 2 0.322654 0.468549 0.450229 11.00000 -1.50000 H25B 2 0.313689 0.562083 0.401453 11.00000 -1.50000 H25C 2 0.210272 0.438180 0.355498 11.00000 -1.50000 AFIX 0 C26 1 0.458136 0.734452 0.270578 11.00000 0.02904 0.03457 = 0.03127 0.00328 0.00864 0.00378 C27 1 0.544699 0.696940 0.320615 11.00000 0.03876 0.05225 = 0.03746 0.01050 0.00369 0.00953 AFIX 43 H27 2 0.576336 0.654627 0.290197 11.00000 -1.20000 AFIX 0 C28 1 0.585963 0.719554 0.413422 11.00000 0.04849 0.07710 = 0.04179 0.02183 -0.00222 0.00149 AFIX 43 H28 2 0.644722 0.692757 0.444992 11.00000 -1.20000 AFIX 0 C29 1 0.541766 0.780590 0.459369 11.00000 0.06737 0.08547 = 0.02913 0.00264 0.01117 -0.01086 AFIX 43 H29 2 0.569183 0.795759 0.522546 11.00000 -1.20000 AFIX 0 C30 1 0.458002 0.819069 0.412990 11.00000 0.06442 0.06715 = 0.04059 -0.00477 0.02766 -0.00062 AFIX 43 H30 2 0.427801 0.861977 0.444187 11.00000 -1.20000 AFIX 0 C31 1 0.416626 0.795960 0.320568 11.00000 0.04325 0.04590 = 0.03859 -0.00060 0.02012 0.00438 AFIX 43 H31 2 0.357572 0.823171 0.290088 11.00000 -1.20000 AFIX 0 C32 1 0.356965 0.568171 0.130736 11.00000 0.02270 0.03343 = 0.02770 0.00541 0.00606 0.01174 C33 1 0.379223 0.514518 0.061208 11.00000 0.02558 0.03653 = 0.02954 0.00475 0.00831 0.01232 AFIX 43 H33 2 0.425126 0.556420 0.028015 11.00000 -1.20000 AFIX 0 C34 1 0.336793 0.402631 0.039044 11.00000 0.02984 0.03918 = 0.03425 -0.00004 0.00775 0.01569 AFIX 43 H34 2 0.355677 0.369708 -0.007685 11.00000 -1.20000 AFIX 0 C35 1 0.267342 0.338908 0.084467 11.00000 0.03272 0.03265 = 0.04498 0.00503 0.00768 0.01378 AFIX 43 H35 2 0.238500 0.262297 0.069493 11.00000 -1.20000 AFIX 0 C36 1 0.240156 0.388262 0.152382 11.00000 0.03235 0.03771 = 0.04160 0.01386 0.01296 0.01283 AFIX 43 H36 2 0.190876 0.345394 0.183505 11.00000 -1.20000 AFIX 0 C37 1 0.284962 0.499684 0.174439 11.00000 0.02937 0.03676 = 0.03180 0.00749 0.01111 0.01366 AFIX 43 H37 2 0.266206 0.531838 0.221614 11.00000 -1.20000 AFIX 0 C38 1 0.523398 0.765220 0.123071 11.00000 0.03247 0.02904 = 0.03713 0.00503 0.01537 0.01269 C39 1 0.493918 0.786004 0.039179 11.00000 0.04797 0.05988 = 0.04653 0.02197 0.02283 0.02556 AFIX 43 H39 2 0.403932 0.760101 0.003011 11.00000 -1.20000 AFIX 0 C40 1 0.590496 0.843154 0.005757 11.00000 0.07776 0.06223 = 0.05901 0.03055 0.04298 0.03431 AFIX 43 H40 2 0.565407 0.857366 -0.051189 11.00000 -1.20000 AFIX 0 C41 1 0.721009 0.878800 0.054512 11.00000 0.06214 0.03714 = 0.07502 0.00587 0.04760 0.00940 AFIX 43 H41 2 0.787152 0.918291 0.032243 11.00000 -1.20000 AFIX 0 C42 1 0.754774 0.856451 0.136348 11.00000 0.03730 0.04028 = 0.06027 -0.00901 0.02444 0.00237 AFIX 43 H42 2 0.844994 0.878487 0.170137 11.00000 -1.20000 AFIX 0 C43 1 0.657821 0.801764 0.170152 11.00000 0.03384 0.03594 = 0.04028 -0.00213 0.01425 0.00879 AFIX 43 H43 2 0.684101 0.788790 0.227481 11.00000 -1.20000 AFIX 0 C44 1 0.279818 0.728753 0.119571 11.00000 0.03182 0.03484 = 0.02899 0.00367 0.01169 0.01434 C45 1 0.149059 0.651201 0.078299 11.00000 0.03227 0.03668 = 0.02553 0.00793 0.01256 0.01440 AFIX 43 H45 2 0.130892 0.576484 0.071996 11.00000 -1.20000 AFIX 0 C46 1 0.044438 0.678643 0.046074 11.00000 0.03092 0.05113 = 0.02747 0.00943 0.01075 0.01815 AFIX 43 H46 2 -0.042807 0.623166 0.018670 11.00000 -1.20000 AFIX 0 C47 1 0.067242 0.785767 0.053865 11.00000 0.04436 0.05516 = 0.04448 0.00946 0.01134 0.03158 AFIX 43 H47 2 -0.003866 0.805218 0.033215 11.00000 -1.20000 AFIX 0 C48 1 0.194976 0.864720 0.092131 11.00000 0.05466 0.03938 = 0.07068 0.00450 0.00952 0.02767 AFIX 43 H48 2 0.212405 0.939090 0.096583 11.00000 -1.20000 AFIX 0 C49 1 0.298151 0.836171 0.124157 11.00000 0.03869 0.03536 = 0.05853 0.00058 0.00674 0.01483 AFIX 43 H49 2 0.385157 0.892280 0.150376 11.00000 -1.20000 AFIX 0 B1 3 0.405416 0.699722 0.160433 11.00000 0.02687 0.03119 = 0.02825 0.00397 0.00868 0.01119 HKLF 4 REM sf-mndqmea_a.res in P-1 REM R1 = 0.0535 for 10475 Fo > 4sig(Fo) and 0.0838 for all 14664 data REM 600 parameters refined using 141 restraints END WGHT 0.0580 0.9540 REM Highest difference peak 0.980, deepest hole -0.382, 1-sigma level 0.057 Q1 1 0.0563 0.4863 0.5878 11.00000 0.05 0.98 Q2 1 0.2563 0.1828 0.2653 11.00000 0.05 0.52 Q3 1 0.3385 0.1823 0.2635 11.00000 0.05 0.47 Q4 1 0.3219 0.1534 0.3136 11.00000 0.05 0.47 Q5 1 0.1184 0.4585 0.5814 11.00000 0.05 0.38 Q6 1 0.3838 0.5431 0.1030 11.00000 0.05 0.36 Q7 1 -0.0813 0.2907 0.6819 11.00000 0.05 0.34 Q8 1 0.3263 0.5205 0.1467 11.00000 0.05 0.34 Q9 1 -0.1803 0.1159 0.5845 11.00000 0.05 0.33 Q10 1 0.4426 0.7898 0.3608 11.00000 0.05 0.32 Q11 1 0.4662 0.7500 0.1375 11.00000 0.05 0.31 Q12 1 0.0728 0.5376 0.4966 11.00000 0.05 0.31 Q13 1 0.1350 0.6719 0.8233 11.00000 0.05 0.30 Q14 1 0.4411 0.7240 0.2173 11.00000 0.05 0.30 Q15 1 -0.1058 0.0809 0.4644 11.00000 0.05 0.30 Q16 1 0.6012 0.7772 0.1352 11.00000 0.05 0.30 Q17 1 0.2990 0.0899 0.2704 11.00000 0.05 0.30 Q18 1 0.2632 0.7782 0.7502 11.00000 0.05 0.29 Q19 1 -0.0028 0.4836 0.8297 11.00000 0.05 0.29 Q20 1 -0.0772 0.2411 0.6042 11.00000 0.05 0.29 ; _shelx_res_checksum 72112 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C50 0.2765(8) 0.1499(8) 0.2170(7) 0.087(2) Uani d 0.401(3) A 1 H H50A 0.310430 0.093680 0.222114 0.104 Uiso calc 0.401(3) A 1 H H50B 0.314159 0.193635 0.178427 0.104 Uiso calc 0.401(3) A 1 Cl Cl1 0.1035(4) 0.0871(4) 0.1687(4) 0.0912(13) Uani d 0.401(3) A 1 Cl Cl2 0.3236(2) 0.2312(2) 0.31916(15) 0.0994(10) Uani d 0.401(3) A 1 C C50B 0.1821(13) 0.0765(17) 0.2361(13) 0.110(3) Uani d 0.234(4) B 2 H H50C 0.161913 0.089629 0.291088 0.132 Uiso calc 0.234(4) B 2 H H50D 0.149835 -0.003348 0.217034 0.132 Uiso calc 0.234(4) B 2 Cl Cl1B 0.0714(8) 0.1029(7) 0.1592(7) 0.106(3) Uani d 0.234(4) B 2 Cl Cl2B 0.3482(8) 0.1217(5) 0.2742(4) 0.121(2) Uani d 0.234(4) B 2 C C50C 0.120(3) 0.044(4) 0.210(2) 0.098(4) Uani d 0.091(4) C 3 H H50E 0.111892 -0.031315 0.202229 0.117 Uiso calc 0.091(4) C 3 H H50F 0.067467 0.052816 0.246824 0.117 Uiso calc 0.091(4) C 3 Cl Cl1C 0.0580(17) 0.0658(14) 0.1071(15) 0.121(4) Uani d 0.091(4) C 3 Cl Cl2C 0.2853(19) 0.1342(16) 0.2661(13) 0.113(3) Uani d 0.091(4) C 3 Mn Mn1 0.09233(2) 0.45986(2) 0.62585(2) 0.02693(7) Uani d 1 . . O O1 0.29639(12) 0.48106(12) 0.71832(8) 0.0371(3) Uani d 1 . . O O2 0.18228(14) 0.48215(12) 0.53151(8) 0.0394(3) Uani d 1 . . O O3 0.09615(13) 0.54513(13) 0.42244(10) 0.0483(4) Uani d 1 . . N N1 0.15837(14) 0.62702(11) 0.72088(9) 0.0278(3) Uani d 1 . . N N2 0.05875(14) 0.41899(12) 0.75235(9) 0.0292(3) Uani d 1 . . N N3 -0.01211(15) 0.26857(12) 0.59563(10) 0.0328(3) Uani d 1 . . C C1 0.22911(16) 0.72862(14) 0.71239(11) 0.0288(3) Uani d 1 . . C C2 0.2634(2) 0.73924(17) 0.63578(13) 0.0437(5) Uani d 1 . . H H2 0.235771 0.676298 0.589900 0.052 Uiso calc 1 . . C C3 0.3360(3) 0.8393(2) 0.62682(17) 0.0581(6) Uani d 1 . . H H3 0.359397 0.845201 0.574992 0.070 Uiso calc 1 . . C C4 0.3766(3) 0.93357(19) 0.69306(18) 0.0594(6) Uani d 1 . . H H4 0.427293 1.002669 0.685928 0.071 Uiso calc 1 . . C C5 0.3439(2) 0.92634(17) 0.76695(16) 0.0498(5) Uani d 1 . . H H5 0.371590 0.990495 0.811584 0.060 Uiso calc 1 . . C C6 0.26878(19) 0.82404(15) 0.77838(12) 0.0353(4) Uani d 1 . . C C7 0.2307(2) 0.81229(17) 0.85354(13) 0.0437(5) Uani d 1 . . H H7 0.253913 0.874609 0.898758 0.052 Uiso calc 1 . . C C8 0.1608(2) 0.71178(17) 0.86105(12) 0.0410(4) Uani d 1 . . H H8 0.134139 0.703068 0.911408 0.049 Uiso calc 1 . . C C9 0.12753(17) 0.61981(14) 0.79355(11) 0.0292(3) Uani d 1 . . C C10 0.04934(19) 0.50950(15) 0.80483(12) 0.0360(4) Uani d 1 . . H H10A 0.080307 0.509994 0.868655 0.043 Uiso calc 1 . . H H10B -0.044479 0.496451 0.787555 0.043 Uiso calc 1 . . C C11 -0.06460(18) 0.32018(15) 0.72553(12) 0.0348(4) Uani d 1 . . H H11A -0.140053 0.339350 0.706239 0.042 Uiso calc 1 . . H H11B -0.069498 0.288954 0.777493 0.042 Uiso calc 1 . . C C12 -0.07526(18) 0.23631(15) 0.65099(13) 0.0356(4) Uani d 1 . . C C13 -0.1571(2) 0.12665(18) 0.64192(18) 0.0543(6) Uani d 1 . . H H13 -0.196943 0.106657 0.685119 0.065 Uiso calc 1 . . C C14 -0.1784(3) 0.0501(2) 0.5708(2) 0.0642(7) Uani d 1 . . H H14 -0.234905 -0.023909 0.563105 0.077 Uiso calc 1 . . C C15 -0.1173(2) 0.08009(18) 0.50898(16) 0.0498(5) Uani d 1 . . C C16 -0.1365(3) 0.0053(2) 0.43211(19) 0.0667(8) Uani d 1 . . H H16 -0.194530 -0.069156 0.420691 0.080 Uiso calc 1 . . C C17 -0.0738(3) 0.0384(2) 0.37522(18) 0.0708(8) Uani d 1 . . H H17 -0.089249 -0.012700 0.323412 0.085 Uiso calc 1 . . C C18 0.0142(3) 0.1473(2) 0.39118(16) 0.0658(7) Uani d 1 . . H H18 0.058621 0.169348 0.350618 0.079 Uiso calc 1 . . C C19 0.0365(2) 0.2227(2) 0.46546(14) 0.0505(5) Uani d 1 . . H H19 0.097415 0.296177 0.476515 0.061 Uiso calc 1 . . C C20 -0.03004(19) 0.19127(16) 0.52453(13) 0.0383(4) Uani d 1 . . C C21 0.16945(19) 0.39647(18) 0.80239(13) 0.0405(4) Uani d 1 . . H H21A 0.157389 0.323842 0.772881 0.049 Uiso calc 1 . . H H21B 0.168339 0.395084 0.863466 0.049 Uiso calc 1 . . C C22 0.30084(19) 0.48029(19) 0.80770(12) 0.0425(5) Uani d 1 . . H H22A 0.317164 0.552820 0.840554 0.051 Uiso calc 1 . . H H22B 0.372491 0.461419 0.839134 0.051 Uiso calc 1 . . C C23 0.41726(19) 0.5603(2) 0.71646(16) 0.0505(5) Uani d 1 . . H H23A 0.412101 0.558094 0.654474 0.076 Uiso calc 1 . . H H23B 0.490552 0.544134 0.747434 0.076 Uiso calc 1 . . H H23C 0.431810 0.632837 0.746210 0.076 Uiso calc 1 . . C C24 0.17232(17) 0.50770(15) 0.45824(11) 0.0306(3) Uani d 1 . . C C25 0.2625(3) 0.4928(3) 0.41239(19) 0.0715(8) Uani d 1 . . H H25A 0.322654 0.468549 0.450229 0.107 Uiso calc 1 . . H H25B 0.313689 0.562083 0.401453 0.107 Uiso calc 1 . . H H25C 0.210272 0.438180 0.355498 0.107 Uiso calc 1 . . C C26 0.45814(17) 0.73445(16) 0.27058(12) 0.0356(4) Uani d 1 . . C C27 0.5447(2) 0.6969(2) 0.32062(14) 0.0482(5) Uani d 1 . . H H27 0.576336 0.654627 0.290197 0.058 Uiso calc 1 . . C C28 0.5860(2) 0.7196(2) 0.41342(17) 0.0672(8) Uani d 1 . . H H28 0.644722 0.692757 0.444992 0.081 Uiso calc 1 . . C C29 0.5418(3) 0.7806(3) 0.45937(16) 0.0768(10) Uani d 1 . . H H29 0.569183 0.795759 0.522546 0.092 Uiso calc 1 . . C C30 0.4580(3) 0.8191(2) 0.41299(16) 0.0661(8) Uani d 1 . . H H30 0.427801 0.861977 0.444187 0.079 Uiso calc 1 . . C C31 0.4166(2) 0.79596(18) 0.32057(14) 0.0469(5) Uani d 1 . . H H31 0.357572 0.823171 0.290088 0.056 Uiso calc 1 . . C C32 0.35697(15) 0.56817(14) 0.13074(11) 0.0288(3) Uani d 1 . . C C33 0.37922(16) 0.51452(15) 0.06121(11) 0.0314(3) Uani d 1 . . H H33 0.425126 0.556420 0.028015 0.038 Uiso calc 1 . . C C34 0.33679(17) 0.40263(16) 0.03904(12) 0.0357(4) Uani d 1 . . H H34 0.355677 0.369708 -0.007685 0.043 Uiso calc 1 . . C C35 0.26734(18) 0.33891(16) 0.08447(13) 0.0386(4) Uani d 1 . . H H35 0.238500 0.262297 0.069493 0.046 Uiso calc 1 . . C C36 0.24016(18) 0.38826(16) 0.15238(13) 0.0375(4) Uani d 1 . . H H36 0.190876 0.345394 0.183505 0.045 Uiso calc 1 . . C C37 0.28496(17) 0.49968(15) 0.17444(12) 0.0328(4) Uani d 1 . . H H37 0.266206 0.531838 0.221614 0.039 Uiso calc 1 . . C C38 0.52340(17) 0.76522(15) 0.12307(12) 0.0326(4) Uani d 1 . . C C39 0.4939(2) 0.7860(2) 0.03918(15) 0.0483(5) Uani d 1 . . H H39 0.403932 0.760101 0.003011 0.058 Uiso calc 1 . . C C40 0.5905(3) 0.8432(2) 0.00576(18) 0.0591(6) Uani d 1 . . H H40 0.565407 0.857366 -0.051189 0.071 Uiso calc 1 . . C C41 0.7210(3) 0.87880(19) 0.05451(18) 0.0572(7) Uani d 1 . . H H41 0.787152 0.918291 0.032243 0.069 Uiso calc 1 . . C C42 0.7548(2) 0.85645(18) 0.13635(16) 0.0508(6) Uani d 1 . . H H42 0.844994 0.878487 0.170137 0.061 Uiso calc 1 . . C C43 0.65782(18) 0.80176(16) 0.17015(14) 0.0394(4) Uani d 1 . . H H43 0.684101 0.788790 0.227481 0.047 Uiso calc 1 . . C C44 0.27982(17) 0.72875(15) 0.11957(11) 0.0320(4) Uani d 1 . . C C45 0.14906(17) 0.65120(15) 0.07830(11) 0.0310(3) Uani d 1 . . H H45 0.130892 0.576484 0.071996 0.037 Uiso calc 1 . . C C46 0.04444(18) 0.67864(17) 0.04607(12) 0.0362(4) Uani d 1 . . H H46 -0.042807 0.623166 0.018670 0.043 Uiso calc 1 . . C C47 0.0672(2) 0.78577(19) 0.05386(14) 0.0459(5) Uani d 1 . . H H47 -0.003866 0.805218 0.033215 0.055 Uiso calc 1 . . C C48 0.1950(2) 0.8647(2) 0.09213(18) 0.0561(6) Uani d 1 . . H H48 0.212405 0.939090 0.096583 0.067 Uiso calc 1 . . C C49 0.2982(2) 0.83617(18) 0.12416(16) 0.0478(5) Uani d 1 . . H H49 0.385157 0.892280 0.150376 0.057 Uiso calc 1 . . B B1 0.40542(18) 0.69972(16) 0.16043(13) 0.0297(4) Uani d 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C50 0.078(3) 0.088(4) 0.095(4) 0.034(3) 0.033(3) 0.019(3) Cl1 0.0627(15) 0.0701(19) 0.124(3) 0.0262(11) 0.0198(15) 0.0036(17) Cl2 0.0863(15) 0.128(2) 0.0717(14) 0.0313(14) 0.0241(11) 0.0371(13) C50B 0.097(5) 0.097(4) 0.112(4) 0.028(4) 0.030(4) 0.006(4) Cl1B 0.107(4) 0.061(3) 0.111(4) -0.004(3) 0.032(4) 0.030(3) Cl2B 0.107(4) 0.121(3) 0.101(3) 0.037(3) 0.016(3) -0.008(3) C50C 0.085(5) 0.082(5) 0.109(5) 0.024(4) 0.029(5) 0.014(4) Cl1C 0.106(5) 0.088(5) 0.132(6) 0.016(5) 0.024(5) 0.024(5) Cl2C 0.086(5) 0.113(5) 0.106(5) 0.024(4) 0.019(5) 0.007(4) Mn1 0.02674(13) 0.03049(14) 0.02112(11) 0.01047(10) 0.00803(9) 0.00420(9) O1 0.0261(6) 0.0485(8) 0.0334(6) 0.0143(5) 0.0069(5) 0.0116(6) O2 0.0464(8) 0.0493(8) 0.0283(6) 0.0213(6) 0.0187(5) 0.0123(6) O3 0.0324(7) 0.0494(9) 0.0538(9) 0.0165(6) 0.0012(6) 0.0164(7) N1 0.0311(7) 0.0276(7) 0.0225(6) 0.0118(6) 0.0078(5) 0.0045(5) N2 0.0310(7) 0.0294(7) 0.0250(6) 0.0102(6) 0.0100(5) 0.0069(5) N3 0.0338(8) 0.0304(7) 0.0296(7) 0.0127(6) 0.0075(6) 0.0024(6) C1 0.0307(8) 0.0269(8) 0.0264(7) 0.0117(6) 0.0072(6) 0.0067(6) C2 0.0596(13) 0.0352(10) 0.0361(10) 0.0150(9) 0.0228(9) 0.0103(8) C3 0.0804(17) 0.0434(13) 0.0549(13) 0.0177(12) 0.0380(13) 0.0223(11) C4 0.0716(16) 0.0319(11) 0.0660(16) 0.0092(11) 0.0262(13) 0.0184(11) C5 0.0571(13) 0.0289(10) 0.0527(12) 0.0123(9) 0.0136(10) 0.0054(9) C6 0.0392(9) 0.0279(9) 0.0327(8) 0.0136(7) 0.0063(7) 0.0033(7) C7 0.0601(13) 0.0333(10) 0.0337(9) 0.0199(9) 0.0143(9) -0.0009(8) C8 0.0560(12) 0.0396(10) 0.0279(8) 0.0197(9) 0.0184(8) 0.0032(7) C9 0.0312(8) 0.0301(8) 0.0247(7) 0.0122(7) 0.0095(6) 0.0039(6) C10 0.0430(10) 0.0327(9) 0.0316(8) 0.0103(8) 0.0211(7) 0.0056(7) C11 0.0369(9) 0.0313(9) 0.0360(9) 0.0102(7) 0.0182(7) 0.0081(7) C12 0.0351(9) 0.0296(9) 0.0405(9) 0.0127(7) 0.0129(7) 0.0077(7) C13 0.0598(14) 0.0322(11) 0.0743(16) 0.0143(10) 0.0361(12) 0.0118(10) C14 0.0629(16) 0.0303(11) 0.092(2) 0.0108(10) 0.0335(14) 0.0019(12) C15 0.0491(12) 0.0364(11) 0.0526(12) 0.0182(9) 0.0080(10) -0.0055(9) C16 0.0658(16) 0.0471(14) 0.0671(16) 0.0205(12) 0.0117(13) -0.0178(12) C17 0.0785(19) 0.0614(17) 0.0534(15) 0.0309(15) 0.0084(13) -0.0219(13) C18 0.0874(19) 0.0707(18) 0.0417(12) 0.0395(15) 0.0241(12) -0.0015(12) C19 0.0639(14) 0.0480(13) 0.0367(10) 0.0239(11) 0.0181(10) -0.0008(9) C20 0.0375(10) 0.0362(10) 0.0346(9) 0.0178(8) 0.0044(7) -0.0021(7) C21 0.0409(10) 0.0527(12) 0.0297(8) 0.0220(9) 0.0089(7) 0.0177(8) C22 0.0360(10) 0.0578(13) 0.0275(8) 0.0203(9) 0.0018(7) 0.0101(8) C23 0.0256(9) 0.0617(14) 0.0590(13) 0.0137(9) 0.0114(9) 0.0214(11) C24 0.0287(8) 0.0337(9) 0.0257(7) 0.0100(7) 0.0099(6) 0.0036(6) C25 0.096(2) 0.105(2) 0.0677(16) 0.0679(19) 0.0631(16) 0.0456(16) C26 0.0290(8) 0.0346(9) 0.0313(8) 0.0038(7) 0.0086(7) 0.0033(7) C27 0.0388(11) 0.0522(13) 0.0375(10) 0.0095(9) 0.0037(8) 0.0105(9) C28 0.0485(13) 0.0771(19) 0.0418(12) 0.0015(12) -0.0022(10) 0.0218(12) C29 0.0674(17) 0.085(2) 0.0291(11) -0.0109(15) 0.0112(11) 0.0026(12) C30 0.0644(16) 0.0672(17) 0.0406(12) -0.0006(13) 0.0277(11) -0.0048(11) C31 0.0433(11) 0.0459(12) 0.0386(10) 0.0044(9) 0.0201(8) -0.0006(9) C32 0.0227(7) 0.0334(9) 0.0277(7) 0.0117(6) 0.0061(6) 0.0054(6) C33 0.0256(8) 0.0365(9) 0.0295(8) 0.0123(7) 0.0083(6) 0.0047(7) C34 0.0298(8) 0.0392(10) 0.0343(9) 0.0157(7) 0.0078(7) 0.0000(7) C35 0.0327(9) 0.0326(9) 0.0450(10) 0.0138(7) 0.0077(8) 0.0050(8) C36 0.0324(9) 0.0377(10) 0.0416(10) 0.0128(8) 0.0130(7) 0.0139(8) C37 0.0294(8) 0.0368(9) 0.0318(8) 0.0137(7) 0.0111(7) 0.0075(7) C38 0.0325(9) 0.0290(8) 0.0371(9) 0.0127(7) 0.0154(7) 0.0050(7) C39 0.0480(12) 0.0599(14) 0.0465(11) 0.0256(11) 0.0228(9) 0.0220(10) C40 0.0778(18) 0.0622(16) 0.0590(14) 0.0343(14) 0.0430(13) 0.0305(12) C41 0.0621(15) 0.0371(11) 0.0750(17) 0.0094(10) 0.0476(13) 0.0059(11) C42 0.0373(11) 0.0403(11) 0.0603(14) 0.0024(8) 0.0244(9) -0.0090(10) C43 0.0338(9) 0.0359(10) 0.0403(10) 0.0088(7) 0.0143(7) -0.0021(8) C44 0.0318(8) 0.0348(9) 0.0290(8) 0.0143(7) 0.0117(6) 0.0037(7) C45 0.0323(8) 0.0367(9) 0.0255(7) 0.0144(7) 0.0126(6) 0.0079(7) C46 0.0309(9) 0.0511(11) 0.0275(8) 0.0182(8) 0.0108(7) 0.0094(7) C47 0.0444(11) 0.0552(13) 0.0445(11) 0.0316(10) 0.0113(9) 0.0095(9) C48 0.0547(13) 0.0394(12) 0.0707(16) 0.0277(10) 0.0095(11) 0.0045(11) C49 0.0387(11) 0.0354(11) 0.0585(13) 0.0148(8) 0.0067(9) 0.0006(9) B1 0.0269(9) 0.0312(9) 0.0282(8) 0.0112(7) 0.0087(7) 0.0040(7) 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' B B 0.0013 0.0007 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag H50A C50 H50B . . 108.1 ? Cl1 C50 H50A . . 109.6 ? Cl1 C50 H50B . . 109.6 ? Cl2 C50 H50A . . 109.6 ? Cl2 C50 H50B . . 109.6 ? Cl2 C50 Cl1 . . 110.3(6) ? H50C C50B H50D . . 105.2 ? Cl1B C50B H50C . . 103.3 ? Cl1B C50B H50D . . 103.3 ? Cl2B C50B H50C . . 103.3 ? Cl2B C50B H50D . . 103.3 ? Cl2B C50B Cl1B . . 135.4(13) ? H50E C50C H50F . . 107.9 ? Cl1C C50C H50E . . 109.2 ? Cl1C C50C H50F . . 109.2 ? Cl1C C50C Cl2C . . 112.2(17) ? Cl2C C50C H50E . . 109.2 ? Cl2C C50C H50F . . 109.2 ? O1 Mn1 N3 . . 96.57(5) ? O2 Mn1 O1 . . 84.05(5) ? O2 Mn1 O3 . 2_566 110.97(6) ? O2 Mn1 N1 . . 109.12(6) ? O2 Mn1 N3 . . 101.83(6) ? O3 Mn1 N1 2_566 . 87.99(6) ? O3 Mn1 N2 2_566 . 90.53(6) ? O3 Mn1 N3 2_566 . 87.05(6) ? N1 Mn1 O1 . . 80.52(5) ? N2 Mn1 N3 . . 73.25(5) y N2 Mn1 N1 . . 75.56(5) y N1 Mn1 N3 . . 148.35(5) y N2 Mn1 O1 . . 75.32(5) y O2 Mn1 N2 . . 157.89(6) y O3 Mn1 O1 2_566 . 163.58(6) y C22 O1 Mn1 . . 112.30(11) ? C22 O1 C23 . . 111.21(16) ? C23 O1 Mn1 . . 121.88(12) ? C24 O2 Mn1 . . 142.36(13) ? C24 O3 Mn1 . 2_566 151.82(14) ? C1 N1 Mn1 . . 128.22(11) ? C9 N1 Mn1 . . 113.65(11) ? C9 N1 C1 . . 118.04(14) ? C10 N2 Mn1 . . 109.92(11) ? C10 N2 C21 . . 111.94(15) ? C11 N2 Mn1 . . 107.45(10) ? C11 N2 C10 . . 110.41(14) ? C11 N2 C21 . . 109.22(15) ? C21 N2 Mn1 . . 107.76(11) ? C12 N3 Mn1 . . 111.67(12) ? C12 N3 C20 . . 118.07(17) ? C20 N3 Mn1 . . 129.60(13) ? N1 C1 C2 . . 119.51(16) ? N1 C1 C6 . . 122.12(16) ? C2 C1 C6 . . 118.37(17) ? C1 C2 H2 . . 119.8 ? C3 C2 C1 . . 120.5(2) ? C3 C2 H2 . . 119.8 ? C2 C3 H3 . . 119.6 ? C2 C3 C4 . . 120.9(2) ? C4 C3 H3 . . 119.6 ? C3 C4 H4 . . 119.9 ? C5 C4 C3 . . 120.1(2) ? C5 C4 H4 . . 119.9 ? C4 C5 H5 . . 119.8 ? C4 C5 C6 . . 120.5(2) ? C6 C5 H5 . . 119.8 ? C5 C6 C1 . . 119.66(18) ? C7 C6 C1 . . 117.70(17) ? C7 C6 C5 . . 122.64(18) ? C6 C7 H7 . . 120.2 ? C8 C7 C6 . . 119.61(17) ? C8 C7 H7 . . 120.2 ? C7 C8 H8 . . 120.2 ? C7 C8 C9 . . 119.59(18) ? C9 C8 H8 . . 120.2 ? N1 C9 C8 . . 122.90(17) ? N1 C9 C10 . . 119.42(15) ? C8 C9 C10 . . 117.64(16) ? N2 C10 C9 . . 114.35(14) ? N2 C10 H10A . . 108.7 ? N2 C10 H10B . . 108.7 ? C9 C10 H10A . . 108.7 ? C9 C10 H10B . . 108.7 ? H10A C10 H10B . . 107.6 ? N2 C11 H11A . . 109.2 ? N2 C11 H11B . . 109.2 ? N2 C11 C12 . . 112.10(15) ? H11A C11 H11B . . 107.9 ? C12 C11 H11A . . 109.2 ? C12 C11 H11B . . 109.2 ? N3 C12 C11 . . 119.00(16) ? N3 C12 C13 . . 123.29(18) ? C13 C12 C11 . . 117.66(18) ? C12 C13 H13 . . 120.4 ? C14 C13 C12 . . 119.1(2) ? C14 C13 H13 . . 120.4 ? C13 C14 H14 . . 120.1 ? C13 C14 C15 . . 119.9(2) ? C15 C14 H14 . . 120.1 ? C14 C15 C16 . . 123.2(2) ? C14 C15 C20 . . 118.2(2) ? C16 C15 C20 . . 118.5(2) ? C15 C16 H16 . . 119.6 ? C17 C16 C15 . . 120.8(3) ? C17 C16 H16 . . 119.6 ? C16 C17 H17 . . 119.6 ? C16 C17 C18 . . 120.9(2) ? C18 C17 H17 . . 119.6 ? C17 C18 H18 . . 119.9 ? C19 C18 C17 . . 120.3(3) ? C19 C18 H18 . . 119.9 ? C18 C19 H19 . . 119.9 ? C18 C19 C20 . . 120.2(2) ? C20 C19 H19 . . 119.9 ? N3 C20 C15 . . 121.25(19) ? N3 C20 C19 . . 119.40(19) ? C19 C20 C15 . . 119.34(19) ? N2 C21 H21A . . 109.2 ? N2 C21 H21B . . 109.2 ? N2 C21 C22 . . 112.12(16) ? H21A C21 H21B . . 107.9 ? C22 C21 H21A . . 109.2 ? C22 C21 H21B . . 109.2 ? O1 C22 C21 . . 107.05(15) ? O1 C22 H22A . . 110.3 ? O1 C22 H22B . . 110.3 ? C21 C22 H22A . . 110.3 ? C21 C22 H22B . . 110.3 ? H22A C22 H22B . . 108.6 ? O1 C23 H23A . . 109.5 ? O1 C23 H23B . . 109.5 ? O1 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? O2 C24 C25 . . 116.91(18) ? O3 C24 O2 . . 125.16(17) ? O3 C24 C25 . . 117.92(19) ? C24 C25 H25A . . 109.5 ? C24 C25 H25B . . 109.5 ? C24 C25 H25C . . 109.5 ? H25A C25 H25B . . 109.5 ? H25A C25 H25C . . 109.5 ? H25B C25 H25C . . 109.5 ? C27 C26 B1 . . 120.56(18) ? C31 C26 C27 . . 115.02(19) ? C31 C26 B1 . . 124.32(18) ? C26 C27 H27 . . 118.8 ? C28 C27 C26 . . 122.4(3) ? C28 C27 H27 . . 118.8 ? C27 C28 H28 . . 119.9 ? C29 C28 C27 . . 120.2(3) ? C29 C28 H28 . . 119.9 ? C28 C29 H29 . . 120.4 ? C30 C29 C28 . . 119.2(2) ? C30 C29 H29 . . 120.4 ? C29 C30 H30 . . 119.7 ? C29 C30 C31 . . 120.5(3) ? C31 C30 H30 . . 119.7 ? C26 C31 H31 . . 118.6 ? C30 C31 C26 . . 122.8(3) ? C30 C31 H31 . . 118.6 ? C33 C32 C37 . . 114.90(16) ? C33 C32 B1 . . 124.78(16) ? C37 C32 B1 . . 120.30(15) ? C32 C33 H33 . . 118.7 ? C34 C33 C32 . . 122.53(17) ? C34 C33 H33 . . 118.7 ? C33 C34 H34 . . 119.8 ? C35 C34 C33 . . 120.37(17) ? C35 C34 H34 . . 119.8 ? C34 C35 H35 . . 120.5 ? C34 C35 C36 . . 119.09(18) ? C36 C35 H35 . . 120.5 ? C35 C36 H36 . . 120.1 ? C37 C36 C35 . . 119.71(18) ? C37 C36 H36 . . 120.1 ? C32 C37 H37 . . 118.3 ? C36 C37 C32 . . 123.36(17) ? C36 C37 H37 . . 118.3 ? C39 C38 C43 . . 114.79(18) ? C39 C38 B1 . . 121.06(17) ? C43 C38 B1 . . 124.13(17) ? C38 C39 H39 . . 118.5 ? C38 C39 C40 . . 123.0(2) ? C40 C39 H39 . . 118.5 ? C39 C40 H40 . . 119.8 ? C41 C40 C39 . . 120.3(2) ? C41 C40 H40 . . 119.8 ? C40 C41 H41 . . 120.6 ? C40 C41 C42 . . 118.7(2) ? C42 C41 H41 . . 120.6 ? C41 C42 H42 . . 119.7 ? C41 C42 C43 . . 120.5(2) ? C43 C42 H42 . . 119.7 ? C38 C43 H43 . . 118.7 ? C42 C43 C38 . . 122.6(2) ? C42 C43 H43 . . 118.7 ? C45 C44 B1 . . 124.36(16) ? C49 C44 C45 . . 114.81(17) ? C49 C44 B1 . . 120.83(16) ? C44 C45 H45 . . 118.5 ? C46 C45 C44 . . 122.94(18) ? C46 C45 H45 . . 118.5 ? C45 C46 H46 . . 120.0 ? C47 C46 C45 . . 120.04(18) ? C47 C46 H46 . . 120.0 ? C46 C47 H47 . . 120.5 ? C46 C47 C48 . . 118.94(19) ? C48 C47 H47 . . 120.5 ? C47 C48 H48 . . 119.8 ? C47 C48 C49 . . 120.4(2) ? C49 C48 H48 . . 119.8 ? C44 C49 H49 . . 118.6 ? C48 C49 C44 . . 122.9(2) ? C48 C49 H49 . . 118.6 ? C32 B1 C26 . . 106.64(15) ? C32 B1 C38 . . 111.30(14) ? C32 B1 C44 . . 109.25(14) ? C38 B1 C26 . . 110.86(14) ? C44 B1 C26 . . 110.05(14) ? C44 B1 C38 . . 108.71(15) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C50 H50A . 0.9900 ? C50 H50B . 0.9900 ? C50 Cl1 . 1.759(9) ? C50 Cl2 . 1.690(9) ? C50B H50C . 0.9900 ? C50B H50D . 0.9900 ? C50B Cl1B . 1.705(12) ? C50B Cl2B . 1.694(12) ? C50C H50E . 0.9900 ? C50C H50F . 0.9900 ? C50C Cl1C . 1.727(16) ? C50C Cl2C . 1.744(16) ? Mn1 O1 . 2.3225(12) y Mn1 O2 . 2.0617(13) y Mn1 O3 2_566 2.0908(14) y Mn1 N1 . 2.3179(14) y Mn1 N2 . 2.2730(14) y Mn1 N3 . 2.3588(16) y O1 C22 . 1.428(2) ? O1 C23 . 1.433(2) ? O2 C24 . 1.258(2) ? O3 C24 . 1.229(2) ? N1 C1 . 1.372(2) ? N1 C9 . 1.320(2) ? N2 C10 . 1.471(2) ? N2 C11 . 1.466(2) ? N2 C21 . 1.481(2) ? N3 C12 . 1.321(2) ? N3 C20 . 1.375(2) ? C1 C2 . 1.405(3) ? C1 C6 . 1.413(2) ? C2 H2 . 0.9500 ? C2 C3 . 1.365(3) ? C3 H3 . 0.9500 ? C3 C4 . 1.402(3) ? C4 H4 . 0.9500 ? C4 C5 . 1.350(4) ? C5 H5 . 0.9500 ? C5 C6 . 1.413(3) ? C6 C7 . 1.407(3) ? C7 H7 . 0.9500 ? C7 C8 . 1.352(3) ? C8 H8 . 0.9500 ? C8 C9 . 1.413(2) ? C9 C10 . 1.507(3) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? C11 H11A . 0.9900 ? C11 H11B . 0.9900 ? C11 C12 . 1.503(3) ? C12 C13 . 1.409(3) ? C13 H13 . 0.9500 ? C13 C14 . 1.355(3) ? C14 H14 . 0.9500 ? C14 C15 . 1.391(4) ? C15 C16 . 1.416(3) ? C15 C20 . 1.423(3) ? C16 H16 . 0.9500 ? C16 C17 . 1.342(4) ? C17 H17 . 0.9500 ? C17 C18 . 1.401(4) ? C18 H18 . 0.9500 ? C18 C19 . 1.377(3) ? C19 H19 . 0.9500 ? C19 C20 . 1.395(3) ? C21 H21A . 0.9900 ? C21 H21B . 0.9900 ? C21 C22 . 1.504(3) ? C22 H22A . 0.9900 ? C22 H22B . 0.9900 ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C24 C25 . 1.498(3) ? C25 H25A . 0.9800 ? C25 H25B . 0.9800 ? C25 H25C . 0.9800 ? C26 C27 . 1.403(3) ? C26 C31 . 1.396(3) ? C26 B1 . 1.653(3) ? C27 H27 . 0.9500 ? C27 C28 . 1.395(3) ? C28 H28 . 0.9500 ? C28 C29 . 1.376(5) ? C29 H29 . 0.9500 ? C29 C30 . 1.366(5) ? C30 H30 . 0.9500 ? C30 C31 . 1.389(3) ? C31 H31 . 0.9500 ? C32 C33 . 1.403(2) ? C32 C37 . 1.405(2) ? C32 B1 . 1.636(3) ? C33 H33 . 0.9500 ? C33 C34 . 1.387(3) ? C34 H34 . 0.9500 ? C34 C35 . 1.379(3) ? C35 H35 . 0.9500 ? C35 C36 . 1.389(3) ? C36 H36 . 0.9500 ? C36 C37 . 1.378(3) ? C37 H37 . 0.9500 ? C38 C39 . 1.391(3) ? C38 C43 . 1.397(3) ? C38 B1 . 1.649(3) ? C39 H39 . 0.9500 ? C39 C40 . 1.395(3) ? C40 H40 . 0.9500 ? C40 C41 . 1.366(4) ? C41 H41 . 0.9500 ? C41 C42 . 1.374(4) ? C42 H42 . 0.9500 ? C42 C43 . 1.392(3) ? C43 H43 . 0.9500 ? C44 C45 . 1.400(2) ? C44 C49 . 1.394(3) ? C44 B1 . 1.643(3) ? C45 H45 . 0.9500 ? C45 C46 . 1.392(3) ? C46 H46 . 0.9500 ? C46 C47 . 1.372(3) ? C47 H47 . 0.9500 ? C47 C48 . 1.378(3) ? C48 H48 . 0.9500 ? C48 C49 . 1.386(3) ? C49 H49 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2 H2 O2 . 0.95 2.49 3.366(3) 154.1 yes C19 H19 O2 . 0.95 2.31 3.199(3) 155.2 yes C23 H23A O2 . 0.98 2.31 3.1767(2) 119 yes C29 H29 Cl2 2_666 0.95 2.65 3.5305(2) 155 yes C8 H8 Cg11 2_665 0.95 2.68 3.5556(2) 153 yes C11 H11B Cg11 1_655 0.99 2.81 3.7195(2) 152 yes C23 H23B Cg9 . 0.98 2.78 3.7034(2) 157 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Mn1 O1 C22 C21 . . . . 38.51(19) ? Mn1 O2 C24 O3 . . . . 10.6(3) ? Mn1 O2 C24 C25 . . . . -170.5(2) ? Mn1 O3 C24 O2 2_566 . . . -52.6(4) ? Mn1 O3 C24 C25 2_566 . . . 128.6(3) ? Mn1 N1 C1 C2 . . . . 3.7(2) ? Mn1 N1 C1 C6 . . . . -176.51(12) ? Mn1 N1 C9 C8 . . . . 178.81(14) ? Mn1 N1 C9 C10 . . . . -3.4(2) ? Mn1 N2 C10 C9 . . . . -29.63(18) ? Mn1 N2 C11 C12 . . . . 43.31(17) ? Mn1 N2 C21 C22 . . . . 46.04(18) ? Mn1 N3 C12 C11 . . . . -4.3(2) ? Mn1 N3 C12 C13 . . . . 173.17(18) ? Mn1 N3 C20 C15 . . . . -167.79(15) ? Mn1 N3 C20 C19 . . . . 10.9(3) ? N1 C1 C2 C3 . . . . -178.6(2) ? N1 C1 C6 C5 . . . . 178.65(18) ? N1 C1 C6 C7 . . . . -1.4(3) ? N1 C9 C10 N2 . . . . 23.0(2) ? N2 C11 C12 N3 . . . . -26.8(2) ? N2 C11 C12 C13 . . . . 155.63(19) ? N2 C21 C22 O1 . . . . -57.5(2) ? N3 C12 C13 C14 . . . . -3.4(4) ? C1 N1 C9 C8 . . . . 1.9(3) ? C1 N1 C9 C10 . . . . 179.71(16) ? C1 C2 C3 C4 . . . . -0.8(4) ? C1 C6 C7 C8 . . . . 1.3(3) ? C2 C1 C6 C5 . . . . -1.6(3) ? C2 C1 C6 C7 . . . . 178.30(19) ? C2 C3 C4 C5 . . . . -0.1(4) ? C3 C4 C5 C6 . . . . 0.1(4) ? C4 C5 C6 C1 . . . . 0.8(3) ? C4 C5 C6 C7 . . . . -179.1(2) ? C5 C6 C7 C8 . . . . -178.8(2) ? C6 C1 C2 C3 . . . . 1.6(3) ? C6 C7 C8 C9 . . . . 0.4(3) ? C7 C8 C9 N1 . . . . -2.1(3) ? C7 C8 C9 C10 . . . . -179.91(19) ? C8 C9 C10 N2 . . . . -159.09(17) ? C9 N1 C1 C2 . . . . -179.88(17) ? C9 N1 C1 C6 . . . . -0.1(2) ? C10 N2 C11 C12 . . . . 163.18(16) ? C10 N2 C21 C22 . . . . -74.9(2) ? C11 N2 C10 C9 . . . . -148.00(16) ? C11 N2 C21 C22 . . . . 162.47(16) ? C11 C12 C13 C14 . . . . 174.1(2) ? C12 N3 C20 C15 . . . . 2.0(3) ? C12 N3 C20 C19 . . . . -179.26(19) ? C12 C13 C14 C15 . . . . 1.4(4) ? C13 C14 C15 C16 . . . . -178.7(3) ? C13 C14 C15 C20 . . . . 2.0(4) ? C14 C15 C16 C17 . . . . -179.2(3) ? C14 C15 C20 N3 . . . . -3.8(3) ? C14 C15 C20 C19 . . . . 177.5(2) ? C15 C16 C17 C18 . . . . 1.2(5) ? C16 C15 C20 N3 . . . . 176.9(2) ? C16 C15 C20 C19 . . . . -1.9(3) ? C16 C17 C18 C19 . . . . -0.7(5) ? C17 C18 C19 C20 . . . . -1.1(4) ? C18 C19 C20 N3 . . . . -176.4(2) ? C18 C19 C20 C15 . . . . 2.3(3) ? C20 N3 C12 C11 . . . . -175.83(16) ? C20 N3 C12 C13 . . . . 1.6(3) ? C20 C15 C16 C17 . . . . 0.1(4) ? C21 N2 C10 C9 . . . . 90.09(19) ? C21 N2 C11 C12 . . . . -73.32(19) ? C23 O1 C22 C21 . . . . 178.99(18) ? C26 C27 C28 C29 . . . . 0.0(4) ? C27 C26 C31 C30 . . . . 0.3(3) ? C27 C26 B1 C32 . . . . 47.7(2) ? C27 C26 B1 C38 . . . . -73.6(2) ? C27 C26 B1 C44 . . . . 166.12(17) ? C27 C28 C29 C30 . . . . -0.4(4) ? C28 C29 C30 C31 . . . . 0.7(4) ? C29 C30 C31 C26 . . . . -0.7(4) ? C31 C26 C27 C28 . . . . 0.0(3) ? C31 C26 B1 C32 . . . . -128.48(19) ? C31 C26 B1 C38 . . . . 110.2(2) ? C31 C26 B1 C44 . . . . -10.1(2) ? C32 C33 C34 C35 . . . . 1.4(3) ? C33 C32 C37 C36 . . . . 0.8(2) ? C33 C32 B1 C26 . . . . -139.84(16) ? C33 C32 B1 C38 . . . . -18.8(2) ? C33 C32 B1 C44 . . . . 101.24(18) ? C33 C34 C35 C36 . . . . 0.2(3) ? C34 C35 C36 C37 . . . . -1.3(3) ? C35 C36 C37 C32 . . . . 0.8(3) ? C37 C32 C33 C34 . . . . -1.8(2) ? C37 C32 B1 C26 . . . . 41.6(2) ? C37 C32 B1 C38 . . . . 162.65(15) ? C37 C32 B1 C44 . . . . -77.29(19) ? C38 C39 C40 C41 . . . . 2.1(4) ? C39 C38 C43 C42 . . . . 1.1(3) ? C39 C38 B1 C26 . . . . -153.23(18) ? C39 C38 B1 C32 . . . . 88.2(2) ? C39 C38 B1 C44 . . . . -32.1(2) ? C39 C40 C41 C42 . . . . 0.5(4) ? C40 C41 C42 C43 . . . . -2.2(3) ? C41 C42 C43 C38 . . . . 1.4(3) ? C43 C38 C39 C40 . . . . -2.8(3) ? C43 C38 B1 C26 . . . . 28.2(2) ? C43 C38 B1 C32 . . . . -90.3(2) ? C43 C38 B1 C44 . . . . 149.32(17) ? C44 C45 C46 C47 . . . . 0.2(3) ? C45 C44 C49 C48 . . . . 1.3(3) ? C45 C44 B1 C26 . . . . -107.56(19) ? C45 C44 B1 C32 . . . . 9.2(2) ? C45 C44 B1 C38 . . . . 130.85(17) ? C45 C46 C47 C48 . . . . 1.4(3) ? C46 C47 C48 C49 . . . . -1.6(4) ? C47 C48 C49 C44 . . . . 0.2(4) ? C49 C44 C45 C46 . . . . -1.5(3) ? C49 C44 B1 C26 . . . . 72.5(2) ? C49 C44 B1 C32 . . . . -170.74(18) ? C49 C44 B1 C38 . . . . -49.1(2) ? B1 C26 C27 C28 . . . . -176.5(2) ? B1 C26 C31 C30 . . . . 176.7(2) ? B1 C32 C33 C34 . . . . 179.55(16) ? B1 C32 C37 C36 . . . . 179.43(16) ? B1 C38 C39 C40 . . . . 178.5(2) ? B1 C38 C43 C42 . . . . 179.73(18) ? B1 C44 C45 C46 . . . . 178.56(16) ? B1 C44 C49 C48 . . . . -178.8(2) ?