Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Sabine T. Warzeska' 'Fabrizio Micciche' 'M. Chiara Mimmi' 'Elisabeth Bouwman' 'Huub Kooijman' 'Anthony L. Spek' 'Jan Reedijk' _publ_contact_author_name 'Dr E Bouwman' _publ_contact_author_address ; Leiden Institute of Chemistry Gorleaus Laboratories Leiden University Leiden PO Box 9502 2300 RA Leiden THE NETHERLANDS ; _publ_contact_author_email BOUWMAN@CHEM.LEIDENUNIV.NL _publ_contact_author_fax '+31 30 2533940' _publ_contact_author_phone '+31 30 2532533' _publ_requested_journal 'J. Chem. Soc., Dalton Trans.' _publ_section_title ; Tuning the coordination mode in mononuclear manganese complexes by changing the steric bulk of the carboxylates ; data_1.[0.4EtOH] _database_code_CSD 165397 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H39 Mn N5 O4, 0.4(C2 H6 O)' _chemical_formula_structural ? _chemical_formula_sum 'C31.8 H41.4 Mn N5 O4.4' _chemical_formula_weight 619.7 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Mn Mn 0.3368 0.7283 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2-y,z 1/2+x,-y,1/2-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2-x,y,1/2+z x,1/2-y,1/2+z _cell_length_a 21.073(3) _cell_length_b 8.9637(10) _cell_length_c 16.5679(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3129.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 1034 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1310 _exptl_absorpt_coefficient_mu 0.467 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoKa' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 9760 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 25.25 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 2820 _reflns_number_gt 2278 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'PLATON (Spek, 2001)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.0792P)^2^+3.20P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct ' _atom_sites_solution_secondary 'difmap ' _atom_sites_solution_hydrogens 'geom ' _refine_ls_hydrogen_treatment 'mixed ' _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 2820 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1678 _refine_ls_wR_factor_gt 0.1563 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.643 _refine_diff_density_min -0.411 _refine_diff_density_rms 0.056 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Mn1 Mn Uani 0.25000 0.75000 0.32392(4) 1.000 0.0456(2) . . O41 O Uani 0.18032(13) 0.8347(3) 0.24744(16) 1.000 0.0637(9) . . O42 O Uani 0.15513(19) 1.0171(4) 0.33002(18) 1.000 0.0999(14) . . N11 N Uani 0.16981(13) 0.3149(3) 0.37878(17) 1.000 0.0510(9) . . N13 N Uani 0.20261(18) 0.5431(4) 0.36036(17) 1.000 0.0703(13) . . N30 N Uani 0.25000 0.75000 0.4686(2) 1.000 0.0537(14) . . C12 C Uani 0.18581(17) 0.4176(4) 0.3243(2) 1.000 0.0553(11) . . C14 C Uani 0.1980(2) 0.5154(5) 0.4426(2) 1.000 0.0705(15) . . C15 C Uani 0.17673(16) 0.3758(4) 0.4548(2) 1.000 0.0533(11) . . C16 C Uani 0.16247(19) 0.2910(4) 0.5301(2) 1.000 0.0603(12) . . C17 C Uani 0.18377(19) 0.3932(5) 0.2345(2) 1.000 0.0617(11) . . C18 C Uani 0.1267(2) 0.4690(5) 0.1965(2) 1.000 0.0783(18) . . C19 C Uani 0.2364(4) 0.6054(8) 0.5036(4) 0.500 0.046(2) . . C29 C Uani 0.2990(3) 0.8360(8) 0.4958(4) 0.500 0.0437(19) . . C31 C Uani 0.1849(3) 0.8489(7) 0.4905(3) 0.500 0.0393(17) . . C32 C Uani 0.1220(3) 0.7866(7) 0.4598(4) 0.500 0.0417(17) . . C33 C Uani 0.0682(8) 0.913(2) 0.4748(12) 0.500 0.072(4) . . C41 C Uani 0.08886(15) 0.9746(3) 0.21641(17) 1.000 0.0419(9) . . C42 C Uani 0.14544(17) 0.9405(3) 0.26872(19) 1.000 0.0476(10) . . C45 C Uani 0.05079(17) 1.0961(4) 0.2331(2) 1.000 0.0555(11) . . C46 C Uani -0.00161(19) 1.1268(5) 0.1861(2) 1.000 0.0687(14) . . C47 C Uani -0.01753(18) 1.0358(6) 0.1229(2) 1.000 0.0707(14) . . C48 C Uani 0.01971(19) 0.9144(5) 0.1052(2) 1.000 0.0673(14) . . C49 C Uani 0.07345(18) 0.8845(4) 0.1515(2) 1.000 0.0541(11) . . O51 O Uiso 0.0745(16) 0.890(4) 0.475(2) 0.200(5) 0.0720 . . C52 C Uiso 0.0136(7) 0.9823(18) 0.4628(9) 0.401(11) 0.106(5) . . H16B H Uiso 0.12930 0.34280 0.56050 1.000 0.0900 calc R H11 H Uiso 0.15700 0.22350 0.36810 1.000 0.0610 calc R H16A H Uiso 0.14780 0.19050 0.51600 1.000 0.0900 calc R H17B H Uiso 0.22310 0.43320 0.20990 1.000 0.0740 calc R H18A H Uiso 0.12700 0.45170 0.13810 1.000 0.1170 calc R H18B H Uiso 0.12850 0.57640 0.20710 1.000 0.1170 calc R H18C H Uiso 0.08770 0.42770 0.21970 1.000 0.1170 calc R H19A H Uiso 0.21200 0.61760 0.55420 0.500 0.0560 calc R H16C H Uiso 0.20090 0.28390 0.56310 1.000 0.0900 calc R H17A H Uiso 0.18200 0.28490 0.22320 1.000 0.0740 calc R H29B H Uiso 0.29230 0.86170 0.55330 0.500 0.0530 calc R H31A H Uiso 0.18200 0.85870 0.54990 0.500 0.0470 calc R H31B H Uiso 0.19030 0.95060 0.46810 0.500 0.0470 calc R H32A H Uiso 0.11100 0.69410 0.48930 0.500 0.0500 calc R H32B H Uiso 0.12510 0.76300 0.40150 0.500 0.0500 calc R H33A H Uiso 0.02700 0.87650 0.45570 0.500 0.1070 calc R H33B H Uiso 0.07950 1.00410 0.44520 0.500 0.1070 calc R H33C H Uiso 0.06550 0.93570 0.53260 0.500 0.1070 calc R H45 H Uiso 0.06080 1.15910 0.27740 1.000 0.0670 calc R H46 H Uiso -0.02690 1.21180 0.19780 1.000 0.0820 calc R H47 H Uiso -0.05410 1.05660 0.09130 1.000 0.0850 calc R H48 H Uiso 0.00880 0.85090 0.06150 1.000 0.0810 calc R H49 H Uiso 0.09970 0.80170 0.13840 1.000 0.0650 calc R H19B H Uiso 0.27650 0.55290 0.51630 0.500 0.0560 calc R H29A H Uiso 0.33940 0.78040 0.49110 0.500 0.0530 calc R H51 H Uiso 0.09600 0.92330 0.43800 0.200(5) 0.1070 . R H52A H Uiso 0.01960 1.06330 0.42380 0.401(11) 0.1280 . R H52B H Uiso -0.01710 0.91050 0.44130 0.401(11) 0.1280 . R H52C H Uiso 0.05440 0.93240 0.47220 0.200(5) 0.1280 . R 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 0.0494(4) 0.0562(4) 0.0311(4) 0.0000 0.0000 -0.0034(3) O41 0.0644(16) 0.0512(14) 0.0755(17) -0.0132(12) -0.0174(13) 0.0093(12) O42 0.127(3) 0.100(2) 0.0728(19) -0.0396(17) -0.0544(19) 0.059(2) N11 0.0474(15) 0.0571(16) 0.0484(15) -0.0035(13) -0.0027(13) -0.0016(13) N13 0.093(3) 0.083(2) 0.0349(15) -0.0069(15) 0.0088(15) -0.041(2) N30 0.084(3) 0.047(2) 0.030(2) 0.0000 0.0000 -0.013(2) C12 0.0523(19) 0.069(2) 0.0446(18) -0.0065(17) 0.0017(15) -0.0083(17) C14 0.093(3) 0.082(3) 0.0364(18) -0.0076(17) 0.0102(18) -0.041(2) C15 0.0472(18) 0.066(2) 0.0468(18) 0.0015(16) 0.0009(15) -0.0051(16) C16 0.062(2) 0.066(2) 0.053(2) 0.0063(17) 0.0039(17) -0.0048(18) C17 0.068(2) 0.072(2) 0.0451(19) -0.0123(17) 0.0015(17) -0.0014(19) C18 0.111(4) 0.074(3) 0.050(2) -0.0115(19) -0.012(2) 0.023(3) C19 0.061(5) 0.042(4) 0.036(3) 0.006(3) -0.002(3) 0.007(3) C29 0.043(3) 0.054(4) 0.034(3) 0.001(3) -0.004(3) 0.008(3) C31 0.037(3) 0.046(3) 0.035(3) 0.000(2) 0.004(2) 0.008(3) C32 0.038(3) 0.049(3) 0.038(3) -0.004(3) 0.000(2) 0.000(3) C33 0.053(5) 0.096(10) 0.066(5) 0.000(6) 0.003(4) 0.041(5) C41 0.0424(16) 0.0497(17) 0.0337(15) 0.0093(13) 0.0016(12) -0.0067(14) C42 0.058(2) 0.0427(17) 0.0421(17) 0.0075(14) -0.0048(15) 0.0009(15) C45 0.057(2) 0.064(2) 0.0454(18) 0.0004(16) -0.0032(16) 0.0058(17) C46 0.056(2) 0.092(3) 0.058(2) 0.001(2) -0.0031(18) 0.022(2) C47 0.044(2) 0.114(3) 0.054(2) 0.008(2) -0.0075(17) 0.006(2) C48 0.061(2) 0.094(3) 0.047(2) -0.006(2) -0.0120(17) -0.013(2) C49 0.059(2) 0.056(2) 0.0472(18) 0.0012(15) 0.0035(16) -0.0032(17) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O41 2.083(3) . . yes Mn1 N13 2.191(4) . . yes Mn1 N30 2.397(3) . . yes O41 C42 1.251(4) . . yes O42 C42 1.243(4) . . yes O51 C52 1.54(4) . . yes O51 H52C 0.5710 . . no O51 H51 0.8186 . . no N11 C15 1.380(4) . . yes N11 C12 1.333(4) . . yes N13 C12 1.322(5) . . yes N13 C14 1.388(4) . . yes N30 C31 1.673(6) . . yes N30 C29 1.365(7) . . yes N30 C19 1.449(7) . . yes N11 H11 0.8806 . . no C12 C17 1.504(5) . . no C14 C29 1.598(8) . 2_565 no C14 C19 1.525(8) . . no C14 C15 1.344(6) . . no C15 C16 1.491(5) . . no C17 C18 1.518(6) . . no C31 C32 1.526(9) . . no C32 C33 1.622(19) . . no C41 C45 1.381(5) . . no C41 C49 1.384(4) . . no C41 C42 1.505(5) . . no C45 C46 1.379(5) . . no C46 C47 1.369(6) . . no C47 C48 1.373(6) . . no C48 C49 1.394(5) . . no C52 C52 1.40(2) . 5_576 no C16 H16B 0.9787 . . no C16 H16A 0.9806 . . no C16 H16C 0.9792 . . no C17 H17B 0.9907 . . no C17 H17A 0.9894 . . no C18 H18A 0.9799 . . no C18 H18B 0.9793 . . no C18 H18C 0.9799 . . no C19 H19A 0.9895 . . no C19 H19B 0.9898 . . no C29 H29A 0.9896 . . no C29 H29B 0.9902 . . no C31 H31B 0.9908 . . no C31 H31A 0.9899 . . no C32 H32A 0.9900 . . no C32 H32B 0.9910 . . no C33 H33A 0.9803 . . no C33 H33C 0.9807 . . no C33 H33B 0.9818 . . no C45 H45 0.9498 . . no C46 H46 0.9498 . . no C47 H47 0.9501 . . no C48 H48 0.9492 . . no C49 H49 0.9508 . . no C52 H52A 0.9801 . . no C52 H52B 0.9796 . . no C52 H52C 0.9816 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O41 Mn1 N13 98.91(12) . . . yes O41 Mn1 N30 127.47(8) . . . yes O41 Mn1 O41 105.06(11) . . 2_565 yes O41 Mn1 N13 100.39(12) . . 2_565 yes N13 Mn1 N30 74.01(8) . . . yes O41 Mn1 N13 100.39(12) 2_565 . . yes N13 Mn1 N13 148.01(11) . . 2_565 yes O41 Mn1 N30 127.47(8) 2_565 . . yes N13 Mn1 N30 74.01(8) 2_565 . . yes O41 Mn1 N13 98.91(12) 2_565 . 2_565 yes Mn1 O41 C42 121.3(2) . . . yes H51 O51 H52C 96.14 . . . no C12 N11 C15 108.5(3) . . . yes Mn1 N13 C14 117.0(3) . . . yes C12 N13 C14 105.8(3) . . . yes Mn1 N13 C12 135.9(2) . . . yes Mn1 N30 C29 109.3(3) . . . yes Mn1 N30 C31 102.5(2) . . . yes Mn1 N30 C19 113.6(3) . . . yes Mn1 N30 C29 109.3(3) . . 2_565 yes Mn1 N30 C31 102.5(2) . . 2_565 yes C19 N30 C29 121.5(5) . . . yes C19 N30 C31 103.0(4) . . . yes C19 N30 C19 132.8(4) . . 2_565 yes C19 N30 C29 38.1(4) . . 2_565 yes Mn1 N30 C19 113.6(3) . . 2_565 yes C29 N30 C31 104.4(4) . . . yes C19 N30 C29 38.1(4) 2_565 . . yes C29 N30 C29 141.4(5) . . 2_565 yes C29 N30 C31 66.9(4) . . 2_565 yes C19 N30 C31 66.5(4) 2_565 . . yes C29 N30 C31 66.9(4) 2_565 . . yes C31 N30 C31 155.0(3) . . 2_565 yes C19 N30 C29 121.5(5) 2_565 . 2_565 yes C19 N30 C31 103.0(4) 2_565 . 2_565 yes C29 N30 C31 104.4(4) 2_565 . 2_565 yes C19 N30 C31 66.5(4) . . 2_565 yes C15 N11 H11 125.71 . . . no C12 N11 H11 125.75 . . . no N11 C12 C17 124.2(3) . . . yes N11 C12 N13 110.5(3) . . . yes N13 C12 C17 125.3(3) . . . yes N13 C14 C15 109.7(3) . . . yes N13 C14 C19 121.2(4) . . . yes C19 C14 C29 34.2(4) . . 2_565 no C15 C14 C19 124.7(4) . . . no C15 C14 C29 134.9(4) . . 2_565 no N13 C14 C29 112.9(4) . . 2_565 yes N11 C15 C14 105.4(3) . . . yes N11 C15 C16 122.7(3) . . . yes C14 C15 C16 131.9(3) . . . no C12 C17 C18 111.6(3) . . . no N30 C19 C14 108.2(5) . . . yes N30 C29 C14 108.6(5) . . 2_565 yes N30 C31 C32 116.5(4) . . . yes C31 C32 C33 107.5(8) . . . no C42 C41 C45 120.3(3) . . . no C42 C41 C49 121.0(3) . . . no C45 C41 C49 118.7(3) . . . no O41 C42 O42 123.6(4) . . . yes O41 C42 C41 117.2(3) . . . yes O42 C42 C41 119.2(3) . . . yes C41 C45 C46 120.6(3) . . . no C45 C46 C47 120.6(4) . . . no C46 C47 C48 119.7(4) . . . no C47 C48 C49 119.9(3) . . . no C41 C49 C48 120.4(3) . . . no C15 C16 H16B 109.43 . . . no C15 C16 H16C 109.48 . . . no H16A C16 H16B 109.47 . . . no H16A C16 H16C 109.51 . . . no H16B C16 H16C 109.52 . . . no C15 C16 H16A 109.42 . . . no C12 C17 H17A 109.32 . . . no C18 C17 H17A 109.32 . . . no C18 C17 H17B 109.28 . . . no H17A C17 H17B 107.99 . . . no C12 C17 H17B 109.29 . . . no C17 C18 H18A 109.49 . . . no C17 C18 H18C 109.43 . . . no H18A C18 H18B 109.41 . . . no C17 C18 H18B 109.57 . . . no H18B C18 H18C 109.48 . . . no H18A C18 H18C 109.45 . . . no N30 C19 H19A 110.06 . . . no N30 C19 H19B 109.97 . . . no C14 C19 H19B 110.01 . . . no H19A C19 H19B 108.42 . . . no C14 C19 H19A 110.13 . . . no N30 C29 H29B 109.94 . . . no H29A C29 H29B 108.39 . . . no C14 C29 H29A 110.01 2_565 . . no C14 C29 H29B 110.01 2_565 . . no N30 C29 H29A 109.90 . . . no N30 C31 H31A 108.25 . . . no C32 C31 H31A 108.08 . . . no C32 C31 H31B 108.16 . . . no N30 C31 H31B 108.19 . . . no H31A C31 H31B 107.33 . . . no C31 C32 H32B 110.23 . . . no C33 C32 H32A 110.23 . . . no C31 C32 H32A 110.21 . . . no H32A C32 H32B 108.53 . . . no C33 C32 H32B 110.15 . . . no C32 C33 H33A 109.66 . . . no C32 C33 H33C 109.58 . . . no H33A C33 H33B 109.34 . . . no H33A C33 H33C 109.46 . . . no H33B C33 H33C 109.22 . . . no C32 C33 H33B 109.57 . . . no C46 C45 H45 119.71 . . . no C41 C45 H45 119.65 . . . no C45 C46 H46 119.61 . . . no C47 C46 H46 119.77 . . . no C48 C47 H47 120.09 . . . no C46 C47 H47 120.22 . . . no C47 C48 H48 119.97 . . . no C49 C48 H48 120.08 . . . no C41 C49 H49 119.77 . . . no C48 C49 H49 119.81 . . . no H52A C52 H52B 109.40 . . . no C52 C52 H52A 117.82 5_576 . . no C52 C52 H52B 101.49 5_576 . . no 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 N13 Mn1 O41 C42 104.8(3) . . . . no N30 Mn1 O41 C42 28.2(3) . . . . no O41 Mn1 O41 C42 -151.8(3) 2_565 . . . no N13 Mn1 O41 C42 -49.6(3) 2_565 . . . no O41 Mn1 N13 C12 67.4(4) . . . . no O41 Mn1 N13 C14 -128.1(3) . . . . no N30 Mn1 N13 C12 -166.1(4) . . . . no N30 Mn1 N13 C14 -1.5(3) . . . . no O41 Mn1 N13 C12 -39.9(4) 2_565 . . . no O41 Mn1 N13 C14 124.7(3) 2_565 . . . no N13 Mn1 N13 C12 -166.1(3) 2_565 . . . no N13 Mn1 N13 C14 -1.5(5) 2_565 . . . no O41 Mn1 N30 C19 104.9(4) . . . . no O41 Mn1 N30 C29 -115.9(3) . . . . no O41 Mn1 N30 C31 -5.5(2) . . . . no O41 Mn1 N30 C19 -75.1(4) . . . 2_565 no O41 Mn1 N30 C29 64.1(3) . . . 2_565 no O41 Mn1 N30 C31 174.5(2) . . . 2_565 no N13 Mn1 N30 C19 15.8(4) . . . . no N13 Mn1 N30 C29 155.0(3) . . . . no N13 Mn1 N30 C31 -94.6(2) . . . . no N13 Mn1 N30 C19 -164.2(4) . . . 2_565 no N13 Mn1 N30 C29 -25.0(3) . . . 2_565 no N13 Mn1 N30 C31 85.4(2) . . . 2_565 no O41 Mn1 N30 C19 -75.1(4) 2_565 . . . no O41 Mn1 N30 C29 64.1(3) 2_565 . . . no O41 Mn1 N30 C31 174.5(2) 2_565 . . . no N13 Mn1 N30 C19 -164.2(4) 2_565 . . . no N13 Mn1 N30 C29 -25.0(3) 2_565 . . . no N13 Mn1 N30 C31 85.4(2) 2_565 . . . no Mn1 O41 C42 O42 11.2(5) . . . . no Mn1 O41 C42 C41 -168.7(2) . . . . no C15 N11 C12 N13 -0.3(4) . . . . no C15 N11 C12 C17 -179.4(3) . . . . no C12 N11 C15 C14 -0.9(4) . . . . no C12 N11 C15 C16 179.7(3) . . . . no Mn1 N13 C12 N11 167.0(3) . . . . no Mn1 N13 C12 C17 -13.9(6) . . . . no C14 N13 C12 N11 1.3(4) . . . . no C14 N13 C12 C17 -179.6(4) . . . . no Mn1 N13 C14 C15 -170.8(3) . . . . no Mn1 N13 C14 C19 -13.2(6) . . . . no Mn1 N13 C14 C29 24.3(5) . . . 2_565 no C12 N13 C14 C15 -1.9(5) . . . . no C12 N13 C14 C19 155.8(5) . . . . no C12 N13 C14 C29 -166.8(4) . . . 2_565 no Mn1 N30 C19 C14 -25.2(6) . . . . no C29 N30 C19 C14 -158.8(5) . . . . no C31 N30 C19 C14 84.9(5) . . . . no C19 N30 C19 C14 154.8(5) 2_565 . . . no C29 N30 C19 C14 66.4(7) 2_565 . . . no C31 N30 C19 C14 -119.1(5) 2_565 . . . no Mn1 N30 C29 C14 42.8(4) . . . 2_565 no C19 N30 C29 C14 178.2(4) . . . 2_565 no C31 N30 C29 C14 -66.3(5) . . . 2_565 no Mn1 N30 C31 C32 60.5(4) . . . . no C19 N30 C31 C32 -57.7(5) . . . . no C29 N30 C31 C32 174.5(5) . . . . no C19 N30 C31 C32 171.0(6) 2_565 . . . no C29 N30 C31 C32 -45.3(5) 2_565 . . . no C31 N30 C31 C32 -119.5(7) 2_565 . . . no Mn1 N30 C29 C14 42.8(5) . . 2_565 . no C19 N30 C29 C14 -61.2(6) . . 2_565 . no C29 N30 C29 C14 -137.2(6) . . 2_565 . no C31 N30 C29 C14 138.6(5) . . 2_565 . no N13 C12 C17 C18 -75.2(5) . . . . no N11 C12 C17 C18 103.8(4) . . . . no C19 C14 C15 N11 -155.0(5) . . . . no C19 C14 C15 C16 24.4(7) . . . . no C29 C14 C15 N11 161.9(5) 2_565 . . . no C29 C14 C15 C16 -18.8(8) 2_565 . . . no N13 C14 C19 N30 26.2(7) . . . . no C15 C14 C19 N30 -179.7(4) . . . . no C29 C14 C19 N30 -59.1(6) 2_565 . . . no N13 C14 C29 N30 -46.4(6) . . 2_565 . no N13 C14 C15 N11 1.7(4) . . . . no N13 C14 C15 C16 -179.0(4) . . . . no C19 C14 C29 N30 65.9(6) . . 2_565 . no C15 C14 C29 N30 153.8(5) . . 2_565 . no N30 C31 C32 C33 -170.7(8) . . . . no C45 C41 C42 O41 -175.5(3) . . . . no C49 C41 C42 O41 5.2(5) . . . . no C49 C41 C42 O42 -174.6(3) . . . . no C45 C41 C42 O42 4.6(5) . . . . no C42 C41 C49 C48 177.8(3) . . . . no C45 C41 C49 C48 -1.4(5) . . . . no C42 C41 C45 C46 -179.1(3) . . . . no C49 C41 C45 C46 0.1(5) . . . . no C41 C45 C46 C47 1.2(6) . . . . no C45 C46 C47 C48 -1.2(6) . . . . no C46 C47 C48 C49 -0.1(6) . . . . no C47 C48 C49 C41 1.4(6) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Mn1 H17B 3.4574 . . no Mn1 H32B 2.9314 . . no Mn1 H17B 3.4574 . 2_565 no Mn1 H32B 2.9314 . 2_565 no O42 C12 3.404(5) . 2_565 no O42 C31 3.120(6) . . no O42 C32 3.063(7) . . no O42 N11 2.806(4) . 1_565 no O42 N13 3.087(5) . 2_565 no O42 C33 3.159(19) . . no O42 O51 3.16(3) . . no O51 O42 3.16(3) . . no O51 C29 3.37(4) . 2_565 no O51 C31 2.37(3) . . no O41 H32B 2.8779 . . no O41 H49 2.4975 . . no O41 H18B 2.6457 . . no O42 H45 2.5163 . . no O42 H11 1.9551 . 1_565 no O42 H31B 2.4775 . . no O42 H51 2.3367 . . no O42 H32B 2.6440 . . no O42 H33B 2.4890 . . no O51 H31A 2.5982 . . no O51 H31B 2.5026 . . no O51 H32A 1.9316 . . no O51 H32B 1.9788 . . no O51 H29A 2.3867 . 2_565 no N11 O42 2.806(4) . 1_545 no N13 C32 3.219(7) . . no N13 O42 3.087(5) . 2_565 no N13 H31B 2.8779 . 2_565 no N13 H32B 2.6491 . . no C12 O42 3.404(5) . 2_565 no C14 C32 2.925(8) . . no C18 C46 3.568(6) . 4_545 no C31 O42 3.120(6) . . no C31 O51 2.37(3) . . no C32 O42 3.063(7) . . no C32 N13 3.219(7) . . no C32 C42 3.488(7) . . no C32 C52 2.881(17) . . no C32 C47 3.432(8) . 4_545 no C32 C14 2.925(8) . . no C33 O42 3.159(19) . . no C42 C32 3.488(7) . . no C46 C18 3.568(6) . 4_555 no C47 C32 3.432(8) . 4_555 no C52 C33 2.22(2) . 5_576 no C52 C32 2.881(17) . . no C14 H32A 2.5545 . . no C14 H31B 2.4108 . 2_565 no C14 H32B 2.7838 . . no C16 H16C 3.0066 . 2_555 no C16 H18A 2.9143 . 8_555 no C19 H32A 2.7697 . . no C31 H52C 2.8661 . . no C31 H51 2.1705 . . no C32 H19A 2.8875 . . no C32 H47 2.6485 . 4_545 no C32 H49 3.0989 . 8_565 no C32 H52C 1.9441 . . no C33 H52A 1.8915 . . no C33 H48 3.0374 . 8_565 no C33 H16A 3.0768 . 1_565 no C33 H52B 1.8814 . . no C41 H46 3.0454 . 4_545 no C42 H32B 2.7486 . . no C42 H51 2.9958 . . no C42 H11 3.0340 . 1_565 no C45 H18C 3.0805 . 1_565 no C46 H18C 2.9853 . 4_555 no C47 H32A 3.0576 . 4_555 no C47 H32B 3.0740 . 4_555 no C48 H32A 2.8869 . 8_564 no C49 H46 3.0972 . 4_545 no C49 H32A 2.8886 . 8_564 no C52 H33B 1.4324 . . no C52 H33C 1.6456 . . no C52 H33C 1.8233 . 5_576 no C52 H33A 2.0389 . 5_576 no C52 H33B 2.4874 . 5_576 no H11 O42 1.9551 . 1_545 no H11 H17A 2.5187 . . no H11 C42 3.0340 . 1_545 no H11 H16A 2.4758 . . no H11 H45 2.5886 . 1_545 no H16A H18A 2.4309 . 8_555 no H16A C33 3.0768 . 1_545 no H16A H11 2.4758 . . no H16A H31B 2.4609 . 1_545 no H16A H33B 2.4978 . 1_545 no H16C C16 3.0066 . 2_555 no H16C H16C 2.1568 . 2_555 no H17A H11 2.5187 . . no H18A C16 2.9143 . 8_554 no H18A H16A 2.4309 . 8_554 no H18A H31A 2.5233 . 8_564 no H18A H33C 2.3986 . 8_564 no H18B O41 2.6457 . . no H18B H49 2.3963 . . no H18C C45 3.0805 . 1_545 no H18C C46 2.9853 . 4_545 no H19A C32 2.8875 . . no H19A H31A 2.2528 . . no H19A H32A 2.4812 . . no H19B H29A 2.4677 . . no H29A H19B 2.4677 . . no H29B H31A 2.3252 . . no H31A H18A 2.5233 . 8_565 no H31A O51 2.5982 . . no H31A H19A 2.2528 . . no H31A H29B 2.3252 . . no H31A H33C 2.5662 . . no H31B C14 2.4108 . 2_565 no H31B H33B 2.4136 . . no H31B O42 2.4775 . . no H31B H16A 2.4609 . 1_565 no H31B N13 2.8779 . 2_565 no H31B O51 2.5026 . . no H31B H51 2.0634 . . no H32A H19A 2.4812 . . no H32A C19 2.7697 . . no H32A C14 2.5545 . . no H32A O51 1.9316 . . no H32A H51 2.2457 . . no H32A H52C 2.4628 . . no H32A C47 3.0576 . 4_545 no H32A H47 2.1772 . 4_545 no H32A C48 2.8869 . 8_565 no H32A C49 2.8886 . 8_565 no H32A H48 2.4964 . 8_565 no H32A H49 2.4820 . 8_565 no H32B O41 2.8779 . . no H32B O42 2.6440 . . no H32B N13 2.6491 . . no H32B C14 2.7838 . . no H32B C42 2.7486 . . no H32B O51 1.9788 . . no H32B C47 3.0740 . 4_545 no H32B H51 1.6752 . . no H32B H52C 2.4285 . . no H32B H47 2.3824 . 4_545 no H33A H52A 1.7628 . . no H33A H51 1.5415 . . no H33B O42 2.4890 . . no H33B C52 1.4324 . . no H33B H16A 2.4978 . 1_565 no H33B H31B 2.4136 . . no H33B H52A 1.4144 . . no H33B H52B 2.2027 . . no H33C H52A 2.3437 . . no H33C H31A 2.5662 . . no H33C C52 1.6456 . . no H33C H51 1.6976 . . no H33C H52B 2.3171 . . no H33C H18A 2.3986 . 8_565 no H45 O42 2.5163 . . no H45 H11 2.5886 . 1_565 no H46 C41 3.0454 . 4_555 no H46 C49 3.0972 . 4_555 no H47 C32 2.6485 . 4_555 no H47 H32A 2.1772 . 4_555 no H47 H32B 2.3824 . 4_555 no H48 C33 3.0374 . 8_564 no H48 H32A 2.4964 . 8_564 no H49 O41 2.4975 . . no H49 H18B 2.3963 . . no H49 C32 3.0989 . 8_564 no H49 H32A 2.4820 . 8_564 no H51 O42 2.3367 . . no H51 C31 2.1705 . . no H51 C42 2.9958 . . no H51 H31B 2.0634 . . no H51 H32A 2.2457 . . no H51 H32B 1.6752 . . no H51 H33A 1.5415 . . no H51 H33C 1.6976 . . no H51 H29A 2.4415 . 2_565 no H52A C33 1.8915 . . no H52A H33A 1.7628 . . no H52A H33B 1.4144 . . no H52A H33C 2.3437 . . no H52A C33 2.5081 . 5_576 no H52A H33A 2.2894 . 5_576 no H52A H33C 1.9334 . 5_576 no H52B C33 1.8814 . . no H52B H33B 2.2027 . . no H52B H33C 2.3171 . . no H52B C33 2.3653 . 5_576 no H52B H33A 2.5692 . 5_576 no H52B H33B 2.4189 . 5_576 no H52B H33C 1.7686 . 5_576 no H52C C31 2.8661 . . no H52C C32 1.9441 . . no H52C H32A 2.4628 . . no H52C H32B 2.4285 . . no H52C C33 3.0604 . 5_576 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N11 H11 O42 0.8806 1.9551 2.806(4) 162.07 1_545 yes C31 H31B O42 0.9908 2.4775 3.120(6) 122.20 . yes C33 H33B O42 0.9818 2.4890 3.159(19) 125.25 . yes #===END data_2 _database_code_CSD 153639 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H53 Mn N5 O5' _chemical_formula_structural ? _chemical_formula_sum 'C45 H53 Mn N5 O5' _chemical_formula_weight 798.86 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Mn Mn 0.3368 0.7283 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 9.7558(10) _cell_length_b 19.356(3) _cell_length_c 22.421(4) _cell_angle_alpha 90 _cell_angle_beta 92.589(10) _cell_angle_gamma 90 _cell_volume 4229.5(11) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 665 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1692 _exptl_absorpt_coefficient_mu 0.362 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; The crystal is a non-merohedral twin, see _refine_special_details for more details. The twinning did not effect data collection ort reduction. ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoKa' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 55995 _diffrn_reflns_av_R_equivalents 0.0878 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 25.25 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 14934 _reflns_number_gt 12916 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'PLATON (Spek, 2001)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; The crystal is a non-merohedral twin, with reflection overlap in zones h=5n. The operation is a twofold rotation perpendicular to crystal lattice vectors a and b. The crystal is also a racemic twin. The following reflections overlap: H(I), -H(I), H(II), -H(II), where I and II are related by the afore mentioned two-fold axis. The ratio found during refinement was 0.725(11):0.090(11):0.1852(16):0. The last component [belonging to -H(II)] refined to zero and was then removed from the model (and is therefore represented without s.u.). An alternative for describing the twin with a 2-fold rotation is using a mirror perpendicular to lattice vector a. Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.0197P)^2^+2.78P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' _refine_ls_hydrogen_treatment 'mixed' _refine_ls_extinction_method none _refine_ls_abs_structure_details ; See Flack H.D. (1983), Acta Cryst. A39, 876-881 for definition of the x-parameter. The measured crystal is twinned (see refine special details). containing (amongst others) an inversion twin component. This component has been included in the twin description of SHELXL (HKLF 5); therefore the Flack x-parameter refines to zero. ; _refine_ls_abs_structure_Flack 0.00(2) _refine_ls_number_reflns 14934 _refine_ls_number_parameters 1027 _refine_ls_number_restraints 1 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1019 _refine_ls_wR_factor_gt 0.0968 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.692 _refine_diff_density_min -0.752 _refine_diff_density_rms 0.063 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Mn1 Mn Uani 0.57158(5) 0.49077(3) 0.20342(2) 1.000 0.0166(1) . . O1 O Uani 0.7522(3) 0.43511(13) 0.16567(11) 1.000 0.0233(8) . . O41 O Uani 0.4908(2) 0.38829(11) 0.21334(11) 1.000 0.0235(8) . . O42 O Uani 0.6357(3) 0.30824(13) 0.18148(12) 1.000 0.0326(9) . . O61 O Uani 0.6632(2) 0.49395(15) 0.29120(9) 1.000 0.0242(7) . . O62 O Uani 0.8819(2) 0.48547(16) 0.26791(10) 1.000 0.0303(8) . . N11 N Uani 0.7631(3) 0.68220(15) 0.13992(13) 1.000 0.0243(9) . . N13 N Uani 0.6576(3) 0.58776(15) 0.16688(13) 1.000 0.0208(9) . . N21 N Uani 0.1460(3) 0.51815(15) 0.23591(13) 1.000 0.0223(9) . . N23 N Uani 0.3642(3) 0.52586(15) 0.21763(12) 1.000 0.0200(9) . . N30 N Uani 0.4719(3) 0.50683(13) 0.10385(12) 1.000 0.0174(8) . . C12 C Uani 0.7209(4) 0.64458(19) 0.18656(17) 1.000 0.0236(11) . . C14 C Uani 0.6569(3) 0.59063(17) 0.10539(15) 1.000 0.0194(10) . . C15 C Uani 0.7220(4) 0.64902(18) 0.08769(16) 1.000 0.0228(11) . . C16 C Uani 0.7519(5) 0.6767(2) 0.02766(18) 1.000 0.0367(14) . . C17 C Uani 0.7364(4) 0.6673(2) 0.25004(17) 1.000 0.0308(12) . . C18 C Uani 0.5983(5) 0.6748(2) 0.2778(2) 1.000 0.0486(17) . . C19 C Uani 0.5843(4) 0.53470(17) 0.06948(15) 1.000 0.0207(11) . . C22 C Uani 0.2761(4) 0.51105(17) 0.25889(16) 1.000 0.0227(11) . . C24 C Uani 0.2860(3) 0.54231(17) 0.16657(16) 1.000 0.0207(11) . . C25 C Uani 0.1510(4) 0.53707(18) 0.17716(16) 1.000 0.0236(11) . . C26 C Uani 0.0248(4) 0.5480(2) 0.13790(18) 1.000 0.0330(11) . . C27 C Uani 0.3193(3) 0.4875(2) 0.32053(15) 1.000 0.0305(11) . . C28 C Uani 0.2080(5) 0.4713(3) 0.3615(2) 1.000 0.0529(19) . . C29 C Uani 0.3612(3) 0.55847(17) 0.11133(15) 1.000 0.0208(11) . . C31 C Uani 0.4192(4) 0.44024(17) 0.08077(15) 1.000 0.0209(11) . . C32 C Uani 0.3608(5) 0.4392(2) 0.01679(18) 1.000 0.0446(14) . . C33 C Uani 0.2993(5) 0.3697(2) 0.00117(19) 1.000 0.0462(16) . . C43 C Uani 0.5275(4) 0.32667(17) 0.20606(16) 1.000 0.0225(11) . . C44 C Uani 0.4304(4) 0.27142(18) 0.22984(17) 1.000 0.0257(11) . . C45 C Uani 0.4258(4) 0.2747(2) 0.29729(18) 1.000 0.0318(12) . . C46 C Uani 0.5153(5) 0.3146(2) 0.33240(18) 1.000 0.0399(14) . . C47 C Uani 0.5037(6) 0.3195(2) 0.39369(19) 1.000 0.0490(18) . . C48 C Uani 0.4014(6) 0.2856(3) 0.4213(2) 1.000 0.0565(19) . . C49 C Uani 0.3129(5) 0.2443(3) 0.3878(2) 1.000 0.065(2) . . C50 C Uani 0.3248(5) 0.2384(3) 0.3261(2) 1.000 0.0488(17) . . C51 C Uani 0.2895(4) 0.28084(18) 0.19858(17) 1.000 0.0256(11) . . C52 C Uani 0.2018(4) 0.3321(2) 0.21703(19) 1.000 0.0358(14) . . C53 C Uani 0.0757(4) 0.3429(2) 0.1884(2) 1.000 0.0431(14) . . C54 C Uani 0.0335(4) 0.3014(2) 0.1403(2) 1.000 0.0402(14) . . C55 C Uani 0.1190(5) 0.2507(2) 0.1219(2) 1.000 0.0419(16) . . C56 C Uani 0.2459(4) 0.2401(2) 0.15014(18) 1.000 0.0340(12) . . C63 C Uani 0.7893(3) 0.4958(2) 0.30432(14) 1.000 0.0236(11) . . C64 C Uani 0.8368(4) 0.51219(18) 0.36946(16) 1.000 0.0268(12) . . C65 C Uani 0.8708(4) 0.4451(2) 0.40342(17) 1.000 0.0291(12) . . C66 C Uani 0.8838(5) 0.3822(2) 0.3765(2) 1.000 0.0468(16) . . C67 C Uani 0.9252(6) 0.3242(2) 0.4089(2) 1.000 0.0594(18) . . C68 C Uani 0.9518(5) 0.3282(2) 0.4686(2) 1.000 0.0513(19) . . C69 C Uani 0.9346(5) 0.3898(3) 0.4972(2) 1.000 0.0541(19) . . C70 C Uani 0.8946(5) 0.4477(2) 0.46472(19) 1.000 0.0476(17) . . C71 C Uani 0.7412(4) 0.55933(19) 0.40152(16) 1.000 0.0258(11) . . C72 C Uani 0.6121(4) 0.5372(2) 0.41853(17) 1.000 0.0301(12) . . C73 C Uani 0.5268(4) 0.5817(2) 0.44724(17) 1.000 0.0385(16) . . C74 C Uani 0.5671(5) 0.6483(2) 0.46006(19) 1.000 0.0458(16) . . C75 C Uani 0.6956(5) 0.6708(2) 0.4439(2) 1.000 0.0497(18) . . C76 C Uani 0.7801(5) 0.6263(2) 0.41479(19) 1.000 0.0399(16) . . Mn2 Mn Uani 0.04144(5) 0.48469(3) 0.79430(2) 1.000 0.0171(1) . . O101 O Uani 0.2332(3) 0.43632(12) 0.83831(11) 1.000 0.0229(8) . . O141 O Uani -0.0392(2) 0.38089(11) 0.79705(11) 1.000 0.0232(8) . . O142 O Uani 0.1142(2) 0.30956(12) 0.84113(12) 1.000 0.0271(8) . . O161 O Uani 0.1160(2) 0.46924(12) 0.70811(10) 1.000 0.0244(8) . . O162 O Uani 0.3413(2) 0.46459(13) 0.72927(11) 1.000 0.0277(8) . . N111 N Uani 0.2453(3) 0.68194(15) 0.84273(14) 1.000 0.0271(10) . . N113 N Uani 0.1367(3) 0.58501(14) 0.82327(13) 1.000 0.0209(9) . . N121 N Uani -0.3942(3) 0.50968(14) 0.76309(13) 1.000 0.0234(9) . . N123 N Uani -0.1721(3) 0.51781(14) 0.77770(12) 1.000 0.0201(9) . . N130 N Uani -0.0336(3) 0.50989(13) 0.89329(12) 1.000 0.0180(8) . . C112 C Uani 0.1948(4) 0.63956(17) 0.79986(17) 1.000 0.0236(11) . . C114 C Uani 0.1470(3) 0.59424(17) 0.88429(15) 1.000 0.0203(11) . . C115 C Uani 0.2155(4) 0.65420(18) 0.89700(17) 1.000 0.0255(11) . . C116 C Uani 0.2595(5) 0.6882(2) 0.95501(18) 1.000 0.0418(16) . . C117 C Uani 0.1970(4) 0.6544(2) 0.73461(18) 1.000 0.0360(14) . . C118 C Uani 0.0543(6) 0.6731(3) 0.7093(2) 1.000 0.070(2) . . C119 C Uani 0.0861(4) 0.54198(18) 0.92463(16) 1.000 0.0230(11) . . C122 C Uani -0.2716(3) 0.50051(18) 0.73862(15) 1.000 0.0227(11) . . C124 C Uani -0.2357(3) 0.53817(17) 0.82955(16) 1.000 0.0194(10) . . C125 C Uani -0.3728(4) 0.53276(18) 0.82087(16) 1.000 0.0249(11) . . C126 C Uani -0.4876(4) 0.5466(2) 0.86132(18) 1.000 0.0360(14) . . C127 C Uani -0.2541(4) 0.4744(2) 0.67717(16) 1.000 0.0315(14) . . C128 C Uani -0.2184(5) 0.5309(3) 0.6333(2) 1.000 0.0545(17) . . C129 C Uani -0.1475(3) 0.55973(18) 0.88249(16) 1.000 0.0222(11) . . C131 C Uani -0.0796(4) 0.44588(18) 0.92228(15) 1.000 0.0227(11) . . C132 C Uani -0.1171(5) 0.4515(2) 0.98697(17) 1.000 0.0377(14) . . C133 C Uani -0.1778(5) 0.3847(2) 1.00831(19) 1.000 0.0463(17) . . C143 C Uani 0.0006(4) 0.32251(17) 0.81412(15) 1.000 0.0211(11) . . C144 C Uani -0.0979(3) 0.26166(17) 0.80030(15) 1.000 0.0214(11) . . C145 C Uani -0.1053(4) 0.24438(18) 0.73376(16) 1.000 0.0256(11) . . C146 C Uani -0.0309(4) 0.2792(2) 0.69215(17) 1.000 0.0344(12) . . C147 C Uani -0.0413(5) 0.2607(3) 0.6323(2) 1.000 0.0516(17) . . C148 C Uani -0.1272(6) 0.2074(3) 0.6140(2) 1.000 0.0537(19) . . C149 C Uani -0.2027(6) 0.1728(2) 0.6552(2) 1.000 0.0572(19) . . C150 C Uani -0.1920(5) 0.1910(2) 0.7145(2) 1.000 0.0426(16) . . C151 C Uani -0.2378(3) 0.27736(18) 0.82379(16) 1.000 0.0219(11) . . C152 C Uani -0.3274(4) 0.32329(19) 0.79369(18) 1.000 0.0289(12) . . C153 C Uani -0.4543(4) 0.3384(2) 0.8158(2) 1.000 0.0366(14) . . C154 C Uani -0.4949(4) 0.3066(2) 0.8673(2) 1.000 0.0384(16) . . C155 C Uani -0.4084(4) 0.2610(2) 0.89677(19) 1.000 0.0394(16) . . C156 C Uani -0.2802(4) 0.2459(2) 0.87533(18) 1.000 0.0323(12) . . C163 C Uani 0.2385(4) 0.46287(17) 0.69352(16) 1.000 0.0222(11) . . C164 C Uani 0.2589(4) 0.45589(19) 0.62583(16) 1.000 0.0242(11) . . C165 C Uani 0.3843(4) 0.4143(2) 0.60930(17) 1.000 0.0260(12) . . C166 C Uani 0.4220(4) 0.3550(2) 0.64005(19) 1.000 0.0367(14) . . C167 C Uani 0.5335(4) 0.3154(2) 0.62361(19) 1.000 0.0385(16) . . C168 C Uani 0.6081(5) 0.3353(2) 0.57578(19) 1.000 0.0382(16) . . C169 C Uani 0.5715(4) 0.3940(2) 0.54432(18) 1.000 0.0348(14) . . C170 C Uani 0.4599(4) 0.4325(2) 0.56068(17) 1.000 0.0337(14) . . C171 C Uani 0.2556(4) 0.5288(2) 0.60078(16) 1.000 0.0272(12) . . C172 C Uani 0.3602(4) 0.5750(2) 0.61423(18) 1.000 0.0326(12) . . C173 C Uani 0.3560(5) 0.6414(2) 0.59261(19) 1.000 0.0420(16) . . C174 C Uani 0.2488(6) 0.6632(2) 0.5560(2) 1.000 0.0558(19) . . C175 C Uani 0.1450(6) 0.6185(3) 0.5417(2) 1.000 0.065(2) . . C176 C Uani 0.1460(5) 0.5507(3) 0.5644(2) 1.000 0.0499(17) . . H1 H Uiso 0.72480 0.39820 0.17080 1.000 0.0350 . . H2 H Uiso 0.80230 0.44870 0.19280 1.000 0.0350 . . H11 H Uiso 0.80900 0.72130 0.14250 1.000 0.0290 calc R H16A H Uiso 0.69440 0.65290 -0.00290 1.000 0.0560 calc R H16B H Uiso 0.84890 0.66900 0.02000 1.000 0.0560 calc R H16C H Uiso 0.73220 0.72630 0.02630 1.000 0.0560 calc R H17A H Uiso 0.78510 0.71210 0.25210 1.000 0.0370 calc R H17B H Uiso 0.79260 0.63310 0.27310 1.000 0.0370 calc R H18A H Uiso 0.54070 0.70670 0.25390 1.000 0.0730 calc R H18B H Uiso 0.61160 0.69280 0.31850 1.000 0.0730 calc R H18C H Uiso 0.55330 0.62950 0.27910 1.000 0.0730 calc R H19A H Uiso 0.54720 0.55380 0.03110 1.000 0.0250 calc R H19B H Uiso 0.64980 0.49740 0.06070 1.000 0.0250 calc R H21 H Uiso 0.07080 0.51170 0.25550 1.000 0.0270 calc R H26A H Uiso 0.05120 0.56080 0.09770 1.000 0.0490 calc R H26B H Uiso -0.03040 0.58510 0.15440 1.000 0.0490 calc R H26C H Uiso -0.02900 0.50530 0.13590 1.000 0.0490 calc R H27A H Uiso 0.37680 0.44560 0.31690 1.000 0.0360 calc R H27B H Uiso 0.37810 0.52380 0.33940 1.000 0.0360 calc R H28A H Uiso 0.15580 0.51340 0.36920 1.000 0.0790 calc R H28B H Uiso 0.24820 0.45340 0.39930 1.000 0.0790 calc R H28C H Uiso 0.14660 0.43650 0.34310 1.000 0.0790 calc R H29A H Uiso 0.29640 0.55750 0.07600 1.000 0.0250 calc R H29B H Uiso 0.40130 0.60540 0.11460 1.000 0.0250 calc R H31A H Uiso 0.34670 0.42440 0.10700 1.000 0.0250 calc R H31B H Uiso 0.49480 0.40610 0.08420 1.000 0.0250 calc R H32A H Uiso 0.28950 0.47540 0.01160 1.000 0.0540 calc R H32B H Uiso 0.43470 0.44980 -0.01070 1.000 0.0540 calc R H33A H Uiso 0.37110 0.33430 0.00390 1.000 0.0690 calc R H33B H Uiso 0.25880 0.37090 -0.03960 1.000 0.0690 calc R H33C H Uiso 0.22790 0.35860 0.02910 1.000 0.0690 calc R H44 H Uiso 0.46620 0.22500 0.21880 1.000 0.0310 calc R H46 H Uiso 0.58640 0.33930 0.31410 1.000 0.0480 calc R H47 H Uiso 0.56760 0.34670 0.41670 1.000 0.0590 calc R H48 H Uiso 0.39140 0.29050 0.46300 1.000 0.0680 calc R H49 H Uiso 0.24290 0.21960 0.40680 1.000 0.0780 calc R H50 H Uiso 0.26340 0.20920 0.30370 1.000 0.0590 calc R H52 H Uiso 0.22910 0.36040 0.25010 1.000 0.0430 calc R H53 H Uiso 0.01760 0.37860 0.20150 1.000 0.0520 calc R H54 H Uiso -0.05370 0.30840 0.12060 1.000 0.0480 calc R H55 H Uiso 0.09080 0.22220 0.08910 1.000 0.0500 calc R H56 H Uiso 0.30410 0.20470 0.13640 1.000 0.0410 calc R H64 H Uiso 0.92540 0.53790 0.36720 1.000 0.0320 calc R H66 H Uiso 0.86420 0.37820 0.33470 1.000 0.0560 calc R H67 H Uiso 0.93490 0.28130 0.38900 1.000 0.0710 calc R H68 H Uiso 0.98220 0.28860 0.49040 1.000 0.0620 calc R H69 H Uiso 0.95000 0.39280 0.53930 1.000 0.0650 calc R H70 H Uiso 0.88310 0.49030 0.48490 1.000 0.0570 calc R H72 H Uiso 0.58310 0.49120 0.41020 1.000 0.0360 calc R H73 H Uiso 0.43910 0.56620 0.45830 1.000 0.0460 calc R H74 H Uiso 0.50760 0.67870 0.47980 1.000 0.0550 calc R H75 H Uiso 0.72490 0.71660 0.45300 1.000 0.0600 calc R H76 H Uiso 0.86740 0.64220 0.40350 1.000 0.0480 calc R H11A H Uiso 0.20680 0.66890 0.98730 1.000 0.0630 calc R H11B H Uiso 0.24290 0.73800 0.95210 1.000 0.0630 calc R H11C H Uiso 0.35750 0.67980 0.96350 1.000 0.0630 calc R H11D H Uiso 0.23100 0.61330 0.71350 1.000 0.0430 calc R H11E H Uiso 0.26080 0.69320 0.72790 1.000 0.0430 calc R H11F H Uiso -0.01180 0.63850 0.72180 1.000 0.1050 calc R H11G H Uiso 0.05460 0.67420 0.66560 1.000 0.1050 calc R H11H H Uiso 0.02830 0.71860 0.72420 1.000 0.1050 calc R H11I H Uiso 0.15510 0.50620 0.93570 1.000 0.0280 calc R H11J H Uiso 0.05760 0.56470 0.96160 1.000 0.0280 calc R H12A H Uiso -0.44980 0.56230 0.90020 1.000 0.0540 calc R H12B H Uiso -0.54040 0.50410 0.86650 1.000 0.0540 calc R H12C H Uiso -0.54770 0.58250 0.84370 1.000 0.0540 calc R H12D H Uiso -0.34010 0.45160 0.66270 1.000 0.0380 calc R H12E H Uiso -0.18050 0.43920 0.67830 1.000 0.0380 calc R H12F H Uiso -0.29090 0.56600 0.63190 1.000 0.0820 calc R H12G H Uiso -0.21030 0.51070 0.59350 1.000 0.0820 calc R H12H H Uiso -0.13110 0.55230 0.64630 1.000 0.0820 calc R H12I H Uiso -0.10940 0.60630 0.87550 1.000 0.0270 calc R H12J H Uiso -0.20350 0.56210 0.91820 1.000 0.0270 calc R H13A H Uiso -0.00570 0.41100 0.91980 1.000 0.0270 calc R H13B H Uiso -0.16050 0.42800 0.89890 1.000 0.0270 calc R H13C H Uiso -0.03400 0.46290 1.01210 1.000 0.0450 calc R H13D H Uiso -0.18420 0.48940 0.99110 1.000 0.0450 calc R H13E H Uiso -0.26340 0.37500 0.98520 1.000 0.0690 calc R H13F H Uiso -0.19690 0.38880 1.05070 1.000 0.0690 calc R H13G H Uiso -0.11270 0.34690 1.00290 1.000 0.0690 calc R H101 H Uiso 0.20640 0.39780 0.84170 1.000 0.0340 . . H102 H Uiso 0.27340 0.44460 0.80580 1.000 0.0340 . . H111 H Uiso 0.28970 0.72080 0.83710 1.000 0.0320 calc R H121 H Uiso -0.47470 0.50210 0.74500 1.000 0.0280 calc R H144 H Uiso -0.06060 0.22020 0.82220 1.000 0.0260 calc R H146 H Uiso 0.02780 0.31610 0.70460 1.000 0.0410 calc R H147 H Uiso 0.01060 0.28470 0.60400 1.000 0.0620 calc R H148 H Uiso -0.13430 0.19450 0.57310 1.000 0.0640 calc R H149 H Uiso -0.26230 0.13640 0.64250 1.000 0.0690 calc R H150 H Uiso -0.24420 0.16690 0.74260 1.000 0.0510 calc R H152 H Uiso -0.30100 0.34430 0.75770 1.000 0.0350 calc R H153 H Uiso -0.51340 0.37060 0.79570 1.000 0.0440 calc R H154 H Uiso -0.58260 0.31620 0.88210 1.000 0.0460 calc R H155 H Uiso -0.43630 0.23950 0.93230 1.000 0.0470 calc R H156 H Uiso -0.22160 0.21390 0.89610 1.000 0.0390 calc R H164 H Uiso 0.17650 0.43130 0.60820 1.000 0.0290 calc R H166 H Uiso 0.37100 0.34100 0.67300 1.000 0.0440 calc R H167 H Uiso 0.55800 0.27480 0.64540 1.000 0.0460 calc R H168 H Uiso 0.68450 0.30850 0.56460 1.000 0.0460 calc R H169 H Uiso 0.62280 0.40800 0.51140 1.000 0.0420 calc R H170 H Uiso 0.43440 0.47240 0.53810 1.000 0.0400 calc R H172 H Uiso 0.43660 0.56060 0.63890 1.000 0.0390 calc R H173 H Uiso 0.42840 0.67250 0.60320 1.000 0.0510 calc R H174 H Uiso 0.24680 0.70900 0.54070 1.000 0.0670 calc R H175 H Uiso 0.07060 0.63330 0.51610 1.000 0.0780 calc R H176 H Uiso 0.07190 0.52030 0.55480 1.000 0.0600 calc R 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 0.0146(2) 0.0140(2) 0.0211(2) 0.0001(2) -0.0001(2) 0.0005(2) O1 0.0221(14) 0.0199(13) 0.0280(14) -0.0008(11) 0.0022(11) -0.0003(11) O41 0.0212(13) 0.0129(13) 0.0366(15) 0.0009(11) 0.0022(11) -0.0001(10) O42 0.0250(15) 0.0179(13) 0.0557(18) 0.0001(13) 0.0105(13) 0.0057(12) O61 0.0167(12) 0.0331(14) 0.0226(12) -0.0026(12) -0.0029(9) -0.0015(13) O62 0.0188(12) 0.0462(16) 0.0260(12) -0.0030(14) 0.0030(10) -0.0009(14) N11 0.0203(16) 0.0151(15) 0.0376(18) -0.0005(14) 0.0018(14) -0.0037(13) N13 0.0187(15) 0.0178(15) 0.0259(16) 0.0016(13) 0.0021(13) -0.0054(13) N21 0.0116(15) 0.0233(15) 0.0323(17) -0.0036(13) 0.0041(13) 0.0009(12) N23 0.0142(15) 0.0230(16) 0.0230(16) 0.0040(13) 0.0036(12) 0.0013(13) N30 0.0154(14) 0.0123(15) 0.0246(15) 0.0009(11) 0.0029(12) -0.0009(11) C12 0.0179(19) 0.0209(19) 0.032(2) 0.0008(16) 0.0003(16) -0.0019(16) C14 0.0171(18) 0.0177(17) 0.0236(19) 0.0000(15) 0.0031(15) 0.0031(15) C15 0.022(2) 0.0157(18) 0.031(2) -0.0001(15) 0.0048(16) 0.0013(15) C16 0.050(3) 0.024(2) 0.037(2) 0.0057(18) 0.011(2) -0.009(2) C17 0.033(2) 0.025(2) 0.034(2) -0.0057(17) -0.0032(18) -0.0060(17) C18 0.060(3) 0.045(3) 0.041(3) -0.013(2) 0.006(2) 0.007(2) C19 0.024(2) 0.0184(18) 0.0199(18) -0.0037(14) 0.0027(14) 0.0000(15) C22 0.024(2) 0.0164(18) 0.0276(19) -0.0033(14) 0.0007(16) 0.0032(15) C24 0.0185(19) 0.0127(17) 0.031(2) 0.0000(15) 0.0006(15) -0.0008(15) C25 0.020(2) 0.0215(19) 0.029(2) -0.0049(16) -0.0017(15) 0.0016(16) C26 0.0167(19) 0.040(2) 0.042(2) 0.0022(19) -0.0036(17) 0.0044(18) C27 0.0263(19) 0.036(2) 0.0292(19) 0.005(2) 0.0013(15) 0.004(2) C28 0.042(3) 0.068(4) 0.049(3) 0.020(2) 0.007(2) -0.004(2) C29 0.0214(19) 0.0157(17) 0.0249(19) 0.0027(15) -0.0044(15) 0.0033(15) C31 0.0207(19) 0.0160(17) 0.0259(19) -0.0017(15) 0.0006(16) -0.0052(15) C32 0.063(3) 0.038(2) 0.031(2) -0.002(2) -0.017(2) -0.007(2) C33 0.056(3) 0.047(3) 0.035(2) -0.010(2) -0.004(2) -0.017(2) C43 0.023(2) 0.0147(18) 0.029(2) 0.0030(15) -0.0088(16) 0.0003(15) C44 0.025(2) 0.0138(18) 0.038(2) 0.0015(16) -0.0003(17) -0.0019(15) C45 0.027(2) 0.026(2) 0.042(2) 0.0118(18) -0.0024(18) 0.0045(18) C46 0.058(3) 0.026(2) 0.035(2) 0.0088(18) -0.005(2) -0.005(2) C47 0.081(4) 0.029(2) 0.036(3) 0.002(2) -0.008(2) 0.001(2) C48 0.069(4) 0.057(3) 0.044(3) 0.013(3) 0.009(3) 0.019(3) C49 0.043(3) 0.096(5) 0.058(3) 0.035(3) 0.010(3) -0.002(3) C50 0.036(3) 0.064(3) 0.046(3) 0.020(2) -0.003(2) -0.019(2) C51 0.026(2) 0.0126(17) 0.038(2) 0.0031(16) -0.0004(17) -0.0020(16) C52 0.028(2) 0.032(2) 0.046(3) -0.0084(19) -0.0128(19) 0.0012(19) C53 0.026(2) 0.031(2) 0.071(3) -0.005(2) -0.012(2) 0.0057(19) C54 0.027(2) 0.035(2) 0.057(3) 0.007(2) -0.016(2) -0.008(2) C55 0.044(3) 0.035(2) 0.045(3) -0.002(2) -0.016(2) -0.011(2) C56 0.034(2) 0.024(2) 0.044(2) -0.0047(18) 0.001(2) -0.0042(18) C63 0.0238(19) 0.0230(19) 0.0237(17) 0.0028(17) -0.0010(15) -0.0050(17) C64 0.025(2) 0.026(2) 0.029(2) 0.0024(16) -0.0018(16) -0.0039(16) C65 0.025(2) 0.031(2) 0.031(2) -0.0056(17) -0.0027(17) -0.0014(18) C66 0.070(3) 0.037(3) 0.033(2) 0.000(2) -0.003(2) -0.007(2) C67 0.101(4) 0.029(2) 0.048(3) 0.001(2) 0.001(3) 0.004(3) C68 0.075(4) 0.032(3) 0.046(3) 0.012(2) -0.007(3) 0.003(2) C69 0.072(4) 0.051(3) 0.038(3) 0.006(2) -0.012(3) 0.004(3) C70 0.065(3) 0.036(3) 0.040(3) -0.001(2) -0.017(2) 0.002(2) C71 0.029(2) 0.030(2) 0.0179(18) -0.0006(16) -0.0049(15) 0.0009(17) C72 0.031(2) 0.028(2) 0.031(2) 0.0007(17) -0.0006(17) -0.0008(18) C73 0.042(3) 0.047(3) 0.027(2) 0.0063(19) 0.0069(19) 0.004(2) C74 0.063(3) 0.041(3) 0.034(2) -0.008(2) 0.009(2) 0.010(2) C75 0.073(4) 0.030(2) 0.047(3) -0.010(2) 0.014(3) -0.007(2) C76 0.045(3) 0.039(3) 0.036(2) -0.008(2) 0.004(2) -0.007(2) Mn2 0.0140(2) 0.0138(2) 0.0232(3) 0.0007(2) -0.0013(2) -0.0004(2) O101 0.0204(14) 0.0160(12) 0.0323(14) 0.0037(11) -0.0001(11) -0.0005(11) O141 0.0232(13) 0.0095(12) 0.0366(15) 0.0045(11) -0.0023(11) -0.0005(10) O142 0.0211(14) 0.0164(13) 0.0434(16) 0.0017(11) -0.0041(12) 0.0033(11) O161 0.0151(13) 0.0323(16) 0.0257(13) 0.0000(11) 0.0005(10) 0.0002(11) O162 0.0158(13) 0.0401(17) 0.0272(13) -0.0004(11) -0.0006(11) -0.0055(11) N111 0.0202(17) 0.0151(15) 0.046(2) -0.0029(14) 0.0009(14) -0.0032(13) N113 0.0185(15) 0.0146(14) 0.0296(17) 0.0014(13) -0.0004(13) -0.0014(13) N121 0.0129(15) 0.0266(17) 0.0301(16) 0.0030(13) -0.0066(12) -0.0001(12) N123 0.0109(14) 0.0219(15) 0.0272(16) -0.0029(13) -0.0038(12) 0.0033(12) N130 0.0161(14) 0.0169(15) 0.0207(15) -0.0004(11) -0.0031(12) -0.0021(11) C112 0.0197(19) 0.0131(18) 0.038(2) 0.0006(16) 0.0004(16) 0.0025(15) C114 0.0167(18) 0.0193(18) 0.0247(19) -0.0025(15) -0.0029(15) 0.0015(15) C115 0.020(2) 0.0203(19) 0.036(2) -0.0038(16) -0.0021(16) 0.0006(16) C116 0.050(3) 0.032(2) 0.042(3) -0.011(2) -0.012(2) -0.007(2) C117 0.046(3) 0.024(2) 0.039(2) 0.0011(18) 0.014(2) -0.0080(19) C118 0.081(4) 0.085(4) 0.042(3) 0.021(3) -0.010(3) -0.006(3) C119 0.0208(19) 0.0199(18) 0.028(2) -0.0011(15) -0.0038(15) 0.0010(15) C122 0.0202(18) 0.018(2) 0.0293(19) -0.0002(15) -0.0050(14) 0.0007(15) C124 0.0185(19) 0.0117(16) 0.0277(19) -0.0003(14) -0.0016(15) 0.0017(14) C125 0.021(2) 0.0226(19) 0.031(2) 0.0019(16) -0.0013(16) 0.0007(16) C126 0.015(2) 0.051(3) 0.042(2) -0.006(2) 0.0014(17) 0.0003(19) C127 0.031(2) 0.034(3) 0.029(2) -0.0053(17) -0.0052(16) 0.0023(18) C128 0.061(3) 0.070(3) 0.033(3) -0.003(2) 0.008(2) -0.022(3) C129 0.0193(19) 0.0194(18) 0.028(2) -0.0037(15) 0.0020(15) 0.0030(15) C131 0.024(2) 0.0169(18) 0.027(2) 0.0040(15) 0.0003(16) 0.0005(15) C132 0.046(3) 0.037(2) 0.031(2) 0.0005(19) 0.011(2) -0.003(2) C133 0.069(3) 0.035(3) 0.036(3) 0.012(2) 0.015(2) -0.006(2) C143 0.020(2) 0.0179(19) 0.0263(19) -0.0037(15) 0.0094(15) 0.0038(15) C144 0.0209(19) 0.0129(17) 0.030(2) 0.0018(15) -0.0032(15) 0.0031(15) C145 0.027(2) 0.0198(19) 0.030(2) -0.0029(16) -0.0002(16) 0.0082(16) C146 0.041(2) 0.033(2) 0.029(2) -0.0032(18) -0.0010(19) 0.012(2) C147 0.062(3) 0.057(3) 0.036(3) 0.001(2) 0.004(2) 0.029(3) C148 0.079(4) 0.051(3) 0.030(3) -0.016(2) -0.009(3) 0.032(3) C149 0.068(4) 0.037(3) 0.064(3) -0.027(3) -0.025(3) 0.013(3) C150 0.057(3) 0.022(2) 0.048(3) -0.0106(19) -0.006(2) -0.001(2) C151 0.0171(19) 0.0173(18) 0.031(2) -0.0025(15) -0.0022(15) -0.0031(15) C152 0.024(2) 0.022(2) 0.041(2) 0.0097(18) 0.0036(17) 0.0044(16) C153 0.025(2) 0.032(2) 0.053(3) 0.006(2) 0.003(2) 0.0063(18) C154 0.025(2) 0.041(3) 0.050(3) -0.001(2) 0.0099(19) 0.001(2) C155 0.034(2) 0.042(3) 0.043(3) 0.009(2) 0.009(2) -0.004(2) C156 0.030(2) 0.028(2) 0.039(2) 0.0101(18) 0.0016(19) 0.0000(18) C163 0.024(2) 0.0155(17) 0.027(2) 0.0026(14) -0.0011(16) 0.0006(15) C164 0.0197(19) 0.0255(19) 0.027(2) -0.0008(16) -0.0038(16) -0.0009(16) C165 0.025(2) 0.026(2) 0.027(2) -0.0006(16) 0.0001(17) -0.0046(17) C166 0.040(3) 0.030(2) 0.041(2) 0.0032(19) 0.011(2) -0.0015(19) C167 0.043(3) 0.029(2) 0.044(3) 0.0089(19) 0.009(2) 0.006(2) C168 0.042(3) 0.030(2) 0.043(3) -0.0087(19) 0.006(2) 0.007(2) C169 0.040(3) 0.037(2) 0.028(2) -0.0029(18) 0.0091(18) 0.001(2) C170 0.042(3) 0.034(2) 0.025(2) 0.0011(18) -0.0009(18) 0.0018(19) C171 0.028(2) 0.030(2) 0.024(2) 0.0042(17) 0.0053(17) 0.0056(18) C172 0.039(2) 0.029(2) 0.030(2) -0.0005(18) 0.0023(18) -0.0006(19) C173 0.058(3) 0.030(2) 0.040(3) -0.002(2) 0.023(2) -0.005(2) C174 0.066(4) 0.036(3) 0.067(3) 0.021(3) 0.020(3) 0.011(3) C175 0.048(3) 0.075(4) 0.070(4) 0.039(3) -0.006(3) 0.015(3) C176 0.038(3) 0.054(3) 0.057(3) 0.020(2) -0.007(2) 0.000(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 2.262(3) . . yes Mn1 O41 2.150(2) . . yes Mn1 O61 2.125(2) . . yes Mn1 N13 2.228(3) . . yes Mn1 N23 2.171(3) . . yes Mn1 N30 2.415(3) . . yes Mn2 O161 2.117(2) . . yes Mn2 O101 2.277(3) . . yes Mn2 O141 2.160(2) . . yes Mn2 N130 2.418(3) . . yes Mn2 N113 2.236(3) . . yes Mn2 N123 2.195(3) . . yes O41 C43 1.258(4) . . yes O42 C43 1.264(5) . . yes O61 C63 1.252(4) . . yes O62 C63 1.261(4) . . yes O1 H2 0.8070 . . no O1 H1 0.7732 . . no O141 C143 1.249(4) . . yes O142 C143 1.264(4) . . yes O161 C163 1.259(4) . . yes O162 C163 1.256(4) . . yes O101 H102 0.8583 . . no O101 H101 0.7949 . . no N11 C12 1.354(5) . . yes N11 C15 1.379(5) . . yes N13 C12 1.327(5) . . yes N13 C14 1.379(4) . . yes N21 C25 1.370(5) . . yes N21 C22 1.355(5) . . yes N23 C24 1.384(4) . . yes N23 C22 1.322(5) . . yes N30 C29 1.487(4) . . yes N30 C31 1.473(4) . . yes N30 C19 1.471(5) . . yes N11 H11 0.8799 . . no N21 H21 0.8808 . . no N111 C115 1.373(5) . . yes N111 C112 1.340(5) . . yes N113 C112 1.319(4) . . yes N113 C114 1.379(4) . . yes N121 C122 1.350(4) . . yes N121 C125 1.377(5) . . yes N123 C124 1.399(4) . . yes N123 C122 1.321(4) . . yes N130 C129 1.483(4) . . yes N130 C131 1.478(4) . . yes N130 C119 1.473(5) . . yes N111 H111 0.8799 . . no N121 H121 0.8798 . . no C12 C17 1.491(5) . . no C14 C19 1.507(5) . . no C14 C15 1.364(5) . . no C15 C16 1.490(5) . . no C17 C18 1.516(6) . . no C22 C27 1.498(5) . . no C24 C29 1.501(5) . . no C24 C25 1.353(5) . . no C25 C26 1.496(5) . . no C27 C28 1.487(6) . . no C31 C32 1.520(5) . . no C32 C33 1.508(6) . . no C43 C44 1.540(5) . . no C44 C45 1.516(6) . . no C44 C51 1.525(5) . . no C45 C46 1.384(6) . . no C45 C50 1.393(6) . . no C46 C47 1.387(6) . . no C47 C48 1.366(8) . . no C48 C49 1.375(7) . . no C49 C50 1.398(6) . . no C51 C52 1.385(5) . . no C51 C56 1.393(5) . . no C52 C53 1.378(6) . . no C53 C54 1.392(6) . . no C54 C55 1.364(6) . . no C55 C56 1.380(6) . . no C63 C64 1.545(5) . . no C64 C65 1.534(5) . . no C64 C71 1.510(5) . . no C65 C66 1.367(6) . . no C65 C70 1.384(6) . . no C66 C67 1.387(6) . . no C67 C68 1.354(6) . . no C68 C69 1.368(7) . . no C69 C70 1.383(7) . . no C71 C72 1.400(5) . . no C71 C76 1.379(5) . . no C72 C73 1.377(5) . . no C73 C74 1.374(6) . . no C74 C75 1.391(7) . . no C75 C76 1.377(6) . . no C16 H16C 0.9793 . . no C16 H16A 0.9806 . . no C16 H16B 0.9808 . . no C17 H17B 0.9902 . . no C17 H17A 0.9889 . . no C18 H18A 0.9782 . . no C18 H18C 0.9816 . . no C18 H18B 0.9799 . . no C19 H19B 0.9898 . . no C19 H19A 0.9900 . . no C26 H26A 0.9803 . . no C26 H26B 0.9801 . . no C26 H26C 0.9790 . . no C27 H27A 0.9915 . . no C27 H27B 0.9899 . . no C28 H28C 0.9800 . . no C28 H28A 0.9804 . . no C28 H28B 0.9809 . . no C29 H29B 0.9904 . . no C29 H29A 0.9911 . . no C31 H31B 0.9907 . . no C31 H31A 0.9888 . . no C32 H32A 0.9905 . . no C32 H32B 0.9909 . . no C33 H33A 0.9798 . . no C33 H33B 0.9796 . . no C33 H33C 0.9813 . . no C44 H44 0.9992 . . no C46 H46 0.9507 . . no C47 H47 0.9502 . . no C48 H48 0.9492 . . no C49 H49 0.9501 . . no C50 H50 0.9504 . . no C52 H52 0.9502 . . no C53 H53 0.9487 . . no C54 H54 0.9504 . . no C55 H55 0.9500 . . no C56 H56 0.9500 . . no C64 H64 1.0006 . . no C66 H66 0.9512 . . no C67 H67 0.9494 . . no C68 H68 0.9494 . . no C69 H69 0.9509 . . no C70 H70 0.9496 . . no C72 H72 0.9502 . . no C73 H73 0.9501 . . no C74 H74 0.9499 . . no C75 H75 0.9508 . . no C76 H76 0.9506 . . no C112 C117 1.492(6) . . no C114 C119 1.498(5) . . no C114 C115 1.363(5) . . no C115 C116 1.503(6) . . no C117 C118 1.523(7) . . no C122 C127 1.485(5) . . no C124 C125 1.347(5) . . no C124 C129 1.494(5) . . no C125 C126 1.497(5) . . no C127 C128 1.522(6) . . no C131 C132 1.516(5) . . no C132 C133 1.509(6) . . no C143 C144 1.543(5) . . no C144 C145 1.527(5) . . no C144 C151 1.516(4) . . no C145 C150 1.392(6) . . no C145 C146 1.383(5) . . no C146 C147 1.388(6) . . no C147 C148 1.380(8) . . no C148 C149 1.381(7) . . no C149 C150 1.375(6) . . no C151 C152 1.399(5) . . no C151 C156 1.386(5) . . no C152 C153 1.385(6) . . no C153 C154 1.382(6) . . no C154 C155 1.370(6) . . no C155 C156 1.391(6) . . no C163 C164 1.545(5) . . no C164 C171 1.519(5) . . no C164 C165 1.524(5) . . no C165 C170 1.389(5) . . no C165 C166 1.380(6) . . no C166 C167 1.394(6) . . no C167 C168 1.378(6) . . no C168 C169 1.376(6) . . no C169 C170 1.383(6) . . no C171 C172 1.380(6) . . no C171 C176 1.382(6) . . no C172 C173 1.374(6) . . no C173 C174 1.367(7) . . no C174 C175 1.359(8) . . no C175 C176 1.407(8) . . no C116 H11A 0.9806 . . no C116 H11B 0.9791 . . no C116 H11C 0.9799 . . no C117 H11D 0.9905 . . no C117 H11E 0.9912 . . no C118 H11F 0.9794 . . no C118 H11G 0.9802 . . no C118 H11H 0.9794 . . no C119 H11I 0.9896 . . no C119 H11J 0.9892 . . no C126 H12A 0.9794 . . no C126 H12B 0.9803 . . no C126 H12C 0.9807 . . no C127 H12D 0.9896 . . no C127 H12E 0.9893 . . no C128 H12F 0.9802 . . no C128 H12G 0.9807 . . no C128 H12H 0.9795 . . no C129 H12I 0.9902 . . no C129 H12J 0.9905 . . no C131 H13A 0.9911 . . no C131 H13B 0.9900 . . no C132 H13C 0.9910 . . no C132 H13D 0.9903 . . no C133 H13E 0.9808 . . no C133 H13F 0.9800 . . no C133 H13G 0.9800 . . no C144 H144 1.0007 . . no C146 H146 0.9495 . . no C147 H147 0.9507 . . no C148 H148 0.9499 . . no C149 H149 0.9490 . . no C150 H150 0.9502 . . no C152 H152 0.9495 . . no C153 H153 0.9490 . . no C154 H154 0.9499 . . no C155 H155 0.9495 . . no C156 H156 0.9504 . . no C164 H164 1.0002 . . no C166 H166 0.9487 . . no C167 H167 0.9502 . . no C168 H168 0.9510 . . no C169 H169 0.9498 . . no C170 H170 0.9504 . . no C172 H172 0.9497 . . no C173 H173 0.9500 . . no C174 H174 0.9504 . . no C175 H175 0.9491 . . no C176 H176 0.9493 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O41 83.95(9) . . . yes O1 Mn1 O61 93.33(9) . . . yes O1 Mn1 N13 87.19(10) . . . yes O1 Mn1 N23 161.93(10) . . . yes O1 Mn1 N30 90.19(9) . . . yes O41 Mn1 O61 94.11(10) . . . yes O41 Mn1 N13 164.09(10) . . . yes O41 Mn1 N23 85.70(10) . . . yes O41 Mn1 N30 94.60(9) . . . yes O61 Mn1 N13 99.58(11) . . . yes O61 Mn1 N23 102.17(9) . . . yes O61 Mn1 N30 170.90(10) . . . yes N13 Mn1 N23 99.17(11) . . . yes N13 Mn1 N30 72.19(10) . . . yes N23 Mn1 N30 75.90(10) . . . yes O141 Mn2 N130 92.04(9) . . . yes O161 Mn2 N113 103.44(10) . . . yes O161 Mn2 N123 104.42(9) . . . yes O161 Mn2 N130 175.82(9) . . . yes N113 Mn2 N123 100.04(11) . . . yes N113 Mn2 N130 72.38(10) . . . yes N123 Mn2 N130 76.84(10) . . . yes O101 Mn2 O141 84.16(9) . . . yes O101 Mn2 O161 91.61(9) . . . yes O101 Mn2 N113 84.76(10) . . . yes O101 Mn2 N123 161.53(10) . . . yes O101 Mn2 N130 87.83(9) . . . yes O141 Mn2 O161 92.02(9) . . . yes O141 Mn2 N113 161.19(10) . . . yes O141 Mn2 N123 86.12(9) . . . yes Mn1 O41 C43 138.9(2) . . . yes Mn1 O61 C63 125.86(19) . . . yes Mn1 O1 H1 95.97 . . . no Mn1 O1 H2 91.04 . . . no H1 O1 H2 113.00 . . . no Mn2 O141 C143 137.9(2) . . . yes Mn2 O161 C163 128.3(2) . . . yes H101 O101 H102 114.91 . . . no Mn2 O101 H102 87.32 . . . no Mn2 O101 H101 99.19 . . . no C12 N11 C15 108.6(3) . . . yes Mn1 N13 C14 114.6(2) . . . yes C12 N13 C14 106.3(3) . . . yes Mn1 N13 C12 138.9(3) . . . yes C22 N21 C25 108.6(3) . . . yes Mn1 N23 C24 115.7(2) . . . yes Mn1 N23 C22 132.4(2) . . . yes C22 N23 C24 106.1(3) . . . yes C19 N30 C29 112.0(2) . . . yes C19 N30 C31 113.2(3) . . . yes Mn1 N30 C31 109.38(19) . . . yes Mn1 N30 C19 104.7(2) . . . yes Mn1 N30 C29 104.27(19) . . . yes C29 N30 C31 112.6(3) . . . yes C15 N11 H11 125.72 . . . no C12 N11 H11 125.70 . . . no C22 N21 H21 125.66 . . . no C25 N21 H21 125.72 . . . no C112 N111 C115 108.1(3) . . . yes Mn2 N113 C114 114.3(2) . . . yes Mn2 N113 C112 139.5(2) . . . yes C112 N113 C114 106.1(3) . . . yes C122 N121 C125 109.0(3) . . . yes C122 N123 C124 106.4(3) . . . yes Mn2 N123 C124 113.2(2) . . . yes Mn2 N123 C122 134.6(2) . . . yes Mn2 N130 C129 103.71(19) . . . yes C119 N130 C129 112.1(3) . . . yes C119 N130 C131 113.2(3) . . . yes Mn2 N130 C131 110.18(19) . . . yes C129 N130 C131 112.1(3) . . . yes Mn2 N130 C119 104.9(2) . . . yes C112 N111 H111 125.99 . . . no C115 N111 H111 125.92 . . . no C122 N121 H121 125.42 . . . no C125 N121 H121 125.59 . . . no N13 C12 C17 126.0(3) . . . yes N11 C12 C17 123.9(3) . . . yes N11 C12 N13 110.0(3) . . . yes C15 C14 C19 130.8(3) . . . no N13 C14 C19 119.1(3) . . . yes N13 C14 C15 110.0(3) . . . yes N11 C15 C14 105.1(3) . . . yes C14 C15 C16 132.3(3) . . . no N11 C15 C16 122.6(3) . . . yes C12 C17 C18 111.5(3) . . . no N30 C19 C14 109.1(3) . . . yes N21 C22 N23 109.8(3) . . . yes N21 C22 C27 127.0(3) . . . yes N23 C22 C27 123.2(3) . . . yes C25 C24 C29 132.6(3) . . . no N23 C24 C29 117.3(3) . . . yes N23 C24 C25 110.0(3) . . . yes C24 C25 C26 131.9(3) . . . no N21 C25 C24 105.4(3) . . . yes N21 C25 C26 122.6(3) . . . yes C22 C27 C28 116.8(3) . . . no N30 C29 C24 109.7(3) . . . yes N30 C31 C32 117.0(3) . . . yes C31 C32 C33 111.1(3) . . . no O41 C43 O42 124.9(3) . . . yes O42 C43 C44 119.6(3) . . . yes O41 C43 C44 115.5(3) . . . yes C43 C44 C51 108.3(3) . . . no C43 C44 C45 111.3(3) . . . no C45 C44 C51 112.7(3) . . . no C44 C45 C46 123.0(4) . . . no C46 C45 C50 117.3(4) . . . no C44 C45 C50 119.7(4) . . . no C45 C46 C47 121.6(4) . . . no C46 C47 C48 120.7(4) . . . no C47 C48 C49 119.0(4) . . . no C48 C49 C50 120.7(5) . . . no C45 C50 C49 120.7(5) . . . no C44 C51 C52 120.3(3) . . . no C44 C51 C56 121.8(3) . . . no C52 C51 C56 117.9(4) . . . no C51 C52 C53 121.3(4) . . . no C52 C53 C54 120.0(4) . . . no C53 C54 C55 119.1(4) . . . no C54 C55 C56 121.1(4) . . . no C51 C56 C55 120.6(4) . . . no O61 C63 C64 118.5(3) . . . yes O62 C63 C64 116.8(3) . . . yes O61 C63 O62 124.6(3) . . . yes C65 C64 C71 113.6(3) . . . no C63 C64 C71 114.1(3) . . . no C63 C64 C65 110.1(3) . . . no C64 C65 C66 123.8(4) . . . no C64 C65 C70 119.0(3) . . . no C66 C65 C70 117.1(4) . . . no C65 C66 C67 121.3(4) . . . no C66 C67 C68 120.6(4) . . . no C67 C68 C69 119.4(4) . . . no C68 C69 C70 119.8(4) . . . no C65 C70 C69 121.6(4) . . . no C64 C71 C72 121.8(3) . . . no C72 C71 C76 118.1(4) . . . no C64 C71 C76 120.1(4) . . . no C71 C72 C73 120.4(4) . . . no C72 C73 C74 120.7(4) . . . no C73 C74 C75 119.5(4) . . . no C74 C75 C76 119.6(4) . . . no C71 C76 C75 121.7(4) . . . no H16B C16 H16C 109.46 . . . no C15 C16 H16B 109.48 . . . no C15 C16 H16C 109.55 . . . no C15 C16 H16A 109.46 . . . no H16A C16 H16C 109.48 . . . no H16A C16 H16B 109.41 . . . no C18 C17 H17B 109.33 . . . no H17A C17 H17B 107.96 . . . no C12 C17 H17A 109.33 . . . no C12 C17 H17B 109.34 . . . no C18 C17 H17A 109.32 . . . no C17 C18 H18A 109.55 . . . no C17 C18 H18B 109.48 . . . no C17 C18 H18C 109.48 . . . no H18A C18 H18B 109.53 . . . no H18A C18 H18C 109.48 . . . no H18B C18 H18C 109.30 . . . no N30 C19 H19A 109.90 . . . no H19A C19 H19B 108.27 . . . no C14 C19 H19B 109.77 . . . no N30 C19 H19B 109.87 . . . no C14 C19 H19A 109.92 . . . no C25 C26 H26C 109.44 . . . no C25 C26 H26B 109.46 . . . no C25 C26 H26A 109.47 . . . no H26A C26 H26B 109.48 . . . no H26A C26 H26C 109.50 . . . no H26B C26 H26C 109.47 . . . no C22 C27 H27A 108.05 . . . no C22 C27 H27B 108.17 . . . no C28 C27 H27A 108.05 . . . no C28 C27 H27B 108.11 . . . no H27A C27 H27B 107.25 . . . no H28B C28 H28C 109.50 . . . no C27 C28 H28A 109.46 . . . no C27 C28 H28B 109.49 . . . no C27 C28 H28C 109.53 . . . no H28A C28 H28B 109.39 . . . no H28A C28 H28C 109.45 . . . no N30 C29 H29A 109.73 . . . no N30 C29 H29B 109.78 . . . no C24 C29 H29A 109.74 . . . no C24 C29 H29B 109.65 . . . no H29A C29 H29B 108.19 . . . no C32 C31 H31B 108.09 . . . no N30 C31 H31A 108.07 . . . no N30 C31 H31B 108.04 . . . no H31A C31 H31B 107.28 . . . no C32 C31 H31A 108.04 . . . no H32A C32 H32B 107.89 . . . no C31 C32 H32B 109.40 . . . no C33 C32 H32B 109.47 . . . no C31 C32 H32A 109.45 . . . no C33 C32 H32A 109.51 . . . no H33A C33 H33B 109.39 . . . no C32 C33 H33A 109.49 . . . no C32 C33 H33B 109.58 . . . no C32 C33 H33C 109.49 . . . no H33A C33 H33C 109.46 . . . no H33B C33 H33C 109.43 . . . no C43 C44 H44 108.14 . . . no C51 C44 H44 108.15 . . . no C45 C44 H44 108.13 . . . no C47 C46 H46 119.14 . . . no C45 C46 H46 119.27 . . . no C48 C47 H47 119.67 . . . no C46 C47 H47 119.66 . . . no C49 C48 H48 120.42 . . . no C47 C48 H48 120.54 . . . no C50 C49 H49 119.74 . . . no C48 C49 H49 119.60 . . . no C49 C50 H50 119.53 . . . no C45 C50 H50 119.81 . . . no C53 C52 H52 119.28 . . . no C51 C52 H52 119.39 . . . no C52 C53 H53 119.98 . . . no C54 C53 H53 120.02 . . . no C53 C54 H54 120.33 . . . no C55 C54 H54 120.59 . . . no C56 C55 H55 119.42 . . . no C54 C55 H55 119.49 . . . no C55 C56 H56 119.69 . . . no C51 C56 H56 119.68 . . . no C63 C64 H64 106.09 . . . no C65 C64 H64 106.15 . . . no C71 C64 H64 106.09 . . . no C65 C66 H66 119.27 . . . no C67 C66 H66 119.40 . . . no C66 C67 H67 119.64 . . . no C68 C67 H67 119.73 . . . no C67 C68 H68 120.28 . . . no C69 C68 H68 120.30 . . . no C68 C69 H69 120.09 . . . no C70 C69 H69 120.09 . . . no C65 C70 H70 119.11 . . . no C69 C70 H70 119.30 . . . no C71 C72 H72 119.79 . . . no C73 C72 H72 119.80 . . . no C72 C73 H73 119.65 . . . no C74 C73 H73 119.61 . . . no C75 C74 H74 120.30 . . . no C73 C74 H74 120.23 . . . no C76 C75 H75 120.29 . . . no C74 C75 H75 120.13 . . . no C71 C76 H76 119.20 . . . no C75 C76 H76 119.11 . . . no N111 C112 N113 110.8(3) . . . yes N111 C112 C117 124.3(3) . . . yes N113 C112 C117 124.7(3) . . . yes N113 C114 C115 109.3(3) . . . yes N113 C114 C119 119.9(3) . . . yes C115 C114 C119 130.8(3) . . . no N111 C115 C114 105.6(3) . . . yes N111 C115 C116 122.1(3) . . . yes C114 C115 C116 132.2(3) . . . no C112 C117 C118 111.0(3) . . . no N130 C119 C114 108.9(3) . . . yes N121 C122 N123 109.6(3) . . . yes N123 C122 C127 126.2(3) . . . yes N121 C122 C127 124.3(3) . . . yes N123 C124 C125 109.4(3) . . . yes N123 C124 C129 118.5(3) . . . yes C125 C124 C129 132.0(3) . . . no N121 C125 C124 105.6(3) . . . yes N121 C125 C126 122.8(3) . . . yes C124 C125 C126 131.6(3) . . . no C122 C127 C128 113.2(3) . . . no N130 C129 C124 110.4(3) . . . yes N130 C131 C132 116.9(3) . . . yes C131 C132 C133 110.9(3) . . . no O141 C143 O142 125.4(3) . . . yes O141 C143 C144 116.5(3) . . . yes O142 C143 C144 118.0(3) . . . yes C145 C144 C151 112.3(3) . . . no C143 C144 C145 111.4(3) . . . no C143 C144 C151 109.9(3) . . . no C144 C145 C146 123.3(3) . . . no C144 C145 C150 117.8(3) . . . no C146 C145 C150 118.9(4) . . . no C145 C146 C147 120.6(4) . . . no C146 C147 C148 119.8(4) . . . no C147 C148 C149 119.9(4) . . . no C148 C149 C150 120.2(4) . . . no C145 C150 C149 120.6(4) . . . no C144 C151 C152 120.8(3) . . . no C144 C151 C156 120.6(3) . . . no C152 C151 C156 118.6(3) . . . no C151 C152 C153 120.7(4) . . . no C152 C153 C154 120.0(4) . . . no C153 C154 C155 119.8(4) . . . no C154 C155 C156 120.8(4) . . . no C151 C156 C155 120.2(4) . . . no O161 C163 O162 124.9(3) . . . yes O161 C163 C164 115.4(3) . . . yes O162 C163 C164 119.6(3) . . . yes C163 C164 C165 115.2(3) . . . no C163 C164 C171 106.3(3) . . . no C165 C164 C171 113.9(3) . . . no C164 C165 C166 121.1(3) . . . no C164 C165 C170 121.2(3) . . . no C166 C165 C170 117.6(4) . . . no C165 C166 C167 121.2(4) . . . no C166 C167 C168 119.9(4) . . . no C167 C168 C169 119.7(4) . . . no C168 C169 C170 119.9(4) . . . no C165 C170 C169 121.6(4) . . . no C164 C171 C172 121.2(3) . . . no C164 C171 C176 120.4(4) . . . no C172 C171 C176 118.4(4) . . . no C171 C172 C173 121.3(4) . . . no C172 C173 C174 120.7(4) . . . no C173 C174 C175 119.1(4) . . . no C174 C175 C176 121.0(5) . . . no C171 C176 C175 119.5(5) . . . no C115 C116 H11A 109.47 . . . no C115 C116 H11B 109.48 . . . no C115 C116 H11C 109.48 . . . no H11A C116 H11B 109.49 . . . no H11A C116 H11C 109.44 . . . no H11B C116 H11C 109.47 . . . no C112 C117 H11D 109.50 . . . no C112 C117 H11E 109.37 . . . no C118 C117 H11D 109.45 . . . no C118 C117 H11E 109.45 . . . no H11D C117 H11E 108.05 . . . no C117 C118 H11F 109.48 . . . no C117 C118 H11G 109.49 . . . no C117 C118 H11H 109.45 . . . no H11F C118 H11G 109.43 . . . no H11F C118 H11H 109.47 . . . no H11G C118 H11H 109.51 . . . no N130 C119 H11I 109.89 . . . no N130 C119 H11J 109.90 . . . no C114 C119 H11I 109.89 . . . no C114 C119 H11J 109.88 . . . no H11I C119 H11J 108.34 . . . no C125 C126 H12A 109.44 . . . no C125 C126 H12B 109.46 . . . no C125 C126 H12C 109.44 . . . no H12A C126 H12B 109.49 . . . no H12A C126 H12C 109.45 . . . no H12B C126 H12C 109.54 . . . no C122 C127 H12D 108.95 . . . no C122 C127 H12E 108.93 . . . no C128 C127 H12D 108.90 . . . no C128 C127 H12E 108.93 . . . no H12D C127 H12E 107.75 . . . no C127 C128 H12F 109.45 . . . no C127 C128 H12G 109.38 . . . no C127 C128 H12H 109.44 . . . no H12F C128 H12G 109.56 . . . no H12F C128 H12H 109.44 . . . no H12G C128 H12H 109.55 . . . no N130 C129 H12I 109.52 . . . no N130 C129 H12J 109.55 . . . no C124 C129 H12I 109.60 . . . no C124 C129 H12J 109.65 . . . no H12I C129 H12J 108.09 . . . no N130 C131 H13A 108.07 . . . no N130 C131 H13B 108.11 . . . no C132 C131 H13A 108.07 . . . no C132 C131 H13B 108.10 . . . no H13A C131 H13B 107.26 . . . no C131 C132 H13C 109.48 . . . no C131 C132 H13D 109.38 . . . no C133 C132 H13C 109.46 . . . no C133 C132 H13D 109.55 . . . no H13C C132 H13D 108.01 . . . no C132 C133 H13E 109.48 . . . no C132 C133 H13F 109.43 . . . no C132 C133 H13G 109.55 . . . no H13E C133 H13F 109.46 . . . no H13E C133 H13G 109.44 . . . no H13F C133 H13G 109.46 . . . no C143 C144 H144 107.72 . . . no C145 C144 H144 107.68 . . . no C151 C144 H144 107.67 . . . no C145 C146 H146 119.75 . . . no C147 C146 H146 119.67 . . . no C146 C147 H147 120.08 . . . no C148 C147 H147 120.10 . . . no C147 C148 H148 120.03 . . . no C149 C148 H148 120.04 . . . no C148 C149 H149 119.84 . . . no C150 C149 H149 119.94 . . . no C145 C150 H150 119.68 . . . no C149 C150 H150 119.73 . . . no C151 C152 H152 119.65 . . . no C153 C152 H152 119.65 . . . no C152 C153 H153 120.15 . . . no C154 C153 H153 119.89 . . . no C153 C154 H154 120.09 . . . no C155 C154 H154 120.16 . . . no C154 C155 H155 119.56 . . . no C156 C155 H155 119.61 . . . no C151 C156 H156 119.96 . . . no C155 C156 H156 119.86 . . . no C163 C164 H164 107.03 . . . no C165 C164 H164 106.99 . . . no C171 C164 H164 107.03 . . . no C165 C166 H166 119.29 . . . no C167 C166 H166 119.46 . . . no C166 C167 H167 120.00 . . . no C168 C167 H167 120.13 . . . no C167 C168 H168 120.03 . . . no C169 C168 H168 120.24 . . . no C168 C169 H169 120.02 . . . no C170 C169 H169 120.09 . . . no C165 C170 H170 119.26 . . . no C169 C170 H170 119.14 . . . no C171 C172 H172 119.36 . . . no C173 C172 H172 119.36 . . . no C172 C173 H173 119.65 . . . no C174 C173 H173 119.64 . . . no C173 C174 H174 120.49 . . . no C175 C174 H174 120.37 . . . no C174 C175 H175 119.46 . . . no C176 C175 H175 119.52 . . . no C171 C176 H176 120.31 . . . no C175 C176 H176 120.21 . . . no 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 O1 Mn1 O41 C43 4.4(4) . . . . no O61 Mn1 O41 C43 -88.5(4) . . . . no N23 Mn1 O41 C43 169.5(4) . . . . no N30 Mn1 O41 C43 94.1(4) . . . . no O1 Mn1 O61 C63 29.2(3) . . . . no O41 Mn1 O61 C63 113.4(3) . . . . no N13 Mn1 O61 C63 -58.5(3) . . . . no N23 Mn1 O61 C63 -160.1(3) . . . . no O1 Mn1 N13 C12 -107.5(4) . . . . no O1 Mn1 N13 C14 66.3(2) . . . . no O61 Mn1 N13 C12 -14.6(4) . . . . no O61 Mn1 N13 C14 159.2(2) . . . . no N23 Mn1 N13 C12 89.5(4) . . . . no N23 Mn1 N13 C14 -96.7(2) . . . . no N30 Mn1 N13 C12 161.4(4) . . . . no N30 Mn1 N13 C14 -24.8(2) . . . . no O41 Mn1 N23 C22 49.9(3) . . . . no O41 Mn1 N23 C24 -98.9(2) . . . . no O61 Mn1 N23 C22 -43.4(3) . . . . no O61 Mn1 N23 C24 167.8(2) . . . . no N13 Mn1 N23 C22 -145.4(3) . . . . no N13 Mn1 N23 C24 65.8(2) . . . . no N30 Mn1 N23 C22 145.7(3) . . . . no N30 Mn1 N23 C24 -3.1(2) . . . . no O1 Mn1 N30 C19 -49.06(19) . . . . no O1 Mn1 N30 C29 -166.87(19) . . . . no O1 Mn1 N30 C31 72.5(2) . . . . no O41 Mn1 N30 C19 -133.01(19) . . . . no O41 Mn1 N30 C29 109.18(18) . . . . no O41 Mn1 N30 C31 -11.5(2) . . . . no N13 Mn1 N30 C19 37.93(19) . . . . no N13 Mn1 N30 C29 -79.88(19) . . . . no N13 Mn1 N30 C31 159.5(2) . . . . no N23 Mn1 N30 C19 142.6(2) . . . . no N23 Mn1 N30 C29 24.79(19) . . . . no N23 Mn1 N30 C31 -95.9(2) . . . . no N123 Mn2 N130 C131 95.9(2) . . . . no N123 Mn2 N113 C112 -88.9(4) . . . . no N123 Mn2 N113 C114 95.4(2) . . . . no N130 Mn2 N113 C112 -161.5(4) . . . . no N130 Mn2 N113 C114 22.8(2) . . . . no O141 Mn2 N123 C122 -53.1(3) . . . . no O141 Mn2 N123 C124 95.6(2) . . . . no O161 Mn2 N123 C122 38.0(3) . . . . no O101 Mn2 O161 C163 -24.0(3) . . . . no O141 Mn2 O161 C163 -108.3(3) . . . . no N113 Mn2 O161 C163 60.9(3) . . . . no N123 Mn2 O161 C163 165.2(3) . . . . no O101 Mn2 N113 C112 109.1(4) . . . . no O101 Mn2 N113 C114 -66.6(2) . . . . no O161 Mn2 N113 C112 18.7(4) . . . . no O161 Mn2 N113 C114 -157.0(2) . . . . no O141 Mn2 N130 C119 132.42(19) . . . . no O141 Mn2 N130 C129 -109.88(19) . . . . no O141 Mn2 N130 C131 10.3(2) . . . . no N113 Mn2 N130 C119 -36.84(19) . . . . no O101 Mn2 O141 C143 -0.5(3) . . . . no O161 Mn2 O141 C143 90.9(3) . . . . no N123 Mn2 O141 C143 -164.7(3) . . . . no N130 Mn2 O141 C143 -88.1(3) . . . . no N123 Mn2 N130 C129 -24.34(19) . . . . no O161 Mn2 N123 C124 -173.3(2) . . . . no N113 Mn2 N123 C122 144.8(3) . . . . no N113 Mn2 N123 C124 -66.5(2) . . . . no N130 Mn2 N123 C122 -146.1(3) . . . . no N130 Mn2 N123 C124 2.6(2) . . . . no O101 Mn2 N130 C119 48.3(2) . . . . no O101 Mn2 N130 C129 166.04(19) . . . . no O101 Mn2 N130 C131 -73.8(2) . . . . no N113 Mn2 N130 C129 80.86(19) . . . . no N113 Mn2 N130 C131 -158.9(2) . . . . no N123 Mn2 N130 C119 -142.0(2) . . . . no Mn1 O41 C43 O42 -8.4(6) . . . . no Mn1 O41 C43 C44 171.3(2) . . . . no Mn1 O61 C63 C64 168.3(2) . . . . no Mn1 O61 C63 O62 -11.4(6) . . . . no C12 N11 C15 C14 -1.0(4) . . . . no C12 N11 C15 C16 180.0(4) . . . . no C15 N11 C12 N13 1.6(4) . . . . no C15 N11 C12 C17 -174.6(4) . . . . no Mn1 N13 C14 C15 -174.8(2) . . . . no Mn1 N13 C12 N11 172.5(3) . . . . no Mn1 N13 C14 C19 7.7(4) . . . . no C14 N13 C12 C17 174.6(3) . . . . no C14 N13 C12 N11 -1.5(4) . . . . no C12 N13 C14 C19 -176.6(3) . . . . no Mn1 N13 C12 C17 -11.3(6) . . . . no C12 N13 C14 C15 0.9(4) . . . . no C25 N21 C22 N23 1.1(4) . . . . no C22 N21 C25 C24 -1.2(4) . . . . no C25 N21 C22 C27 -176.6(3) . . . . no C22 N21 C25 C26 178.8(3) . . . . no C22 N23 C24 C29 -177.4(3) . . . . no Mn1 N23 C22 C27 26.4(5) . . . . no C24 N23 C22 N21 -0.5(4) . . . . no C22 N23 C24 C25 -0.3(4) . . . . no Mn1 N23 C24 C29 -20.9(4) . . . . no Mn1 N23 C24 C25 156.3(2) . . . . no Mn1 N23 C22 N21 -151.4(2) . . . . no C24 N23 C22 C27 177.3(3) . . . . no Mn1 N30 C29 C24 -41.6(3) . . . . no C31 N30 C19 C14 -164.2(3) . . . . no Mn1 N30 C19 C14 -45.2(3) . . . . no Mn1 N30 C31 C32 -176.1(3) . . . . no C19 N30 C29 C24 -154.3(3) . . . . no C19 N30 C31 C32 -59.9(4) . . . . no C29 N30 C31 C32 68.5(4) . . . . no C29 N30 C19 C14 67.2(3) . . . . no C31 N30 C29 C24 76.8(3) . . . . no H111 N111 C112 C117 -4.75 . . . . no H111 N111 C112 N113 178.60 . . . . no H111 N111 C115 C116 -1.06 . . . . no H111 N111 C115 C114 -179.70 . . . . no H121 N121 C125 C124 -178.95 . . . . no H121 N121 C122 N123 178.93 . . . . no H121 N121 C122 C127 -1.47 . . . . no H121 N121 C125 C126 1.41 . . . . no Mn2 N130 C129 H12I -79.16 . . . . no Mn2 N130 C129 H12J 162.45 . . . . no Mn2 N130 C131 H13A 52.18 . . . . no C131 N130 C119 H11J -74.41 . . . . no C131 N130 C119 H11I 44.72 . . . . no C119 N130 C129 H12I 33.41 . . . . no C119 N130 C129 H12J -84.97 . . . . no C131 N130 C129 H12I 161.98 . . . . no C131 N130 C129 H12J 43.59 . . . . no Mn2 N130 C119 H11J 165.45 . . . . no C129 N130 C119 H11I 172.74 . . . . no C129 N130 C119 H11J 53.60 . . . . no C129 N130 C131 H13B 51.37 . . . . no Mn2 N130 C131 H13B -63.61 . . . . no C119 N130 C131 H13A -64.87 . . . . no C119 N130 C131 H13B 179.34 . . . . no Mn2 N130 C119 H11I -75.41 . . . . no C129 N130 C131 H13A 167.15 . . . . no N13 C12 C17 C18 -57.2(5) . . . . no N11 C12 C17 C18 118.5(4) . . . . no N13 C14 C15 N11 0.0(4) . . . . no C15 C14 C19 N30 -148.6(4) . . . . no C19 C14 C15 N11 177.1(3) . . . . no C19 C14 C15 C16 -4.0(7) . . . . no N13 C14 C15 C16 179.0(4) . . . . no N13 C14 C19 N30 28.3(4) . . . . no N21 C22 C27 C28 -1.2(6) . . . . no N23 C22 C27 C28 -178.7(4) . . . . no N23 C24 C25 C26 -179.1(4) . . . . no C25 C24 C29 N30 -131.5(4) . . . . no C29 C24 C25 C26 -2.6(7) . . . . no N23 C24 C29 N30 44.9(4) . . . . no N23 C24 C25 N21 0.9(4) . . . . no C29 C24 C25 N21 177.5(3) . . . . no N30 C31 C32 C33 -174.8(3) . . . . no O42 C43 C44 C45 114.1(4) . . . . no O41 C43 C44 C45 -65.7(4) . . . . no O42 C43 C44 C51 -121.5(4) . . . . no O41 C43 C44 C51 58.8(4) . . . . no C45 C44 C51 C56 -137.3(4) . . . . no C51 C44 C45 C50 45.7(5) . . . . no C43 C44 C51 C52 -79.2(4) . . . . no C43 C44 C51 C56 99.2(4) . . . . no C45 C44 C51 C52 44.4(5) . . . . no C51 C44 C45 C46 -131.9(4) . . . . no C43 C44 C45 C46 -10.0(5) . . . . no C43 C44 C45 C50 167.6(4) . . . . no C50 C45 C46 C47 -1.2(6) . . . . no C44 C45 C50 C49 -175.7(4) . . . . no C44 C45 C46 C47 176.4(4) . . . . no C46 C45 C50 C49 2.0(7) . . . . no C45 C46 C47 C48 -1.0(7) . . . . no C46 C47 C48 C49 2.5(8) . . . . no C47 C48 C49 C50 -1.7(8) . . . . no C48 C49 C50 C45 -0.5(8) . . . . no C52 C51 C56 C55 -0.3(6) . . . . no C44 C51 C56 C55 -178.6(4) . . . . no C44 C51 C52 C53 178.1(4) . . . . no C56 C51 C52 C53 -0.3(6) . . . . no C51 C52 C53 C54 0.7(6) . . . . no C52 C53 C54 C55 -0.5(6) . . . . no C53 C54 C55 C56 0.0(6) . . . . no C54 C55 C56 C51 0.4(6) . . . . no O62 C63 C64 C71 148.7(3) . . . . no O61 C63 C64 C65 98.1(4) . . . . no O62 C63 C64 C65 -82.2(4) . . . . no O61 C63 C64 C71 -31.0(5) . . . . no C71 C64 C65 C70 -40.6(5) . . . . no C63 C64 C65 C70 -170.0(4) . . . . no C63 C64 C65 C66 12.3(5) . . . . no C63 C64 C71 C76 -109.2(4) . . . . no C63 C64 C71 C72 70.7(4) . . . . no C71 C64 C65 C66 141.7(4) . . . . no C65 C64 C71 C72 -56.6(5) . . . . no C65 C64 C71 C76 123.4(4) . . . . no C70 C65 C66 C67 -2.9(7) . . . . no C66 C65 C70 C69 2.3(7) . . . . no C64 C65 C70 C69 -175.6(4) . . . . no C64 C65 C66 C67 174.9(4) . . . . no C65 C66 C67 C68 1.1(8) . . . . no C66 C67 C68 C69 1.4(8) . . . . no C67 C68 C69 C70 -2.1(8) . . . . no C68 C69 C70 C65 0.2(7) . . . . no C64 C71 C76 C75 179.9(4) . . . . no C72 C71 C76 C75 0.0(6) . . . . no C64 C71 C72 C73 -179.4(3) . . . . no C76 C71 C72 C73 0.5(6) . . . . no C71 C72 C73 C74 -0.5(6) . . . . no C72 C73 C74 C75 -0.1(6) . . . . no C73 C74 C75 C76 0.6(6) . . . . no C74 C75 C76 C71 -0.6(7) . . . . no N111 C112 C117 H11D 132.48 . . . . no N111 C112 C117 H11E 14.26 . . . . no N113 C112 C117 H11D -51.32 . . . . no N113 C112 C117 H11E -169.55 . . . . no N113 C114 C119 H11I 90.48 . . . . no N113 C114 C119 H11J -150.40 . . . . no C115 C114 C119 H11I -89.98 . . . . no C115 C114 C119 H11J 29.14 . . . . no N111 C115 C116 H11A 163.37 . . . . no N111 C115 C116 H11B 43.35 . . . . no N111 C115 C116 H11C -76.66 . . . . no C114 C115 C116 H11A -18.39 . . . . no C114 C115 C116 H11B -138.42 . . . . no C114 C115 C116 H11C 101.58 . . . . no C112 C117 C118 H11F -49.62 . . . . no C112 C117 C118 H11G -169.59 . . . . no C112 C117 C118 H11H 70.36 . . . . no H11D C117 C118 H11F 71.34 . . . . no H11D C117 C118 H11G -48.63 . . . . no H11D C117 C118 H11H -168.67 . . . . no H11E C117 C118 H11F -170.42 . . . . no H11E C117 C118 H11G 69.62 . . . . no H11E C117 C118 H11H -50.43 . . . . no N121 C122 C127 H12D -17.71 . . . . no N121 C122 C127 H12E -135.01 . . . . no N123 C122 C127 H12D 161.82 . . . . no N123 C122 C127 H12E 44.53 . . . . no N123 C124 C129 H12I 74.65 . . . . no N123 C124 C129 H12J -166.86 . . . . no C125 C124 C129 H12I -106.67 . . . . no C125 C124 C129 H12J 11.82 . . . . no N121 C125 C126 H12A 179.72 . . . . no N121 C125 C126 H12B 59.72 . . . . no N121 C125 C126 H12C -60.35 . . . . no C124 C125 C126 H12A 0.18 . . . . no C124 C125 C126 H12B -119.82 . . . . no C124 C125 C126 H12C 120.12 . . . . no C122 C127 C128 H12F -58.66 . . . . no C122 C127 C128 H12G -178.71 . . . . no C122 C127 C128 H12H 61.27 . . . . no H12D C127 C128 H12F 62.70 . . . . no H12D C127 C128 H12G -57.34 . . . . no H12D C127 C128 H12H -177.36 . . . . no H12E C127 C128 H12F 179.97 . . . . no H12E C127 C128 H12G 59.93 . . . . no H12E C127 C128 H12H -60.10 . . . . no N130 C131 C132 H13C -65.85 . . . . no N130 C131 C132 H13D 52.31 . . . . no H13A C131 C132 C133 -64.68 . . . . no H13A C131 C132 H13C 56.22 . . . . no H13A C131 C132 H13D 174.38 . . . . no H13B C131 C132 C133 51.11 . . . . no H13B C131 C132 H13C 172.01 . . . . no H13B C131 C132 H13D -69.83 . . . . no C131 C132 C133 H13E -62.85 . . . . no C131 C132 C133 H13F 177.18 . . . . no C131 C132 C133 H13G 57.16 . . . . no H13C C132 C133 H13E 176.24 . . . . no H13C C132 C133 H13F 56.27 . . . . no H13C C132 C133 H13G -63.75 . . . . no H13D C132 C133 H13E 57.99 . . . . no H13D C132 C133 H13F -61.99 . . . . no H13D C132 C133 H13G 178.00 . . . . no O141 C143 C144 H144 -170.63 . . . . no O142 C143 C144 H144 9.81 . . . . no H144 C144 C145 C146 -117.26 . . . . no H144 C144 C145 C150 63.00 . . . . no H144 C144 C151 C152 -166.75 . . . . no H144 C144 C151 C156 12.60 . . . . no C144 C145 C146 H146 -0.50 . . . . no C150 C145 C146 H146 179.23 . . . . no C144 C145 C150 H150 0.23 . . . . no C146 C145 C150 H150 -179.53 . . . . no C145 C146 C147 H147 -179.62 . . . . no H146 C146 C147 C148 -179.57 . . . . no H146 C146 C147 H147 0.41 . . . . no C146 C147 C148 H148 -179.77 . . . . no H147 C147 C148 C149 -179.82 . . . . no H147 C147 C148 H148 0.25 . . . . no C147 C148 C149 H149 179.49 . . . . no H148 C148 C149 C150 179.55 . . . . no H148 C148 C149 H149 -0.58 . . . . no C148 C149 C150 H150 -179.92 . . . . no H149 C149 C150 C145 -179.84 . . . . no H149 C149 C150 H150 0.21 . . . . no C144 C151 C152 H152 1.13 . . . . no C156 C151 C152 H152 -178.24 . . . . no C144 C151 C156 H156 -0.47 . . . . no C152 C151 C156 H156 178.90 . . . . no C151 C152 C153 H153 178.24 . . . . no H152 C152 C153 C154 178.27 . . . . no H152 C152 C153 H153 -1.83 . . . . no C152 C153 C154 H154 -178.76 . . . . no H153 C153 C154 C155 -178.91 . . . . no H153 C153 C154 H154 1.34 . . . . no C153 C154 C155 H155 179.53 . . . . no H154 C154 C155 C156 179.37 . . . . no H154 C154 C155 H155 -0.72 . . . . no C154 C155 C156 H156 -179.54 . . . . no H155 C155 C156 C151 -179.47 . . . . no H155 C155 C156 H156 0.55 . . . . no O161 C163 C164 H164 -32.06 . . . . no O162 C163 C164 H164 150.68 . . . . no H164 C164 C165 C166 -78.88 . . . . no H164 C164 C165 C170 97.38 . . . . no H164 C164 C171 C172 -176.56 . . . . no H164 C164 C171 C176 4.32 . . . . no C164 C165 C166 H166 -2.51 . . . . no C170 C165 C166 H166 -178.90 . . . . no C164 C165 C170 H170 1.88 . . . . no C166 C165 C170 H170 178.26 . . . . no C165 C166 C167 H167 179.84 . . . . no H166 C166 C167 C168 179.95 . . . . no H166 C166 C167 H167 -0.13 . . . . no C166 C167 C168 H168 179.68 . . . . no H167 C167 C168 C169 179.71 . . . . no H167 C167 C168 H168 -0.25 . . . . no C167 C168 C169 H169 179.80 . . . . no H168 C168 C169 C170 179.69 . . . . no H168 C168 C169 H169 -0.25 . . . . no C168 C169 C170 H170 -178.67 . . . . no H169 C169 C170 C165 -178.69 . . . . no H169 C169 C170 H170 1.27 . . . . no C164 C171 C172 H172 1.39 . . . . no C176 C171 C172 H172 -179.47 . . . . no C164 C171 C176 H176 0.02 . . . . no C172 C171 C176 H176 -179.14 . . . . no C171 C172 C173 H173 178.69 . . . . no H172 C172 C173 C174 178.63 . . . . no H172 C172 C173 H173 -1.34 . . . . no C172 C173 C174 H174 -179.18 . . . . no H173 C173 C174 C175 -179.25 . . . . no H173 C173 C174 H174 0.79 . . . . no C173 C174 C175 H175 -179.62 . . . . no H174 C174 C175 C176 -179.48 . . . . no H174 C174 C175 H175 0.34 . . . . no C174 C175 C176 H176 178.59 . . . . no H175 C175 C176 C171 178.81 . . . . no H175 C175 C176 H176 -1.24 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Mn1 C18 3.937(4) . . no Mn1 H18C 3.1857 . . no Mn1 H27A 3.3594 . . no Mn2 H12E 3.4233 . . no Mn2 H11F 3.4204 . . no O1 O62 2.747(3) . . no O1 O42 2.736(4) . . no O41 C52 3.027(4) . . no O41 C46 3.027(5) . . no O42 N111 2.771(4) . 2_646 no O42 O1 2.736(4) . . no O61 C72 3.038(4) . . no O62 O1 2.747(3) . . no O62 N21 2.779(4) . 1_655 no O62 C66 3.150(5) . . no O1 H26C 2.6413 . 1_655 no O1 H19B 2.7890 . . no O101 O142 2.716(3) . . no O101 O162 2.761(4) . . no O1 H13F 2.7947 . 1_654 no O1 H53 2.8910 . 1_655 no O141 C152 3.022(4) . . no O41 H31B 2.9179 . . no O41 H46 2.5850 . . no O41 H31A 2.8012 . . no O41 H27A 2.8447 . . no O141 C146 3.071(5) . . no O41 H52 2.7711 . . no O142 N11 2.765(4) . 2_646 no O142 O101 2.716(3) . . no O42 H1 1.9656 . . no O42 H111 1.8961 . 2_646 no O61 H72 2.8144 . . no O61 H18C 2.8427 . . no O62 H2 1.9564 . . no O162 C166 3.044(5) . . no O162 C172 3.361(5) . . no O162 O101 2.761(4) . . no O162 N121 2.796(4) . 1_655 no O62 H21 1.9436 . 1_655 no O62 H66 2.5704 . . no O62 H53 2.9029 . 1_655 no O101 H12B 2.6216 . 1_655 no O101 H11I 2.7071 . . no O141 H13B 2.7732 . . no O141 H13A 2.8177 . . no O141 H152 2.7568 . . no O141 H146 2.5336 . . no O142 H13A 2.9191 . . no O142 H11 1.8947 . 2_646 no O142 H101 1.9301 . . no O162 H102 1.9067 . . no O162 H121 1.9536 . 1_655 no O162 H153 2.7105 . 1_655 no O162 H166 2.7260 . . no N11 O142 2.765(4) . 2_656 no N21 O62 2.779(4) . 1_455 no N11 H26B 2.7636 . 1_655 no N111 O42 2.771(4) . 2_656 no N13 H29B 2.7346 . . no N13 H18C 2.8723 . . no N121 O162 2.796(4) . 1_455 no N21 H28C 2.8762 . . no N111 H12C 2.7892 . 1_655 no N113 H12I 2.7495 . . no N113 H11F 2.8371 . . no C17 C63 3.565(5) . . no C18 Mn1 3.937(4) . . no C28 C65 3.499(6) . 1_455 no C46 O41 3.027(5) . . no C50 C52 3.232(6) . . no C52 O41 3.027(4) . . no C52 C50 3.232(6) . . no C63 C17 3.565(5) . . no C65 C28 3.499(6) . 1_655 no C66 O62 3.150(5) . . no C70 C72 3.378(6) . . no C72 C70 3.378(6) . . no C72 O61 3.038(4) . . no C12 H26B 2.8090 . 1_655 no C14 H29B 2.5276 . . no C15 H26B 3.0457 . 1_655 no C117 C172 3.545(6) . . no C18 H167 3.0453 . 2_656 no C19 H16A 3.0297 . . no C19 H13D 3.0523 . 1_654 no C19 H32B 2.7974 . . no C22 H150 3.0327 . 2_556 no C22 H52 2.9570 . . no C24 H31A 2.7230 . . no C26 H29A 3.0517 . . no C27 H52 3.0323 . . no C27 H149 3.0569 . 2_556 no C28 H21 2.7864 . . no C28 H64 3.0514 . 1_455 no C29 H26A 3.0263 . . no C29 H32A 2.8166 . . no C131 C143 3.517(5) . . no C32 H29A 2.7342 . . no C32 H11I 2.9470 . 1_554 no C32 H19A 2.8771 . . no C33 H16C 2.8567 . 2_645 no C43 H1 2.5267 . . no C43 H46 2.4763 . . no C143 C131 3.517(5) . . no C43 H111 2.9107 . 2_646 no C45 H52 2.7148 . . no C46 H27A 2.8868 . . no C146 O141 3.071(5) . . no C47 H173 2.9215 . 2_646 no C48 H173 2.8167 . 2_646 no C49 H173 2.8802 . 2_646 no C150 C152 3.416(6) . . no C50 H173 3.0971 . 2_646 no C50 H52 3.0345 . . no C51 H50 2.7562 . . no C152 C150 3.416(6) . . no C152 O141 3.022(4) . . no C55 H12I 2.7973 . 2_546 no C56 H12I 2.9567 . 2_546 no C63 H2 2.6698 . . no C63 H17B 2.7488 . . no C63 H21 3.0177 . 1_655 no C63 H66 2.4768 . . no C65 H28C 3.0700 . 1_655 no C65 H72 2.9556 . . no C166 O162 3.044(5) . . no C66 H28C 2.9004 . 1_655 no C67 H174 3.0391 . 2_646 no C68 H174 3.0140 . 2_646 no C69 H169 3.0929 . . no C70 H176 2.9547 . 1_655 no C170 C172 3.178(6) . . no C70 H169 2.9946 . . no C71 H70 2.6387 . . no C172 O162 3.361(5) . . no C172 C117 3.545(6) . . no C72 H27B 2.8391 . . no C172 C170 3.178(6) . . no C73 H170 3.0991 . . no C73 H27B 2.9816 . . no C75 H18B 2.9240 . . no C76 H18B 2.9495 . . no C112 H12C 2.8764 . 1_655 no C114 H12I 2.5111 . . no C115 H12C 2.9901 . 1_655 no C118 H67 3.0456 . 2_656 no C119 H32A 3.0085 . 1_556 no C119 H13C 2.7874 . . no C119 H11A 3.0408 . . no C122 H152 3.0690 . . no C124 H13B 2.7203 . . no C126 H12J 3.0131 . . no C129 H13D 2.8267 . . no C129 H12A 2.9939 . . no C132 H11J 2.8490 . . no C132 H19B 3.0055 . 1_456 no C132 H12J 2.7483 . . no C133 H19B 3.0242 . 1_456 no C133 H11B 3.0504 . 2_547 no C143 H11 2.8409 . 2_646 no C143 H13A 2.9266 . . no C143 H146 2.4848 . . no C143 H101 2.5348 . . no C145 H152 2.7868 . . no C146 H17A 2.9544 . 2_646 no C147 H76 2.9844 . 2_646 no C148 H168 2.8718 . 1_455 no C148 H76 2.8741 . 2_646 no C149 H167 3.0578 . 1_455 no C151 H150 2.8069 . . no C153 H18A 3.0874 . 2_546 no C155 H29B 3.0236 . 2_546 no C156 H29B 2.9777 . 2_546 no C163 H11D 2.9474 . . no C163 H172 3.0045 . . no C163 H102 2.5497 . . no C163 H166 2.7388 . . no C163 H121 3.0734 . 1_655 no C165 H172 2.9477 . . no C165 H12D 2.9821 . 1_655 no C166 H12D 3.0057 . 1_655 no C167 H18B 3.0799 . 2_646 no C167 H12D 3.0234 . 1_655 no C168 H12D 3.0053 . 1_655 no C169 H12D 2.9706 . 1_655 no C169 H47 3.0029 . . no C170 H172 3.0514 . . no C170 H12D 2.9619 . 1_655 no C171 H11D 3.0290 . . no C171 H170 2.5359 . . no C172 H170 2.7373 . . no C172 H11D 2.7103 . . no C173 H74 3.0731 . . no C173 H11D 3.0705 . . no C175 H148 2.9624 . 2_556 no H1 C43 2.5267 . . no H1 O42 1.9656 . . no H2 C63 2.6698 . . no H2 O62 1.9564 . . no H2 H26C 2.3929 . 1_655 no H2 H53 2.5008 . 1_655 no H11 H17A 2.4852 . . no H11 H144 2.5448 . 2_656 no H11 O142 1.8947 . 2_656 no H11 C143 2.8409 . 2_656 no H11A C119 3.0408 . . no H11A H11J 2.5383 . . no H11B C133 3.0504 . 2_557 no H11D C163 2.9474 . . no H11D C173 3.0705 . . no H11D C172 2.7103 . . no H11D C171 3.0290 . . no H11E H111 2.5094 . . no H11F Mn2 3.4204 . . no H11F N113 2.8371 . . no H11G H67 2.4120 . 2_656 no H11I O101 2.7071 . . no H11I H32A 2.1838 . 1_556 no H11I C32 2.9470 . 1_556 no H11I H13A 2.4358 . . no H11J C132 2.8490 . . no H11J H11A 2.5383 . . no H11J H12I 2.5972 . . no H11J H13C 2.4606 . . no H12A H12J 2.4185 . . no H12A C129 2.9939 . . no H12B O101 2.6216 . 1_455 no H12B H102 2.5010 . 1_455 no H12C C112 2.8764 . 1_455 no H12C N111 2.7892 . 1_455 no H12C C115 2.9901 . 1_455 no H12D C170 2.9619 . 1_455 no H12D C165 2.9821 . 1_455 no H12D C166 3.0057 . 1_455 no H12D C167 3.0234 . 1_455 no H12D C168 3.0053 . 1_455 no H12D C169 2.9706 . 1_455 no H12D H121 2.5107 . . no H12E Mn2 3.4233 . . no H12I H11J 2.5972 . . no H12I C114 2.5111 . . no H12I H55 2.3838 . 2_556 no H12I C55 2.7973 . 2_556 no H12I C56 2.9567 . 2_556 no H12I N113 2.7495 . . no H12J H13D 2.1586 . . no H12J C126 3.0131 . . no H12J C132 2.7483 . . no H12J H12A 2.4185 . . no H13A O141 2.8177 . . no H13A O142 2.9191 . . no H13A C143 2.9266 . . no H13A H13G 2.5052 . . no H13A H11I 2.4358 . . no H13B C124 2.7203 . . no H13B H13E 2.4453 . . no H13B O141 2.7732 . . no H13C H11J 2.4606 . . no H13C C119 2.7874 . . no H13D H19B 2.3044 . 1_456 no H13D C19 3.0523 . 1_456 no H13D H12J 2.1586 . . no H13D C129 2.8267 . . no H13E H13B 2.4453 . . no H13F O1 2.7947 . 1_456 no H13F H19B 2.5954 . 1_456 no H13F H54 2.5753 . 1_556 no H13G H13A 2.5052 . . no H16A C19 3.0297 . . no H16A H19A 2.5341 . . no H16C C33 2.8567 . 2_655 no H16C H33A 2.4047 . 2_655 no H17A H11 2.4852 . . no H17A C146 2.9544 . 2_656 no H17B C63 2.7488 . . no H18A C153 3.0874 . 2_556 no H18B H167 2.4562 . 2_656 no H18B C167 3.0799 . 2_656 no H18B C76 2.9495 . . no H18B C75 2.9240 . . no H18C Mn1 3.1857 . . no H18C O61 2.8427 . . no H18C N13 2.8723 . . no H19A C32 2.8771 . . no H19A H16A 2.5341 . . no H19A H32B 2.4581 . . no H19B O1 2.7890 . . no H19B C132 3.0055 . 1_654 no H19B C133 3.0242 . 1_654 no H19B H13D 2.3044 . 1_654 no H19B H13F 2.5954 . 1_654 no H19B H31B 2.3998 . . no H21 O62 1.9436 . 1_455 no H21 C28 2.7864 . . no H21 C63 3.0177 . 1_455 no H21 H28C 2.5282 . . no H26A C29 3.0263 . . no H26A H29A 2.4634 . . no H26B N11 2.7636 . 1_455 no H26B C12 2.8090 . 1_455 no H26B C15 3.0457 . 1_455 no H26C O1 2.6413 . 1_455 no H26C H2 2.3929 . 1_455 no H27A Mn1 3.3594 . . no H27A O41 2.8447 . . no H27A C46 2.8868 . . no H27B C72 2.8391 . . no H27B C73 2.9816 . . no H27B H72 2.5751 . . no H27B H149 2.4965 . 2_556 no H28A H64 2.2957 . 1_455 no H28C C66 2.9004 . 1_455 no H28C N21 2.8762 . . no H28C C65 3.0700 . 1_455 no H28C H21 2.5282 . . no H29A H26A 2.4634 . . no H29A C26 3.0517 . . no H29A C32 2.7342 . . no H29A H32A 2.1461 . . no H29B C14 2.5276 . . no H29B N13 2.7346 . . no H29B C155 3.0236 . 2_556 no H29B C156 2.9777 . 2_556 no H31A H33C 2.4152 . . no H31A O41 2.8012 . . no H31A C24 2.7230 . . no H31B H33A 2.5363 . . no H31B O41 2.9179 . . no H31B H19B 2.3998 . . no H32A H29A 2.1461 . . no H32A C29 2.8166 . . no H32A C119 3.0085 . 1_554 no H32A H11I 2.1838 . 1_554 no H32B C19 2.7974 . . no H32B H19A 2.4581 . . no H33A H31B 2.5363 . . no H33A H16C 2.4047 . 2_645 no H33C H31A 2.4152 . . no H44 H56 2.4093 . . no H46 C43 2.4763 . . no H46 O41 2.5850 . . no H47 H169 2.4704 . . no H47 C169 3.0029 . . no H50 C51 2.7562 . . no H52 O41 2.7711 . . no H52 C22 2.9570 . . no H52 C27 3.0323 . . no H52 C45 2.7148 . . no H52 C50 3.0345 . . no H53 O1 2.8910 . 1_455 no H53 O62 2.9029 . 1_455 no H53 H2 2.5008 . 1_455 no H54 H13F 2.5753 . 1_554 no H55 H12I 2.3838 . 2_546 no H56 H44 2.4093 . . no H64 C28 3.0514 . 1_655 no H64 H28A 2.2957 . 1_655 no H64 H76 2.2583 . . no H66 O62 2.5704 . . no H66 C63 2.4768 . . no H67 C118 3.0456 . 2_646 no H67 H11G 2.4120 . 2_646 no H68 H147 2.5507 . 1_655 no H69 H147 2.5989 . 1_655 no H70 C71 2.6387 . . no H70 H176 2.4342 . 1_655 no H72 O61 2.8144 . . no H72 C65 2.9556 . . no H72 H27B 2.5751 . . no H73 H170 2.5509 . . no H74 C173 3.0731 . . no H76 H64 2.2583 . . no H76 C147 2.9844 . 2_656 no H76 C148 2.8741 . 2_656 no H101 O142 1.9301 . . no H101 C143 2.5348 . . no H102 O162 1.9067 . . no H102 C163 2.5497 . . no H102 H12B 2.5010 . 1_655 no H102 H153 2.5439 . 1_655 no H111 H11E 2.5094 . . no H111 O42 1.8961 . 2_656 no H111 C43 2.9107 . 2_656 no H121 O162 1.9536 . 1_455 no H121 C163 3.0734 . 1_455 no H121 H12D 2.5107 . . no H144 H156 2.3372 . . no H144 H11 2.5448 . 2_646 no H146 O141 2.5336 . . no H146 C143 2.4848 . . no H147 H68 2.5507 . 1_455 no H147 H69 2.5989 . 1_455 no H148 C175 2.9624 . 2_546 no H148 H175 2.4293 . 2_546 no H149 C27 3.0569 . 2_546 no H149 H27B 2.4965 . 2_546 no H150 C151 2.8069 . . no H150 C22 3.0327 . 2_546 no H152 O141 2.7568 . . no H152 C122 3.0690 . . no H152 C145 2.7868 . . no H153 O162 2.7105 . 1_455 no H153 H102 2.5439 . 1_455 no H156 H144 2.3372 . . no H164 H176 2.3091 . . no H166 O162 2.7260 . . no H166 C163 2.7388 . . no H167 C149 3.0578 . 1_655 no H167 C18 3.0453 . 2_646 no H167 H18B 2.4562 . 2_646 no H168 C148 2.8718 . 1_655 no H169 C69 3.0929 . . no H169 C70 2.9946 . . no H169 H47 2.4704 . . no H170 C73 3.0991 . . no H170 C171 2.5359 . . no H170 C172 2.7373 . . no H170 H73 2.5509 . . no H172 C163 3.0045 . . no H172 C165 2.9477 . . no H172 C170 3.0514 . . no H173 C47 2.9215 . 2_656 no H173 C48 2.8167 . 2_656 no H173 C49 2.8803 . 2_656 no H173 C50 3.0971 . 2_656 no H174 C67 3.0391 . 2_656 no H174 C68 3.0140 . 2_656 no H175 H148 2.4293 . 2_556 no H176 C70 2.9547 . 1_455 no H176 H70 2.4342 . 1_455 no H176 H164 2.3091 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # O1 H1 O42 0.7732 1.9656 2.736(4) 173.92 . yes O1 H2 O62 0.8070 1.9564 2.747(3) 166.11 . yes N11 H11 O142 0.8799 1.8947 2.765(4) 169.69 2_656 yes N21 H21 O62 0.8808 1.9436 2.779(4) 157.65 1_455 yes O101 H101 O142 0.7949 1.9301 2.716(3) 169.93 . yes O101 H102 O162 0.8583 1.9067 2.761(4) 173.14 . yes N111 H111 O42 0.8799 1.8961 2.771(4) 172.25 2_656 yes N121 H121 O162 0.8798 1.9536 2.796(4) 159.88 1_455 yes C46 H46 O41 0.9507 2.5850 3.027(5) 108.67 . yes C66 H66 O62 0.9512 2.5704 3.150(5) 119.50 . yes C146 H146 O141 0.9495 2.5336 3.071(5) 116.00 . yes #===END data_3.H2O _database_code_CSD 165398 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C59 H63 Mn N5 O4, H2 O' _chemical_formula_structural ? _chemical_formula_sum 'C59 H65 Mn N5 O5' _chemical_formula_weight 979.10 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Mn Mn 0.3368 0.7283 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.7431(12) _cell_length_b 15.554(2) _cell_length_c 17.412(3) _cell_angle_alpha 78.228(14) _cell_angle_beta 87.740(16) _cell_angle_gamma 84.03(2) _cell_volume 2568.7(7) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used 689 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1038 _exptl_absorpt_coefficient_mu 0.311 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoKa' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 25581 _diffrn_reflns_av_R_equivalents 0.0738 _diffrn_reflns_av_sigmaI/netI 0.0961 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 25.26 _diffrn_reflns_theta_full 25.26 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.96 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 8943 _reflns_number_gt 5694 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'DIRDIF (Beurskens et al., 1999)' _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'PLATON (Spek, 2001)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.010P)^2^+3.0P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'Patterson' _atom_sites_solution_secondary 'difmap ' _atom_sites_solution_hydrogens 'geom ' _refine_ls_hydrogen_treatment 'mixed ' _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 8943 _refine_ls_number_parameters 654 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1102 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1167 _refine_ls_wR_factor_gt 0.1019 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.719 _refine_diff_density_min -0.332 _refine_diff_density_rms 0.063 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Mn1 Mn Uani 0.26734(5) 0.41767(3) 0.23204(3) 1.000 0.0242(2) . . O41 O Uani 0.1587(2) 0.35584(15) 0.32935(13) 1.000 0.0319(8) . . O42 O Uani -0.0466(2) 0.41914(15) 0.28729(13) 1.000 0.0324(8) . . O61 O Uani 0.3379(2) 0.29891(15) 0.20234(14) 1.000 0.0377(8) . . O62 O Uani 0.1771(2) 0.24286(15) 0.14686(15) 1.000 0.0419(9) . . N11 N Uani 0.1066(3) 0.58635(19) 0.01951(18) 1.000 0.0313(10) . . N13 N Uani 0.1800(3) 0.50949(17) 0.13248(15) 1.000 0.0269(9) . . N21 N Uani 0.6763(3) 0.48478(19) 0.26745(16) 1.000 0.0294(10) . . N23 N Uani 0.4625(3) 0.46435(17) 0.24488(15) 1.000 0.0262(9) . . N30 N Uani 0.2140(3) 0.56270(17) 0.27318(15) 1.000 0.0272(9) . . C12 C Uani 0.1803(3) 0.5115(2) 0.0563(2) 1.000 0.0306(11) . . C14 C Uani 0.1073(3) 0.5877(2) 0.14472(19) 1.000 0.0264(11) . . C15 C Uani 0.0609(3) 0.6357(2) 0.0750(2) 1.000 0.0304(11) . . C16 C Uani -0.0220(4) 0.7235(2) 0.0535(2) 1.000 0.0475(14) . . C17 C Uani 0.2518(4) 0.4441(2) 0.0150(2) 1.000 0.0357(12) . . C18A C Uani 0.2778(10) 0.4695(5) -0.0701(4) 0.668(13) 0.064(3) . . C19 C Uani 0.0915(3) 0.6046(2) 0.2265(2) 1.000 0.0313(11) . . C22 C Uani 0.5912(3) 0.4266(2) 0.25376(19) 1.000 0.0262(11) . . C24 C Uani 0.4670(3) 0.5512(2) 0.25337(19) 1.000 0.0265(11) . . C25 C Uani 0.5977(3) 0.5651(2) 0.2672(2) 1.000 0.0307(12) . . C26 C Uani 0.6606(4) 0.6446(2) 0.2793(2) 1.000 0.0442(14) . . C27 C Uani 0.6362(3) 0.3325(2) 0.2538(2) 1.000 0.0323(11) . . C28 C Uani 0.5886(4) 0.2736(2) 0.3291(2) 1.000 0.0397(12) . . C29 C Uani 0.3359(3) 0.6121(2) 0.2456(2) 1.000 0.0275(11) . . C31 C Uani 0.1840(3) 0.5590(2) 0.35775(19) 1.000 0.0322(12) . . C32 C Uani 0.2989(4) 0.5083(3) 0.41108(19) 1.000 0.0391(12) . . C33 C Uani 0.2581(4) 0.5001(3) 0.4976(2) 1.000 0.0524(16) . . C43 C Uani 0.0294(3) 0.3689(2) 0.3376(2) 1.000 0.0256(11) . . C44 C Uani -0.0371(3) 0.3245(2) 0.41443(18) 1.000 0.0251(11) . . C45 C Uani -0.0023(3) 0.2233(2) 0.44869(18) 1.000 0.0238(10) . . C46 C Uani -0.0654(3) 0.1694(2) 0.39613(19) 1.000 0.0236(11) . . C47 C Uani -0.1419(3) 0.0985(2) 0.4268(2) 1.000 0.0309(12) . . C48 C Uani -0.1993(3) 0.0526(2) 0.3784(2) 1.000 0.0336(12) . . C49 C Uani -0.1822(3) 0.0756(2) 0.2979(2) 1.000 0.0322(11) . . C50 C Uani -0.1042(3) 0.1437(2) 0.2664(2) 1.000 0.0282(11) . . C51 C Uani -0.0452(3) 0.1894(2) 0.31499(19) 1.000 0.0262(11) . . C52 C Uani -0.0716(3) 0.2046(2) 0.53165(19) 1.000 0.0256(11) . . C53 C Uani -0.2114(3) 0.2312(2) 0.54199(19) 1.000 0.0268(11) . . C54 C Uani -0.2773(3) 0.2105(2) 0.6144(2) 1.000 0.0337(11) . . C55 C Uani -0.2058(4) 0.1625(2) 0.6790(2) 1.000 0.0369(14) . . C56 C Uani -0.0684(4) 0.1363(3) 0.6698(2) 1.000 0.0434(14) . . C57 C Uani -0.0025(3) 0.1571(2) 0.5972(2) 1.000 0.0383(11) . . C58 C Uani 0.1549(3) 0.1977(2) 0.45597(18) 1.000 0.0266(11) . . C59 C Uani 0.2361(3) 0.2498(2) 0.48803(19) 1.000 0.0340(12) . . C60 C Uani 0.3762(4) 0.2267(3) 0.4977(2) 1.000 0.0448(14) . . C61 C Uani 0.4380(4) 0.1501(3) 0.4778(2) 1.000 0.0471(14) . . C62 C Uani 0.3600(4) 0.0979(3) 0.4470(2) 1.000 0.0426(14) . . C63 C Uani 0.2182(3) 0.1217(2) 0.43561(19) 1.000 0.0328(11) . . C73 C Uani 0.2840(3) 0.2357(2) 0.1848(2) 1.000 0.0272(11) . . C74 C Uani 0.3565(3) 0.1430(2) 0.21636(18) 1.000 0.0251(11) . . C75 C Uani 0.4076(3) 0.0868(2) 0.15402(18) 1.000 0.0231(10) . . C76 C Uani 0.2932(3) 0.0398(2) 0.12626(18) 1.000 0.0240(11) . . C77 C Uani 0.3262(4) -0.0224(3) 0.0799(2) 1.000 0.0409(14) . . C78 C Uani 0.2263(4) -0.0685(3) 0.0569(2) 1.000 0.0438(16) . . C79 C Uani 0.0906(4) -0.0530(2) 0.0787(2) 1.000 0.0415(14) . . C80 C Uani 0.0567(4) 0.0072(3) 0.1255(2) 1.000 0.0432(16) . . C81 C Uani 0.1564(3) 0.0530(2) 0.1492(2) 1.000 0.0370(14) . . C82 C Uani 0.5177(3) 0.0123(2) 0.19106(19) 1.000 0.0245(11) . . C83 C Uani 0.5039(3) -0.0316(2) 0.2679(2) 1.000 0.0303(11) . . C84 C Uani 0.5985(4) -0.1019(2) 0.3005(2) 1.000 0.0379(12) . . C85 C Uani 0.7073(4) -0.1305(2) 0.2560(2) 1.000 0.0401(14) . . C86 C Uani 0.7212(3) -0.0885(2) 0.1791(2) 1.000 0.0384(14) . . C87 C Uani 0.6277(3) -0.0172(2) 0.1466(2) 1.000 0.0319(12) . . C88 C Uani 0.4735(3) 0.1521(2) 0.08733(19) 1.000 0.0249(11) . . C89 C Uani 0.5883(3) 0.1911(2) 0.1042(2) 1.000 0.0311(12) . . C90 C Uani 0.6436(4) 0.2570(2) 0.0504(2) 1.000 0.0408(14) . . C91 C Uani 0.5878(4) 0.2840(3) -0.0224(2) 1.000 0.0506(17) . . C92 C Uani 0.4773(4) 0.2451(3) -0.0418(2) 1.000 0.0491(16) . . C93 C Uani 0.4187(4) 0.1794(2) 0.0129(2) 1.000 0.0362(12) . . C18B C Uiso 0.3647(16) 0.4896(9) -0.0379(9) 0.332(13) 0.050(5) . . O94 O Uani 0.9525(3) 0.35696(18) 0.13715(15) 1.000 0.0376(9) . . H16A H Uiso -0.04490 0.74710 0.10100 1.000 0.0710 calc R H16B H Uiso -0.10720 0.71660 0.02830 1.000 0.0710 calc R H16C H Uiso 0.03200 0.76440 0.01720 1.000 0.0710 calc R H17A H Uiso 0.34190 0.42370 0.04030 0.668(13) 0.0430 calc R H17B H Uiso 0.19670 0.39290 0.02420 0.668(13) 0.0430 calc R H18A H Uiso 0.19010 0.47790 -0.09770 0.668(13) 0.0960 calc R H18B H Uiso 0.33870 0.42290 -0.08780 0.668(13) 0.0960 calc R H18C H Uiso 0.32180 0.52470 -0.08160 0.668(13) 0.0960 calc R H19A H Uiso 0.08170 0.66890 0.22470 1.000 0.0370 calc R H19B H Uiso 0.00720 0.58020 0.25170 1.000 0.0370 calc R H21 H Uiso 0.778(4) 0.466(2) 0.2798(19) 1.000 0.0440 . . H26A H Uiso 0.72370 0.66370 0.23530 1.000 0.0660 calc R H26B H Uiso 0.71190 0.63010 0.32830 1.000 0.0660 calc R H26C H Uiso 0.58760 0.69220 0.28220 1.000 0.0660 calc R H27A H Uiso 0.73810 0.32420 0.24920 1.000 0.0380 calc R H27B H Uiso 0.59730 0.31540 0.20810 1.000 0.0380 calc R H28A H Uiso 0.62320 0.29240 0.37450 1.000 0.0600 calc R H28B H Uiso 0.62450 0.21220 0.32960 1.000 0.0600 calc R H28C H Uiso 0.48750 0.27820 0.33160 1.000 0.0600 calc R H29A H Uiso 0.34200 0.65800 0.27690 1.000 0.0330 calc R H29B H Uiso 0.32400 0.64190 0.19000 1.000 0.0330 calc R H31A H Uiso 0.09750 0.53080 0.37220 1.000 0.0390 calc R H31B H Uiso 0.16850 0.62000 0.36700 1.000 0.0390 calc R H32A H Uiso 0.31980 0.44860 0.39930 1.000 0.0470 calc R H32B H Uiso 0.38360 0.53920 0.40020 1.000 0.0470 calc R H33A H Uiso 0.24400 0.55900 0.51030 1.000 0.0790 calc R H33B H Uiso 0.33160 0.46460 0.53000 1.000 0.0790 calc R H33C H Uiso 0.17230 0.47160 0.50810 1.000 0.0790 calc R H44A H Uiso -0.13830 0.33470 0.40780 1.000 0.0300 calc R H44B H Uiso -0.01470 0.35650 0.45520 1.000 0.0300 calc R H47 H Uiso -0.15450 0.08170 0.48200 1.000 0.0370 calc R H48 H Uiso -0.25110 0.00480 0.40050 1.000 0.0400 calc R H49 H Uiso -0.22380 0.04480 0.26460 1.000 0.0380 calc R H50 H Uiso -0.09090 0.15950 0.21120 1.000 0.0340 calc R H51 H Uiso 0.01020 0.23520 0.29260 1.000 0.0320 calc R H53 H Uiso -0.26240 0.26410 0.49840 1.000 0.0320 calc R H54 H Uiso -0.37240 0.22940 0.61990 1.000 0.0400 calc R H55 H Uiso -0.25100 0.14790 0.72860 1.000 0.0440 calc R H56 H Uiso -0.01780 0.10370 0.71360 1.000 0.0520 calc R H57 H Uiso 0.09280 0.13820 0.59230 1.000 0.0460 calc R H59 H Uiso 0.19450 0.30180 0.50340 1.000 0.0410 calc R H60 H Uiso 0.43040 0.26380 0.51830 1.000 0.0540 calc R H61 H Uiso 0.53390 0.13390 0.48550 1.000 0.0560 calc R H62 H Uiso 0.40200 0.04510 0.43310 1.000 0.0520 calc R H63 H Uiso 0.16520 0.08510 0.41370 1.000 0.0390 calc R H74A H Uiso 0.29200 0.10940 0.25330 1.000 0.0300 calc R H74B H Uiso 0.43710 0.14960 0.24680 1.000 0.0300 calc R H77 H Uiso 0.41940 -0.03370 0.06370 1.000 0.0490 calc R H78 H Uiso 0.25190 -0.11120 0.02560 1.000 0.0530 calc R H79 H Uiso 0.02160 -0.08340 0.06170 1.000 0.0500 calc R H80 H Uiso -0.03660 0.01770 0.14190 1.000 0.0520 calc R H81 H Uiso 0.13030 0.09440 0.18170 1.000 0.0450 calc R H83 H Uiso 0.42850 -0.01360 0.29910 1.000 0.0370 calc R H84 H Uiso 0.58780 -0.13030 0.35390 1.000 0.0450 calc R H85 H Uiso 0.77160 -0.17850 0.27820 1.000 0.0480 calc R H86 H Uiso 0.79520 -0.10810 0.14770 1.000 0.0460 calc R H87 H Uiso 0.63950 0.01140 0.09350 1.000 0.0380 calc R H89 H Uiso 0.62950 0.17170 0.15410 1.000 0.0370 calc R H90 H Uiso 0.72030 0.28360 0.06400 1.000 0.0490 calc R H91 H Uiso 0.62540 0.32950 -0.05950 1.000 0.0600 calc R H92 H Uiso 0.44020 0.26290 -0.09290 1.000 0.0590 calc R H93 H Uiso 0.34150 0.15350 -0.00090 1.000 0.0440 calc R H11 H Uiso 0.087(4) 0.604(2) -0.032(2) 1.000 0.0470 . . H17C H Uiso 0.18580 0.42300 -0.01700 0.332(13) 0.0430 calc R H17D H Uiso 0.29350 0.39300 0.05330 0.332(13) 0.0430 calc R H18D H Uiso 0.32270 0.54250 -0.07290 0.332(13) 0.0750 calc R H18E H Uiso 0.41030 0.44890 -0.06920 0.332(13) 0.0750 calc R H18F H Uiso 0.43280 0.50640 -0.00510 0.332(13) 0.0750 calc R H94A H Uiso 1.028(4) 0.324(3) 0.132(2) 1.000 0.0560 . . H94B H Uiso 0.949(4) 0.384(3) 0.174(2) 1.000 0.0560 . . 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 0.0235(3) 0.0209(3) 0.0270(3) -0.0020(2) 0.0011(2) -0.0027(2) O41 0.0239(13) 0.0318(14) 0.0363(14) 0.0018(11) 0.0027(11) -0.0043(10) O42 0.0290(13) 0.0310(14) 0.0329(14) 0.0037(12) -0.0050(11) -0.0008(11) O61 0.0396(14) 0.0254(14) 0.0507(16) -0.0136(13) 0.0009(12) -0.0035(12) O62 0.0339(14) 0.0311(15) 0.0579(18) -0.0033(13) -0.0109(13) 0.0029(12) N11 0.0351(17) 0.0285(18) 0.0280(17) 0.0032(15) -0.0067(15) -0.0073(14) N13 0.0400(17) 0.0165(15) 0.0215(16) 0.0000(12) 0.0094(13) -0.0018(13) N21 0.0223(15) 0.0321(18) 0.0342(17) -0.0065(14) 0.0000(14) -0.0044(14) N23 0.0236(15) 0.0249(17) 0.0309(17) -0.0076(13) 0.0021(13) -0.0030(12) N30 0.0256(15) 0.0276(17) 0.0270(16) -0.0037(13) 0.0033(13) -0.0015(12) C12 0.0293(19) 0.026(2) 0.035(2) 0.0008(17) -0.0031(17) -0.0087(16) C14 0.0250(18) 0.0212(19) 0.033(2) -0.0046(17) 0.0010(16) -0.0041(15) C15 0.0265(19) 0.026(2) 0.036(2) 0.0009(18) -0.0049(17) -0.0026(15) C16 0.052(2) 0.030(2) 0.057(3) -0.001(2) -0.017(2) 0.0033(19) C17 0.036(2) 0.042(2) 0.030(2) -0.0091(18) 0.0029(17) -0.0052(17) C18A 0.097(7) 0.056(5) 0.027(4) -0.001(3) 0.009(4) 0.033(4) C19 0.0260(19) 0.027(2) 0.040(2) -0.0065(17) -0.0005(17) 0.0010(15) C22 0.0240(19) 0.028(2) 0.026(2) -0.0032(16) 0.0034(15) -0.0055(16) C24 0.0290(19) 0.025(2) 0.0254(19) -0.0038(16) 0.0009(15) -0.0048(15) C25 0.029(2) 0.028(2) 0.035(2) -0.0055(17) -0.0011(16) -0.0042(16) C26 0.043(2) 0.034(2) 0.059(3) -0.013(2) -0.004(2) -0.0117(18) C27 0.0245(18) 0.030(2) 0.041(2) -0.0059(18) -0.0002(16) 0.0007(15) C28 0.040(2) 0.033(2) 0.042(2) 0.0022(19) -0.0045(18) -0.0024(17) C29 0.0281(18) 0.024(2) 0.030(2) -0.0046(16) 0.0017(16) -0.0036(15) C31 0.037(2) 0.028(2) 0.032(2) -0.0084(17) 0.0062(17) -0.0029(16) C32 0.044(2) 0.045(2) 0.027(2) -0.0061(18) 0.0016(18) -0.0020(19) C33 0.068(3) 0.053(3) 0.035(2) -0.010(2) 0.000(2) 0.002(2) C43 0.0253(19) 0.0210(19) 0.033(2) -0.0093(17) 0.0017(17) -0.0073(15) C44 0.0235(17) 0.027(2) 0.0252(19) -0.0052(16) -0.0001(15) -0.0039(14) C45 0.0251(17) 0.0244(19) 0.0198(18) -0.0006(15) 0.0025(15) -0.0018(14) C46 0.0224(17) 0.0212(19) 0.0249(19) -0.0015(15) -0.0005(15) 0.0020(14) C47 0.038(2) 0.025(2) 0.027(2) -0.0007(17) 0.0056(17) -0.0022(16) C48 0.036(2) 0.023(2) 0.042(2) -0.0065(18) 0.0050(18) -0.0063(16) C49 0.0312(19) 0.030(2) 0.037(2) -0.0108(18) -0.0023(17) -0.0017(16) C50 0.0301(19) 0.026(2) 0.0265(19) -0.0038(16) 0.0008(16) 0.0025(16) C51 0.0232(18) 0.024(2) 0.030(2) -0.0027(16) 0.0023(15) -0.0019(15) C52 0.0255(18) 0.027(2) 0.0244(19) -0.0034(16) 0.0007(15) -0.0069(15) C53 0.0222(18) 0.034(2) 0.0242(19) -0.0037(16) -0.0012(15) -0.0062(15) C54 0.0239(19) 0.044(2) 0.035(2) -0.0109(19) 0.0065(17) -0.0085(17) C55 0.038(2) 0.048(3) 0.025(2) -0.0056(18) 0.0073(18) -0.0117(18) C56 0.036(2) 0.057(3) 0.029(2) 0.0097(19) 0.0004(18) -0.0033(19) C57 0.0272(19) 0.048(2) 0.033(2) 0.0035(19) 0.0051(17) 0.0020(17) C58 0.0216(17) 0.035(2) 0.0201(18) 0.0020(16) 0.0015(15) -0.0035(16) C59 0.032(2) 0.036(2) 0.030(2) 0.0036(17) -0.0025(17) -0.0041(17) C60 0.033(2) 0.056(3) 0.040(2) 0.008(2) -0.0062(19) -0.013(2) C61 0.029(2) 0.067(3) 0.034(2) 0.011(2) 0.0001(19) 0.005(2) C62 0.035(2) 0.053(3) 0.033(2) -0.002(2) 0.0051(19) 0.012(2) C63 0.0286(19) 0.038(2) 0.028(2) -0.0012(17) 0.0016(16) 0.0031(17) C73 0.0266(19) 0.024(2) 0.031(2) -0.0071(17) 0.0070(17) -0.0024(16) C74 0.0261(18) 0.0226(19) 0.0275(19) -0.0066(16) -0.0010(15) -0.0033(14) C75 0.0255(17) 0.0203(18) 0.0236(18) -0.0062(15) 0.0037(15) -0.0009(14) C76 0.0232(18) 0.0248(19) 0.0231(19) -0.0021(16) -0.0007(15) -0.0029(14) C77 0.030(2) 0.053(3) 0.047(2) -0.028(2) 0.0031(18) -0.0044(18) C78 0.042(2) 0.051(3) 0.047(3) -0.030(2) -0.001(2) -0.005(2) C79 0.037(2) 0.041(2) 0.052(3) -0.018(2) -0.0014(19) -0.0117(18) C80 0.028(2) 0.045(3) 0.062(3) -0.022(2) 0.0073(19) -0.0100(18) C81 0.033(2) 0.031(2) 0.052(3) -0.0205(19) 0.0060(19) -0.0051(17) C82 0.0243(18) 0.0201(19) 0.031(2) -0.0080(16) -0.0006(16) -0.0054(14) C83 0.0290(19) 0.023(2) 0.037(2) -0.0016(17) -0.0006(16) -0.0024(15) C84 0.045(2) 0.027(2) 0.040(2) 0.0022(18) -0.0113(19) -0.0095(18) C85 0.036(2) 0.022(2) 0.061(3) -0.003(2) -0.018(2) -0.0009(17) C86 0.0249(19) 0.030(2) 0.064(3) -0.019(2) -0.0033(19) 0.0002(16) C87 0.034(2) 0.028(2) 0.035(2) -0.0088(17) -0.0006(17) -0.0042(16) C88 0.0286(18) 0.0214(19) 0.0246(19) -0.0071(15) 0.0067(15) 0.0004(15) C89 0.033(2) 0.026(2) 0.034(2) -0.0044(17) 0.0025(17) -0.0062(16) C90 0.043(2) 0.034(2) 0.046(3) -0.008(2) 0.017(2) -0.0135(18) C91 0.058(3) 0.043(3) 0.045(3) 0.003(2) 0.025(2) -0.012(2) C92 0.056(3) 0.055(3) 0.027(2) 0.007(2) 0.007(2) 0.004(2) C93 0.035(2) 0.042(2) 0.029(2) -0.0033(18) 0.0005(17) -0.0001(17) O94 0.0341(14) 0.0443(18) 0.0311(15) -0.0039(13) -0.0038(13) 0.0049(12) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O41 2.079(2) . . yes Mn1 O61 2.061(2) . . yes Mn1 N13 2.150(3) . . yes Mn1 N23 2.140(3) . . yes O41 C43 1.262(4) . . yes O42 C43 1.256(4) . . yes O61 C73 1.256(4) . . yes O62 C73 1.238(4) . . yes O94 H94A 0.86(4) . . no O94 H94B 0.83(4) . . no N11 C12 1.356(4) . . yes N11 C15 1.385(4) . . yes N13 C14 1.393(4) . . yes N13 C12 1.320(4) . . yes N21 C25 1.395(4) . . yes N21 C22 1.350(4) . . yes N23 C24 1.394(4) . . yes N23 C22 1.329(4) . . yes N30 C31 1.481(4) . . yes N30 C19 1.486(4) . . yes N30 C29 1.492(4) . . yes N11 H11 0.90(3) . . no N21 H21 1.02(4) . . no C12 C17 1.489(5) . . no C14 C15 1.356(5) . . no C14 C19 1.499(5) . . no C15 C16 1.498(5) . . no C17 C18B 1.541(16) . . no C17 C18A 1.472(8) . . no C22 C27 1.483(4) . . no C24 C29 1.502(4) . . no C24 C25 1.352(4) . . no C25 C26 1.491(5) . . no C27 C28 1.524(5) . . no C31 C32 1.529(5) . . no C32 C33 1.526(5) . . no C43 C44 1.528(5) . . no C44 C45 1.572(4) . . no C45 C58 1.545(4) . . no C45 C52 1.555(4) . . no C45 C46 1.544(4) . . no C46 C51 1.394(5) . . no C46 C47 1.399(4) . . no C47 C48 1.378(5) . . no C48 C49 1.382(5) . . no C49 C50 1.378(4) . . no C50 C51 1.386(4) . . no C52 C53 1.397(4) . . no C52 C57 1.384(5) . . no C53 C54 1.385(5) . . no C54 C55 1.385(5) . . no C55 C56 1.371(6) . . no C56 C57 1.388(5) . . no C58 C59 1.395(4) . . no C58 C63 1.380(4) . . no C59 C60 1.383(5) . . no C60 C61 1.380(6) . . no C61 C62 1.365(6) . . no C62 C63 1.404(5) . . no C73 C74 1.541(4) . . no C74 C75 1.563(4) . . no C75 C82 1.549(4) . . no C75 C88 1.545(4) . . no C75 C76 1.538(4) . . no C76 C77 1.387(5) . . no C76 C81 1.383(4) . . no C77 C78 1.384(6) . . no C78 C79 1.372(6) . . no C79 C80 1.370(5) . . no C80 C81 1.385(5) . . no C82 C87 1.391(4) . . no C82 C83 1.381(5) . . no C83 C84 1.395(5) . . no C84 C85 1.378(5) . . no C85 C86 1.373(5) . . no C86 C87 1.398(4) . . no C88 C93 1.388(5) . . no C88 C89 1.395(4) . . no C89 C90 1.379(5) . . no C90 C91 1.367(5) . . no C91 C92 1.374(6) . . no C92 C93 1.400(5) . . no C16 H16C 0.9800 . . no C16 H16A 0.9802 . . no C16 H16B 0.9796 . . no C17 H17C 0.9892 . . no C17 H17D 0.9897 . . no C17 H17B 0.9890 . . no C17 H17A 0.9904 . . no C18A H18B 0.9796 . . no C18A H18C 0.9801 . . no C18A H18A 0.9807 . . no C18B H18F 0.9806 . . no C18B H18D 0.9802 . . no C18B H18E 0.9789 . . no C19 H19B 0.9898 . . no C19 H19A 0.9889 . . no C26 H26A 0.9804 . . no C26 H26C 0.9795 . . no C26 H26B 0.9799 . . no C27 H27B 0.9893 . . no C27 H27A 0.9900 . . no C28 H28A 0.9797 . . no C28 H28B 0.9807 . . no C28 H28C 0.9801 . . no C29 H29B 0.9900 . . no C29 H29A 0.9901 . . no C31 H31B 0.9897 . . no C31 H31A 0.9905 . . no C32 H32A 0.9904 . . no C32 H32B 0.9904 . . no C33 H33A 0.9804 . . no C33 H33B 0.9790 . . no C33 H33C 0.9802 . . no C44 H44B 0.9891 . . no C44 H44A 0.9898 . . no C47 H47 0.9498 . . no C48 H48 0.9495 . . no C49 H49 0.9499 . . no C50 H50 0.9494 . . no C51 H51 0.9491 . . no C53 H53 0.9504 . . no C54 H54 0.9497 . . no C55 H55 0.9498 . . no C56 H56 0.9496 . . no C57 H57 0.9503 . . no C59 H59 0.9496 . . no C60 H60 0.9504 . . no C61 H61 0.9495 . . no C62 H62 0.9507 . . no C63 H63 0.9495 . . no C74 H74B 0.9899 . . no C74 H74A 0.9905 . . no C77 H77 0.9497 . . no C78 H78 0.9502 . . no C79 H79 0.9498 . . no C80 H80 0.9499 . . no C81 H81 0.9502 . . no C83 H83 0.9492 . . no C84 H84 0.9512 . . no C85 H85 0.9504 . . no C86 H86 0.9502 . . no C87 H87 0.9489 . . no C89 H89 0.9500 . . no C90 H90 0.9508 . . no C91 H91 0.9493 . . no C92 H92 0.9503 . . no C93 H93 0.9500 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O41 Mn1 O61 92.17(9) . . . yes O41 Mn1 N13 126.09(10) . . . yes O41 Mn1 N23 120.79(9) . . . yes O61 Mn1 N13 111.00(10) . . . yes O61 Mn1 N23 98.56(10) . . . yes N13 Mn1 N23 103.57(11) . . . yes Mn1 O41 C43 123.2(2) . . . yes Mn1 O61 C73 136.1(2) . . . yes H94A O94 H94B 116(4) . . . no C12 N11 C15 108.5(3) . . . yes Mn1 N13 C12 134.4(2) . . . yes Mn1 N13 C14 118.5(2) . . . yes C12 N13 C14 107.1(3) . . . yes C22 N21 C25 108.0(3) . . . yes Mn1 N23 C22 134.4(2) . . . yes C22 N23 C24 106.0(3) . . . yes Mn1 N23 C24 119.4(2) . . . yes C19 N30 C29 109.7(2) . . . yes C19 N30 C31 110.0(2) . . . yes C29 N30 C31 111.7(2) . . . yes C15 N11 H11 123(2) . . . no C12 N11 H11 129(2) . . . no C25 N21 H21 130.4(18) . . . no C22 N21 H21 121.4(18) . . . no N11 C12 C17 124.0(3) . . . yes N11 C12 N13 109.6(3) . . . yes N13 C12 C17 126.4(3) . . . yes C15 C14 C19 131.7(3) . . . no N13 C14 C15 109.1(3) . . . yes N13 C14 C19 119.1(3) . . . yes N11 C15 C16 122.2(3) . . . yes N11 C15 C14 105.7(3) . . . yes C14 C15 C16 132.1(3) . . . no C12 C17 C18A 118.3(4) . . . no C12 C17 C18B 106.6(6) . . . no N30 C19 C14 110.0(2) . . . yes N23 C22 C27 125.6(3) . . . yes N21 C22 N23 110.5(3) . . . yes N21 C22 C27 123.7(3) . . . yes N23 C24 C25 110.0(3) . . . yes N23 C24 C29 118.9(3) . . . yes C25 C24 C29 131.1(3) . . . no C24 C25 C26 132.5(3) . . . no N21 C25 C24 105.5(3) . . . yes N21 C25 C26 122.0(3) . . . yes C22 C27 C28 110.7(3) . . . no N30 C29 C24 111.1(3) . . . yes N30 C31 C32 113.7(3) . . . yes C31 C32 C33 111.6(3) . . . no O41 C43 O42 123.4(3) . . . yes O42 C43 C44 118.3(3) . . . yes O41 C43 C44 118.2(3) . . . yes C43 C44 C45 121.0(3) . . . no C44 C45 C46 109.3(2) . . . no C46 C45 C58 110.6(2) . . . no C46 C45 C52 109.2(2) . . . no C44 C45 C52 106.5(2) . . . no C52 C45 C58 109.3(2) . . . no C44 C45 C58 111.9(2) . . . no C45 C46 C51 120.3(3) . . . no C47 C46 C51 117.3(3) . . . no C45 C46 C47 122.4(3) . . . no C46 C47 C48 121.2(3) . . . no C47 C48 C49 120.5(3) . . . no C48 C49 C50 119.3(3) . . . no C49 C50 C51 120.2(3) . . . no C46 C51 C50 121.3(3) . . . no C53 C52 C57 116.8(3) . . . no C45 C52 C57 122.7(3) . . . no C45 C52 C53 120.4(3) . . . no C52 C53 C54 121.4(3) . . . no C53 C54 C55 120.6(3) . . . no C54 C55 C56 118.6(3) . . . no C55 C56 C57 120.7(3) . . . no C52 C57 C56 121.9(3) . . . no C59 C58 C63 118.0(3) . . . no C45 C58 C59 119.7(3) . . . no C45 C58 C63 122.2(3) . . . no C58 C59 C60 120.9(3) . . . no C59 C60 C61 120.5(4) . . . no C60 C61 C62 119.4(4) . . . no C61 C62 C63 120.4(4) . . . no C58 C63 C62 120.7(3) . . . no O61 C73 C74 115.9(3) . . . yes O62 C73 C74 119.1(3) . . . yes O61 C73 O62 125.0(3) . . . yes C73 C74 C75 116.6(3) . . . no C76 C75 C88 113.6(3) . . . no C74 C75 C76 113.5(2) . . . no C76 C75 C82 105.5(2) . . . no C82 C75 C88 110.2(2) . . . no C74 C75 C82 109.2(2) . . . no C74 C75 C88 104.8(2) . . . no C75 C76 C81 122.7(3) . . . no C75 C76 C77 120.2(3) . . . no C77 C76 C81 117.1(3) . . . no C76 C77 C78 121.4(4) . . . no C77 C78 C79 120.6(4) . . . no C78 C79 C80 118.6(4) . . . no C79 C80 C81 121.0(4) . . . no C76 C81 C80 121.2(3) . . . no C75 C82 C83 120.8(3) . . . no C75 C82 C87 121.3(3) . . . no C83 C82 C87 117.7(3) . . . no C82 C83 C84 121.3(3) . . . no C83 C84 C85 120.6(3) . . . no C84 C85 C86 118.9(3) . . . no C85 C86 C87 120.7(3) . . . no C82 C87 C86 120.9(3) . . . no C75 C88 C89 118.4(3) . . . no C89 C88 C93 117.8(3) . . . no C75 C88 C93 123.6(3) . . . no C88 C89 C90 121.8(3) . . . no C89 C90 C91 119.9(3) . . . no C90 C91 C92 119.9(4) . . . no C91 C92 C93 120.7(3) . . . no C88 C93 C92 119.9(3) . . . no C15 C16 H16B 109.57 . . . no C15 C16 H16C 109.48 . . . no H16A C16 H16B 109.50 . . . no H16A C16 H16C 109.37 . . . no H16B C16 H16C 109.47 . . . no C15 C16 H16A 109.44 . . . no C12 C17 H17A 107.69 . . . no C12 C17 H17C 110.40 . . . no C12 C17 H17D 110.48 . . . no C18A C17 H17A 107.70 . . . no C18A C17 H17B 107.77 . . . no H17A C17 H17B 107.14 . . . no C18B C17 H17C 110.38 . . . no C12 C17 H17B 107.74 . . . no H17C C17 H17D 108.64 . . . no C18B C17 H17D 110.38 . . . no C17 C18A H18B 109.54 . . . no C17 C18A H18C 109.51 . . . no H18A C18A H18B 109.40 . . . no H18A C18A H18C 109.40 . . . no H18B C18A H18C 109.46 . . . no C17 C18A H18A 109.52 . . . no H18D C18B H18F 109.49 . . . no H18E C18B H18F 109.51 . . . no H18D C18B H18E 109.50 . . . no C17 C18B H18D 109.46 . . . no C17 C18B H18E 109.49 . . . no C17 C18B H18F 109.38 . . . no N30 C19 H19A 109.69 . . . no N30 C19 H19B 109.65 . . . no C14 C19 H19A 109.63 . . . no C14 C19 H19B 109.68 . . . no H19A C19 H19B 108.17 . . . no H26B C26 H26C 109.51 . . . no C25 C26 H26A 109.45 . . . no C25 C26 H26B 109.49 . . . no C25 C26 H26C 109.43 . . . no H26A C26 H26B 109.44 . . . no H26A C26 H26C 109.50 . . . no C22 C27 H27A 109.48 . . . no C22 C27 H27B 109.59 . . . no C28 C27 H27A 109.44 . . . no C28 C27 H27B 109.46 . . . no H27A C27 H27B 108.16 . . . no C27 C28 H28A 109.54 . . . no C27 C28 H28B 109.45 . . . no C27 C28 H28C 109.47 . . . no H28A C28 H28C 109.48 . . . no H28B C28 H28C 109.46 . . . no H28A C28 H28B 109.44 . . . no H29A C29 H29B 108.04 . . . no C24 C29 H29B 109.43 . . . no N30 C29 H29A 109.38 . . . no N30 C29 H29B 109.42 . . . no C24 C29 H29A 109.46 . . . no N30 C31 H31A 108.85 . . . no N30 C31 H31B 108.76 . . . no C32 C31 H31A 108.85 . . . no C32 C31 H31B 108.87 . . . no H31A C31 H31B 107.65 . . . no C31 C32 H32A 109.30 . . . no C31 C32 H32B 109.31 . . . no C33 C32 H32A 109.34 . . . no C33 C32 H32B 109.36 . . . no H32A C32 H32B 107.89 . . . no H33B C33 H33C 109.53 . . . no C32 C33 H33A 109.49 . . . no C32 C33 H33B 109.48 . . . no C32 C33 H33C 109.54 . . . no H33A C33 H33B 109.45 . . . no H33A C33 H33C 109.34 . . . no C43 C44 H44A 107.13 . . . no C43 C44 H44B 107.11 . . . no C45 C44 H44A 106.98 . . . no C45 C44 H44B 107.09 . . . no H44A C44 H44B 106.80 . . . no C46 C47 H47 119.38 . . . no C48 C47 H47 119.41 . . . no C47 C48 H48 119.77 . . . no C49 C48 H48 119.69 . . . no C48 C49 H49 120.37 . . . no C50 C49 H49 120.30 . . . no C49 C50 H50 119.94 . . . no C51 C50 H50 119.82 . . . no C50 C51 H51 119.36 . . . no C46 C51 H51 119.30 . . . no C54 C53 H53 119.29 . . . no C52 C53 H53 119.30 . . . no C53 C54 H54 119.77 . . . no C55 C54 H54 119.59 . . . no C54 C55 H55 120.74 . . . no C56 C55 H55 120.67 . . . no C55 C56 H56 119.61 . . . no C57 C56 H56 119.69 . . . no C52 C57 H57 118.97 . . . no C56 C57 H57 119.13 . . . no C60 C59 H59 119.62 . . . no C58 C59 H59 119.50 . . . no C59 C60 H60 119.76 . . . no C61 C60 H60 119.70 . . . no C62 C61 H61 120.35 . . . no C60 C61 H61 120.26 . . . no C61 C62 H62 119.78 . . . no C63 C62 H62 119.77 . . . no C58 C63 H63 119.62 . . . no C62 C63 H63 119.65 . . . no C73 C74 H74A 108.15 . . . no C73 C74 H74B 108.14 . . . no C75 C74 H74A 108.20 . . . no C75 C74 H74B 108.09 . . . no H74A C74 H74B 107.32 . . . no C76 C77 H77 119.29 . . . no C78 C77 H77 119.28 . . . no C79 C78 H78 119.67 . . . no C77 C78 H78 119.69 . . . no C78 C79 H79 120.68 . . . no C80 C79 H79 120.70 . . . no C81 C80 H80 119.54 . . . no C79 C80 H80 119.50 . . . no C76 C81 H81 119.39 . . . no C80 C81 H81 119.38 . . . no C82 C83 H83 119.32 . . . no C84 C83 H83 119.40 . . . no C83 C84 H84 119.68 . . . no C85 C84 H84 119.76 . . . no C84 C85 H85 120.52 . . . no C86 C85 H85 120.58 . . . no C87 C86 H86 119.71 . . . no C85 C86 H86 119.61 . . . no C82 C87 H87 119.63 . . . no C86 C87 H87 119.49 . . . no C90 C89 H89 119.15 . . . no C88 C89 H89 119.07 . . . no C89 C90 H90 120.00 . . . no C91 C90 H90 120.14 . . . no C90 C91 H91 120.07 . . . no C92 C91 H91 120.06 . . . no C91 C92 H92 119.73 . . . no C93 C92 H92 119.57 . . . no C88 C93 H93 120.04 . . . no C92 C93 H93 120.01 . . . no 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 O61 Mn1 O41 C43 -118.9(2) . . . . no N13 Mn1 O41 C43 -0.8(3) . . . . no N23 Mn1 O41 C43 139.8(2) . . . . no O41 Mn1 O61 C73 59.7(3) . . . . no N13 Mn1 O61 C73 -70.5(3) . . . . no N23 Mn1 O61 C73 -178.7(3) . . . . no O41 Mn1 N13 C12 -121.4(3) . . . . no O41 Mn1 N13 C14 60.4(3) . . . . no O61 Mn1 N13 C12 -12.2(3) . . . . no O61 Mn1 N13 C14 169.7(2) . . . . no N23 Mn1 N13 C12 92.7(3) . . . . no N23 Mn1 N13 C14 -85.4(2) . . . . no O41 Mn1 N23 C22 80.8(3) . . . . no O41 Mn1 N23 C24 -92.3(2) . . . . no O61 Mn1 N23 C22 -17.0(3) . . . . no O61 Mn1 N23 C24 170.0(2) . . . . no N13 Mn1 N23 C22 -131.1(3) . . . . no N13 Mn1 N23 C24 55.9(2) . . . . no Mn1 O41 C43 O42 1.4(4) . . . . no Mn1 O41 C43 C44 -175.7(2) . . . . no Mn1 O61 C73 O62 35.3(5) . . . . no Mn1 O61 C73 C74 -142.5(2) . . . . no C15 N11 C12 N13 2.0(4) . . . . no C15 N11 C12 C17 -176.9(3) . . . . no C12 N11 C15 C14 -1.0(3) . . . . no C12 N11 C15 C16 178.9(3) . . . . no Mn1 N13 C12 N11 179.5(2) . . . . no Mn1 N13 C12 C17 -1.6(5) . . . . no C14 N13 C12 N11 -2.2(4) . . . . no C14 N13 C12 C17 176.7(3) . . . . no Mn1 N13 C14 C15 -179.8(2) . . . . no Mn1 N13 C14 C19 -0.6(4) . . . . no C12 N13 C14 C15 1.6(4) . . . . no C12 N13 C14 C19 -179.2(3) . . . . no C25 N21 C22 N23 -0.1(4) . . . . no C25 N21 C22 C27 -176.7(3) . . . . no C22 N21 C25 C24 0.2(4) . . . . no C22 N21 C25 C26 -179.0(3) . . . . no Mn1 N23 C22 N21 -173.6(2) . . . . no Mn1 N23 C22 C27 2.9(5) . . . . no C24 N23 C22 N21 0.1(4) . . . . no C24 N23 C22 C27 176.5(3) . . . . no Mn1 N23 C24 C25 174.9(2) . . . . no Mn1 N23 C24 C29 -5.7(4) . . . . no C22 N23 C24 C25 0.0(4) . . . . no C22 N23 C24 C29 179.4(3) . . . . no C29 N30 C19 C14 71.3(3) . . . . no C31 N30 C19 C14 -165.4(3) . . . . no C19 N30 C29 C24 -147.2(3) . . . . no C31 N30 C29 C24 90.5(3) . . . . no C19 N30 C31 C32 174.0(3) . . . . no C29 N30 C31 C32 -63.9(4) . . . . no N11 C12 C17 C18A 17.6(6) . . . . no N13 C12 C17 C18A -161.0(5) . . . . no N13 C14 C19 N30 31.4(4) . . . . no C19 C14 C15 C16 0.6(6) . . . . no C19 C14 C15 N11 -179.5(3) . . . . no C15 C14 C19 N30 -149.5(3) . . . . no N13 C14 C15 C16 179.8(3) . . . . no N13 C14 C15 N11 -0.3(3) . . . . no N23 C22 C27 C28 -72.1(4) . . . . no N21 C22 C27 C28 103.9(4) . . . . no C25 C24 C29 N30 -149.2(3) . . . . no C29 C24 C25 N21 -179.4(3) . . . . no N23 C24 C25 N21 -0.1(4) . . . . no N23 C24 C25 C26 178.9(3) . . . . no C29 C24 C25 C26 -0.4(6) . . . . no N23 C24 C29 N30 31.6(4) . . . . no N30 C31 C32 C33 -175.4(3) . . . . no O41 C43 C44 C45 -49.3(4) . . . . no O42 C43 C44 C45 133.5(3) . . . . no C43 C44 C45 C58 52.9(4) . . . . no C43 C44 C45 C46 -69.9(3) . . . . no C43 C44 C45 C52 172.3(3) . . . . no C52 C45 C58 C63 104.3(3) . . . . no C52 C45 C46 C47 -16.2(4) . . . . no C52 C45 C58 C59 -72.1(4) . . . . no C44 C45 C52 C57 -132.1(3) . . . . no C46 C45 C52 C53 -66.0(4) . . . . no C46 C45 C52 C57 110.0(3) . . . . no C52 C45 C46 C51 165.0(3) . . . . no C58 C45 C46 C47 104.1(3) . . . . no C58 C45 C46 C51 -74.7(4) . . . . no C44 C45 C52 C53 51.9(4) . . . . no C46 C45 C58 C63 -15.9(4) . . . . no C44 C45 C46 C47 -132.3(3) . . . . no C44 C45 C46 C51 48.9(4) . . . . no C44 C45 C58 C59 45.7(4) . . . . no C58 C45 C52 C53 172.9(3) . . . . no C58 C45 C52 C57 -11.0(4) . . . . no C44 C45 C58 C63 -137.9(3) . . . . no C46 C45 C58 C59 167.7(3) . . . . no C45 C46 C47 C48 178.7(3) . . . . no C45 C46 C51 C50 -178.0(3) . . . . no C47 C46 C51 C50 3.1(5) . . . . no C51 C46 C47 C48 -2.4(4) . . . . no C46 C47 C48 C49 0.2(5) . . . . no C47 C48 C49 C50 1.6(5) . . . . no C48 C49 C50 C51 -0.9(5) . . . . no C49 C50 C51 C46 -1.5(5) . . . . no C53 C52 C57 C56 0.3(5) . . . . no C45 C52 C57 C56 -175.9(3) . . . . no C45 C52 C53 C54 176.0(3) . . . . no C57 C52 C53 C54 -0.3(5) . . . . no C52 C53 C54 C55 0.0(5) . . . . no C53 C54 C55 C56 0.3(5) . . . . no C54 C55 C56 C57 -0.3(6) . . . . no C55 C56 C57 C52 0.0(6) . . . . no C59 C58 C63 C62 0.0(5) . . . . no C45 C58 C59 C60 177.8(3) . . . . no C63 C58 C59 C60 1.2(5) . . . . no C45 C58 C63 C62 -176.5(3) . . . . no C58 C59 C60 C61 -1.8(5) . . . . no C59 C60 C61 C62 1.2(5) . . . . no C60 C61 C62 C63 0.0(5) . . . . no C61 C62 C63 C58 -0.6(5) . . . . no O62 C73 C74 C75 60.3(4) . . . . no O61 C73 C74 C75 -121.7(3) . . . . no C73 C74 C75 C82 161.0(2) . . . . no C73 C74 C75 C88 43.0(3) . . . . no C73 C74 C75 C76 -81.5(3) . . . . no C82 C75 C76 C77 -51.1(4) . . . . no C82 C75 C76 C81 125.2(3) . . . . no C74 C75 C76 C81 5.6(4) . . . . no C76 C75 C82 C83 -83.6(3) . . . . no C76 C75 C82 C87 91.3(3) . . . . no C88 C75 C82 C83 153.4(3) . . . . no C88 C75 C76 C77 69.7(4) . . . . no C88 C75 C76 C81 -114.0(3) . . . . no C74 C75 C82 C83 38.7(4) . . . . no C74 C75 C82 C87 -146.3(3) . . . . no C74 C75 C76 C77 -170.6(3) . . . . no C76 C75 C88 C93 12.0(4) . . . . no C82 C75 C88 C89 -54.9(4) . . . . no C82 C75 C88 C93 130.2(3) . . . . no C74 C75 C88 C93 -112.4(3) . . . . no C88 C75 C82 C87 -31.7(4) . . . . no C74 C75 C88 C89 62.5(3) . . . . no C76 C75 C88 C89 -173.1(3) . . . . no C75 C76 C77 C78 177.1(3) . . . . no C81 C76 C77 C78 0.7(5) . . . . no C75 C76 C81 C80 -177.6(3) . . . . no C77 C76 C81 C80 -1.2(5) . . . . no C76 C77 C78 C79 0.8(6) . . . . no C77 C78 C79 C80 -1.8(6) . . . . no C78 C79 C80 C81 1.3(5) . . . . no C79 C80 C81 C76 0.2(5) . . . . no C83 C82 C87 C86 -0.4(5) . . . . no C75 C82 C83 C84 176.5(3) . . . . no C87 C82 C83 C84 1.4(5) . . . . no C75 C82 C87 C86 -175.5(3) . . . . no C82 C83 C84 C85 -1.3(5) . . . . no C83 C84 C85 C86 0.2(5) . . . . no C84 C85 C86 C87 0.8(5) . . . . no C85 C86 C87 C82 -0.7(5) . . . . no C75 C88 C89 C90 -172.8(3) . . . . no C75 C88 C93 C92 173.9(3) . . . . no C89 C88 C93 C92 -1.1(5) . . . . no C93 C88 C89 C90 2.4(5) . . . . no C88 C89 C90 C91 -1.7(5) . . . . no C89 C90 C91 C92 -0.3(6) . . . . no C90 C91 C92 C93 1.6(6) . . . . no C91 C92 C93 C88 -0.9(6) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Mn1 O94 3.830(3) . 1_455 no Mn1 N30 2.502(3) . . no Mn1 C28 3.884(4) . . no Mn1 C31 3.426(3) . . no Mn1 C32 3.709(4) . . no Mn1 H17A 3.3731 . . no Mn1 H19B 3.4473 . . no Mn1 H27B 3.4843 . . no Mn1 H28C 3.1785 . . no Mn1 H29B 3.5116 . . no Mn1 H32A 3.1168 . . no Mn1 H94B 3.42(4) . 1_455 no Mn1 H17D 3.2098 . . no O41 N30 3.261(4) . . no O41 C31 3.332(4) . . no O41 C58 2.952(4) . . no O41 C59 2.995(4) . . no O42 N21 2.794(4) . 1_455 no O42 C19 3.271(4) . . no O42 O94 2.967(4) . 1_455 no O61 C27 3.199(4) . . no O61 C89 3.417(4) . . no O61 C28 3.296(4) . . no O62 C88 3.305(4) . . no O62 C81 2.973(4) . . no O62 O94 2.658(4) . 1_455 no O62 C76 3.327(4) . . no O94 O62 2.658(4) . 1_655 no O94 C18A 3.368(9) . 2_665 no O94 N11 2.754(4) . 2_665 no O94 O42 2.967(4) . 1_655 no O94 Mn1 3.830(3) . 1_655 no O41 H51 2.6742 . . no O41 H32A 2.7143 . . no O42 H27A 2.8591 . 1_455 no O42 H51 2.8402 . . no O42 H21 1.79(4) . 1_455 no O42 H19B 2.5590 . . no O42 H94B 2.15(4) . 1_455 no O61 H17D 2.7332 . . no O61 H27B 2.5746 . . no O61 H28C 2.6756 . . no O62 H94A 1.81(4) . 1_455 no O62 H17D 2.8717 . . no O62 H17B 2.8409 . . no O62 H81 2.3524 . . no O94 H27A 2.8150 . . no O94 H11 1.85(3) . 2_665 no O94 H18A 2.7591 . 2_665 no N11 O94 2.754(4) . 2_665 no N13 C29 3.280(4) . . no N13 N30 2.783(4) . . no N21 C18A 3.385(7) . 2_665 no N21 O42 2.794(4) . 1_655 no N23 N30 2.809(4) . . no N23 C32 3.406(4) . . no N30 O41 3.261(4) . . no N30 N13 2.783(4) . . no N30 Mn1 2.502(3) . . no N30 N23 2.809(4) . . no N11 H18D 2.7146 . . no N11 H17C 2.8702 . 2_565 no N11 H90 2.8925 . 2_665 no N11 H18C 2.8974 . . no N11 H18A 2.9429 . . no C18A O94 3.368(9) . 2_665 no C18A N21 3.385(7) . 2_665 no C18A C22 3.531(8) . 2_665 no C18B C18B 3.07(2) . 2_665 no C19 O42 3.271(4) . . no C22 C18A 3.531(8) . 2_665 no C24 C32 3.129(5) . . no C26 C85 3.514(5) . 1_565 no C27 O61 3.199(4) . . no C28 C61 3.287(5) . . no C28 C60 3.520(5) . . no C28 O61 3.296(4) . . no C28 Mn1 3.884(4) . . no C29 N13 3.280(4) . . no C31 C43 3.539(4) . . no C31 O41 3.332(4) . . no C31 Mn1 3.426(3) . . no C32 N23 3.406(4) . . no C32 Mn1 3.709(4) . . no C32 C24 3.129(5) . . no C43 C31 3.539(4) . . no C43 C51 3.061(4) . . no C43 C59 3.465(5) . . no C47 C63 3.577(4) . . no C47 C53 3.167(5) . . no C48 C57 3.585(4) . 2_556 no C50 C81 3.553(5) . . no C51 C43 3.061(4) . . no C51 C63 3.327(4) . . no C53 C47 3.167(5) . . no C57 C63 3.571(5) . . no C57 C48 3.585(4) . 2_556 no C57 C59 3.214(4) . . no C58 O41 2.952(4) . . no C59 C57 3.214(4) . . no C59 C43 3.465(5) . . no C59 O41 2.995(4) . . no C60 C28 3.520(5) . . no C61 C28 3.287(5) . . no C63 C47 3.577(4) . . no C63 C57 3.571(5) . . no C63 C51 3.327(4) . . no C73 C89 3.299(4) . . no C73 C81 3.394(4) . . no C73 C93 3.460(5) . . no C76 O62 3.327(4) . . no C77 C87 3.216(5) . . no C77 C93 3.322(6) . . no C79 C79 3.358(5) . 2_555 no C81 C73 3.394(4) . . no C81 O62 2.973(4) . . no C81 C50 3.553(5) . . no C85 C26 3.514(5) . 1_545 no C87 C77 3.216(5) . . no C87 C89 3.159(5) . . no C88 O62 3.305(4) . . no C89 O61 3.417(4) . . no C89 C73 3.299(4) . . no C89 C87 3.159(5) . . no C93 C73 3.460(5) . . no C93 C77 3.322(6) . . no C14 H29B 2.5618 . . no C15 H17C 2.9420 . 2_565 no C16 H17C 3.0936 . 2_565 no C18A H11 2.82(4) . . no C18B H11 3.09(4) . . no C18B H18F 2.1490 . 2_665 no C19 H16A 3.0156 . . no C22 H18C 3.0471 . 2_665 no C24 H32B 2.6276 . . no C24 H32A 3.0974 . . no C25 H32B 3.0479 . . no C26 H29A 3.0908 . . no C26 H85 3.0556 . 1_565 no C29 H32B 2.7371 . . no C29 H26C 3.0092 . . no C32 H29A 2.9938 . . no C43 H21 2.85(4) . 1_455 no C43 H31A 2.8535 . . no C43 H94B 2.94(3) . 1_455 no C43 H51 2.3939 . . no C44 H51 2.7629 . . no C44 H33A 3.0109 . 2_566 no C44 H59 2.7392 . . no C44 H53 2.7302 . . no C46 H63 2.4776 . . no C46 H53 3.0393 . . no C47 H63 2.9806 . . no C47 H28B 3.0688 . 1_455 no C48 H28B 2.8635 . 1_455 no C48 H57 2.9879 . 2_556 no C49 H28B 2.8160 . 1_455 no C50 H81 2.7954 . . no C50 H27A 3.0213 . 1_455 no C50 H28B 2.9994 . 1_455 no C51 H27A 2.9079 . 1_455 no C51 H63 2.8699 . . no C51 H44A 3.0806 . . no C52 H47 2.4707 . . no C53 H44A 2.6703 . . no C53 H44B 3.0169 . . no C53 H47 2.7355 . . no C54 H29A 3.0627 . 2_566 no C54 H31B 3.0226 . 2_566 no C57 H47 3.0245 . . no C58 H57 2.4422 . . no C59 H57 2.6976 . . no C59 H44B 2.8163 . . no C60 H28C 3.0282 . . no C60 H84 2.7257 . 2_656 no C61 H28C 2.9523 . . no C61 H84 2.8871 . 2_656 no C62 H48 3.0212 . 2_556 no C63 H57 2.9933 . . no C73 H94A 2.81(4) . 1_455 no C73 H81 2.7956 . . no C73 H17D 2.9970 . . no C74 H89 2.8760 . . no C74 H81 2.5358 . . no C74 H83 2.6063 . . no C76 H93 2.5970 . . no C77 H87 2.9964 . 2_655 no C77 H93 2.8257 . . no C78 H87 2.8946 . 2_655 no C79 H79 3.0470 . 2_555 no C80 H56 3.0080 . 2_556 no C81 H50 3.0674 . . no C81 H74A 2.6228 . . no C82 H77 2.7027 . . no C82 H49 3.0036 . 1_655 no C82 H89 2.7574 . . no C83 H74B 2.7779 . . no C83 H49 3.0116 . 1_655 no C83 H74A 2.8300 . . no C84 H49 2.9579 . 1_655 no C85 H26C 3.0475 . 1_545 no C85 H49 2.9091 . 1_655 no C86 H80 2.9951 . 1_655 no C86 H49 2.8906 . 1_655 no C87 H89 2.9694 . . no C87 H77 2.5998 . . no C87 H49 2.9288 . 1_655 no C88 H87 2.5687 . . no C89 H74B 2.8297 . . no C89 H27B 2.9143 . . no C89 H78 3.0891 . 2_655 no C89 H87 2.8304 . . no C90 H78 2.9272 . 2_655 no C90 H27B 3.0665 . . no C91 H78 2.9744 . 2_655 no C91 H29B 3.0363 . 2_665 no C91 H18E 2.9273 . . no C92 H18B 2.9185 . . no H11 C18A 2.82(4) . . no H11 C18B 3.09(4) . . no H11 H18D 2.5274 . . no H11 H18A 2.5651 . . no H11 H94B 2.48(5) . 2_665 no H11 H94A 2.15(5) . 2_665 no H11 O94 1.85(3) . 2_665 no H16A H19A 2.5433 . . no H16A C19 3.0156 . . no H16B H17C 2.4232 . 2_565 no H16B H17B 2.3460 . 2_565 no H17A Mn1 3.3731 . . no H17B O62 2.8409 . . no H17B H94A 2.5837 . 1_455 no H17B H16B 2.3460 . 2_565 no H17C N11 2.8702 . 2_565 no H17C C15 2.9420 . 2_565 no H17C H16B 2.4232 . 2_565 no H17C C16 3.0936 . 2_565 no H17D Mn1 3.2098 . . no H17D O62 2.8717 . . no H17D C73 2.9970 . . no H17D O61 2.7332 . . no H18A H11 2.5651 . . no H18A H94B 2.5667 . 2_665 no H18A O94 2.7591 . 2_665 no H18A N11 2.9429 . . no H18B C92 2.9185 . . no H18B H92 2.5982 . . no H18C C22 3.0471 . 2_665 no H18C N11 2.8974 . . no H18D H11 2.5274 . . no H18D N11 2.7146 . . no H18E C91 2.9273 . . no H18E H18F 2.2887 . 2_665 no H18F C18B 2.1490 . 2_665 no H18F H18F 1.3174 . 2_665 no H18F H18E 2.2887 . 2_665 no H19A H31B 2.5875 . . no H19A H29B 2.4289 . . no H19A H16A 2.5433 . . no H19B Mn1 3.4473 . . no H19B O42 2.5590 . . no H19B H31A 2.2614 . . no H21 H27A 2.4441 . . no H21 O42 1.79(4) . 1_655 no H21 C43 2.85(4) . 1_655 no H26C C29 3.0092 . . no H26C C85 3.0475 . 1_565 no H26C H29A 2.5139 . . no H27A O42 2.8591 . 1_655 no H27A H94B 2.5476 . . no H27A H21 2.4441 . . no H27A O94 2.8150 . . no H27A C50 3.0213 . 1_655 no H27A C51 2.9079 . 1_655 no H27B O61 2.5746 . . no H27B C89 2.9143 . . no H27B C90 3.0665 . . no H27B Mn1 3.4843 . . no H27B H89 2.5820 . . no H28A H44A 2.5978 . 1_655 no H28A H53 2.4063 . 1_655 no H28B C47 3.0688 . 1_655 no H28B C48 2.8635 . 1_655 no H28B C49 2.8160 . 1_655 no H28B C50 2.9994 . 1_655 no H28C O61 2.6756 . . no H28C C60 3.0282 . . no H28C C61 2.9523 . . no H28C Mn1 3.1785 . . no H29A C26 3.0908 . . no H29A H26C 2.5139 . . no H29A H31B 2.2997 . . no H29A C32 2.9938 . . no H29A H32B 2.5460 . . no H29A C54 3.0627 . 2_566 no H29B Mn1 3.5116 . . no H29B C14 2.5618 . . no H29B H19A 2.4289 . . no H29B C91 3.0363 . 2_665 no H29B H91 2.2691 . 2_665 no H31A H33C 2.4669 . . no H31A H19B 2.2614 . . no H31A C43 2.8535 . . no H31B C54 3.0226 . 2_566 no H31B H19A 2.5875 . . no H31B H33A 2.5886 . . no H31B H29A 2.2997 . . no H32A O41 2.7143 . . no H32A C24 3.0974 . . no H32A Mn1 3.1168 . . no H32B C24 2.6276 . . no H32B H29A 2.5460 . . no H32B C25 3.0479 . . no H32B C29 2.7371 . . no H33A H31B 2.5886 . . no H33A H44B 2.5855 . 2_566 no H33A C44 3.0109 . 2_566 no H33A H44A 2.5139 . 2_566 no H33C H31A 2.4669 . . no H44A H28A 2.5978 . 1_455 no H44A H53 2.1390 . . no H44A C51 3.0806 . . no H44A C53 2.6703 . . no H44A H33A 2.5139 . 2_566 no H44B C53 3.0169 . . no H44B C59 2.8163 . . no H44B H33A 2.5855 . 2_566 no H44B H59 2.2507 . . no H47 C53 2.7355 . . no H47 C52 2.4707 . . no H47 C57 3.0245 . . no H48 H57 2.5553 . 2_556 no H48 C62 3.0212 . 2_556 no H49 C86 2.8906 . 1_455 no H49 C87 2.9288 . 1_455 no H49 C82 3.0036 . 1_455 no H49 C83 3.0116 . 1_455 no H49 C84 2.9579 . 1_455 no H49 C85 2.9091 . 1_455 no H50 H81 2.3675 . . no H50 C81 3.0674 . . no H51 O41 2.6742 . . no H51 C43 2.3939 . . no H51 C44 2.7629 . . no H51 O42 2.8402 . . no H53 C44 2.7302 . . no H53 H28A 2.4063 . 1_455 no H53 H44A 2.1390 . . no H53 C46 3.0393 . . no H56 C80 3.0080 . 2_556 no H57 C63 2.9933 . . no H57 C48 2.9879 . 2_556 no H57 C59 2.6976 . . no H57 C58 2.4422 . . no H57 H48 2.5553 . 2_556 no H59 H44B 2.2507 . . no H59 C44 2.7392 . . no H63 C47 2.9806 . . no H63 C51 2.8699 . . no H63 C46 2.4776 . . no H74A C81 2.6228 . . no H74A H81 2.1073 . . no H74A H83 2.2353 . . no H74A C83 2.8300 . . no H74B H89 2.4303 . . no H74B H83 2.5248 . . no H74B C83 2.7779 . . no H74B C89 2.8297 . . no H77 H87 2.4309 . . no H77 C87 2.5998 . . no H77 C82 2.7027 . . no H78 C90 2.9272 . 2_655 no H78 C91 2.9744 . 2_655 no H78 C89 3.0891 . 2_655 no H78 H87 2.5855 . 2_655 no H79 C79 3.0470 . 2_555 no H80 C86 2.9951 . 1_455 no H81 O62 2.3524 . . no H81 C74 2.5358 . . no H81 C50 2.7954 . . no H81 C73 2.7956 . . no H81 H74A 2.1073 . . no H81 H50 2.3675 . . no H83 H74B 2.5248 . . no H83 H74A 2.2353 . . no H83 C74 2.6063 . . no H84 C60 2.7257 . 2_656 no H84 C61 2.8871 . 2_656 no H85 C26 3.0556 . 1_545 no H87 H77 2.4309 . . no H87 C77 2.9964 . 2_655 no H87 C78 2.8946 . 2_655 no H87 H78 2.5855 . 2_655 no H87 C88 2.5687 . . no H87 C89 2.8304 . . no H89 C74 2.8760 . . no H89 H74B 2.4303 . . no H89 H27B 2.5820 . . no H89 C82 2.7574 . . no H89 C87 2.9694 . . no H90 N11 2.8925 . 2_665 no H91 H29B 2.2691 . 2_665 no H92 H18B 2.5982 . . no H93 C76 2.5970 . . no H93 C77 2.8257 . . no H94A O62 1.81(4) . 1_655 no H94A C73 2.81(4) . 1_655 no H94A H17B 2.5837 . 1_655 no H94A H11 2.15(5) . 2_665 no H94B Mn1 3.42(4) . 1_655 no H94B O42 2.15(4) . 1_655 no H94B C43 2.94(3) . 1_655 no H94B H27A 2.5476 . . no H94B H11 2.48(5) . 2_665 no H94B H18A 2.5667 . 2_665 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N11 H11 O94 0.90(3) 1.85(3) 2.754(4) 179(2) 2_665 yes N21 H21 O42 1.02(4) 1.79(4) 2.794(4) 168(3) 1_655 yes O94 H94A O62 0.86(4) 1.81(4) 2.658(4) 166(4) 1_655 yes O94 H94B O42 0.83(4) 2.15(4) 2.967(4) 165(4) 1_655 yes C19 H19B O42 0.9898 2.5590 3.271(4) 128.78 . yes C27 H27B O61 0.9893 2.5746 3.199(4) 121.05 . yes C81 H81 O62 0.9502 2.3524 2.973(4) 122.48 . yes #===END # End of Crystallographic Information File