# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Albrecht, Martin' _publ_contact_author_email martin.albrecht@ucd.ie _publ_section_title ; Synthesis and Self-Assembly of Spin-Labile and Redox-Active Manganese(III) Complexes ; loop_ _publ_author_name C.Gandolfi T.Cotting P.Martinho O.Sereda A.Neels G.Morgan ; M.Albrecht ; data_complex3a _database_code_depnum_ccdc_archive 'CCDC 782475' #TrackingRef 'complex3a.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C32 H48 Mn N4 O4), (N O3), 1.75(H2 O)' _chemical_formula_sum 'C32 H51.50 Mn N5 O8.75' _chemical_formula_weight 701.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _chemical_absolute_configuration rmad loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 20.6789(18) _cell_length_b 7.4435(4) _cell_length_c 25.026(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.542(7) _cell_angle_gamma 90.00 _cell_volume 3692.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9681 _cell_measurement_theta_min 1.51 _cell_measurement_theta_max 22.44 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1494 _exptl_absorpt_coefficient_mu 0.412 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_measurement_method 'phi + omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 19772 _diffrn_reflns_av_R_equivalents 0.1201 _diffrn_reflns_av_sigmaI/netI 0.2225 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 25.18 _reflns_number_total 11368 _reflns_number_gt 4943 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area V1.35 (Stoe & Cie, 2006)' _computing_cell_refinement 'X-Area V1.35' _computing_data_reduction 'X-RED32 V1.31 (Stoe & Cie, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 'calc w=1/[\s^2^(Fo^2^)+(0.1606P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.08(5) _refine_ls_number_reflns 11368 _refine_ls_number_parameters 734 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.2028 _refine_ls_R_factor_gt 0.1163 _refine_ls_wR_factor_ref 0.3279 _refine_ls_wR_factor_gt 0.2808 _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_restrained_S_all 0.964 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean <0.001 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 0.45942(11) 0.7157(3) 0.18861(8) 1.000 0.0433(7) . . O1 O Uani 0.4572(5) 0.4853(13) 0.2338(4) 1.000 0.050(3) . . O2 O Uani 0.4599(5) 0.1593(11) 0.3973(3) 1.000 0.043(3) . . O3 O Uani 0.5259(5) 0.8656(15) 0.2368(4) 1.000 0.057(4) . . O4 O Uani 0.6812(6) 1.361(2) 0.2608(6) 1.000 0.101(6) . . N1 N Uani 0.3873(6) 0.8175(13) 0.2189(4) 1.000 0.035(3) . . N2 N Uani 0.4249(6) 0.9507(16) 0.1277(4) 1.000 0.048(4) . . N3 N Uani 0.3947(7) 0.5854(16) 0.1183(4) 1.000 0.059(5) . . N4 N Uani 0.5276(8) 0.6236(19) 0.1563(5) 1.000 0.059(5) . . C1 C Uani 0.4384(7) 0.4747(18) 0.2777(5) 1.000 0.044(5) . . C2 C Uani 0.4577(7) 0.3183(18) 0.3118(5) 1.000 0.040(4) . . C3 C Uani 0.4439(6) 0.3039(19) 0.3625(5) 1.000 0.036(4) . . C4 C Uani 0.5014(8) 0.022(2) 0.3847(5) 1.000 0.045(5) . . C5 C Uani 0.5138(8) -0.122(2) 0.4291(6) 1.000 0.059(6) . . C6 C Uani 0.5596(6) -0.2654(18) 0.4195(5) 1.000 0.042(4) . . C7 C Uani 0.5786(8) -0.4155(18) 0.4642(5) 1.000 0.048(5) . . C8 C Uani 0.6210(7) -0.564(2) 0.4543(5) 1.000 0.049(5) . . C9 C Uani 0.6308(9) -0.713(2) 0.4974(6) 1.000 0.061(6) . . C10 C Uani 0.4058(6) 0.434(2) 0.3806(5) 1.000 0.044(4) . . C11 C Uani 0.3835(7) 0.586(2) 0.3459(5) 1.000 0.046(5) . . C12 C Uani 0.4006(6) 0.6051(18) 0.2972(5) 1.000 0.037(4) . . C13 C Uani 0.3744(7) 0.7648(19) 0.2640(6) 1.000 0.045(5) . . C14 C Uani 0.3517(9) 0.9741(19) 0.1900(6) 1.000 0.054(5) . . C15 C Uani 0.3938(9) 1.0777(19) 0.1602(6) 1.000 0.052(5) . . C16 C Uani 0.3813(9) 0.882(2) 0.0761(6) 1.000 0.067(7) . . C17 C Uani 0.3476(9) 0.705(3) 0.0826(6) 1.000 0.073(6) . . C18 C Uani 0.4389(9) 0.489(2) 0.0856(6) 1.000 0.061(6) . . C19 C Uani 0.5054(9) 0.454(2) 0.1252(6) 1.000 0.063(6) . . C20 C Uani 0.5844(9) 0.697(3) 0.1590(5) 1.000 0.066(7) . . C21 C Uani 0.6071(8) 0.862(3) 0.1845(6) 1.000 0.063(7) . . C22 C Uani 0.5761(8) 0.949(2) 0.2230(5) 1.000 0.053(5) . . C23 C Uani 0.5982(8) 1.112(3) 0.2471(7) 1.000 0.080(8) . . C24 C Uani 0.6550(10) 1.190(4) 0.2360(10) 1.000 0.102(9) . . C25 C Uani 0.6453(13) 1.455(3) 0.2937(9) 1.000 0.103(4) . . C26 C Uani 0.6767(11) 1.641(3) 0.3138(9) 1.000 0.103(4) . . C27 C Uani 0.7426(11) 1.641(3) 0.3568(9) 1.000 0.103(4) . . C28 C Uani 0.7598(12) 1.841(2) 0.3638(9) 1.000 0.103(4) . . C29 C Uani 0.7257(11) 1.972(3) 0.3930(9) 1.000 0.103(4) . . C30 C Uani 0.7739(12) 2.134(3) 0.4141(9) 1.000 0.103(4) . . C31 C Uani 0.6889(10) 1.120(4) 0.2018(12) 1.000 0.107(10) . . C32 C Uani 0.6631(8) 0.950(3) 0.1746(8) 1.000 0.078(8) . . Mn2 Mn Uani 0.04290(11) 0.4217(3) 0.18531(8) 1.000 0.0491(7) . . O5 O Uani 0.0805(4) 0.1984(16) 0.2287(4) 1.000 0.055(3) . . O6 O Uani 0.2371(5) -0.1867(14) 0.3533(4) 1.000 0.050(3) . . O7 O Uani 0.0208(5) 0.5779(16) 0.2383(4) 1.000 0.060(4) . . O8 O Uani -0.1134(6) 1.0523(18) 0.2840(5) 1.000 0.080(5) . . N5 N Uani 0.1356(6) 0.5156(16) 0.1984(4) 1.000 0.044(4) . . N6 N Uani 0.0225(8) 0.6447(18) 0.1223(5) 1.000 0.069(5) . . N7 N Uani 0.0439(7) 0.2807(16) 0.1094(5) 1.000 0.052(4) . . N8 N Uani -0.0485(6) 0.3213(18) 0.1665(5) 1.000 0.052(4) . . C33 C Uani 0.1442(6) 0.157(2) 0.2585(5) 1.000 0.042(5) . . C34 C Uani 0.1590(8) 0.006(2) 0.2902(5) 1.000 0.047(5) . . C35 C Uani 0.2196(7) -0.0292(18) 0.3203(5) 1.000 0.040(4) . . C36 C Uani 0.1844(7) -0.307(2) 0.3565(5) 1.000 0.051(5) . . C37 C Uani 0.2170(7) -0.455(2) 0.3941(5) 1.000 0.045(5) . . C38 C Uani 0.1623(7) -0.594(2) 0.3992(6) 1.000 0.052(5) . . C39 C Uani 0.1930(8) -0.755(2) 0.4394(5) 1.000 0.058(6) . . C40 C Uani 0.1399(9) -0.893(2) 0.4445(6) 1.000 0.055(6) . . C41 C Uani 0.1707(8) -1.038(2) 0.4846(6) 1.000 0.065(6) . . C42 C Uani 0.2743(7) 0.077(2) 0.3234(5) 1.000 0.045(5) . . C43 C Uani 0.2639(7) 0.231(2) 0.2912(5) 1.000 0.047(5) . . C44 C Uani 0.2005(6) 0.2824(17) 0.2572(5) 1.000 0.032(4) . . C45 C Uani 0.1901(8) 0.444(2) 0.2290(5) 1.000 0.048(5) . . C46 C Uani 0.1474(8) 0.696(2) 0.1735(6) 1.000 0.054(4) . . C47 C Uani 0.0751(8) 0.7770(19) 0.1494(6) 1.000 0.054(4) . . C48 C Uani 0.0234(10) 0.584(2) 0.0683(7) 1.000 0.073(7) . . C49 C Uani 0.0605(10) 0.409(2) 0.0704(6) 1.000 0.067(6) . . C50 C Uani -0.0254(8) 0.200(3) 0.0881(6) 1.000 0.071(6) . . C51 C Uani -0.0550(8) 0.158(2) 0.1323(5) 1.000 0.053(5) . . C52 C Uani -0.0985(9) 0.400(3) 0.1766(6) 1.000 0.067(6) . . C53 C Uani -0.1003(8) 0.558(3) 0.2059(6) 1.000 0.064(3) . . C54 C Uani -0.0382(8) 0.648(3) 0.2353(6) 1.000 0.064(3) . . C55 C Uani -0.0434(8) 0.810(3) 0.2604(6) 1.000 0.064(3) . . C56 C Uani -0.1036(7) 0.884(3) 0.2605(6) 1.000 0.064(3) . . C57 C Uani -0.0566(7) 1.148(2) 0.3113(6) 1.000 0.057(5) . . C58 C Uani -0.0846(9) 1.305(3) 0.3365(6) 1.000 0.066(6) . . C59 C Uani -0.0263(8) 1.437(2) 0.3705(6) 1.000 0.058(5) . . C60 C Uani -0.0562(8) 1.605(2) 0.3926(6) 1.000 0.059(6) . . C61 C Uani 0.0019(10) 1.726(2) 0.4243(8) 1.000 0.079(7) . . C62 C Uani -0.0257(11) 1.880(3) 0.4509(8) 1.000 0.088(9) . . C63 C Uani -0.1628(8) 0.794(3) 0.2337(6) 1.000 0.064(3) . . C64 C Uani -0.1621(8) 0.638(3) 0.2089(6) 1.000 0.064(3) . . O12 O Uiso 0.6288(16) 0.278(6) 0.0576(17) 0.500 0.147(5) . . O12A O Uiso 0.6292(16) 0.385(5) 0.0688(17) 0.500 0.147(5) . . O13 O Uiso 0.7431(17) 0.249(7) 0.0896(16) 0.500 0.147(5) . . O13A O Uiso 0.682(2) 0.156(4) 0.0641(16) 0.500 0.147(5) . . O14 O Uiso 0.698(2) 0.484(4) 0.0908(16) 0.500 0.147(5) . . O14A O Uiso 0.7443(17) 0.391(7) 0.0888(16) 0.500 0.147(5) . . N10 N Uiso 0.6873(12) 0.324(4) 0.0760(11) 1.000 0.147(5) . . O9 O Uani 0.1133(8) 0.009(2) 0.0452(6) 1.000 0.106(3) . . O10 O Uani 0.2189(8) 0.004(2) 0.0627(6) 1.000 0.106(3) . . O11 O Uani 0.1792(7) 0.107(2) 0.1245(6) 1.000 0.106(3) . . N9 N Uani 0.1679(11) 0.034(3) 0.0774(8) 1.000 0.106(3) . . O15 O Uani 0.2656(6) 0.4028(19) 0.1263(5) 1.000 0.082(3) . . O17 O Uani 0.4721(6) 0.5483(19) -0.0615(5) 1.000 0.082(3) . . O18 O Uani 0.4409(12) 0.218(4) -0.0269(9) 0.500 0.082(3) . . O19 O Uani -0.1175(12) 0.760(4) 0.0699(10) 0.500 0.082(3) . . O20 O Uani 0.1816(13) 0.557(4) 0.0230(10) 0.500 0.082(3) . . H2 H Uiso 0.48030 0.22280 0.29940 1.000 0.0610 calc R H2N H Uiso 0.46230 1.00470 0.12100 1.000 0.0720 calc R H3N H Uiso 0.37050 0.49810 0.13100 1.000 0.0880 calc R H4A H Uiso 0.54490 0.07460 0.38320 1.000 0.0680 calc R H4B H Uiso 0.47890 -0.03030 0.34770 1.000 0.0680 calc R H5A H Uiso 0.53400 -0.06730 0.46610 1.000 0.0710 calc R H5B H Uiso 0.47020 -0.17700 0.42920 1.000 0.0710 calc R H6A H Uiso 0.60180 -0.20770 0.41700 1.000 0.0500 calc R H6B H Uiso 0.53810 -0.32210 0.38300 1.000 0.0500 calc R H7A H Uiso 0.60220 -0.35890 0.50030 1.000 0.0720 calc R H7B H Uiso 0.53620 -0.46790 0.46830 1.000 0.0720 calc R H8A H Uiso 0.66560 -0.51510 0.45460 1.000 0.0740 calc R H8B H Uiso 0.59990 -0.61470 0.41680 1.000 0.0740 calc R H9A H Uiso 0.58680 -0.76170 0.49730 1.000 0.0910 calc R H9B H Uiso 0.65350 -0.66430 0.53440 1.000 0.0910 calc R H9C H Uiso 0.65840 -0.80830 0.48820 1.000 0.0910 calc R H10 H Uiso 0.39530 0.42160 0.41490 1.000 0.0660 calc R H11 H Uiso 0.35650 0.67480 0.35650 1.000 0.0690 calc R H13 H Uiso 0.34450 0.83810 0.27710 1.000 0.0540 calc R H14A H Uiso 0.33950 1.05400 0.21720 1.000 0.0810 calc R H14B H Uiso 0.30940 0.93470 0.16250 1.000 0.0810 calc R H15A H Uiso 0.36520 1.16620 0.13450 1.000 0.0790 calc R H15B H Uiso 0.42980 1.14400 0.18770 1.000 0.0790 calc R H16A H Uiso 0.40800 0.86460 0.04940 1.000 0.1000 calc R H16B H Uiso 0.34590 0.97180 0.06010 1.000 0.1000 calc R H17A H Uiso 0.30960 0.72780 0.09840 1.000 0.1090 calc R H17B H Uiso 0.32920 0.64850 0.04550 1.000 0.1090 calc R H18A H Uiso 0.41750 0.37470 0.06960 1.000 0.0910 calc R H18B H Uiso 0.44370 0.56640 0.05470 1.000 0.0910 calc R H19A H Uiso 0.53800 0.41790 0.10490 1.000 0.0940 calc R H19B H Uiso 0.50220 0.35680 0.15120 1.000 0.0940 calc R H20 H Uiso 0.61370 0.63380 0.14240 1.000 0.0990 calc R H23 H Uiso 0.57590 1.17000 0.27070 1.000 0.1200 calc R H25A H Uiso 0.64510 1.38160 0.32660 1.000 0.1540 calc R H25B H Uiso 0.59780 1.47240 0.27120 1.000 0.1540 calc R H26A H Uiso 0.68180 1.70780 0.28090 1.000 0.1540 calc R H26B H Uiso 0.64430 1.70920 0.32850 1.000 0.1540 calc R H27A H Uiso 0.77690 1.57370 0.34400 1.000 0.1540 calc R H27B H Uiso 0.73900 1.58710 0.39210 1.000 0.1540 calc R H28A H Uiso 0.80870 1.84840 0.38310 1.000 0.1540 calc R H28B H Uiso 0.75360 1.88920 0.32580 1.000 0.1540 calc R H29A H Uiso 0.71510 1.91270 0.42480 1.000 0.1540 calc R H29B H Uiso 0.68300 2.01510 0.36690 1.000 0.1540 calc R H30A H Uiso 0.78290 2.19470 0.38220 1.000 0.1540 calc R H30B H Uiso 0.81640 2.09030 0.43930 1.000 0.1540 calc R H30C H Uiso 0.75270 2.21840 0.43400 1.000 0.1540 calc R H31 H Uiso 0.72710 1.17790 0.19570 1.000 0.1560 calc R H32 H Uiso 0.68470 0.89710 0.14970 1.000 0.1180 calc R H6N H Uiso -0.01960 0.69360 0.11980 1.000 0.1040 calc R H7N H Uiso 0.07600 0.18980 0.11780 1.000 0.0790 calc R H34 H Uiso 0.12380 -0.07610 0.29020 1.000 0.0700 calc R H36A H Uiso 0.16080 -0.35470 0.31900 1.000 0.0760 calc R H36B H Uiso 0.15110 -0.24440 0.37150 1.000 0.0760 calc R H37A H Uiso 0.24030 -0.40610 0.43140 1.000 0.0680 calc R H37B H Uiso 0.25090 -0.51500 0.37920 1.000 0.0680 calc R H38A H Uiso 0.13940 -0.64270 0.36170 1.000 0.0790 calc R H38B H Uiso 0.12800 -0.53230 0.41310 1.000 0.0790 calc R H39A H Uiso 0.22750 -0.81610 0.42550 1.000 0.0870 calc R H39B H Uiso 0.21580 -0.70610 0.47690 1.000 0.0870 calc R H40A H Uiso 0.10440 -0.83160 0.45720 1.000 0.0830 calc R H40B H Uiso 0.11840 -0.94620 0.40750 1.000 0.0830 calc R H41A H Uiso 0.19200 -0.98510 0.52130 1.000 0.0980 calc R H41B H Uiso 0.20480 -1.10120 0.47150 1.000 0.0980 calc R H41C H Uiso 0.13560 -1.12270 0.48750 1.000 0.0980 calc R H42 H Uiso 0.31780 0.04710 0.34680 1.000 0.0690 calc R H43 H Uiso 0.30150 0.30610 0.29230 1.000 0.0710 calc R H45 H Uiso 0.22960 0.51410 0.23290 1.000 0.0720 calc R H46A H Uiso 0.16960 0.67860 0.14370 1.000 0.0800 calc R H46B H Uiso 0.17590 0.77520 0.20260 1.000 0.0800 calc R H47A H Uiso 0.06170 0.83610 0.18000 1.000 0.0800 calc R H47B H Uiso 0.07690 0.87080 0.12180 1.000 0.0800 calc R H48A H Uiso 0.04500 0.67620 0.05080 1.000 0.1090 calc R H48B H Uiso -0.02360 0.56820 0.04470 1.000 0.1090 calc R H49A H Uiso 0.04870 0.35560 0.03260 1.000 0.1010 calc R H49B H Uiso 0.10970 0.43240 0.08220 1.000 0.1010 calc R H50A H Uiso -0.05510 0.28450 0.06180 1.000 0.1070 calc R H50B H Uiso -0.02240 0.08810 0.06740 1.000 0.1070 calc R H51A H Uiso -0.03110 0.05670 0.15500 1.000 0.0800 calc R H51B H Uiso -0.10310 0.12560 0.11670 1.000 0.0800 calc R H52 H Uiso -0.14070 0.34160 0.16190 1.000 0.1010 calc R H55 H Uiso -0.00310 0.87340 0.27830 1.000 0.0950 calc R H57A H Uiso -0.03210 1.19040 0.28500 1.000 0.0690 calc R H57B H Uiso -0.02570 1.07440 0.34070 1.000 0.0690 calc R H58A H Uiso -0.10980 1.25840 0.36190 1.000 0.0990 calc R H58B H Uiso -0.11670 1.37300 0.30640 1.000 0.0990 calc R H59A H Uiso 0.00390 1.37170 0.40230 1.000 0.0860 calc R H59B H Uiso 0.00090 1.47740 0.34590 1.000 0.0860 calc R H60A H Uiso -0.08630 1.67140 0.36090 1.000 0.0890 calc R H60B H Uiso -0.08300 1.56580 0.41760 1.000 0.0890 calc R H61A H Uiso 0.03440 1.65540 0.45350 1.000 0.1180 calc R H61B H Uiso 0.02600 1.77370 0.39840 1.000 0.1180 calc R H62A H Uiso -0.04950 1.83210 0.47650 1.000 0.1320 calc R H62B H Uiso -0.05700 1.95110 0.42180 1.000 0.1320 calc R H62C H Uiso 0.01170 1.95650 0.47160 1.000 0.1320 calc R H63 H Uiso -0.20490 0.84670 0.23320 1.000 0.0950 calc R H64 H Uiso -0.20350 0.57800 0.19270 1.000 0.0950 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 0.0541(14) 0.0332(11) 0.0468(11) 0.0028(10) 0.0210(9) 0.0021(12) O1 0.066(7) 0.047(6) 0.047(5) -0.001(4) 0.033(5) -0.009(5) O2 0.060(6) 0.032(5) 0.043(5) 0.009(4) 0.025(4) 0.013(5) O3 0.042(6) 0.069(8) 0.070(6) 0.005(5) 0.031(5) -0.008(6) O4 0.055(8) 0.111(13) 0.128(11) 0.032(9) 0.012(7) -0.040(8) N1 0.056(7) 0.020(6) 0.037(5) 0.004(4) 0.025(5) 0.003(5) N2 0.068(8) 0.035(7) 0.043(6) 0.004(5) 0.019(5) -0.008(7) N3 0.111(11) 0.036(7) 0.033(6) 0.010(5) 0.026(6) -0.008(8) N4 0.064(9) 0.056(9) 0.057(7) -0.004(6) 0.017(6) 0.003(8) C1 0.045(8) 0.031(8) 0.053(8) -0.008(6) 0.011(6) -0.006(7) C2 0.047(8) 0.031(8) 0.044(7) 0.007(6) 0.015(6) 0.003(7) C3 0.026(7) 0.046(8) 0.039(6) 0.012(6) 0.014(5) 0.004(6) C4 0.057(9) 0.039(8) 0.037(7) -0.001(6) 0.008(6) 0.002(7) C5 0.061(10) 0.057(11) 0.068(9) -0.014(7) 0.032(8) 0.014(9) C6 0.030(7) 0.043(8) 0.050(7) 0.010(6) 0.007(5) -0.005(7) C7 0.066(10) 0.037(8) 0.042(7) 0.008(6) 0.018(6) 0.000(8) C8 0.047(8) 0.040(8) 0.062(8) 0.015(7) 0.019(6) 0.010(8) C9 0.064(11) 0.051(10) 0.064(9) 0.007(7) 0.013(8) 0.026(9) C10 0.037(7) 0.048(9) 0.048(7) -0.006(7) 0.015(5) 0.001(8) C11 0.044(8) 0.036(8) 0.060(8) -0.001(6) 0.020(6) 0.003(7) C12 0.039(8) 0.033(8) 0.038(6) 0.003(5) 0.009(5) 0.003(7) C13 0.031(7) 0.037(9) 0.065(8) -0.014(6) 0.012(6) 0.009(6) C14 0.075(11) 0.033(9) 0.059(8) 0.011(6) 0.029(7) 0.012(8) C15 0.079(11) 0.025(7) 0.059(8) 0.008(6) 0.029(8) -0.006(8) C16 0.067(11) 0.068(13) 0.069(10) 0.011(8) 0.026(8) -0.008(10) C17 0.090(13) 0.075(12) 0.051(8) -0.011(9) 0.016(8) -0.032(12) C18 0.090(13) 0.038(9) 0.061(9) 0.008(7) 0.033(9) 0.017(9) C19 0.100(13) 0.036(9) 0.062(9) 0.014(7) 0.038(9) 0.013(10) C20 0.060(11) 0.092(15) 0.044(8) 0.004(9) 0.013(7) 0.048(12) C21 0.055(10) 0.091(15) 0.040(8) 0.016(8) 0.007(7) 0.012(10) C22 0.061(10) 0.065(11) 0.030(6) -0.002(7) 0.006(6) 0.012(10) C23 0.037(9) 0.117(18) 0.076(11) 0.019(11) 0.000(8) -0.016(11) C24 0.053(12) 0.12(2) 0.119(16) 0.073(16) 0.002(11) -0.037(14) C25 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C26 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C27 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C28 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C29 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C30 0.122(8) 0.076(6) 0.112(7) -0.008(5) 0.036(5) -0.024(6) C31 0.038(11) 0.10(2) 0.17(2) 0.047(17) 0.011(13) -0.007(13) C32 0.046(9) 0.098(17) 0.104(13) 0.043(13) 0.043(9) 0.022(12) Mn2 0.0483(13) 0.0461(14) 0.0459(11) -0.0048(10) 0.0023(9) 0.0080(13) O5 0.038(5) 0.064(7) 0.055(5) 0.010(5) 0.001(4) 0.013(6) O6 0.039(6) 0.041(6) 0.065(6) 0.004(5) 0.005(4) -0.007(5) O7 0.048(6) 0.083(9) 0.042(5) -0.007(5) 0.000(4) 0.019(6) O8 0.065(8) 0.079(9) 0.101(8) -0.045(7) 0.031(7) 0.012(7) N5 0.044(7) 0.038(7) 0.049(6) 0.002(5) 0.010(5) 0.009(6) N6 0.075(10) 0.049(9) 0.064(8) -0.019(6) -0.013(7) 0.012(8) N7 0.063(9) 0.027(6) 0.063(7) -0.003(5) 0.012(6) -0.003(6) N8 0.036(7) 0.042(8) 0.079(8) -0.002(6) 0.020(6) -0.005(6) C33 0.032(8) 0.053(10) 0.040(7) -0.004(6) 0.008(6) -0.004(7) C34 0.059(10) 0.044(9) 0.039(7) -0.007(6) 0.018(7) 0.003(8) C35 0.039(8) 0.036(8) 0.038(6) -0.002(5) -0.001(6) 0.009(7) C36 0.043(8) 0.058(10) 0.042(7) 0.006(7) -0.003(6) -0.007(8) C37 0.041(8) 0.046(9) 0.044(7) -0.008(6) 0.004(6) 0.000(7) C38 0.034(7) 0.071(11) 0.056(8) 0.010(8) 0.019(6) 0.012(9) C39 0.054(9) 0.071(13) 0.045(7) -0.003(7) 0.008(6) 0.005(9) C40 0.072(11) 0.037(9) 0.066(9) -0.007(7) 0.034(8) -0.013(9) C41 0.063(10) 0.069(13) 0.066(9) 0.003(9) 0.023(8) 0.002(10) C42 0.034(8) 0.049(9) 0.046(7) -0.001(6) 0.000(6) -0.009(8) C43 0.048(9) 0.044(9) 0.050(7) -0.008(7) 0.016(6) 0.001(8) C44 0.023(6) 0.032(7) 0.039(6) 0.000(5) 0.006(5) 0.010(6) C45 0.064(10) 0.032(8) 0.044(7) -0.001(6) 0.008(6) -0.003(8) C46 0.069(7) 0.027(6) 0.064(6) 0.012(4) 0.017(5) 0.013(5) C47 0.069(7) 0.027(6) 0.064(6) 0.012(4) 0.017(5) 0.013(5) C48 0.100(15) 0.044(10) 0.066(10) 0.002(8) 0.010(9) 0.014(11) C49 0.096(13) 0.052(10) 0.049(8) 0.005(8) 0.014(7) 0.002(11) C50 0.069(11) 0.060(11) 0.061(9) -0.006(9) -0.019(8) 0.008(11) C51 0.065(10) 0.042(9) 0.040(7) -0.003(6) -0.004(7) -0.010(8) C52 0.059(11) 0.067(12) 0.067(10) -0.005(9) 0.003(8) 0.000(11) C53 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) C54 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) C55 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) C56 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) C57 0.046(9) 0.070(11) 0.043(7) -0.013(7) -0.008(6) 0.028(9) C58 0.072(12) 0.079(12) 0.050(8) 0.003(8) 0.021(7) 0.017(10) C59 0.060(9) 0.054(10) 0.069(9) 0.008(8) 0.034(7) 0.000(10) C60 0.045(9) 0.068(12) 0.072(9) -0.010(8) 0.028(7) -0.006(9) C61 0.104(14) 0.037(9) 0.105(12) 0.005(10) 0.045(11) -0.023(12) C62 0.113(17) 0.058(13) 0.102(14) -0.006(10) 0.047(12) -0.004(12) C63 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) C64 0.039(3) 0.090(6) 0.059(4) -0.005(3) 0.010(3) 0.012(4) O9 0.096(6) 0.124(7) 0.094(5) 0.002(5) 0.020(4) 0.024(6) O10 0.096(6) 0.124(7) 0.094(5) 0.002(5) 0.020(4) 0.024(6) O11 0.096(6) 0.124(7) 0.094(5) 0.002(5) 0.020(4) 0.024(6) N9 0.096(6) 0.124(7) 0.094(5) 0.002(5) 0.020(4) 0.024(6) O15 0.074(5) 0.076(5) 0.092(5) 0.007(4) 0.018(4) -0.002(5) O17 0.074(5) 0.076(5) 0.092(5) 0.007(4) 0.018(4) -0.002(5) O18 0.074(5) 0.076(5) 0.092(5) 0.007(4) 0.018(4) -0.002(5) O19 0.074(5) 0.076(5) 0.092(5) 0.007(4) 0.018(4) -0.002(5) O20 0.074(5) 0.076(5) 0.092(5) 0.007(4) 0.018(4) -0.002(5) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 2.062(10) . . yes Mn1 O3 1.909(11) . . yes Mn1 N1 2.004(12) . . yes Mn1 N2 2.296(11) . . yes Mn1 N3 2.118(11) . . yes Mn1 N4 1.939(16) . . yes Mn2 N8 1.961(13) . . yes Mn2 N7 2.176(12) . . yes Mn2 O7 1.914(11) . . yes Mn2 N5 1.978(13) . . yes Mn2 O5 2.016(11) . . yes Mn2 N6 2.245(13) . . yes O1 C1 1.268(16) . . yes O2 C3 1.365(16) . . yes O2 C4 1.426(18) . . yes O3 C22 1.34(2) . . yes O4 C24 1.45(3) . . yes O4 C25 1.44(3) . . yes O5 C33 1.352(16) . . yes O6 C36 1.430(18) . . yes O6 C35 1.420(16) . . yes O7 C54 1.31(2) . . yes O8 C56 1.42(2) . . yes O8 C57 1.38(2) . . yes O12 N10 1.22(4) . . yes O12 O13A 1.40(5) . . yes O12 O12A 0.84(6) . . yes O12A O14 1.56(5) . . yes O12A N10 1.25(4) . . yes O13 O13A 1.42(6) . . yes O13 O14A 1.06(7) . . yes O13 N10 1.24(5) . . yes O13A N10 1.28(4) . . yes O14 N10 1.25(4) . . yes O14 O14A 1.19(6) . . yes O14A N10 1.24(5) . . yes O9 N9 1.20(3) . . yes O10 N9 1.23(3) . . yes O11 N9 1.26(2) . . yes N1 C13 1.292(18) . . yes N1 C14 1.456(18) . . yes N2 C16 1.442(18) . . yes N2 C15 1.51(2) . . yes N3 C18 1.56(2) . . yes N3 C17 1.43(2) . . yes N4 C19 1.49(2) . . yes N4 C20 1.28(3) . . yes N2 H2N 0.9300 . . no N3 H3N 0.9300 . . no N5 C45 1.284(19) . . yes N5 C46 1.529(19) . . yes N6 C47 1.48(2) . . yes N6 C48 1.43(2) . . yes N7 C50 1.51(2) . . yes N7 C49 1.47(2) . . yes N8 C51 1.471(19) . . yes N8 C52 1.28(2) . . yes N6 H6N 0.9300 . . no N7 H7N 0.9300 . . no C1 C2 1.431(18) . . no C1 C12 1.417(19) . . no C2 C3 1.382(18) . . no C3 C10 1.403(19) . . no C4 C5 1.51(2) . . no C5 C6 1.49(2) . . no C6 C7 1.550(18) . . no C7 C8 1.48(2) . . no C8 C9 1.52(2) . . no C10 C11 1.42(2) . . no C11 C12 1.370(18) . . no C12 C13 1.463(19) . . no C14 C15 1.51(2) . . no C16 C17 1.52(3) . . no C18 C19 1.47(2) . . no C20 C21 1.40(3) . . no C21 C32 1.41(3) . . no C21 C22 1.45(2) . . no C22 C23 1.37(3) . . no C23 C24 1.41(3) . . no C24 C31 1.36(4) . . no C25 C26 1.55(3) . . no C26 C27 1.48(3) . . no C27 C28 1.53(3) . . no C28 C29 1.51(3) . . no C29 C30 1.56(3) . . no C31 C32 1.46(4) . . no C2 H2 0.9500 . . no C4 H4A 0.9900 . . no C4 H4B 0.9900 . . no C5 H5B 0.9900 . . no C5 H5A 0.9900 . . no C6 H6B 0.9900 . . no C6 H6A 0.9900 . . no C7 H7B 0.9900 . . no C7 H7A 0.9900 . . no C8 H8A 0.9900 . . no C8 H8B 0.9900 . . no C9 H9C 0.9800 . . no C9 H9B 0.9800 . . no C9 H9A 0.9800 . . no C10 H10 0.9500 . . no C11 H11 0.9500 . . no C13 H13 0.9500 . . no C14 H14B 0.9900 . . no C14 H14A 0.9900 . . no C15 H15B 0.9900 . . no C15 H15A 0.9900 . . no C16 H16A 0.9900 . . no C16 H16B 0.9900 . . no C17 H17B 0.9900 . . no C17 H17A 0.9900 . . no C18 H18A 0.9900 . . no C18 H18B 0.9900 . . no C19 H19B 0.9900 . . no C19 H19A 0.9900 . . no C20 H20 0.9500 . . no C23 H23 0.9500 . . no C25 H25A 0.9900 . . no C25 H25B 0.9900 . . no C26 H26B 0.9900 . . no C26 H26A 0.9900 . . no C27 H27A 0.9900 . . no C27 H27B 0.9900 . . no C28 H28B 0.9900 . . no C28 H28A 0.9900 . . no C29 H29B 0.9900 . . no C29 H29A 0.9900 . . no C30 H30A 0.9800 . . no C30 H30C 0.9800 . . no C30 H30B 0.9800 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C33 C44 1.500(19) . . no C33 C34 1.36(2) . . no C34 C35 1.29(2) . . no C35 C42 1.36(2) . . no C36 C37 1.48(2) . . no C37 C38 1.57(2) . . no C38 C39 1.58(2) . . no C39 C40 1.54(2) . . no C40 C41 1.49(2) . . no C42 C43 1.38(2) . . no C43 C44 1.398(19) . . no C44 C45 1.380(19) . . no C46 C47 1.57(2) . . no C48 C49 1.51(2) . . no C50 C51 1.44(2) . . no C52 C53 1.39(3) . . no C53 C54 1.45(3) . . no C53 C64 1.43(3) . . no C54 C55 1.38(3) . . no C55 C56 1.36(2) . . no C56 C63 1.39(2) . . no C57 C58 1.52(3) . . no C58 C59 1.60(2) . . no C59 C60 1.56(2) . . no C60 C61 1.53(2) . . no C61 C62 1.52(3) . . no C63 C64 1.32(3) . . no C34 H34 0.9500 . . no C36 H36A 0.9900 . . no C36 H36B 0.9900 . . no C37 H37A 0.9900 . . no C37 H37B 0.9900 . . no C38 H38A 0.9900 . . no C38 H38B 0.9900 . . no C39 H39A 0.9900 . . no C39 H39B 0.9900 . . no C40 H40A 0.9900 . . no C40 H40B 0.9900 . . no C41 H41A 0.9800 . . no C41 H41B 0.9800 . . no C41 H41C 0.9800 . . no C42 H42 0.9500 . . no C43 H43 0.9500 . . no C45 H45 0.9500 . . no C46 H46A 0.9900 . . no C46 H46B 0.9900 . . no C47 H47B 0.9900 . . no C47 H47A 0.9900 . . no C48 H48A 0.9900 . . no C48 H48B 0.9900 . . no C49 H49B 0.9900 . . no C49 H49A 0.9900 . . no C50 H50A 0.9900 . . no C50 H50B 0.9900 . . no C51 H51B 0.9900 . . no C51 H51A 0.9900 . . no C52 H52 0.9500 . . no C55 H55 0.9500 . . no C57 H57A 0.9900 . . no C57 H57B 0.9900 . . no C58 H58A 0.9900 . . no C58 H58B 0.9900 . . no C59 H59A 0.9900 . . no C59 H59B 0.9900 . . no C60 H60A 0.9900 . . no C60 H60B 0.9900 . . no C61 H61A 0.9900 . . no C61 H61B 0.9900 . . no C62 H62A 0.9800 . . no C62 H62B 0.9800 . . no C62 H62C 0.9800 . . no C63 H63 0.9500 . . no C64 H64 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 O1 Mn1 O3 105.3(4) . . . yes O1 Mn1 N1 88.4(4) . . . yes O1 Mn1 N2 161.2(4) . . . yes O1 Mn1 N3 88.1(4) . . . yes O1 Mn1 N4 93.8(5) . . . yes O3 Mn1 N1 91.1(4) . . . yes O3 Mn1 N2 90.3(4) . . . yes O3 Mn1 N3 164.4(5) . . . yes O3 Mn1 N4 89.5(5) . . . yes N1 Mn1 N2 80.7(4) . . . yes N1 Mn1 N3 97.2(5) . . . yes N1 Mn1 N4 177.4(5) . . . yes N2 Mn1 N3 78.1(4) . . . yes N2 Mn1 N4 96.8(5) . . . yes N3 Mn1 N4 81.6(6) . . . yes O5 Mn2 N5 89.7(4) . . . yes O5 Mn2 N6 162.6(5) . . . yes O5 Mn2 N7 88.5(4) . . . yes O5 Mn2 N8 90.7(5) . . . yes O7 Mn2 N5 94.7(5) . . . yes O7 Mn2 N6 90.2(5) . . . yes O7 Mn2 N7 164.0(5) . . . yes O7 Mn2 N8 89.7(5) . . . yes N5 Mn2 N6 80.5(5) . . . yes N5 Mn2 N7 93.8(5) . . . yes N5 Mn2 N8 175.4(5) . . . yes N6 Mn2 N7 77.9(5) . . . yes N6 Mn2 N8 97.9(6) . . . yes N7 Mn2 N8 81.6(5) . . . yes O5 Mn2 O7 105.0(4) . . . yes Mn1 O1 C1 126.0(9) . . . yes C3 O2 C4 118.4(10) . . . yes Mn1 O3 C22 125.5(8) . . . yes C24 O4 C25 118.7(16) . . . yes Mn2 O5 C33 130.6(9) . . . yes C35 O6 C36 118.5(11) . . . yes Mn2 O7 C54 127.2(10) . . . yes C56 O8 C57 117.3(13) . . . yes O13A O12 N10 58(3) . . . yes O12A O12 N10 72(4) . . . yes O12A O12 O13A 130(5) . . . yes O12 O12A O14 119(4) . . . yes O12 O12A N10 68(4) . . . yes O14 O12A N10 51(2) . . . yes O13A O13 O14A 120(4) . . . yes O14A O13 N10 65(4) . . . yes O13A O13 N10 57(2) . . . yes O12 O13A O13 108(3) . . . yes O12 O13A N10 54(2) . . . yes O13 O13A N10 54(3) . . . yes O12A O14 O14A 112(3) . . . yes O12A O14 N10 51(2) . . . yes O14A O14 N10 61(3) . . . yes O13 O14A O14 124(4) . . . yes O13 O14A N10 65(3) . . . yes O14 O14A N10 62(3) . . . yes Mn1 N1 C13 125.2(9) . . . yes Mn1 N1 C14 116.1(9) . . . yes C13 N1 C14 118.4(13) . . . yes Mn1 N2 C16 108.7(9) . . . yes C15 N2 C16 116.9(13) . . . yes Mn1 N2 C15 102.7(7) . . . yes C17 N3 C18 110.8(11) . . . yes Mn1 N3 C17 113.0(10) . . . yes Mn1 N3 C18 108.6(10) . . . yes Mn1 N4 C20 126.3(13) . . . yes C19 N4 C20 122.2(16) . . . yes Mn1 N4 C19 111.5(12) . . . yes Mn1 N2 H2N 109.00 . . . no C15 N2 H2N 109.00 . . . no C16 N2 H2N 109.00 . . . no C18 N3 H3N 108.00 . . . no C17 N3 H3N 108.00 . . . no Mn1 N3 H3N 108.00 . . . no C45 N5 C46 113.1(13) . . . yes Mn2 N5 C45 126.6(10) . . . yes Mn2 N5 C46 120.2(9) . . . yes Mn2 N6 C48 112.3(10) . . . yes Mn2 N6 C47 101.7(9) . . . yes C47 N6 C48 115.9(14) . . . yes Mn2 N7 C50 104.9(10) . . . yes C49 N7 C50 113.7(13) . . . yes Mn2 N7 C49 109.1(9) . . . yes C51 N8 C52 123.4(14) . . . yes Mn2 N8 C51 112.1(10) . . . yes Mn2 N8 C52 123.9(13) . . . yes C48 N6 H6N 109.00 . . . no C47 N6 H6N 109.00 . . . no Mn2 N6 H6N 109.00 . . . no C50 N7 H7N 110.00 . . . no Mn2 N7 H7N 110.00 . . . no C49 N7 H7N 110.00 . . . no O12A N10 O14 77(3) . . . yes O13 N10 O14 106(4) . . . yes O12A N10 O13A 108(3) . . . yes O12 N10 O14 117(4) . . . yes O12 N10 O14A 170(4) . . . yes O12A N10 O14A 134(4) . . . yes O13 N10 O13A 69(3) . . . yes O14 N10 O14A 58(3) . . . yes O13 N10 O14A 51(3) . . . yes O12A N10 O13 170(4) . . . yes O12 N10 O13A 68(3) . . . yes O13A N10 O14 174(3) . . . yes O12 N10 O12A 40(3) . . . yes O13A N10 O14A 118(4) . . . yes O12 N10 O13 137(4) . . . yes O10 N9 O11 114(2) . . . yes O9 N9 O11 126(2) . . . yes O9 N9 O10 119.5(19) . . . yes C2 C1 C12 116.1(11) . . . no O1 C1 C2 117.7(12) . . . yes O1 C1 C12 126.2(12) . . . yes C1 C2 C3 121.0(13) . . . no C2 C3 C10 121.7(12) . . . no O2 C3 C10 113.3(11) . . . yes O2 C3 C2 124.8(12) . . . yes O2 C4 C5 109.4(11) . . . yes C4 C5 C6 111.8(12) . . . no C5 C6 C7 116.2(11) . . . no C6 C7 C8 117.4(11) . . . no C7 C8 C9 113.2(12) . . . no C3 C10 C11 117.8(11) . . . no C10 C11 C12 120.4(13) . . . no C11 C12 C13 116.2(12) . . . no C1 C12 C13 120.8(11) . . . no C1 C12 C11 122.9(12) . . . no N1 C13 C12 127.4(13) . . . yes N1 C14 C15 111.9(14) . . . yes N2 C15 C14 110.0(11) . . . yes N2 C16 C17 113.6(12) . . . yes N3 C17 C16 110.8(14) . . . yes N3 C18 C19 107.6(12) . . . yes N4 C19 C18 107.0(13) . . . yes N4 C20 C21 125.6(17) . . . yes C22 C21 C32 116.6(18) . . . no C20 C21 C32 120.8(17) . . . no C20 C21 C22 122.6(16) . . . no O3 C22 C21 119.1(14) . . . yes O3 C22 C23 118.9(14) . . . yes C21 C22 C23 122.0(16) . . . no C22 C23 C24 118.0(18) . . . no C23 C24 C31 125(3) . . . no O4 C24 C23 121(2) . . . yes O4 C24 C31 114(2) . . . yes O4 C25 C26 113(2) . . . yes C25 C26 C27 116.8(19) . . . no C26 C27 C28 102.7(18) . . . no C27 C28 C29 124(2) . . . no C28 C29 C30 108.8(19) . . . no C24 C31 C32 116(2) . . . no C21 C32 C31 121.9(18) . . . no C3 C2 H2 119.00 . . . no C1 C2 H2 120.00 . . . no O2 C4 H4B 110.00 . . . no C5 C4 H4A 110.00 . . . no C5 C4 H4B 110.00 . . . no O2 C4 H4A 110.00 . . . no H4A C4 H4B 108.00 . . . no H5A C5 H5B 108.00 . . . no C6 C5 H5B 109.00 . . . no C6 C5 H5A 109.00 . . . no C4 C5 H5B 109.00 . . . no C4 C5 H5A 110.00 . . . no H6A C6 H6B 107.00 . . . no C7 C6 H6B 108.00 . . . no C5 C6 H6A 108.00 . . . no C7 C6 H6A 108.00 . . . no C5 C6 H6B 108.00 . . . no C6 C7 H7B 108.00 . . . no C8 C7 H7A 108.00 . . . no C6 C7 H7A 108.00 . . . no C8 C7 H7B 108.00 . . . no H7A C7 H7B 107.00 . . . no C9 C8 H8B 109.00 . . . no C9 C8 H8A 109.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no H8A C8 H8B 108.00 . . . no H9B C9 H9C 110.00 . . . no C8 C9 H9C 109.00 . . . no H9A C9 H9B 110.00 . . . no C8 C9 H9A 109.00 . . . no C8 C9 H9B 109.00 . . . no H9A C9 H9C 110.00 . . . no C11 C10 H10 121.00 . . . no C3 C10 H10 121.00 . . . no C10 C11 H11 120.00 . . . no C12 C11 H11 120.00 . . . no C12 C13 H13 116.00 . . . no N1 C13 H13 116.00 . . . no N1 C14 H14A 109.00 . . . no H14A C14 H14B 108.00 . . . no C15 C14 H14B 109.00 . . . no C15 C14 H14A 109.00 . . . no N1 C14 H14B 109.00 . . . no N2 C15 H15B 110.00 . . . no N2 C15 H15A 110.00 . . . no H15A C15 H15B 108.00 . . . no C14 C15 H15B 110.00 . . . no C14 C15 H15A 110.00 . . . no C17 C16 H16B 109.00 . . . no N2 C16 H16B 109.00 . . . no C17 C16 H16A 109.00 . . . no H16A C16 H16B 108.00 . . . no N2 C16 H16A 109.00 . . . no N3 C17 H17A 110.00 . . . no H17A C17 H17B 108.00 . . . no C16 C17 H17B 109.00 . . . no C16 C17 H17A 110.00 . . . no N3 C17 H17B 109.00 . . . no C19 C18 H18B 110.00 . . . no C19 C18 H18A 110.00 . . . no N3 C18 H18B 110.00 . . . no N3 C18 H18A 110.00 . . . no H18A C18 H18B 108.00 . . . no N4 C19 H19A 110.00 . . . no N4 C19 H19B 110.00 . . . no C18 C19 H19A 110.00 . . . no C18 C19 H19B 110.00 . . . no H19A C19 H19B 109.00 . . . no N4 C20 H20 117.00 . . . no C21 C20 H20 117.00 . . . no C22 C23 H23 121.00 . . . no C24 C23 H23 121.00 . . . no O4 C25 H25A 109.00 . . . no O4 C25 H25B 109.00 . . . no C26 C25 H25A 109.00 . . . no C26 C25 H25B 109.00 . . . no H25A C25 H25B 108.00 . . . no H26A C26 H26B 107.00 . . . no C27 C26 H26B 108.00 . . . no C27 C26 H26A 108.00 . . . no C25 C26 H26A 108.00 . . . no C25 C26 H26B 108.00 . . . no C26 C27 H27A 111.00 . . . no C26 C27 H27B 111.00 . . . no C28 C27 H27A 111.00 . . . no C28 C27 H27B 111.00 . . . no H27A C27 H27B 109.00 . . . no C27 C28 H28A 106.00 . . . no H28A C28 H28B 106.00 . . . no C27 C28 H28B 106.00 . . . no C29 C28 H28B 106.00 . . . no C29 C28 H28A 106.00 . . . no H29A C29 H29B 108.00 . . . no C30 C29 H29B 110.00 . . . no C28 C29 H29B 110.00 . . . no C30 C29 H29A 110.00 . . . no C28 C29 H29A 110.00 . . . no C29 C30 H30A 109.00 . . . no C29 C30 H30B 109.00 . . . no C29 C30 H30C 109.00 . . . no H30A C30 H30B 109.00 . . . no H30A C30 H30C 110.00 . . . no H30B C30 H30C 110.00 . . . no C24 C31 H31 122.00 . . . no C32 C31 H31 122.00 . . . no C31 C32 H32 119.00 . . . no C21 C32 H32 119.00 . . . no O5 C33 C34 122.2(13) . . . yes C34 C33 C44 118.7(12) . . . no O5 C33 C44 119.1(12) . . . yes C33 C34 C35 121.9(15) . . . no O6 C35 C42 112.1(12) . . . yes C34 C35 C42 124.5(13) . . . no O6 C35 C34 123.4(13) . . . yes O6 C36 C37 106.6(11) . . . yes C36 C37 C38 109.6(12) . . . no C37 C38 C39 112.7(12) . . . no C38 C39 C40 113.2(13) . . . no C39 C40 C41 111.3(14) . . . no C35 C42 C43 117.3(13) . . . no C42 C43 C44 123.0(13) . . . no C43 C44 C45 122.2(13) . . . no C33 C44 C45 123.0(12) . . . no C33 C44 C43 114.6(11) . . . no N5 C45 C44 130.5(15) . . . yes N5 C46 C47 104.5(12) . . . yes N6 C47 C46 114.6(12) . . . yes N6 C48 C49 112.6(13) . . . yes N7 C49 C48 111.8(15) . . . yes N7 C50 C51 112.6(12) . . . yes N8 C51 C50 106.2(14) . . . yes N8 C52 C53 129.6(18) . . . yes C52 C53 C54 120.3(17) . . . no C52 C53 C64 122.5(17) . . . no C54 C53 C64 117.2(18) . . . no O7 C54 C55 121.0(16) . . . yes O7 C54 C53 121.4(18) . . . yes C53 C54 C55 117.6(16) . . . no C54 C55 C56 123.0(17) . . . no O8 C56 C55 126.5(16) . . . yes C55 C56 C63 119.0(19) . . . no O8 C56 C63 114.5(15) . . . yes O8 C57 C58 103.4(13) . . . yes C57 C58 C59 112.0(14) . . . no C58 C59 C60 111.4(14) . . . no C59 C60 C61 108.8(14) . . . no C60 C61 C62 109.5(17) . . . no C56 C63 C64 121.7(17) . . . no C53 C64 C63 121.4(17) . . . no C35 C34 H34 119.00 . . . no C33 C34 H34 119.00 . . . no O6 C36 H36A 110.00 . . . no O6 C36 H36B 110.00 . . . no C37 C36 H36A 110.00 . . . no C37 C36 H36B 110.00 . . . no H36A C36 H36B 109.00 . . . no C36 C37 H37B 110.00 . . . no H37A C37 H37B 108.00 . . . no C38 C37 H37A 110.00 . . . no C38 C37 H37B 110.00 . . . no C36 C37 H37A 110.00 . . . no H38A C38 H38B 108.00 . . . no C39 C38 H38B 109.00 . . . no C39 C38 H38A 109.00 . . . no C37 C38 H38A 109.00 . . . no C37 C38 H38B 109.00 . . . no C40 C39 H39A 109.00 . . . no C40 C39 H39B 109.00 . . . no H39A C39 H39B 108.00 . . . no C38 C39 H39B 109.00 . . . no C38 C39 H39A 109.00 . . . no C39 C40 H40A 109.00 . . . no C41 C40 H40A 109.00 . . . no C41 C40 H40B 109.00 . . . no C39 C40 H40B 109.00 . . . no H40A C40 H40B 108.00 . . . no C40 C41 H41B 109.00 . . . no C40 C41 H41C 109.00 . . . no C40 C41 H41A 109.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no H41B C41 H41C 110.00 . . . no C43 C42 H42 121.00 . . . no C35 C42 H42 122.00 . . . no C44 C43 H43 118.00 . . . no C42 C43 H43 119.00 . . . no N5 C45 H45 115.00 . . . no C44 C45 H45 115.00 . . . no H46A C46 H46B 109.00 . . . no N5 C46 H46B 111.00 . . . no N5 C46 H46A 111.00 . . . no C47 C46 H46A 111.00 . . . no C47 C46 H46B 111.00 . . . no N6 C47 H47A 109.00 . . . no H47A C47 H47B 108.00 . . . no C46 C47 H47B 109.00 . . . no N6 C47 H47B 109.00 . . . no C46 C47 H47A 109.00 . . . no N6 C48 H48B 109.00 . . . no C49 C48 H48A 109.00 . . . no C49 C48 H48B 109.00 . . . no H48A C48 H48B 108.00 . . . no N6 C48 H48A 109.00 . . . no H49A C49 H49B 108.00 . . . no N7 C49 H49B 109.00 . . . no C48 C49 H49A 109.00 . . . no N7 C49 H49A 109.00 . . . no C48 C49 H49B 109.00 . . . no N7 C50 H50A 109.00 . . . no N7 C50 H50B 109.00 . . . no H50A C50 H50B 108.00 . . . no C51 C50 H50A 109.00 . . . no C51 C50 H50B 109.00 . . . no N8 C51 H51B 110.00 . . . no C50 C51 H51A 111.00 . . . no C50 C51 H51B 110.00 . . . no H51A C51 H51B 109.00 . . . no N8 C51 H51A 110.00 . . . no N8 C52 H52 115.00 . . . no C53 C52 H52 116.00 . . . no C54 C55 H55 118.00 . . . no C56 C55 H55 118.00 . . . no O8 C57 H57B 111.00 . . . no C58 C57 H57A 111.00 . . . no O8 C57 H57A 111.00 . . . no H57A C57 H57B 109.00 . . . no C58 C57 H57B 111.00 . . . no H58A C58 H58B 108.00 . . . no C59 C58 H58B 109.00 . . . no C57 C58 H58A 109.00 . . . no C59 C58 H58A 109.00 . . . no C57 C58 H58B 109.00 . . . no C58 C59 H59B 109.00 . . . no C60 C59 H59A 109.00 . . . no C58 C59 H59A 110.00 . . . no H59A C59 H59B 108.00 . . . no C60 C59 H59B 109.00 . . . no H60A C60 H60B 108.00 . . . no C61 C60 H60B 110.00 . . . no C59 C60 H60A 110.00 . . . no C59 C60 H60B 110.00 . . . no C61 C60 H60A 110.00 . . . no H61A C61 H61B 108.00 . . . no C60 C61 H61B 110.00 . . . no C62 C61 H61A 110.00 . . . no C60 C61 H61A 110.00 . . . no C62 C61 H61B 110.00 . . . no C61 C62 H62B 109.00 . . . no C61 C62 H62C 109.00 . . . no C61 C62 H62A 110.00 . . . no H62A C62 H62C 109.00 . . . no H62B C62 H62C 109.00 . . . no H62A C62 H62B 110.00 . . . no C64 C63 H63 119.00 . . . no C56 C63 H63 119.00 . . . no C63 C64 H64 119.00 . . . no C53 C64 H64 120.00 . . . 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 O3 Mn1 O1 C1 65.6(12) . . . . no N1 Mn1 O1 C1 -25.2(12) . . . . no N3 Mn1 O1 C1 -122.4(12) . . . . no N4 Mn1 O1 C1 156.1(12) . . . . no O1 Mn1 O3 C22 131.0(11) . . . . no N1 Mn1 O3 C22 -140.4(12) . . . . no N2 Mn1 O3 C22 -59.7(12) . . . . no N4 Mn1 O3 C22 37.1(12) . . . . no O1 Mn1 N1 C13 22.0(11) . . . . no O1 Mn1 N1 C14 -164.2(10) . . . . no O3 Mn1 N1 C13 -83.3(12) . . . . no O3 Mn1 N1 C14 90.6(10) . . . . no N2 Mn1 N1 C13 -173.5(12) . . . . no N2 Mn1 N1 C14 0.4(9) . . . . no N3 Mn1 N1 C13 109.9(11) . . . . no N3 Mn1 N1 C14 -76.3(10) . . . . no O3 Mn1 N2 C15 -67.8(9) . . . . no O3 Mn1 N2 C16 167.7(10) . . . . no N1 Mn1 N2 C15 23.3(9) . . . . no N1 Mn1 N2 C16 -101.2(11) . . . . no N3 Mn1 N2 C15 122.7(10) . . . . no N3 Mn1 N2 C16 -1.8(10) . . . . no N4 Mn1 N2 C15 -157.4(10) . . . . no N4 Mn1 N2 C16 78.1(11) . . . . no O1 Mn1 N3 C17 145.3(11) . . . . no O1 Mn1 N3 C18 -91.4(8) . . . . no N1 Mn1 N3 C17 57.1(11) . . . . no N1 Mn1 N3 C18 -179.6(8) . . . . no N2 Mn1 N3 C17 -21.8(11) . . . . no N2 Mn1 N3 C18 101.5(9) . . . . no N4 Mn1 N3 C17 -120.6(12) . . . . no N4 Mn1 N3 C18 2.8(9) . . . . no O1 Mn1 N4 C19 57.7(10) . . . . no O1 Mn1 N4 C20 -124.0(13) . . . . no O3 Mn1 N4 C19 163.0(10) . . . . no O3 Mn1 N4 C20 -18.7(14) . . . . no N2 Mn1 N4 C19 -106.7(10) . . . . no N2 Mn1 N4 C20 71.6(14) . . . . no N3 Mn1 N4 C19 -29.8(9) . . . . no N3 Mn1 N4 C20 148.4(14) . . . . no N5 Mn2 N7 C50 -177.4(10) . . . . no N6 Mn2 N7 C49 24.2(11) . . . . no N6 Mn2 N7 C50 -98.0(11) . . . . no N8 Mn2 N7 C49 124.2(12) . . . . no O7 Mn2 O5 C33 -88.0(11) . . . . no N5 Mn2 O5 C33 6.8(11) . . . . no N7 Mn2 O5 C33 100.5(11) . . . . no N8 Mn2 O5 C33 -177.9(11) . . . . no O5 Mn2 O7 C54 -122.5(14) . . . . no N5 Mn2 O7 C54 146.6(14) . . . . no N6 Mn2 O7 C54 66.1(15) . . . . no N8 Mn2 O7 C54 -31.8(15) . . . . no O5 Mn2 N5 C45 -5.5(11) . . . . no O5 Mn2 N5 C46 178.0(9) . . . . no O7 Mn2 N5 C45 99.5(12) . . . . no O7 Mn2 N5 C46 -76.9(10) . . . . no N6 Mn2 N5 C45 -171.1(12) . . . . no N6 Mn2 N5 C46 12.5(9) . . . . no N7 Mn2 N5 C45 -94.1(12) . . . . no N7 Mn2 N5 C46 89.5(10) . . . . no O7 Mn2 N6 C47 63.8(10) . . . . no O7 Mn2 N6 C48 -171.6(13) . . . . no N5 Mn2 N6 C47 -31.0(10) . . . . no N5 Mn2 N6 C48 93.7(13) . . . . no N7 Mn2 N6 C47 -126.9(11) . . . . no N7 Mn2 N6 C48 -2.3(13) . . . . no N8 Mn2 N6 C47 153.4(10) . . . . no N8 Mn2 N6 C48 -81.9(13) . . . . no O5 Mn2 N7 C49 -144.8(11) . . . . no O5 Mn2 N7 C50 93.0(10) . . . . no N5 Mn2 N7 C49 -55.2(12) . . . . no O7 Mn2 N8 C51 -168.4(9) . . . . no O7 Mn2 N8 C52 19.9(13) . . . . no N6 Mn2 N8 C51 101.5(9) . . . . no N6 Mn2 N8 C52 -70.2(13) . . . . no N8 Mn2 N7 C50 2.1(10) . . . . no O5 Mn2 N8 C51 -63.4(9) . . . . no O5 Mn2 N8 C52 124.9(13) . . . . no N7 Mn2 N8 C51 25.1(9) . . . . no N7 Mn2 N8 C52 -146.7(13) . . . . no Mn1 O1 C1 C2 -162.8(9) . . . . no Mn1 O1 C1 C12 16(2) . . . . no C4 O2 C3 C10 -177.0(11) . . . . no C4 O2 C3 C2 8.5(19) . . . . no C3 O2 C4 C5 178.8(11) . . . . no Mn1 O3 C22 C23 147.7(12) . . . . no Mn1 O3 C22 C21 -34.3(18) . . . . no C24 O4 C25 C26 -176.0(18) . . . . no C25 O4 C24 C23 -4(3) . . . . no C25 O4 C24 C31 174(2) . . . . no Mn2 O5 C33 C34 172.7(10) . . . . no Mn2 O5 C33 C44 -6.6(17) . . . . no C36 O6 C35 C42 176.9(11) . . . . no C36 O6 C35 C34 -4.4(19) . . . . no C35 O6 C36 C37 -179.0(10) . . . . no Mn2 O7 C54 C55 -151.7(12) . . . . no Mn2 O7 C54 C53 29(2) . . . . no C57 O8 C56 C55 -3(2) . . . . no C56 O8 C57 C58 -173.5(13) . . . . no C57 O8 C56 C63 179.8(14) . . . . no N10 O12 O12A O14 4(4) . . . . no O13A O12 N10 O14 -178(4) . . . . no O12A O12 N10 O13A 172(5) . . . . no O12A O12 N10 O14 -5(5) . . . . no O13A O12 O12A O14 13(9) . . . . no O13A O12 O12A N10 9(5) . . . . no O12A O12 O13A N10 -10(6) . . . . no N10 O12 O13A O13 4(3) . . . . no O12A O12 O13A O13 -6(8) . . . . no O13A O12 N10 O13 -6(5) . . . . no O13A O12 N10 O12A -172(5) . . . . no O12A O12 N10 O13 167(5) . . . . no O12 O12A O14 N10 -5(5) . . . . no O14 O12A N10 O12 -175(5) . . . . no O14 O12A N10 O13A 177(4) . . . . no O12 O12A O14 O14A 0(7) . . . . no O12 O12A N10 O13A -8(5) . . . . no O12 O12A N10 O14 175(5) . . . . no N10 O12A O14 O14A 5(3) . . . . no O12 O12A N10 O14A 169(5) . . . . no O14 O12A N10 O14A -7(4) . . . . no N10 O13 O14A O14 20(4) . . . . no O13A O13 N10 O12 6(5) . . . . no O13A O13 O14A N10 14(4) . . . . no O13A O13 N10 O14A -166(4) . . . . no O14A O13 N10 O12 171(5) . . . . no O13A O13 N10 O14 178(4) . . . . no O14A O13 O13A N10 -15(4) . . . . no N10 O13 O13A O12 -4(3) . . . . no O13A O13 O14A O14 34(7) . . . . no O14A O13 O13A O12 -19(6) . . . . no O14A O13 N10 O13A 166(4) . . . . no O14A O13 N10 O14 -16(4) . . . . no O12 O13A N10 O13 176(4) . . . . no O13 O13A N10 O14A 13(3) . . . . no O12 O13A N10 O14A -172(4) . . . . no O12 O13A N10 O12A 5(3) . . . . no O13 O13A N10 O12 -176(4) . . . . no O13 O13A N10 O12A -171(4) . . . . no O12A O14 N10 O12 4(3) . . . . no O14A O14 N10 O12 -171(4) . . . . no O12A O14 N10 O13 -171(4) . . . . no O12A O14 N10 O14A 174(4) . . . . no O12A O14 O14A N10 -5(3) . . . . no N10 O14 O14A O13 -21(5) . . . . no O14A O14 N10 O12A -174(4) . . . . no O12A O14 O14A O13 -25(6) . . . . no O14A O14 N10 O13 15(3) . . . . no O13 O14A N10 O13A -15(4) . . . . no O13 O14A N10 O14 161(4) . . . . no O14 O14A N10 O12A 8(5) . . . . no O13 O14A N10 O12A 169(5) . . . . no O14 O14A N10 O13 -161(4) . . . . no O14 O14A N10 O13A -177(4) . . . . no C14 N1 C13 C12 175.4(13) . . . . no Mn1 N1 C13 C12 -11(2) . . . . no Mn1 N1 C14 C15 -25.2(14) . . . . no C13 N1 C14 C15 149.1(13) . . . . no Mn1 N2 C15 C14 -42.3(13) . . . . no C16 N2 C15 C14 76.6(15) . . . . no Mn1 N2 C16 C17 23.8(17) . . . . no C15 N2 C16 C17 -91.8(16) . . . . no Mn1 N3 C17 C16 41.3(15) . . . . no C18 N3 C17 C16 -80.9(16) . . . . no C17 N3 C18 C19 149.0(14) . . . . no Mn1 N3 C18 C19 24.3(13) . . . . no Mn1 N4 C20 C21 -2(2) . . . . no C19 N4 C20 C21 175.8(14) . . . . no C20 N4 C19 C18 -125.7(16) . . . . no Mn1 N4 C19 C18 52.7(14) . . . . no C45 N5 C46 C47 -168.2(11) . . . . no C46 N5 C45 C44 -178.3(14) . . . . no Mn2 N5 C46 C47 8.7(13) . . . . no Mn2 N5 C45 C44 5(2) . . . . no Mn2 N6 C48 C49 -20(2) . . . . no C48 N6 C47 C46 -75.3(17) . . . . no Mn2 N6 C47 C46 46.9(13) . . . . no C47 N6 C48 C49 96.3(17) . . . . no C50 N7 C49 C48 73.6(17) . . . . no Mn2 N7 C49 C48 -43.1(16) . . . . no C49 N7 C50 C51 -148.8(15) . . . . no Mn2 N7 C50 C51 -29.7(17) . . . . no C52 N8 C51 C50 123.6(17) . . . . no Mn2 N8 C51 C50 -48.1(14) . . . . no C51 N8 C52 C53 -176.9(16) . . . . no Mn2 N8 C52 C53 -6(3) . . . . no O1 C1 C2 C3 174.6(13) . . . . no O1 C1 C12 C13 5(2) . . . . no C12 C1 C2 C3 -4(2) . . . . no O1 C1 C12 C11 -178.4(14) . . . . no C2 C1 C12 C13 -176.0(12) . . . . no C2 C1 C12 C11 1(2) . . . . no C1 C2 C3 O2 179.4(12) . . . . no C1 C2 C3 C10 5(2) . . . . no C2 C3 C10 C11 -2(2) . . . . no O2 C3 C10 C11 -176.9(12) . . . . no O2 C4 C5 C6 -177.4(11) . . . . no C4 C5 C6 C7 177.1(12) . . . . no C5 C6 C7 C8 176.9(13) . . . . no C6 C7 C8 C9 -174.2(12) . . . . no C3 C10 C11 C12 -2(2) . . . . no C10 C11 C12 C13 179.2(13) . . . . no C10 C11 C12 C1 3(2) . . . . no C1 C12 C13 N1 -8(2) . . . . no C11 C12 C13 N1 175.0(14) . . . . no N1 C14 C15 N2 47.0(16) . . . . no N2 C16 C17 N3 -43.5(19) . . . . no N3 C18 C19 N4 -47.7(16) . . . . no N4 C20 C21 C22 16(3) . . . . no N4 C20 C21 C32 -165.7(17) . . . . no C20 C21 C22 O3 3(2) . . . . no C20 C21 C22 C23 -179.0(16) . . . . no C20 C21 C32 C31 -178.4(19) . . . . no C32 C21 C22 C23 2(2) . . . . no C22 C21 C32 C31 0(3) . . . . no C32 C21 C22 O3 -175.5(15) . . . . no O3 C22 C23 C24 174.3(17) . . . . no C21 C22 C23 C24 -4(3) . . . . no C22 C23 C24 C31 2(3) . . . . no C22 C23 C24 O4 -179.3(17) . . . . no O4 C24 C31 C32 -178(2) . . . . no C23 C24 C31 C32 0(4) . . . . no O4 C25 C26 C27 -71(2) . . . . no C25 C26 C27 C28 176.8(19) . . . . no C26 C27 C28 C29 73(2) . . . . no C27 C28 C29 C30 156(2) . . . . no C24 C31 C32 C21 -2(3) . . . . no C44 C33 C34 C35 2(2) . . . . no O5 C33 C34 C35 -177.2(13) . . . . no O5 C33 C44 C43 177.5(11) . . . . no O5 C33 C44 C45 3.3(19) . . . . no C34 C33 C44 C43 -1.9(18) . . . . no C34 C33 C44 C45 -176.0(13) . . . . no C33 C34 C35 O6 -179.1(12) . . . . no C33 C34 C35 C42 -1(2) . . . . no O6 C35 C42 C43 177.5(11) . . . . no C34 C35 C42 C43 -1(2) . . . . no O6 C36 C37 C38 -179.4(10) . . . . no C36 C37 C38 C39 -179.2(11) . . . . no C37 C38 C39 C40 -179.7(11) . . . . no C38 C39 C40 C41 -177.6(12) . . . . no C35 C42 C43 C44 1(2) . . . . no C42 C43 C44 C45 174.4(13) . . . . no C42 C43 C44 C33 0.2(19) . . . . no C33 C44 C45 N5 -3(2) . . . . no C43 C44 C45 N5 -176.6(14) . . . . no N5 C46 C47 N6 -39.1(15) . . . . no N6 C48 C49 N7 43(2) . . . . no N7 C50 C51 N8 50.6(19) . . . . no N8 C52 C53 C64 173.8(17) . . . . no N8 C52 C53 C54 -7(3) . . . . no C54 C53 C64 C63 5(2) . . . . no C64 C53 C54 O7 175.0(15) . . . . no C52 C53 C54 O7 -5(2) . . . . no C52 C53 C54 C55 175.8(16) . . . . no C64 C53 C54 C55 -5(2) . . . . no C52 C53 C64 C63 -175.3(17) . . . . no O7 C54 C55 C56 -177.0(15) . . . . no C53 C54 C55 C56 3(3) . . . . no C54 C55 C56 C63 -1(3) . . . . no C54 C55 C56 O8 -178.1(16) . . . . no C55 C56 C63 C64 1(3) . . . . no O8 C56 C63 C64 178.7(15) . . . . no O8 C57 C58 C59 -179.7(12) . . . . no C57 C58 C59 C60 176.0(12) . . . . no C58 C59 C60 C61 -179.6(13) . . . . no C59 C60 C61 C62 -174.4(14) . . . . no C56 C63 C64 C53 -3(3) . . . . 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 H25B 3.5200 . 1_545 no O1 O3 3.159(15) . . no O1 N1 2.835(14) . . no O1 N3 2.908(14) . . no O1 N4 2.924(18) . . no O1 C13 2.927(18) . . no O1 C19 3.159(19) . . no O3 N4 2.710(17) . . no O3 C15 3.26(2) . . no O3 C20 2.86(2) . . no O3 N2 2.995(14) . . no O3 O1 3.159(15) . . no O3 N1 2.795(17) . . no O5 C45 2.910(19) . . no O5 N5 2.818(16) . . no O5 N7 2.928(15) . . no O5 N8 2.830(16) . . no O5 O7 3.119(16) . . no O5 C51 3.148(17) . . no O7 N6 2.955(16) . . no O7 C52 2.84(2) . . no O7 N8 2.732(17) . . no O7 O5 3.119(16) . . no O7 N5 2.863(16) . . no O7 C47 3.135(19) . . no O9 C47 3.40(2) . 1_545 no O9 N7 3.17(2) . . no O9 C49 3.29(2) . . no O10 C17 3.40(3) . 1_545 no O10 C16 3.40(3) . 1_545 no O11 C49 3.32(2) . . no O11 N7 3.01(2) . . no O11 O15 2.83(2) . . no O12 O13 2.28(5) . . no O12 O14A 2.44(5) . . no O12A O14A 2.29(5) . . no O12A C19 3.30(4) . . no O12A O13 2.48(5) . . no O13 O14 1.99(6) . . no O13 O12A 2.48(5) . . no O13A O14A 2.16(6) . . no O13A C31 3.42(5) . 1_545 no O13A C32 3.28(4) . 1_545 no O13A O14 2.53(4) . . no O14 O13 1.99(6) . . no O14 O13A 2.53(4) . . no O14A O12A 2.29(5) . . no O14A O12 2.44(5) . . no O14A C52 3.37(4) . 1_655 no O15 O11 2.83(2) . . no O15 N3 3.053(19) . . no O15 C45 3.380(19) . . no O15 C17 3.19(2) . . no O15 O20 2.91(3) . . no O17 O18 2.74(3) . . no O17 O18 2.73(3) . 2_655 no O17 O12A 3.24(4) . 2_655 no O17 O12 2.72(4) . 2_655 no O18 O17 2.74(3) . . no O19 N6 2.95(3) . . no O19 C48 3.21(3) . . no O20 C49 3.25(3) . . no O20 O15 2.91(3) . . no O1 H25B 2.7900 . 1_545 no O1 H3N 2.6900 . . no O1 H15B 2.7800 . 1_545 no O1 H19B 2.6700 . . no O3 H15B 2.8900 . . no O4 H27A 2.9000 . . no O5 H51A 2.7200 . . no O5 H7N 2.7500 . . no O6 H11 2.6600 . 1_545 no O7 H47A 2.6900 . . no O9 H47B 2.4700 . 1_545 no O9 H49A 2.8800 . . no O9 H48A 2.8700 . 1_545 no O9 H7N 2.5500 . . no O10 H17A 2.7500 . 1_545 no O10 H16B 2.6600 . 1_545 no O10 H14B 2.7100 . 1_545 no O11 H7N 2.1800 . . no O11 H47B 2.7400 . 1_545 no O11 H14B 2.8900 . 1_545 no O11 H49B 2.8600 . . no O12 H19A 2.7000 . . no O12A H19A 2.3200 . . no O12A H20 2.6900 . . no O13 H31 2.8200 . 1_545 no O13 H52 2.6500 . 1_655 no O13A H32 2.8700 . 1_545 no O14 H64 2.8600 . 1_655 no O14 H20 2.6900 . . no O14A H64 2.8700 . 1_655 no O14A H52 2.5800 . 1_655 no O15 H15A 2.6700 . 1_545 no O15 H3N 2.2500 . . no O15 H17A 2.7400 . . no O18 H18A 2.8400 . . no O19 H6N 2.1100 . . no O19 H48B 2.6300 . . no O20 H49B 2.5500 . . no N1 N3 3.093(15) . . no N1 N2 2.794(15) . . no N1 C1 2.985(16) . . no N1 C15 2.458(18) . . no N1 C17 3.379(18) . . no N1 O3 2.795(17) . . no N1 O1 2.835(14) . . no N2 O17 3.133(17) . 2_655 no N2 C22 3.349(19) . . no N2 O3 2.995(14) . . no N2 N1 2.794(15) . . no N2 C17 2.48(2) . . no N2 N3 2.785(17) . . no N2 N4 3.176(19) . . no N2 C14 2.47(2) . . no N3 C19 2.45(2) . . no N3 C16 2.429(19) . . no N3 N4 2.66(2) . . no N3 O15 3.053(19) . . no N3 O1 2.908(14) . . no N3 N2 2.785(17) . . no N3 N1 3.093(15) . . no N4 O1 2.924(18) . . no N4 C18 2.38(2) . . no N4 C22 2.95(2) . . no N4 N2 3.176(19) . . no N4 N3 2.66(2) . . no N4 O3 2.710(17) . . no N5 N7 3.035(17) . . no N5 C33 3.044(18) . . no N5 O5 2.818(16) . . no N5 C49 3.236(18) . . no N5 O7 2.863(16) . . no N5 N6 2.736(18) . . no N5 C47 2.446(19) . . no N6 N8 3.18(2) . . no N6 C46 2.56(2) . . no N6 N7 2.779(18) . . no N6 O19 2.95(3) . . no N6 O7 2.955(16) . . no N6 C49 2.44(2) . . no N6 C54 3.41(2) . . no N6 N5 2.736(18) . . no N7 O9 3.17(2) . . no N7 C51 2.45(2) . . no N7 O5 2.928(15) . . no N7 N6 2.779(18) . . no N7 N5 3.035(17) . . no N7 C48 2.467(19) . . no N7 N8 2.709(19) . . no N7 O11 3.01(2) . . no N8 O5 2.830(16) . . no N8 N6 3.18(2) . . no N8 C50 2.33(2) . . no N8 O7 2.732(17) . . no N8 C54 2.95(2) . . no N8 N7 2.709(19) . . no N5 H49B 2.8700 . . no N9 H7N 2.6600 . . no N9 H47B 2.7300 . 1_545 no C10 C43 3.487(19) . . no C14 C17 3.33(2) . . no C16 O12 3.38(4) . 2_655 no C16 O17 3.39(2) . 2_655 no C16 O10 3.40(3) . 1_565 no C17 C14 3.33(2) . . no C17 O15 3.19(2) . . no C17 O10 3.40(3) . 1_565 no C19 O12A 3.30(4) . . no C20 O18 3.20(2) . 2_655 no C21 C26 3.55(3) . 1_545 no C21 O17 3.35(2) . 2_655 no C22 C26 3.47(3) . 1_545 no C26 C22 3.47(3) . 1_565 no C26 C21 3.55(3) . 1_565 no C30 C41 3.47(3) . 2_686 no C31 O13A 3.42(5) . 1_565 no C32 O13A 3.28(4) . 1_565 no C41 C30 3.47(3) . 2_616 no C43 C10 3.487(19) . . no C45 O15 3.380(19) . . no C46 C49 3.44(2) . . no C47 O9 3.40(2) . 1_565 no C48 O19 3.21(3) . . no C49 O11 3.32(2) . . no C49 O9 3.29(2) . . no C49 O20 3.25(3) . . no C49 C46 3.44(2) . . no C52 O14A 3.37(4) . 1_455 no C2 H4A 2.8100 . . no C2 H4B 2.7400 . . no C3 H43 2.9700 . . no C4 H2 2.5400 . . no C10 H7B 3.0400 . 1_565 no C10 H43 2.7800 . . no C11 H43 2.7800 . . no C11 H5B 2.9200 . 1_565 no C12 H6B 3.0800 . 1_565 no C12 H43 3.0000 . . no C13 H4B 2.9700 . 1_565 no C14 H17A 2.8700 . . no C16 H18B 2.8000 . . no C16 H14B 2.9800 . . no C17 H14B 2.9100 . . no C18 H16A 2.9500 . . no C21 H26A 2.7200 . 1_545 no C22 H2N 2.9700 . . no C22 H26A 2.8800 . 1_545 no C23 H29B 3.1000 . 1_545 no C23 H25B 2.7500 . . no C23 H25A 2.8000 . . no C25 H23 2.5300 . . no C26 H29B 3.0700 . . no C29 H26B 2.7800 . . no C29 H6A 3.1000 . 1_575 no C31 H63 2.9300 . 1_655 no C32 H63 2.8100 . 1_655 no C33 H38A 3.0100 . 1_565 no C34 H46B 2.8800 . 1_545 no C34 H36B 2.8000 . . no C34 H36A 2.7800 . . no C35 H39A 3.0400 . 1_565 no C36 H34 2.4700 . . no C41 H30C 2.8500 . 2_616 no C42 H39A 3.0800 . 1_565 no C42 H13 2.7500 . 1_545 no C43 H14A 3.0400 . 1_545 no C43 H37B 2.9700 . 1_565 no C45 H36A 2.9100 . 1_565 no C46 H49B 2.9400 . . no C47 H51A 3.0600 . 1_565 no C48 H50A 2.7400 . . no C50 H48B 2.9500 . . no C52 H57A 3.0900 . 1_545 no C53 H58B 2.9700 . 1_545 no C54 H59B 2.9400 . 1_545 no C54 H6N 3.0400 . . no C55 H57A 2.8900 . . no C55 H60A 3.0700 . 1_545 no C55 H57B 2.7600 . . no C56 H60A 2.9000 . 1_545 no C57 H55 2.5700 . . no C59 H38B 3.0700 . 1_575 no C61 H41C 2.9900 . 1_585 no C64 H58B 3.0700 . 1_545 no H2 H4A 2.4100 . . no H2 H23 2.3200 . 1_545 no H2 H4B 2.2400 . . no H2 C4 2.5400 . . no H2N C22 2.9700 . . no H2N O17 2.3000 . 2_655 no H3N H15A 2.4800 . 1_545 no H3N O15 2.2500 . . no H4A H6A 2.4400 . . no H4A H2 2.4100 . . no H4A C2 2.8100 . . no H4B H6B 2.5300 . . no H4B H2 2.2400 . . no H4B C13 2.9700 . 1_545 no H4B C2 2.7400 . . no H5A H7B 2.5900 . 2_656 no H5A H9A 2.5500 . 1_565 no H5A H7A 2.6000 . . no H5B C11 2.9200 . 1_545 no H5B H7B 2.6000 . . no H5B H9A 2.5300 . 2_656 no H6A H29A 2.4600 . 1_535 no H6A H4A 2.4400 . . no H6A C29 3.1000 . 1_535 no H6B C12 3.0800 . 1_545 no H6B H4B 2.5300 . . no H6B H8B 2.5400 . . no H6N O19 2.1100 . . no H6N C54 3.0400 . . no H7A H5A 2.6000 . . no H7A H9B 2.5500 . . no H7B H5B 2.6000 . . no H7B H5A 2.5900 . 2_646 no H7B H9A 2.4400 . . no H7B C10 3.0400 . 1_545 no H7N O9 2.5500 . . no H7N H47B 2.3800 . 1_545 no H7N O11 2.1800 . . no H7N N9 2.6600 . . no H8A H27B 2.5800 . 1_535 no H8B H6B 2.5400 . . no H9A H7B 2.4400 . . no H9A H5B 2.5300 . 2_646 no H9A H5A 2.5500 . 1_545 no H9B H7A 2.5500 . . no H9C H37A 2.5600 . 2_646 no H11 O6 2.6600 . 1_565 no H11 H13 2.2800 . . no H13 H11 2.2800 . . no H13 H14A 2.1800 . . no H13 H42 2.5100 . 1_565 no H13 C42 2.7500 . 1_565 no H14A H13 2.1800 . . no H14A C43 3.0400 . 1_565 no H14B C16 2.9800 . . no H14B C17 2.9100 . . no H14B H17A 2.2200 . . no H14B O10 2.7100 . 1_565 no H14B O11 2.8900 . 1_565 no H15A H16B 2.3000 . . no H15A O15 2.6700 . 1_565 no H15A H3N 2.4800 . 1_565 no H15B O1 2.7800 . 1_565 no H15B H19B 2.5200 . 1_565 no H15B O3 2.8900 . . no H16A H18B 2.3300 . . no H16A C18 2.9500 . . no H16A O12 2.6500 . 2_655 no H16A O17 2.7700 . 2_655 no H16A O12A 2.8400 . 2_655 no H16B O10 2.6600 . 1_565 no H16B H15A 2.3000 . . no H17A C14 2.8700 . . no H17A O15 2.7400 . . no H17A H14B 2.2200 . . no H17A O10 2.7500 . 1_565 no H17B O13A 2.6900 . 2_655 no H17B H18B 2.3900 . . no H18A O18 2.8400 . . no H18B C16 2.8000 . . no H18B H17B 2.3900 . . no H18B O18 2.9000 . 2_655 no H18B H16A 2.3300 . . no H19A O12A 2.3200 . . no H19A H20 2.2500 . . no H19A O12 2.7000 . . no H19B O1 2.6700 . . no H19B H15B 2.5200 . 1_545 no H20 O18 2.8600 . 2_655 no H20 H19A 2.2500 . . no H20 H32 2.4200 . . no H20 O14 2.6900 . . no H20 O12A 2.6900 . . no H23 H2 2.3200 . 1_565 no H23 H25B 2.3000 . . no H23 C25 2.5300 . . no H23 H25A 2.3100 . . no H25A H23 2.3100 . . no H25A C23 2.8000 . . no H25B Mn1 3.5200 . 1_565 no H25B C23 2.7500 . . no H25B H23 2.3000 . . no H25B O1 2.7900 . 1_565 no H26A C22 2.8800 . 1_565 no H26A H28B 2.0800 . . no H26A C21 2.7200 . 1_565 no H26B C29 2.7800 . . no H26B H29B 2.5100 . . no H27A O4 2.9000 . . no H27B H41A 2.2900 . 2_676 no H27B H8A 2.5800 . 1_575 no H28A H30B 2.2600 . . no H28B H26A 2.0800 . . no H29A H6A 2.4600 . 1_575 no H29B C23 3.1000 . 1_565 no H29B H26B 2.5100 . . no H29B C26 3.0700 . . no H30A H58A 2.4600 . 1_665 no H30B H28A 2.2600 . . no H30C C41 2.8500 . 2_686 no H30C H41A 2.5900 . 2_686 no H31 O13 2.8200 . 1_565 no H32 H20 2.4200 . . no H32 O13A 2.8700 . 1_565 no H34 H36B 2.3200 . . no H34 C36 2.4700 . . no H34 H55 2.5800 . 1_545 no H34 H36A 2.2600 . . no H36A C34 2.7800 . . no H36A C45 2.9100 . 1_545 no H36A H34 2.2600 . . no H36A H38A 2.4900 . . no H36B C34 2.8000 . . no H36B H38B 2.4900 . . no H36B H40B 2.5600 . 1_565 no H36B H34 2.3200 . . no H37A H9C 2.5600 . 2_656 no H37B C43 2.9700 . 1_545 no H38A H36A 2.4900 . . no H38A C33 3.0100 . 1_545 no H38B H40A 2.5900 . . no H38B H36B 2.4900 . . no H38B C59 3.0700 . 1_535 no H39A C42 3.0800 . 1_545 no H39A H41B 2.5200 . . no H39A C35 3.0400 . 1_545 no H39B H41A 2.4700 . . no H40A H38B 2.5900 . . no H40A H62C 2.5900 . 1_525 no H40A H62A 2.5700 . 2_526 no H40B H36B 2.5600 . 1_545 no H41A H39B 2.4700 . . no H41A H30C 2.5900 . 2_616 no H41B H39A 2.5200 . . no H41C H62C 2.5500 . 1_525 no H41C C61 2.9900 . 1_525 no H42 H13 2.5100 . 1_545 no H43 C10 2.7800 . . no H43 C11 2.7800 . . no H43 C12 3.0000 . . no H43 C3 2.9700 . . no H43 H45 2.3600 . . no H45 H43 2.3600 . . no H45 H46A 2.5400 . . no H45 H46B 2.2600 . . no H46A H49B 2.4900 . . no H46A H45 2.5400 . . no H46B C34 2.8800 . 1_565 no H46B H45 2.2600 . . no H47A O7 2.6900 . . no H47A H51A 2.4700 . 1_565 no H47B H48A 2.2400 . . no H47B H7N 2.3800 . 1_565 no H47B N9 2.7300 . 1_565 no H47B O11 2.7400 . 1_565 no H47B O9 2.4700 . 1_565 no H48A H47B 2.2400 . . no H48A O9 2.8700 . 1_565 no H48B O19 2.6300 . . no H48B H50A 2.2900 . . no H48B C50 2.9500 . . no H49A O9 2.8800 . . no H49A H50A 2.5100 . . no H49B O20 2.5500 . . no H49B N5 2.8700 . . no H49B O11 2.8600 . . no H49B C46 2.9400 . . no H49B H46A 2.4900 . . no H50A C48 2.7400 . . no H50A H49A 2.5100 . . no H50A H48B 2.2900 . . no H51A C47 3.0600 . 1_545 no H51A H47A 2.4700 . 1_545 no H51A O5 2.7200 . . no H51B H52 2.2300 . . no H52 O13 2.6500 . 1_455 no H52 O14A 2.5800 . 1_455 no H52 H64 2.4400 . . no H52 H51B 2.2300 . . no H55 H34 2.5800 . 1_565 no H55 C57 2.5700 . . no H55 H57A 2.4500 . . no H55 H57B 2.3000 . . no H57A H59B 2.6000 . . no H57A C52 3.0900 . 1_565 no H57A H55 2.4500 . . no H57A C55 2.8900 . . no H57B H55 2.3000 . . no H57B H62B 2.4800 . 1_545 no H57B C55 2.7600 . . no H58B C64 3.0700 . 1_565 no H58B H60A 2.5900 . . no H58B C53 2.9700 . 1_565 no H59A H61A 2.4600 . . no H59B H57A 2.6000 . . no H59B H61B 2.5400 . . no H59B C54 2.9400 . 1_565 no H60A C55 3.0700 . 1_565 no H60A C56 2.9000 . 1_565 no H60A H58B 2.5900 . . no H60A H62B 2.5500 . . no H60B H62A 2.4500 . . no H61A H59A 2.4600 . . no H61B H59B 2.5400 . . no H62A H60B 2.4500 . . no H62B H60A 2.5500 . . no H62B H57B 2.4800 . 1_565 no H62C H40A 2.5900 . 1_585 no H62C H41C 2.5500 . 1_585 no H64 O14A 2.8700 . 1_455 no H64 H52 2.4400 . . no H64 O14 2.8600 . 1_455 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) # N2 H2N O17 0.9300 2.3000 3.133(17) 148.00 2_655 yes N3 H3N O15 0.9300 2.2500 3.053(19) 144.00 . yes N6 H6N O19 0.9300 2.1100 2.95(3) 149.00 . yes N7 H7N O9 0.9300 2.5500 3.17(2) 124.00 . yes N7 H7N O11 0.9300 2.1800 3.01(2) 148.00 . yes C19 H19A O12A 0.9900 2.3200 3.30(4) 167.00 . yes C47 H47B O9 0.9900 2.4700 3.40(2) 156.00 1_565 yes C49 H49B O20 0.9900 2.5500 3.25(3) 128.00 . yes C52 H52 O14A 0.9500 2.5800 3.37(4) 140.00 1_455 yes _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.18 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.973 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.118 # start Validation Reply Form _vrf_PLAT306_complex3a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 RESPONSE: H atom could not be identified in difference-Fourier maps ; # end Validation Reply Form # Attachment 'complex4a.cif' data_complex4a _database_code_depnum_ccdc_archive 'CCDC 782476' #TrackingRef 'complex4a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H52 Mn N5 O7, 0.75(C3 H6 O)' _chemical_formula_sum 'C36.25 H56.50 Mn N5 O7.75' _chemical_formula_weight 741.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _symmetry_Int_Tables_number 29 _chemical_absolute_configuration rmad loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,y,1/2+z 4 1/2+x,-y,z _cell_length_a 15.997(3) _cell_length_b 14.451(4) _cell_length_c 33.798(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7813(3) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2478 _cell_measurement_theta_min 1.84 _cell_measurement_theta_max 23.95 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3168 _exptl_absorpt_coefficient_mu 0.391 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.865 _exptl_absorpt_correction_T_max 0.926 _exptl_absorpt_process_details 'MULscanABS in PLATON; Spek, 2003' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_measurement_method 'phi + omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 38140 _diffrn_reflns_av_R_equivalents 0.1389 _diffrn_reflns_av_sigmaI/netI 0.2582 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 22.50 _reflns_number_total 10212 _reflns_number_gt 3074 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area V1.35 (Stoe & Cie, 2006)' _computing_cell_refinement 'X-Area V1.35' _computing_data_reduction 'X-RED32 V1.31 (Stoe & Cie, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material SHELXL-97 _refine_special_details ; The crystal did not diffract significantly beyond 30\% in 2\q [I/\s = 1.22], and for refinement the data were limited to 45\% in 2\q. The compound crystallized in the orthorhombic space group Pca2~1~, with two independent molecules (A & B) per asymmetric unit (Z = 8). A region of disorderd electron density was assumed to be co-crystallised solvent molecules. The SQUEEZE option in PLATON was used to calculate the potential solvent accessible volume: 814 \%A^3^ containing about 210 electrons per unit cell, equated to 6 molecules of acetone ([(CH3)2CO] = 32 electrons) per unit cell. As Z = 8 the molecular formula is ([C34H52MnN4O4)(NO3)] . 0.75(C3H6O). The alkyl chains suffer from thermal disorder. In the final cycles of refinement their anisotropic displacement parameters were made equal to one another, using the EADP instruction in SHELXL, and the C-C bonds were refined with distance restraints of 1.54(2) \%A. The nitrate anion in molecule B is disordered over two positions (occupancies 0.7/0.3). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(3) _refine_ls_number_reflns 10212 _refine_ls_number_parameters 670 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1395 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1102 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 0.621 _refine_ls_restrained_S_all 0.634 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 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 0.41159(8) 0.93782(11) 0.29852(4) 1.000 0.0574(5) . . O1 O Uani 0.3505(4) 1.0384(4) 0.31990(16) 1.000 0.067(3) . . O2 O Uani 0.2784(5) 1.1917(7) 0.4406(2) 1.000 0.124(4) . . O3 O Uani 0.4733(4) 0.8413(5) 0.27753(17) 1.000 0.060(3) . . O4 O Uani 0.5478(5) 0.5305(5) 0.2824(2) 1.000 0.102(3) . . N1 N Uani 0.3210(5) 0.8513(5) 0.3189(2) 1.000 0.053(3) . . N2 N Uani 0.3382(4) 0.9353(6) 0.24089(17) 1.000 0.054(3) . . N3 N Uani 0.4835(5) 1.0408(6) 0.2647(2) 1.000 0.0623(19) . . N4 N Uani 0.5101(5) 0.9511(7) 0.3418(2) 1.000 0.0623(19) . . C1 C Uani 0.3124(6) 1.0380(9) 0.3570(3) 1.000 0.0663(19) . . C2 C Uani 0.3150(6) 1.1188(8) 0.3787(3) 1.000 0.0663(19) . . C3 C Uani 0.2778(6) 1.1163(8) 0.4178(3) 1.000 0.0663(19) . . C4 C Uani 0.3219(11) 1.2680(11) 0.4299(4) 1.000 0.176(4) . . C5 C Uani 0.3170(10) 1.3386(10) 0.4640(4) 1.000 0.176(4) . . C6 C Uani 0.3775(10) 1.3094(10) 0.4970(3) 1.000 0.176(4) . . C7 C Uani 0.3675(10) 1.3913(10) 0.5292(4) 1.000 0.176(4) . . C8 C Uani 0.4070(10) 1.3708(9) 0.5640(4) 1.000 0.176(4) . . C9 C Uani 0.3921(9) 1.4572(9) 0.5914(3) 1.000 0.176(4) . . C10 C Uani 0.2427(5) 1.0376(7) 0.4311(3) 1.000 0.0663(19) . . C11 C Uani 0.2414(6) 0.9577(8) 0.4092(2) 1.000 0.0663(19) . . C12 C Uani 0.2814(6) 0.9517(9) 0.3711(3) 1.000 0.0663(19) . . C13 C Uani 0.2765(6) 0.8668(7) 0.3496(3) 1.000 0.067(5) . . C14 C Uani 0.2980(6) 0.7654(7) 0.2959(3) 1.000 0.078(4) . . C15 C Uani 0.2568(6) 0.7913(7) 0.2559(3) 1.000 0.075(5) . . C16 C Uani 0.3159(7) 0.8439(7) 0.2268(3) 1.000 0.088(6) . . C17 C Uani 0.3943(6) 0.9803(7) 0.2126(3) 1.000 0.077(5) . . C18 C Uani 0.4311(6) 1.0705(7) 0.2298(2) 1.000 0.065(4) . . C19 C Uani 0.5078(6) 1.1268(6) 0.2864(2) 1.000 0.0623(19) . . C20 C Uani 0.5704(6) 1.1043(7) 0.3206(2) 1.000 0.0623(19) . . C21 C Uani 0.5340(6) 1.0453(6) 0.3545(2) 1.000 0.055(4) . . C22 C Uani 0.5569(6) 0.8828(10) 0.3498(3) 1.000 0.080(5) . . C23 C Uani 0.5545(7) 0.7896(9) 0.3352(4) 1.000 0.066(5) . . C24 C Uani 0.5083(7) 0.7758(7) 0.2989(4) 1.000 0.060(4) . . C25 C Uani 0.5082(7) 0.6885(10) 0.2822(3) 1.000 0.087(5) . . C26 C Uani 0.5545(7) 0.6153(9) 0.3006(4) 1.000 0.087(5) . . C27 C Uani 0.5919(8) 0.4549(9) 0.2993(4) 1.000 0.139(3) . . C28 C Uani 0.5731(8) 0.3734(9) 0.2709(3) 1.000 0.139(3) . . C29 C Uani 0.5925(9) 0.3918(8) 0.2288(3) 1.000 0.139(3) . . C30 C Uani 0.5705(9) 0.3110(9) 0.2013(3) 1.000 0.139(3) . . C31 C Uani 0.5967(8) 0.3477(9) 0.1598(3) 1.000 0.139(3) . . C32 C Uani 0.5788(8) 0.2818(8) 0.1290(3) 1.000 0.139(3) . . C33 C Uani 0.5956(7) 0.6328(9) 0.3374(3) 1.000 0.086(6) . . C34 C Uani 0.5935(7) 0.7196(9) 0.3528(3) 1.000 0.082(5) . . Mn2 Mn Uani 0.82706(9) 0.06076(13) 0.05908(4) 1.000 0.0723(7) . . O5 O Uani 0.8468(4) -0.0314(4) 0.02001(17) 1.000 0.066(3) . . O6 O Uani 1.0236(4) -0.2314(6) -0.04540(18) 1.000 0.081(3) . . O7 O Uani 0.8121(4) 0.1524(4) 0.09749(18) 1.000 0.073(3) . . O8 O Uani 0.9175(7) 0.4127(6) 0.1694(3) 1.000 0.156(5) . . N5 N Uani 0.8815(6) 0.1529(7) 0.0193(3) 1.000 0.071(4) . . N6 N Uani 0.7071(5) 0.1097(7) 0.0313(2) 1.000 0.069(4) . . N7 N Uani 0.7388(6) -0.0404(6) 0.0851(2) 1.000 0.067(4) . . N8 N Uani 0.9119(6) 0.0000(7) 0.0958(2) 1.000 0.069(4) . . C35 C Uani 0.9154(7) -0.0389(11) -0.0023(3) 1.000 0.070(6) . . C36 C Uani 0.9375(6) -0.1265(9) -0.0119(3) 1.000 0.066(5) . . C37 C Uani 1.0080(9) -0.1416(10) -0.0365(3) 1.000 0.075(6) . . C38 C Uani 1.0864(7) -0.2494(8) -0.0768(3) 1.000 0.090(5) . . C39 C Uani 1.0872(7) -0.3523(8) -0.0831(2) 1.000 0.089(5) . . C40 C Uani 1.1308(7) -0.3873(11) -0.1208(3) 1.000 0.129(7) . . C41 C Uani 1.1225(9) -0.4891(8) -0.1299(4) 1.000 0.123(7) . . C42 C Uani 1.1560(10) -0.5101(10) -0.1686(5) 1.000 0.159(8) . . C43 C Uani 1.1516(11) -0.6100(12) -0.1758(4) 1.000 0.208(10) . . C44 C Uani 1.0508(6) -0.0640(12) -0.0500(3) 1.000 0.075(5) . . C45 C Uani 1.0280(7) 0.0227(10) -0.0405(3) 1.000 0.073(6) . . C46 C Uani 0.9600(8) 0.0427(10) -0.0156(3) 1.000 0.064(5) . . C47 C Uani 0.9363(8) 0.1304(10) -0.0079(3) 1.000 0.081(6) . . C48 C Uani 0.8516(7) 0.2529(9) 0.0183(3) 1.000 0.087(6) . . C49 C Uani 0.7611(7) 0.2609(7) 0.0033(3) 1.000 0.090(5) . . C50 C Uani 0.6987(7) 0.2106(9) 0.0299(3) 1.000 0.083(5) . . C51 C Uani 0.6387(6) 0.0639(10) 0.0554(4) 1.000 0.094(5) . . C52 C Uani 0.6588(7) -0.0346(8) 0.0625(3) 1.000 0.081(5) . . C53 C Uani 0.7695(7) -0.1367(9) 0.0885(3) 1.000 0.079(5) . . C54 C Uani 0.8462(7) -0.1485(8) 0.1153(3) 1.000 0.089(5) . . C55 C Uani 0.9260(6) -0.1003(8) 0.0987(3) 1.000 0.071(5) . . C56 C Uani 0.9634(6) 0.0509(9) 0.1171(3) 1.000 0.075(5) . . C57 C Uani 0.9473(9) 0.1489(10) 0.1246(3) 1.000 0.093(3) . . C58 C Uani 0.8736(10) 0.1936(10) 0.1172(3) 1.000 0.093(3) . . C59 C Uani 0.8586(8) 0.2846(7) 0.1314(3) 1.000 0.093(3) . . C60 C Uani 0.9287(8) 0.3285(9) 0.1545(3) 1.000 0.093(3) . . C61 C Uani 1.0013(8) 0.2799(8) 0.1603(3) 1.000 0.093(3) . . C62 C Uani 1.0136(8) 0.1939(8) 0.1484(3) 1.000 0.093(3) . . C63 C Uani 0.8433(10) 0.4558(10) 0.1661(5) 1.000 0.156(5) . . C64 C Uani 0.8509(9) 0.5466(11) 0.1904(4) 1.000 0.186(5) . . C65 C Uani 0.7753(10) 0.5976(11) 0.1909(5) 1.000 0.186(5) . . C66 C Uani 0.7876(9) 0.6947(11) 0.2141(5) 1.000 0.186(5) . . C67 C Uani 0.7011(9) 0.7230(11) 0.2252(5) 1.000 0.186(5) . . C68 C Uani 0.7138(9) 0.8093(10) 0.2553(4) 1.000 0.186(5) . . O12A O Uani 0.6092(8) 1.3146(8) 0.3660(3) 0.700 0.130(4) . . O13A O Uani 0.6482(7) 1.2426(9) 0.4185(3) 0.700 0.130(4) . . O14A O Uani 0.5251(7) 1.2790(9) 0.4151(3) 0.700 0.130(4) . . N11 N Uani 0.5934(7) 1.2756(7) 0.3957(3) 1.000 0.130(4) . . O12B O Uani 0.6570(10) 1.2956(17) 0.3742(7) 0.300 0.130(4) . . O13B O Uani 0.5885(14) 1.2078(14) 0.4133(7) 0.300 0.130(4) . . O14B O Uani 0.5269(12) 1.3105(18) 0.3830(6) 0.300 0.130(4) . . O9 O Uani 0.7101(5) -0.0233(7) 0.1728(2) 1.000 0.133(5) . . O10 O Uani 0.6027(5) 0.0541(8) 0.1668(3) 1.000 0.150(5) . . O11 O Uani 0.6469(4) 0.0299(6) 0.2234(2) 1.000 0.109(4) . . N9 N Uani 0.6552(7) 0.0185(8) 0.1884(3) 1.000 0.082(5) . . H2 H Uiso 0.34000 1.17340 0.36850 1.000 0.0800 calc R H2N H Uiso 0.29000 0.97070 0.24370 1.000 0.0650 calc R H3N H Uiso 0.53180 1.01260 0.25520 1.000 0.0750 calc R H4A H Uiso 0.29780 1.29500 0.40550 1.000 0.2110 calc R H4B H Uiso 0.38090 1.25160 0.42470 1.000 0.2110 calc R H5A H Uiso 0.33200 1.40090 0.45420 1.000 0.2110 calc R H5B H Uiso 0.25920 1.34110 0.47450 1.000 0.2110 calc R H6A H Uiso 0.43560 1.30570 0.48700 1.000 0.2110 calc R H6B H Uiso 0.36140 1.24880 0.50830 1.000 0.2110 calc R H7A H Uiso 0.39110 1.44920 0.51820 1.000 0.2110 calc R H7B H Uiso 0.30740 1.40190 0.53440 1.000 0.2110 calc R H8A H Uiso 0.46750 1.36090 0.55950 1.000 0.2110 calc R H8B H Uiso 0.38300 1.31440 0.57600 1.000 0.2110 calc R H9A H Uiso 0.43740 1.50200 0.58760 1.000 0.2630 calc R H9B H Uiso 0.39110 1.43730 0.61920 1.000 0.2630 calc R H9C H Uiso 0.33860 1.48620 0.58470 1.000 0.2630 calc R H10 H Uiso 0.21800 1.03740 0.45670 1.000 0.0800 calc R H11 H Uiso 0.21320 0.90490 0.41940 1.000 0.0800 calc R H13 H Uiso 0.23890 0.82030 0.35840 1.000 0.0800 calc R H14A H Uiso 0.25880 0.72730 0.31160 1.000 0.0930 calc R H14B H Uiso 0.34890 0.72810 0.29090 1.000 0.0930 calc R H15A H Uiso 0.20720 0.83040 0.26120 1.000 0.0890 calc R H15B H Uiso 0.23710 0.73390 0.24280 1.000 0.0890 calc R H16A H Uiso 0.36750 0.80720 0.22290 1.000 0.1060 calc R H16B H Uiso 0.28780 0.84980 0.20080 1.000 0.1060 calc R H17A H Uiso 0.36310 0.99460 0.18810 1.000 0.0920 calc R H17B H Uiso 0.44030 0.93750 0.20580 1.000 0.0920 calc R H18A H Uiso 0.46600 1.10240 0.20980 1.000 0.0780 calc R H18B H Uiso 0.38600 1.11280 0.23830 1.000 0.0780 calc R H19A H Uiso 0.45720 1.15640 0.29750 1.000 0.0750 calc R H19B H Uiso 0.53410 1.17090 0.26770 1.000 0.0750 calc R H20A H Uiso 0.61910 1.07140 0.30930 1.000 0.0750 calc R H20B H Uiso 0.59090 1.16340 0.33190 1.000 0.0750 calc R H21A H Uiso 0.57600 1.04060 0.37600 1.000 0.0670 calc R H21B H Uiso 0.48420 1.07690 0.36540 1.000 0.0670 calc R H22 H Uiso 0.60010 0.89520 0.36830 1.000 0.0960 calc R H25 H Uiso 0.47750 0.67700 0.25860 1.000 0.1040 calc R H27A H Uiso 0.57160 0.44150 0.32630 1.000 0.1660 calc R H27B H Uiso 0.65260 0.46790 0.30040 1.000 0.1660 calc R H28A H Uiso 0.60570 0.31890 0.27970 1.000 0.1660 calc R H28B H Uiso 0.51310 0.35740 0.27320 1.000 0.1660 calc R H29A H Uiso 0.65300 0.40540 0.22630 1.000 0.1660 calc R H29B H Uiso 0.56140 0.44750 0.22020 1.000 0.1660 calc R H30A H Uiso 0.50990 0.29710 0.20230 1.000 0.1660 calc R H30B H Uiso 0.60220 0.25460 0.20850 1.000 0.1660 calc R H31A H Uiso 0.56660 0.40610 0.15430 1.000 0.1660 calc R H31B H Uiso 0.65740 0.36140 0.15990 1.000 0.1660 calc R H32A H Uiso 0.54460 0.23150 0.13980 1.000 0.2080 calc R H32B H Uiso 0.63130 0.25640 0.11870 1.000 0.2080 calc R H32C H Uiso 0.54830 0.31260 0.10760 1.000 0.2080 calc R H33 H Uiso 0.62400 0.58440 0.35080 1.000 0.1030 calc R H34 H Uiso 0.62110 0.73080 0.37730 1.000 0.0990 calc R H6N H Uiso 0.70460 0.08690 0.00550 1.000 0.0830 calc R H7N H Uiso 0.72730 -0.02020 0.11060 1.000 0.0800 calc R H36 H Uiso 0.90600 -0.17740 -0.00220 1.000 0.0780 calc R H38A H Uiso 1.14230 -0.22750 -0.06840 1.000 0.1080 calc R H38B H Uiso 1.07070 -0.21710 -0.10160 1.000 0.1080 calc R H39A H Uiso 1.02860 -0.37430 -0.08350 1.000 0.1060 calc R H39B H Uiso 1.11480 -0.38130 -0.06000 1.000 0.1060 calc R H40A H Uiso 1.10830 -0.35210 -0.14360 1.000 0.1550 calc R H40B H Uiso 1.19110 -0.37240 -0.11880 1.000 0.1550 calc R H41A H Uiso 1.15290 -0.52540 -0.10960 1.000 0.1470 calc R H41B H Uiso 1.06290 -0.50710 -0.12880 1.000 0.1470 calc R H42A H Uiso 1.21480 -0.48910 -0.17020 1.000 0.1910 calc R H42B H Uiso 1.12350 -0.47690 -0.18910 1.000 0.1910 calc R H43A H Uiso 1.19210 -0.64180 -0.15880 1.000 0.3140 calc R H43B H Uiso 1.16470 -0.62270 -0.20360 1.000 0.3140 calc R H43C H Uiso 1.09520 -0.63230 -0.16980 1.000 0.3140 calc R H44 H Uiso 1.09800 -0.07270 -0.06660 1.000 0.0910 calc R H45 H Uiso 1.05930 0.07270 -0.05120 1.000 0.0870 calc R H47 H Uiso 0.96080 0.17880 -0.02300 1.000 0.0970 calc R H48A H Uiso 0.88880 0.28940 0.00090 1.000 0.1040 calc R H48B H Uiso 0.85510 0.27930 0.04530 1.000 0.1040 calc R H49A H Uiso 0.74560 0.32710 0.00170 1.000 0.1080 calc R H49B H Uiso 0.75790 0.23490 -0.02380 1.000 0.1080 calc R H50A H Uiso 0.70460 0.23490 0.05710 1.000 0.1000 calc R H50B H Uiso 0.64150 0.22570 0.02070 1.000 0.1000 calc R H51A H Uiso 0.63280 0.09620 0.08110 1.000 0.1130 calc R H51B H Uiso 0.58490 0.06860 0.04120 1.000 0.1130 calc R H52A H Uiso 0.66450 -0.06740 0.03690 1.000 0.0970 calc R H52B H Uiso 0.61330 -0.06420 0.07770 1.000 0.0970 calc R H53A H Uiso 0.78360 -0.15970 0.06170 1.000 0.0940 calc R H53B H Uiso 0.72360 -0.17580 0.09890 1.000 0.0940 calc R H54A H Uiso 0.85770 -0.21530 0.11870 1.000 0.1070 calc R H54B H Uiso 0.83340 -0.12250 0.14170 1.000 0.1070 calc R H55A H Uiso 0.97400 -0.11270 0.11640 1.000 0.0850 calc R H55B H Uiso 0.93940 -0.12560 0.07220 1.000 0.0850 calc R H56 H Uiso 1.01240 0.02330 0.12770 1.000 0.0900 calc R H59 H Uiso 0.80740 0.31590 0.12670 1.000 0.1120 calc R H61 H Uiso 1.04570 0.31010 0.17380 1.000 0.1120 calc R H62 H Uiso 1.06360 0.16190 0.15490 1.000 0.1120 calc R H63A H Uiso 0.79790 0.41640 0.17670 1.000 0.1870 calc R H63B H Uiso 0.83100 0.46990 0.13800 1.000 0.1870 calc R H64A H Uiso 0.86680 0.53110 0.21800 1.000 0.2240 calc R H64B H Uiso 0.89580 0.58540 0.17900 1.000 0.2240 calc R H65A H Uiso 0.73110 0.56080 0.20400 1.000 0.2240 calc R H65B H Uiso 0.75720 0.61000 0.16340 1.000 0.2240 calc R H66A H Uiso 0.82280 0.68630 0.23790 1.000 0.2240 calc R H66B H Uiso 0.81390 0.74160 0.19670 1.000 0.2240 calc R H67A H Uiso 0.67130 0.67150 0.23840 1.000 0.2240 calc R H67B H Uiso 0.66900 0.74230 0.20160 1.000 0.2240 calc R H68A H Uiso 0.72750 0.78580 0.28180 1.000 0.2800 calc R H68B H Uiso 0.66210 0.84550 0.25660 1.000 0.2800 calc R H68C H Uiso 0.75950 0.84860 0.24580 1.000 0.2800 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 0.0635(9) 0.0620(10) 0.0467(8) 0.0046(10) 0.0014(8) -0.0012(11) O1 0.075(5) 0.069(5) 0.058(4) -0.003(4) -0.005(3) 0.021(4) O2 0.100(6) 0.193(10) 0.078(6) -0.072(6) 0.034(5) -0.022(6) O3 0.061(5) 0.055(5) 0.065(4) -0.008(4) -0.005(4) 0.013(4) O4 0.144(7) 0.071(6) 0.090(5) 0.002(5) -0.035(5) 0.024(5) N1 0.068(6) 0.045(6) 0.046(5) 0.010(4) 0.000(5) -0.008(5) N2 0.063(6) 0.062(6) 0.037(4) 0.001(5) 0.002(4) -0.010(6) N3 0.055(3) 0.081(4) 0.051(3) -0.003(3) -0.002(2) -0.005(3) N4 0.055(3) 0.081(4) 0.051(3) -0.003(3) -0.002(2) -0.005(3) C1 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C2 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C3 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C4 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C5 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C6 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C7 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C8 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C9 0.238(7) 0.177(7) 0.112(5) -0.064(5) -0.011(5) 0.024(6) C10 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C11 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C12 0.059(3) 0.088(4) 0.052(3) 0.004(3) 0.001(3) 0.008(3) C13 0.064(8) 0.086(10) 0.051(7) 0.040(7) -0.008(6) -0.016(7) C14 0.078(8) 0.079(8) 0.076(7) -0.003(7) -0.019(7) 0.001(6) C15 0.056(7) 0.106(10) 0.062(7) -0.013(7) -0.015(6) -0.015(7) C16 0.140(12) 0.072(9) 0.051(7) -0.015(6) -0.013(8) -0.025(8) C17 0.072(8) 0.115(11) 0.043(6) 0.016(6) 0.009(6) 0.004(8) C18 0.066(7) 0.061(8) 0.067(6) 0.001(6) 0.014(6) -0.014(7) C19 0.055(3) 0.081(4) 0.051(3) -0.003(3) -0.002(2) -0.005(3) C20 0.055(3) 0.081(4) 0.051(3) -0.003(3) -0.002(2) -0.005(3) C21 0.069(7) 0.050(7) 0.046(6) 0.013(6) 0.007(5) -0.002(6) C22 0.047(8) 0.114(11) 0.079(8) 0.020(8) -0.006(6) -0.015(8) C23 0.065(9) 0.055(9) 0.079(9) -0.002(8) 0.018(7) -0.004(7) C24 0.076(8) 0.029(7) 0.076(8) -0.013(7) 0.028(8) -0.004(6) C25 0.087(9) 0.116(11) 0.057(7) 0.025(8) 0.004(6) 0.017(9) C26 0.084(9) 0.083(10) 0.095(9) -0.021(9) 0.011(8) -0.009(8) C27 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C28 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C29 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C30 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C31 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C32 0.157(5) 0.132(6) 0.127(6) 0.016(4) 0.012(5) 0.017(5) C33 0.081(9) 0.086(11) 0.090(9) 0.026(8) -0.025(7) -0.006(8) C34 0.101(10) 0.040(8) 0.105(9) 0.011(8) -0.029(8) 0.000(8) Mn2 0.0669(11) 0.0959(14) 0.0542(9) -0.0075(12) 0.0000(9) -0.0014(12) O5 0.072(5) 0.081(6) 0.045(4) -0.012(4) -0.013(4) 0.007(5) O6 0.063(5) 0.121(7) 0.060(5) -0.031(5) 0.021(4) 0.009(5) O7 0.082(5) 0.069(5) 0.067(4) -0.035(4) -0.003(4) 0.015(4) O8 0.211(11) 0.095(8) 0.161(7) -0.041(6) 0.010(9) -0.010(7) N5 0.048(6) 0.082(8) 0.084(7) 0.015(6) -0.012(5) 0.001(6) N6 0.043(6) 0.111(9) 0.054(5) -0.002(6) -0.008(4) -0.009(6) N7 0.088(7) 0.076(7) 0.036(5) -0.010(5) 0.021(5) 0.002(6) N8 0.067(7) 0.099(8) 0.040(5) 0.028(5) -0.013(5) 0.015(7) C35 0.041(7) 0.132(14) 0.036(6) -0.019(8) 0.000(6) 0.031(10) C36 0.041(7) 0.116(12) 0.040(6) -0.019(7) -0.005(6) -0.004(7) C37 0.102(11) 0.091(11) 0.033(6) -0.014(7) 0.002(7) 0.015(10) C38 0.098(9) 0.103(10) 0.069(7) -0.002(7) -0.006(8) 0.014(9) C39 0.112(9) 0.114(11) 0.040(6) 0.011(6) 0.010(6) -0.011(9) C40 0.089(10) 0.235(18) 0.063(8) 0.034(10) 0.025(7) 0.083(11) C41 0.201(15) 0.065(9) 0.102(10) 0.014(8) 0.047(10) 0.082(10) C42 0.200(16) 0.078(10) 0.200(16) -0.027(11) 0.084(13) 0.051(11) C43 0.272(19) 0.24(2) 0.112(11) -0.034(12) -0.010(11) 0.158(18) C44 0.044(7) 0.117(11) 0.065(7) -0.003(9) 0.012(5) -0.018(10) C45 0.060(9) 0.096(12) 0.062(8) 0.027(7) -0.004(7) 0.010(8) C46 0.072(9) 0.087(11) 0.032(6) 0.016(7) -0.013(6) -0.017(9) C47 0.070(10) 0.110(13) 0.062(8) -0.002(8) -0.028(7) 0.018(9) C48 0.084(10) 0.148(13) 0.028(6) 0.015(7) -0.003(6) 0.000(9) C49 0.101(11) 0.082(9) 0.086(8) 0.009(7) -0.008(8) -0.014(8) C50 0.090(10) 0.081(10) 0.079(8) 0.000(8) -0.006(7) 0.025(9) C51 0.068(8) 0.127(11) 0.087(8) 0.005(10) -0.030(8) -0.011(10) C52 0.067(8) 0.128(12) 0.048(6) -0.010(8) 0.035(7) -0.024(9) C53 0.078(9) 0.102(11) 0.057(7) -0.015(7) 0.011(7) -0.007(8) C54 0.095(10) 0.105(10) 0.067(8) -0.005(7) 0.040(8) -0.012(9) C55 0.061(9) 0.107(10) 0.044(6) 0.008(7) -0.028(6) -0.003(8) C56 0.049(7) 0.145(13) 0.031(6) 0.012(8) 0.012(5) 0.004(9) C57 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C58 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C59 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C60 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C61 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C62 0.126(5) 0.081(5) 0.073(3) 0.000(3) 0.016(4) -0.024(4) C63 0.211(11) 0.095(8) 0.161(7) -0.041(6) 0.010(9) -0.010(7) C64 0.147(7) 0.199(10) 0.213(8) -0.047(6) 0.044(7) -0.004(8) C65 0.147(7) 0.199(10) 0.213(8) -0.047(6) 0.044(7) -0.004(8) C66 0.147(7) 0.199(10) 0.213(8) -0.047(6) 0.044(7) -0.004(8) C67 0.147(7) 0.199(10) 0.213(8) -0.047(6) 0.044(7) -0.004(8) C68 0.147(7) 0.199(10) 0.213(8) -0.047(6) 0.044(7) -0.004(8) O12A 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O13A 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O14A 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) N11 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O12B 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O13B 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O14B 0.165(8) 0.127(6) 0.099(5) 0.036(4) 0.010(5) 0.031(6) O9 0.118(8) 0.230(11) 0.052(5) -0.033(6) 0.033(5) 0.070(7) O10 0.075(6) 0.223(12) 0.152(9) -0.009(8) -0.049(6) 0.018(8) O11 0.072(6) 0.180(9) 0.074(5) -0.035(6) 0.025(5) -0.007(5) N9 0.077(9) 0.101(9) 0.069(8) -0.036(6) 0.001(7) -0.012(7) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 1.895(6) . . yes Mn1 O3 1.850(7) . . yes Mn1 N1 2.034(8) . . yes Mn1 N2 2.275(6) . . yes Mn1 N3 2.201(8) . . yes Mn1 N4 2.159(8) . . yes Mn2 N5 2.083(10) . . yes Mn2 O5 1.902(6) . . yes Mn2 O7 1.870(6) . . yes Mn2 N8 2.038(9) . . yes Mn2 N6 2.250(8) . . yes Mn2 N7 2.215(9) . . yes O1 C1 1.394(12) . . yes O2 C3 1.335(14) . . yes O2 C4 1.353(19) . . yes O3 C24 1.316(13) . . yes O4 C27 1.420(15) . . yes O4 C26 1.375(15) . . yes O5 C35 1.336(13) . . yes O6 C38 1.484(12) . . yes O6 C37 1.355(17) . . yes O7 C58 1.329(16) . . yes O8 C60 1.329(15) . . yes O8 C63 1.345(19) . . yes O12A N11 1.179(15) . . yes O12B N11 1.28(2) . . yes O13A N11 1.261(15) . . yes O13B N11 1.15(2) . . yes O14A N11 1.275(15) . . yes O14B N11 1.25(2) . . yes O9 N9 1.189(14) . . yes O10 N9 1.226(14) . . yes O11 N9 1.202(12) . . yes N1 C13 1.278(12) . . yes N1 C14 1.510(12) . . yes N2 C16 1.449(13) . . yes N2 C17 1.464(12) . . yes N3 C19 1.495(12) . . yes N3 C18 1.509(11) . . yes N4 C22 1.268(16) . . yes N4 C21 1.478(13) . . yes N2 H2N 0.9300 . . no N3 H3N 0.9300 . . no N5 C48 1.523(16) . . yes N5 C47 1.311(15) . . yes N6 C50 1.465(16) . . yes N6 C51 1.516(14) . . yes N7 C52 1.493(14) . . yes N7 C53 1.480(16) . . yes N8 C56 1.318(14) . . yes N8 C55 1.470(15) . . yes N6 H6N 0.9300 . . no N7 H7N 0.9300 . . no C1 C12 1.424(17) . . no C1 C2 1.380(17) . . no C2 C3 1.450(14) . . no C3 C10 1.346(15) . . no C4 C5 1.54(2) . . no C5 C6 1.54(2) . . no C6 C7 1.616(19) . . no C7 C8 1.37(2) . . no C8 C9 1.573(18) . . no C10 C11 1.372(15) . . no C11 C12 1.441(12) . . no C12 C13 1.428(16) . . no C14 C15 1.550(14) . . no C15 C16 1.562(14) . . no C17 C18 1.544(14) . . no C19 C20 1.564(12) . . no C20 C21 1.542(11) . . no C22 C23 1.435(19) . . no C23 C24 1.446(18) . . no C23 C34 1.329(18) . . no C24 C25 1.382(18) . . no C25 C26 1.433(18) . . no C26 C33 1.429(17) . . no C27 C28 1.549(18) . . no C28 C29 1.480(15) . . no C29 C30 1.533(17) . . no C30 C31 1.557(15) . . no C31 C32 1.440(16) . . no C33 C34 1.359(18) . . no C2 H2 0.9500 . . no C4 H4B 0.9900 . . no C4 H4A 0.9900 . . no C5 H5A 0.9900 . . no C5 H5B 0.9900 . . no C6 H6B 0.9900 . . no C6 H6A 0.9900 . . no C7 H7B 0.9900 . . no C7 H7A 0.9900 . . no C8 H8B 0.9900 . . no C8 H8A 0.9900 . . no C9 H9A 0.9800 . . no C9 H9C 0.9800 . . no C9 H9B 0.9800 . . no C10 H10 0.9500 . . no C11 H11 0.9500 . . no C13 H13 0.9500 . . no C14 H14A 0.9900 . . no C14 H14B 0.9900 . . no C15 H15A 0.9900 . . no C15 H15B 0.9900 . . no C16 H16A 0.9900 . . no C16 H16B 0.9900 . . no C17 H17B 0.9900 . . no C17 H17A 0.9900 . . no C18 H18B 0.9900 . . no C18 H18A 0.9900 . . no C19 H19B 0.9900 . . no C19 H19A 0.9900 . . no C20 H20A 0.9900 . . no C20 H20B 0.9900 . . no C21 H21B 0.9900 . . no C21 H21A 0.9900 . . no C22 H22 0.9500 . . no C25 H25 0.9500 . . no C27 H27B 0.9900 . . no C27 H27A 0.9900 . . no C28 H28B 0.9900 . . no C28 H28A 0.9900 . . no C29 H29B 0.9900 . . no C29 H29A 0.9900 . . no C30 H30B 0.9900 . . no C30 H30A 0.9900 . . no C31 H31B 0.9900 . . no C31 H31A 0.9900 . . no C32 H32A 0.9800 . . no C32 H32B 0.9800 . . no C32 H32C 0.9800 . . no C33 H33 0.9500 . . no C34 H34 0.9500 . . no C35 C36 1.35(2) . . no C35 C46 1.45(2) . . no C36 C37 1.418(16) . . no C37 C44 1.39(2) . . no C38 C39 1.502(16) . . no C39 C40 1.538(14) . . no C40 C41 1.51(2) . . no C41 C42 1.45(2) . . no C42 C43 1.47(2) . . no C44 C45 1.34(2) . . no C45 C46 1.405(16) . . no C46 C47 1.35(2) . . no C48 C49 1.538(16) . . no C49 C50 1.527(15) . . no C51 C52 1.479(18) . . no C53 C54 1.535(15) . . no C54 C55 1.559(15) . . no C56 C57 1.462(19) . . no C57 C58 1.37(2) . . no C57 C62 1.482(18) . . no C58 C59 1.420(17) . . no C59 C60 1.507(17) . . no C60 C61 1.371(18) . . no C61 C62 1.321(16) . . no C63 C64 1.55(2) . . no C64 C65 1.42(2) . . no C65 C66 1.62(2) . . no C66 C67 1.49(2) . . no C67 C68 1.62(2) . . no C36 H36 0.9500 . . no C38 H38A 0.9900 . . no C38 H38B 0.9900 . . no C39 H39A 0.9900 . . no C39 H39B 0.9900 . . no C40 H40B 0.9900 . . no C40 H40A 0.9900 . . no C41 H41A 0.9900 . . no C41 H41B 0.9900 . . no C42 H42A 0.9900 . . no C42 H42B 0.9900 . . no C43 H43C 0.9800 . . no C43 H43B 0.9800 . . no C43 H43A 0.9800 . . no C44 H44 0.9500 . . no C45 H45 0.9500 . . no C47 H47 0.9500 . . no C48 H48B 0.9900 . . no C48 H48A 0.9900 . . no C49 H49A 0.9900 . . no C49 H49B 0.9900 . . no C50 H50A 0.9900 . . no C50 H50B 0.9900 . . no C51 H51A 0.9900 . . no C51 H51B 0.9900 . . no C52 H52A 0.9900 . . no C52 H52B 0.9900 . . no C53 H53A 0.9900 . . no C53 H53B 0.9900 . . no C54 H54B 0.9900 . . no C54 H54A 0.9900 . . no C55 H55A 0.9900 . . no C55 H55B 0.9900 . . no C56 H56 0.9500 . . no C59 H59 0.9500 . . no C61 H61 0.9500 . . no C62 H62 0.9500 . . no C63 H63A 0.9900 . . no C63 H63B 0.9900 . . no C64 H64B 0.9900 . . no C64 H64A 0.9900 . . no C65 H65A 0.9900 . . no C65 H65B 0.9900 . . no C66 H66A 0.9900 . . no C66 H66B 0.9900 . . no C67 H67B 0.9900 . . no C67 H67A 0.9900 . . no C68 H68C 0.9800 . . no C68 H68A 0.9800 . . no C68 H68B 0.9800 . . 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 O3 178.7(3) . . . yes O1 Mn1 N1 88.6(3) . . . yes O1 Mn1 N2 94.2(3) . . . yes O1 Mn1 N3 87.1(3) . . . yes O1 Mn1 N4 92.9(3) . . . yes O3 Mn1 N1 92.7(3) . . . yes O3 Mn1 N2 86.3(3) . . . yes O3 Mn1 N3 91.8(3) . . . yes O3 Mn1 N4 86.4(3) . . . yes N1 Mn1 N2 85.0(3) . . . yes N1 Mn1 N3 164.5(3) . . . yes N1 Mn1 N4 110.2(3) . . . yes N2 Mn1 N3 80.6(3) . . . yes N2 Mn1 N4 163.4(3) . . . yes N3 Mn1 N4 84.9(3) . . . yes O7 Mn2 N6 87.6(3) . . . yes O7 Mn2 N7 96.3(3) . . . yes O7 Mn2 N8 88.1(3) . . . yes N5 Mn2 N6 83.5(3) . . . yes N5 Mn2 N7 160.9(3) . . . yes N5 Mn2 N8 113.0(4) . . . yes N6 Mn2 N7 80.2(3) . . . yes N6 Mn2 N8 163.2(3) . . . yes N7 Mn2 N8 84.2(4) . . . yes O7 Mn2 N5 92.8(3) . . . yes O5 Mn2 N6 94.1(3) . . . yes O5 Mn2 O7 177.8(3) . . . yes O5 Mn2 N5 86.0(3) . . . yes O5 Mn2 N7 85.4(3) . . . yes O5 Mn2 N8 90.6(3) . . . yes Mn1 O1 C1 124.4(6) . . . yes C3 O2 C4 121.0(9) . . . yes Mn1 O3 C24 124.0(7) . . . yes C26 O4 C27 117.8(9) . . . yes Mn2 O5 C35 125.8(7) . . . yes C37 O6 C38 116.8(9) . . . yes Mn2 O7 C58 124.8(7) . . . yes C60 O8 C63 120.8(12) . . . yes Mn1 N1 C14 120.3(6) . . . yes Mn1 N1 C13 124.3(6) . . . yes C13 N1 C14 115.2(8) . . . yes Mn1 N2 C17 103.6(5) . . . yes Mn1 N2 C16 115.0(6) . . . yes C16 N2 C17 110.0(7) . . . yes Mn1 N3 C19 116.3(5) . . . yes C18 N3 C19 107.0(7) . . . yes Mn1 N3 C18 107.9(6) . . . yes C21 N4 C22 120.2(9) . . . yes Mn1 N4 C22 120.4(8) . . . yes Mn1 N4 C21 117.9(6) . . . yes Mn1 N2 H2N 109.00 . . . no C16 N2 H2N 109.00 . . . no C17 N2 H2N 109.00 . . . no C18 N3 H3N 108.00 . . . no Mn1 N3 H3N 108.00 . . . no C19 N3 H3N 109.00 . . . no C47 N5 C48 115.5(10) . . . yes Mn2 N5 C48 119.3(7) . . . yes Mn2 N5 C47 125.0(9) . . . yes Mn2 N6 C51 104.7(6) . . . yes C50 N6 C51 112.7(9) . . . yes Mn2 N6 C50 113.9(6) . . . yes Mn2 N7 C53 116.1(7) . . . yes C52 N7 C53 112.2(8) . . . yes Mn2 N7 C52 107.8(6) . . . yes Mn2 N8 C56 120.6(8) . . . yes C55 N8 C56 114.7(9) . . . yes Mn2 N8 C55 124.6(7) . . . yes Mn2 N6 H6N 108.00 . . . no C50 N6 H6N 109.00 . . . no C51 N6 H6N 108.00 . . . no C53 N7 H7N 107.00 . . . no Mn2 N7 H7N 107.00 . . . no C52 N7 H7N 107.00 . . . no O12B N11 O13B 122.6(18) . . . yes O13A N11 O14A 107.2(10) . . . yes O12A N11 O13A 123.5(12) . . . yes O12A N11 O14A 127.1(12) . . . yes O12B N11 O14B 112.9(16) . . . yes O13B N11 O14B 117.6(18) . . . yes O10 N9 O11 116.9(11) . . . yes O9 N9 O11 126.0(10) . . . yes O9 N9 O10 117.1(10) . . . yes O1 C1 C12 117.2(10) . . . yes C2 C1 C12 125.0(10) . . . no O1 C1 C2 117.5(10) . . . yes C1 C2 C3 116.8(10) . . . no O2 C3 C2 120.2(10) . . . yes C2 C3 C10 119.8(10) . . . no O2 C3 C10 120.0(9) . . . yes O2 C4 C5 108.3(11) . . . yes C4 C5 C6 109.2(12) . . . no C5 C6 C7 103.0(11) . . . no C6 C7 C8 112.0(12) . . . no C7 C8 C9 105.3(11) . . . no C3 C10 C11 122.5(9) . . . no C10 C11 C12 121.8(10) . . . no C11 C12 C13 118.8(10) . . . no C1 C12 C13 127.0(9) . . . no C1 C12 C11 113.7(10) . . . no N1 C13 C12 122.2(9) . . . yes N1 C14 C15 110.7(8) . . . yes C14 C15 C16 114.2(8) . . . no N2 C16 C15 112.7(8) . . . yes N2 C17 C18 111.3(8) . . . yes N3 C18 C17 105.4(8) . . . yes N3 C19 C20 110.9(7) . . . yes C19 C20 C21 115.0(8) . . . no N4 C21 C20 113.0(6) . . . yes N4 C22 C23 129.9(10) . . . yes C24 C23 C34 121.0(11) . . . no C22 C23 C34 123.2(11) . . . no C22 C23 C24 115.8(10) . . . no O3 C24 C23 125.7(10) . . . yes C23 C24 C25 118.2(10) . . . no O3 C24 C25 115.6(11) . . . yes C24 C25 C26 119.7(10) . . . no O4 C26 C25 115.0(11) . . . yes C25 C26 C33 119.0(11) . . . no O4 C26 C33 125.6(11) . . . yes O4 C27 C28 103.8(10) . . . yes C27 C28 C29 114.7(11) . . . no C28 C29 C30 113.4(10) . . . no C29 C30 C31 103.0(10) . . . no C30 C31 C32 111.9(10) . . . no C26 C33 C34 119.0(11) . . . no C23 C34 C33 122.9(11) . . . no C3 C2 H2 122.00 . . . no C1 C2 H2 122.00 . . . no O2 C4 H4A 110.00 . . . no C5 C4 H4A 110.00 . . . no C5 C4 H4B 110.00 . . . no O2 C4 H4B 110.00 . . . no H4A C4 H4B 109.00 . . . no C4 C5 H5A 110.00 . . . no C4 C5 H5B 110.00 . . . no C6 C5 H5B 110.00 . . . no C6 C5 H5A 110.00 . . . no H5A C5 H5B 108.00 . . . no C5 C6 H6B 111.00 . . . no H6A C6 H6B 109.00 . . . no C7 C6 H6A 111.00 . . . no C5 C6 H6A 111.00 . . . no C7 C6 H6B 111.00 . . . no C8 C7 H7B 109.00 . . . no C8 C7 H7A 109.00 . . . no H7A C7 H7B 108.00 . . . no C6 C7 H7B 109.00 . . . no C6 C7 H7A 109.00 . . . no C7 C8 H8B 111.00 . . . no C7 C8 H8A 111.00 . . . no H8A C8 H8B 109.00 . . . no C9 C8 H8A 111.00 . . . no C9 C8 H8B 111.00 . . . no H9A C9 H9B 109.00 . . . no C8 C9 H9A 110.00 . . . no H9A C9 H9C 109.00 . . . no C8 C9 H9C 110.00 . . . no C8 C9 H9B 109.00 . . . no H9B C9 H9C 109.00 . . . no C11 C10 H10 119.00 . . . no C3 C10 H10 119.00 . . . no C12 C11 H11 119.00 . . . no C10 C11 H11 119.00 . . . no C12 C13 H13 119.00 . . . no N1 C13 H13 119.00 . . . no C15 C14 H14B 109.00 . . . no C15 C14 H14A 109.00 . . . no H14A C14 H14B 108.00 . . . no N1 C14 H14B 110.00 . . . no N1 C14 H14A 110.00 . . . no C16 C15 H15A 109.00 . . . no C14 C15 H15B 109.00 . . . no C16 C15 H15B 109.00 . . . no C14 C15 H15A 109.00 . . . no H15A C15 H15B 108.00 . . . no C15 C16 H16B 109.00 . . . no N2 C16 H16A 109.00 . . . no C15 C16 H16A 109.00 . . . no H16A C16 H16B 108.00 . . . no N2 C16 H16B 109.00 . . . no N2 C17 H17A 109.00 . . . no C18 C17 H17B 109.00 . . . no C18 C17 H17A 109.00 . . . no H17A C17 H17B 108.00 . . . no N2 C17 H17B 109.00 . . . no C17 C18 H18A 111.00 . . . no N3 C18 H18B 111.00 . . . no C17 C18 H18B 111.00 . . . no N3 C18 H18A 111.00 . . . no H18A C18 H18B 109.00 . . . no H19A C19 H19B 108.00 . . . no N3 C19 H19A 109.00 . . . no C20 C19 H19B 109.00 . . . no C20 C19 H19A 109.00 . . . no N3 C19 H19B 109.00 . . . no C21 C20 H20A 109.00 . . . no C19 C20 H20A 109.00 . . . no C21 C20 H20B 108.00 . . . no C19 C20 H20B 109.00 . . . no H20A C20 H20B 108.00 . . . no H21A C21 H21B 108.00 . . . no C20 C21 H21B 109.00 . . . no N4 C21 H21A 109.00 . . . no N4 C21 H21B 109.00 . . . no C20 C21 H21A 109.00 . . . no N4 C22 H22 115.00 . . . no C23 C22 H22 115.00 . . . no C26 C25 H25 120.00 . . . no C24 C25 H25 120.00 . . . no C28 C27 H27A 111.00 . . . no O4 C27 H27B 111.00 . . . no O4 C27 H27A 111.00 . . . no H27A C27 H27B 109.00 . . . no C28 C27 H27B 111.00 . . . no H28A C28 H28B 108.00 . . . no C29 C28 H28B 109.00 . . . no C27 C28 H28A 108.00 . . . no C27 C28 H28B 108.00 . . . no C29 C28 H28A 109.00 . . . no C30 C29 H29A 109.00 . . . no C30 C29 H29B 109.00 . . . no C28 C29 H29B 109.00 . . . no C28 C29 H29A 109.00 . . . no H29A C29 H29B 108.00 . . . no C31 C30 H30A 111.00 . . . no C31 C30 H30B 111.00 . . . no C29 C30 H30A 111.00 . . . no C29 C30 H30B 111.00 . . . no H30A C30 H30B 109.00 . . . no C32 C31 H31A 109.00 . . . no H31A C31 H31B 108.00 . . . no C30 C31 H31B 109.00 . . . no C32 C31 H31B 109.00 . . . no C30 C31 H31A 109.00 . . . no C31 C32 H32C 109.00 . . . no H32A C32 H32B 109.00 . . . no H32A C32 H32C 110.00 . . . no C31 C32 H32B 110.00 . . . no C31 C32 H32A 109.00 . . . no H32B C32 H32C 110.00 . . . no C34 C33 H33 121.00 . . . no C26 C33 H33 120.00 . . . no C33 C34 H34 119.00 . . . no C23 C34 H34 119.00 . . . no O5 C35 C36 115.2(11) . . . yes C36 C35 C46 123.9(10) . . . no O5 C35 C46 120.9(12) . . . yes C35 C36 C37 119.5(11) . . . no C36 C37 C44 117.4(12) . . . no O6 C37 C44 127.5(11) . . . yes O6 C37 C36 115.1(11) . . . yes O6 C38 C39 106.3(8) . . . yes C38 C39 C40 116.5(9) . . . no C39 C40 C41 116.7(11) . . . no C40 C41 C42 110.9(11) . . . no C41 C42 C43 109.8(12) . . . no C37 C44 C45 122.7(10) . . . no C44 C45 C46 123.0(12) . . . no C35 C46 C45 113.5(12) . . . no C45 C46 C47 121.8(12) . . . no C35 C46 C47 124.5(11) . . . no N5 C47 C46 123.8(12) . . . yes N5 C48 C49 112.0(9) . . . yes C48 C49 C50 112.7(9) . . . no N6 C50 C49 115.6(9) . . . yes N6 C51 C52 110.5(9) . . . yes N7 C52 C51 108.9(9) . . . yes N7 C53 C54 114.6(9) . . . yes C53 C54 C55 113.1(9) . . . no N8 C55 C54 109.8(8) . . . yes N8 C56 C57 121.7(10) . . . yes C56 C57 C62 113.2(11) . . . no C58 C57 C62 120.6(12) . . . no C56 C57 C58 125.3(12) . . . no O7 C58 C57 121.2(12) . . . yes O7 C58 C59 117.3(12) . . . yes C57 C58 C59 121.4(13) . . . no C58 C59 C60 116.1(11) . . . no O8 C60 C61 121.9(11) . . . yes C59 C60 C61 119.3(11) . . . no O8 C60 C59 118.8(11) . . . yes C60 C61 C62 124.4(12) . . . no C57 C62 C61 118.1(12) . . . no O8 C63 C64 106.2(12) . . . yes C63 C64 C65 112.3(13) . . . no C64 C65 C66 110.7(13) . . . no C65 C66 C67 104.3(12) . . . no C66 C67 C68 104.6(12) . . . no C35 C36 H36 120.00 . . . no C37 C36 H36 120.00 . . . no C39 C38 H38A 110.00 . . . no C39 C38 H38B 110.00 . . . no O6 C38 H38B 111.00 . . . no O6 C38 H38A 111.00 . . . no H38A C38 H38B 109.00 . . . no C38 C39 H39B 108.00 . . . no C38 C39 H39A 108.00 . . . no C40 C39 H39B 108.00 . . . no H39A C39 H39B 107.00 . . . no C40 C39 H39A 108.00 . . . no C39 C40 H40A 108.00 . . . no C41 C40 H40A 108.00 . . . no C41 C40 H40B 108.00 . . . no C39 C40 H40B 108.00 . . . no H40A C40 H40B 107.00 . . . no C42 C41 H41A 109.00 . . . no C42 C41 H41B 110.00 . . . no C40 C41 H41B 109.00 . . . no C40 C41 H41A 109.00 . . . no H41A C41 H41B 108.00 . . . no C41 C42 H42B 110.00 . . . no C41 C42 H42A 110.00 . . . no C43 C42 H42A 110.00 . . . no C43 C42 H42B 110.00 . . . no H42A C42 H42B 108.00 . . . no C42 C43 H43A 109.00 . . . no C42 C43 H43B 109.00 . . . no C42 C43 H43C 110.00 . . . no H43A C43 H43B 109.00 . . . no H43B C43 H43C 110.00 . . . no H43A C43 H43C 109.00 . . . no C37 C44 H44 119.00 . . . no C45 C44 H44 119.00 . . . no C46 C45 H45 119.00 . . . no C44 C45 H45 118.00 . . . no N5 C47 H47 118.00 . . . no C46 C47 H47 118.00 . . . no N5 C48 H48A 109.00 . . . no C49 C48 H48A 109.00 . . . no C49 C48 H48B 109.00 . . . no H48A C48 H48B 108.00 . . . no N5 C48 H48B 109.00 . . . no C48 C49 H49B 109.00 . . . no C50 C49 H49A 109.00 . . . no C48 C49 H49A 109.00 . . . no H49A C49 H49B 108.00 . . . no C50 C49 H49B 109.00 . . . no N6 C50 H50B 108.00 . . . no C49 C50 H50A 108.00 . . . no H50A C50 H50B 108.00 . . . no C49 C50 H50B 108.00 . . . no N6 C50 H50A 108.00 . . . no N6 C51 H51A 110.00 . . . no C52 C51 H51B 110.00 . . . no N6 C51 H51B 110.00 . . . no C52 C51 H51A 109.00 . . . no H51A C51 H51B 108.00 . . . no H52A C52 H52B 108.00 . . . no N7 C52 H52A 110.00 . . . no N7 C52 H52B 110.00 . . . no C51 C52 H52A 110.00 . . . no C51 C52 H52B 110.00 . . . no C54 C53 H53A 109.00 . . . no C54 C53 H53B 109.00 . . . no H53A C53 H53B 108.00 . . . no N7 C53 H53B 109.00 . . . no N7 C53 H53A 109.00 . . . no C55 C54 H54A 109.00 . . . no C53 C54 H54A 109.00 . . . no C53 C54 H54B 109.00 . . . no H54A C54 H54B 108.00 . . . no C55 C54 H54B 109.00 . . . no N8 C55 H55A 110.00 . . . no N8 C55 H55B 110.00 . . . no C54 C55 H55B 110.00 . . . no H55A C55 H55B 108.00 . . . no C54 C55 H55A 110.00 . . . no C57 C56 H56 119.00 . . . no N8 C56 H56 119.00 . . . no C60 C59 H59 122.00 . . . no C58 C59 H59 122.00 . . . no C60 C61 H61 118.00 . . . no C62 C61 H61 118.00 . . . no C61 C62 H62 121.00 . . . no C57 C62 H62 121.00 . . . no O8 C63 H63A 111.00 . . . no O8 C63 H63B 110.00 . . . no C64 C63 H63A 111.00 . . . no C64 C63 H63B 110.00 . . . no H63A C63 H63B 109.00 . . . no C63 C64 H64A 109.00 . . . no C63 C64 H64B 109.00 . . . no H64A C64 H64B 108.00 . . . no C65 C64 H64B 109.00 . . . no C65 C64 H64A 109.00 . . . no C64 C65 H65B 109.00 . . . no C66 C65 H65A 110.00 . . . no H65A C65 H65B 108.00 . . . no C66 C65 H65B 109.00 . . . no C64 C65 H65A 110.00 . . . no C65 C66 H66A 111.00 . . . no C67 C66 H66A 111.00 . . . no C67 C66 H66B 111.00 . . . no H66A C66 H66B 109.00 . . . no C65 C66 H66B 111.00 . . . no C66 C67 H67B 111.00 . . . no C68 C67 H67A 111.00 . . . no C66 C67 H67A 111.00 . . . no H67A C67 H67B 109.00 . . . no C68 C67 H67B 111.00 . . . no C67 C68 H68B 109.00 . . . no C67 C68 H68C 109.00 . . . no H68A C68 H68C 109.00 . . . no H68B C68 H68C 110.00 . . . no H68A C68 H68B 109.00 . . . no C67 C68 H68A 110.00 . . . 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 N1 Mn1 O1 C1 42.9(7) . . . . no N2 Mn1 O1 C1 127.7(7) . . . . no N3 Mn1 O1 C1 -152.0(7) . . . . no N4 Mn1 O1 C1 -67.3(7) . . . . no N1 Mn1 O3 C24 -64.9(8) . . . . no N2 Mn1 O3 C24 -149.7(8) . . . . no N3 Mn1 O3 C24 129.9(8) . . . . no N4 Mn1 O3 C24 45.2(8) . . . . no O1 Mn1 N1 C13 -29.7(8) . . . . no O1 Mn1 N1 C14 145.8(7) . . . . no O3 Mn1 N1 C13 150.0(8) . . . . no O3 Mn1 N1 C14 -34.5(7) . . . . no N2 Mn1 N1 C13 -124.0(8) . . . . no N2 Mn1 N1 C14 51.5(7) . . . . no N4 Mn1 N1 C13 62.8(8) . . . . no N4 Mn1 N1 C14 -121.7(7) . . . . no O1 Mn1 N2 C16 -137.6(6) . . . . no O1 Mn1 N2 C17 102.4(6) . . . . no O3 Mn1 N2 C16 43.6(6) . . . . no O3 Mn1 N2 C17 -76.4(6) . . . . no N1 Mn1 N2 C16 -49.4(6) . . . . no N1 Mn1 N2 C17 -169.5(6) . . . . no N3 Mn1 N2 C16 136.1(6) . . . . no N3 Mn1 N2 C17 16.0(6) . . . . no O1 Mn1 N3 C18 -78.4(6) . . . . no O1 Mn1 N3 C19 41.7(6) . . . . no O3 Mn1 N3 C18 102.2(6) . . . . no O3 Mn1 N3 C19 -137.7(6) . . . . no N2 Mn1 N3 C18 16.3(5) . . . . no N2 Mn1 N3 C19 136.4(6) . . . . no N4 Mn1 N3 C18 -171.6(6) . . . . no N4 Mn1 N3 C19 -51.4(6) . . . . no O1 Mn1 N4 C21 -36.8(6) . . . . no O1 Mn1 N4 C22 157.4(8) . . . . no O3 Mn1 N4 C21 142.2(6) . . . . no O3 Mn1 N4 C22 -23.7(8) . . . . no N1 Mn1 N4 C21 -126.3(6) . . . . no N1 Mn1 N4 C22 67.9(8) . . . . no N3 Mn1 N4 C21 50.1(6) . . . . no N3 Mn1 N4 C22 -115.8(8) . . . . no O5 Mn2 N7 C53 45.8(6) . . . . no O7 Mn2 N7 C52 100.5(6) . . . . no O7 Mn2 N7 C53 -132.8(6) . . . . no N6 Mn2 N7 C52 14.0(6) . . . . no N6 Mn2 N7 C53 140.8(7) . . . . no N8 Mn2 N7 C52 -172.1(7) . . . . no N5 Mn2 O5 C35 40.5(8) . . . . no N6 Mn2 O5 C35 123.7(8) . . . . no N7 Mn2 O5 C35 -156.6(8) . . . . no N8 Mn2 O5 C35 -72.5(8) . . . . no N5 Mn2 O7 C58 -68.5(8) . . . . no N6 Mn2 O7 C58 -151.9(8) . . . . no N7 Mn2 O7 C58 128.3(8) . . . . no N8 Mn2 O7 C58 44.4(8) . . . . no O5 Mn2 N5 C47 -26.5(10) . . . . no O5 Mn2 N5 C48 147.8(8) . . . . no O7 Mn2 N5 C47 151.6(10) . . . . no O7 Mn2 N5 C48 -34.1(8) . . . . no N6 Mn2 N5 C47 -121.1(10) . . . . no N6 Mn2 N5 C48 53.1(8) . . . . no N8 Mn2 N5 C47 62.5(10) . . . . no N8 Mn2 N5 C48 -123.3(8) . . . . no O5 Mn2 N6 C50 -136.4(6) . . . . no O5 Mn2 N6 C51 100.1(7) . . . . no O7 Mn2 N6 C50 42.2(6) . . . . no O7 Mn2 N6 C51 -81.3(7) . . . . no N5 Mn2 N6 C50 -50.9(6) . . . . no N5 Mn2 N6 C51 -174.4(8) . . . . no N7 Mn2 N6 C50 139.0(6) . . . . no N7 Mn2 N6 C51 15.5(7) . . . . no O5 Mn2 N7 C52 -81.0(6) . . . . no O5 Mn2 N8 C55 -34.9(7) . . . . no O5 Mn2 N8 C56 140.1(8) . . . . no O7 Mn2 N8 C55 147.0(8) . . . . no O7 Mn2 N8 C56 -38.1(8) . . . . no N5 Mn2 N8 C55 -120.8(8) . . . . no N5 Mn2 N8 C56 54.2(8) . . . . no N8 Mn2 N7 C53 -45.3(6) . . . . no N7 Mn2 N8 C56 -134.6(8) . . . . no N7 Mn2 N8 C55 50.4(7) . . . . no Mn1 O1 C1 C12 -31.9(11) . . . . no Mn1 O1 C1 C2 141.9(8) . . . . no C4 O2 C3 C2 -7.9(16) . . . . no C4 O2 C3 C10 172.0(11) . . . . no C3 O2 C4 C5 -174.6(10) . . . . no Mn1 O3 C24 C23 -44.2(15) . . . . no Mn1 O3 C24 C25 143.7(8) . . . . no C27 O4 C26 C33 -6.4(16) . . . . no C27 O4 C26 C25 -179.7(10) . . . . no C26 O4 C27 C28 -178.0(9) . . . . no Mn2 O5 C35 C36 147.0(8) . . . . no Mn2 O5 C35 C46 -34.6(13) . . . . no C38 O6 C37 C36 168.9(9) . . . . no C38 O6 C37 C44 -8.2(16) . . . . no C37 O6 C38 C39 -175.8(9) . . . . no Mn2 O7 C58 C59 153.0(8) . . . . no Mn2 O7 C58 C57 -29.1(14) . . . . no C63 O8 C60 C59 4.1(17) . . . . no C63 O8 C60 C61 -174.4(12) . . . . no C60 O8 C63 C64 174.3(11) . . . . no Mn1 N1 C13 C12 5.5(14) . . . . no C13 N1 C14 C15 109.2(9) . . . . no C14 N1 C13 C12 -170.2(9) . . . . no Mn1 N1 C14 C15 -66.7(9) . . . . no Mn1 N2 C17 C18 -46.9(8) . . . . no C16 N2 C17 C18 -170.4(8) . . . . no Mn1 N2 C16 C15 62.8(9) . . . . no C17 N2 C16 C15 179.3(8) . . . . no Mn1 N3 C19 C20 65.5(8) . . . . no Mn1 N3 C18 C17 -44.3(7) . . . . no C19 N3 C18 C17 -170.2(7) . . . . no C18 N3 C19 C20 -173.9(7) . . . . no C21 N4 C22 C23 -168.2(10) . . . . no C22 N4 C21 C20 102.3(10) . . . . no Mn1 N4 C22 C23 -2.7(15) . . . . no Mn1 N4 C21 C20 -63.6(9) . . . . no Mn2 N5 C48 C49 -67.0(10) . . . . no C47 N5 C48 C49 107.8(11) . . . . no C48 N5 C47 C46 -169.3(11) . . . . no Mn2 N5 C47 C46 5.2(17) . . . . no C51 N6 C50 C49 -175.1(9) . . . . no Mn2 N6 C50 C49 65.9(9) . . . . no C50 N6 C51 C52 -168.9(9) . . . . no Mn2 N6 C51 C52 -44.6(10) . . . . no Mn2 N7 C52 C51 -42.9(9) . . . . no C52 N7 C53 C54 -173.5(8) . . . . no C53 N7 C52 C51 -171.9(9) . . . . no Mn2 N7 C53 C54 61.9(9) . . . . no Mn2 N8 C55 C54 -65.1(10) . . . . no C55 N8 C56 C57 -166.4(9) . . . . no C56 N8 C55 C54 119.7(9) . . . . no Mn2 N8 C56 C57 18.2(13) . . . . no C12 C1 C2 C3 -4.5(15) . . . . no C2 C1 C12 C11 8.0(14) . . . . no O1 C1 C12 C11 -178.7(8) . . . . no O1 C1 C12 C13 -7.6(15) . . . . no O1 C1 C2 C3 -177.8(8) . . . . no C2 C1 C12 C13 179.1(10) . . . . no C1 C2 C3 C10 -0.3(14) . . . . no C1 C2 C3 O2 179.6(9) . . . . no O2 C3 C10 C11 -179.0(9) . . . . no C2 C3 C10 C11 0.9(14) . . . . no O2 C4 C5 C6 77.3(15) . . . . no C4 C5 C6 C7 178.0(12) . . . . no C5 C6 C7 C8 170.5(13) . . . . no C6 C7 C8 C9 179.3(11) . . . . no C3 C10 C11 C12 3.1(15) . . . . no C10 C11 C12 C1 -7.1(13) . . . . no C10 C11 C12 C13 -179.0(9) . . . . no C1 C12 C13 N1 20.7(16) . . . . no C11 C12 C13 N1 -168.6(9) . . . . no N1 C14 C15 C16 64.4(10) . . . . no C14 C15 C16 N2 -67.0(11) . . . . no N2 C17 C18 N3 64.1(9) . . . . no N3 C19 C20 C21 -66.0(9) . . . . no C19 C20 C21 N4 64.9(10) . . . . no N4 C22 C23 C24 18.7(18) . . . . no N4 C22 C23 C34 -163.0(11) . . . . no C22 C23 C24 O3 4.1(17) . . . . no C22 C23 C24 C25 176.1(10) . . . . no C24 C23 C34 C33 2.8(18) . . . . no C22 C23 C34 C33 -175.5(11) . . . . no C34 C23 C24 O3 -174.2(11) . . . . no C34 C23 C24 C25 -2.3(18) . . . . no O3 C24 C25 C26 171.6(10) . . . . no C23 C24 C25 C26 -1.2(17) . . . . no C24 C25 C26 O4 177.8(10) . . . . no C24 C25 C26 C33 4.0(17) . . . . no O4 C26 C33 C34 -176.6(11) . . . . no C25 C26 C33 C34 -3.6(17) . . . . no O4 C27 C28 C29 53.8(13) . . . . no C27 C28 C29 C30 -178.1(11) . . . . no C28 C29 C30 C31 -179.9(11) . . . . no C29 C30 C31 C32 -178.5(11) . . . . no C26 C33 C34 C23 0.2(18) . . . . no O5 C35 C36 C37 178.1(9) . . . . no C46 C35 C36 C37 -0.2(16) . . . . no O5 C35 C46 C45 -176.8(9) . . . . no O5 C35 C46 C47 -1.7(17) . . . . no C36 C35 C46 C45 1.5(16) . . . . no C36 C35 C46 C47 176.5(11) . . . . no C35 C36 C37 O6 -178.1(9) . . . . no C35 C36 C37 C44 -0.7(16) . . . . no O6 C37 C44 C45 177.3(11) . . . . no C36 C37 C44 C45 0.3(16) . . . . no O6 C38 C39 C40 165.5(8) . . . . no C38 C39 C40 C41 -172.6(10) . . . . no C39 C40 C41 C42 172.0(11) . . . . no C40 C41 C42 C43 176.8(12) . . . . no C37 C44 C45 C46 1.2(17) . . . . no C44 C45 C46 C35 -1.9(16) . . . . no C44 C45 C46 C47 -177.1(11) . . . . no C35 C46 C47 N5 15.5(19) . . . . no C45 C46 C47 N5 -169.9(11) . . . . no N5 C48 C49 C50 61.9(11) . . . . no C48 C49 C50 N6 -66.0(12) . . . . no N6 C51 C52 N7 60.8(11) . . . . no N7 C53 C54 C55 -66.1(12) . . . . no C53 C54 C55 N8 62.1(11) . . . . no N8 C56 C57 C58 12.3(17) . . . . no N8 C56 C57 C62 -178.7(9) . . . . no C56 C57 C58 O7 -8.6(18) . . . . no C56 C57 C58 C59 169.3(11) . . . . no C62 C57 C58 O7 -176.8(10) . . . . no C62 C57 C58 C59 1.0(18) . . . . no C56 C57 C62 C61 -173.3(10) . . . . no C58 C57 C62 C61 -3.7(17) . . . . no O7 C58 C59 C60 178.5(9) . . . . no C57 C58 C59 C60 0.6(16) . . . . no C58 C59 C60 O8 -178.3(10) . . . . no C58 C59 C60 C61 0.3(15) . . . . no O8 C60 C61 C62 175.4(11) . . . . no C59 C60 C61 C62 -3.2(17) . . . . no C60 C61 C62 C57 4.8(17) . . . . no O8 C63 C64 C65 -177.5(13) . . . . no C63 C64 C65 C66 -176.3(12) . . . . no C64 C65 C66 C67 -159.8(13) . . . . no C65 C66 C67 C68 169.8(12) . . . . 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 O1 N1 2.745(9) . . no O1 N2 3.064(9) . . no O1 N3 2.830(10) . . no O1 N4 2.942(10) . . no O1 C13 2.926(12) . . no O1 C18 3.339(9) . . no O1 C19 3.041(11) . . no O1 C21 3.161(11) . . no O3 C14 3.075(12) . . no O3 C16 3.047(13) . . no O3 C17 3.232(12) . . no O3 N1 2.813(10) . . no O3 N2 2.837(9) . . no O3 N3 2.920(11) . . no O3 N4 2.754(10) . . no O3 C22 2.849(12) . . no O5 C10 3.330(11) . 2_664 no O5 N8 2.802(9) . . no O5 C55 3.110(12) . . no O5 N7 2.800(10) . . no O5 C53 3.034(13) . . no O5 C47 2.899(15) . . no O5 C52 3.333(13) . . no O5 N6 3.049(11) . . no O5 N5 2.721(12) . . no O7 C56 2.907(12) . . no O7 N6 2.865(10) . . no O7 N5 2.866(12) . . no O7 C51 3.370(13) . . no O7 C50 3.036(12) . . no O7 N7 3.052(11) . . no O7 N8 2.721(12) . . no O7 C48 3.110(12) . . no O9 N7 3.010(10) . . no O9 C17 3.298(13) . 4_565 no O10 C56 3.176(14) . 4_455 no O11 N3 2.967(10) . 1_545 no O11 N2 3.157(9) . 4_565 no O11 C19 3.383(11) . 1_545 no O11 C16 3.263(13) . 4_565 no O11 C15 3.313(13) . 4_565 no O12A C28 3.374(15) . 1_565 no O12A C27 3.045(17) . 1_565 no O12B C13 3.14(2) . 4_575 no O13A C48 3.376(14) . 3_665 no O13A C47 3.263(16) . 3_665 no O13A C11 3.271(17) . 4_575 no O13A C49 3.223(15) . 3_665 no O13B C21 3.20(2) . . no O13B C47 2.92(3) . 3_665 no O14A C4 3.29(2) . . no O1 H19A 2.5300 . . no O1 H21B 2.6900 . . no O2 H6B 2.7700 . . no O3 H3N 2.7500 . . no O3 H14B 2.6200 . . no O3 H17B 2.8400 . . no O3 H16A 2.5500 . . no O4 H42B 2.9100 . 3_665 no O4 H29B 2.4300 . . no O5 H53A 2.5400 . . no O5 H55B 2.6800 . . no O5 H6N 2.8900 . . no O5 H10 2.3800 . 2_664 no O7 H48B 2.6400 . . no O7 H7N 2.8700 . . no O7 H50A 2.5000 . . no O9 H17A 2.5400 . 4_565 no O9 H2N 2.8200 . 4_565 no O9 H54B 2.6600 . . no O9 H7N 2.1200 . . no O10 H56 2.2500 . 4_455 no O10 H18A 2.7200 . 1_545 no O10 H55A 2.8000 . 4_455 no O10 H32A 2.8800 . . no O11 H3N 2.1500 . 1_545 no O11 H15A 2.5800 . 4_565 no O11 H2N 2.3900 . 4_565 no O12A H27A 2.3500 . 1_565 no O12A H20B 2.4900 . . no O12A H13 2.8600 . 4_575 no O12A H28A 2.9200 . 1_565 no O12B H14A 2.6900 . 4_575 no O12B H13 2.1900 . 4_575 no O12B H20B 2.6100 . . no O13A H11 2.3700 . 4_575 no O13A H47 2.7900 . 3_665 no O13A H49B 2.4600 . 3_665 no O13A H13 2.6600 . 4_575 no O13B H20B 2.8300 . . no O13B H21A 2.7300 . . no O13B H11 2.5800 . 4_575 no O13B H47 2.3300 . 3_665 no O14A H6A 2.8500 . . no O14A H47 2.5500 . 3_665 no O14A H4B 2.3600 . . no O14B H43C 2.7700 . 3_675 no O14B H27A 2.7900 . 1_565 no O14B H4B 2.8600 . . no N1 O3 2.813(10) . . no N1 N2 2.916(9) . . no N1 C16 3.116(12) . . no N1 C24 3.260(14) . . no N1 O1 2.745(9) . . no N1 C1 2.993(14) . . no N2 N1 2.916(9) . . no N2 N3 2.894(11) . . no N2 C18 2.483(13) . . no N2 O11 3.157(9) . 4_465 no N2 O1 3.064(9) . . no N2 O3 2.837(9) . . no N2 C14 3.146(13) . . no N3 N2 2.894(11) . . no N3 N4 2.941(10) . . no N3 C17 2.429(12) . . no N3 C21 3.141(10) . . no N3 O1 2.830(10) . . no N3 O3 2.920(11) . . no N3 O11 2.967(10) . 1_565 no N4 N3 2.941(10) . . no N4 C1 3.441(13) . . no N4 C19 3.155(12) . . no N4 C24 2.919(15) . . no N4 O1 2.942(10) . . no N4 O3 2.754(10) . . no N5 C50 3.062(15) . . no N5 O5 2.721(12) . . no N5 O7 2.866(12) . . no N5 N6 2.888(13) . . no N5 C58 3.363(14) . . no N5 C35 2.917(18) . . no N6 O7 2.865(10) . . no N6 N5 2.888(13) . . no N6 O5 3.049(11) . . no N6 C52 2.461(15) . . no N6 C48 3.134(15) . . no N6 N7 2.876(12) . . no N7 O5 2.800(10) . . no N7 O7 3.052(11) . . no N7 N8 2.853(14) . . no N7 O9 3.010(10) . . no N7 C55 3.151(14) . . no N7 C51 2.417(15) . . no N7 N6 2.876(12) . . no N8 O5 2.802(9) . . no N8 C58 2.954(17) . . no N8 N7 2.853(14) . . no N8 C35 3.363(12) . . no N8 O7 2.721(12) . . no N8 C53 3.025(16) . . no N9 H7N 2.9300 . . no N9 H2N 2.8600 . 4_565 no N9 H16B 2.8800 . 4_565 no N11 H20B 2.7000 . . no C1 C21 3.548(14) . . no C4 O14A 3.29(2) . . no C10 C35 3.386(14) . 2_665 no C10 O5 3.330(11) . 2_665 no C11 O13A 3.271(17) . 4_475 no C13 O12B 3.14(2) . 4_475 no C13 C20 3.465(14) . 4_475 no C14 C24 3.369(15) . . no C14 C25 3.572(15) . . no C15 O11 3.313(13) . 4_465 no C16 O11 3.263(13) . 4_465 no C17 O9 3.298(13) . 4_465 no C17 C56 3.441(14) . 4_465 no C19 O11 3.383(11) . 1_565 no C20 C13 3.465(14) . 4_575 no C21 O13B 3.20(2) . . no C21 C1 3.548(14) . . no C24 C14 3.369(15) . . no C25 C14 3.572(15) . . no C27 O12A 3.045(17) . 1_545 no C28 O12A 3.374(15) . 1_545 no C35 C10 3.386(14) . 2_664 no C35 C55 3.531(15) . . no C47 O13A 3.263(16) . 3_644 no C47 O13B 2.92(3) . 3_644 no C48 C58 3.469(15) . . no C48 O13A 3.376(14) . 3_644 no C49 O13A 3.223(15) . 3_644 no C55 C35 3.531(15) . . no C56 C17 3.441(14) . 4_565 no C56 O10 3.176(14) . 4_555 no C58 C48 3.469(15) . . no C1 H21B 2.8200 . . no C2 H4B 2.6900 . . no C2 H21B 2.8100 . . no C2 H4A 2.7200 . . no C3 H45 2.8800 . 3_665 no C4 H2 2.5000 . . no C9 H31A 2.9800 . 2_675 no C10 H44 3.0100 . 3_665 no C11 H21A 2.8700 . 4_475 no C11 H44 2.7300 . 3_665 no C12 H44 2.8800 . 3_665 no C13 H20A 3.0000 . 4_475 no C13 H20B 3.0600 . 4_475 no C14 H40A 3.0500 . 3_665 no C15 H30B 3.0200 . 4_465 no C15 H28A 3.0000 . 4_465 no C18 H68C 3.0300 . 4_475 no C22 H38B 2.9900 . 3_665 no C23 H38B 2.9300 . 3_665 no C24 H68B 3.0200 . . no C24 H14B 2.6600 . . no C25 H14B 2.6300 . . no C25 H67A 3.0100 . . no C26 H67A 2.9300 . . no C27 H33 2.6100 . . no C28 H19B 2.9900 . 1_545 no C29 H15B 2.9800 . 4_565 no C30 H15B 3.0800 . 4_565 no C30 H19B 3.0800 . 1_545 no C32 H55A 2.9900 . 4_455 no C33 H27A 2.8200 . . no C33 H27B 2.8400 . . no C35 H55B 2.8400 . . no C35 H10 2.5400 . 2_664 no C36 H51B 3.0800 . 4_555 no C36 H55B 2.8400 . . no C36 H10 3.0000 . 2_664 no C37 H51B 3.0900 . 4_555 no C38 H44 2.5800 . . no C44 H38A 2.8500 . . no C44 H38B 2.8400 . . no C55 H32A 3.0200 . 4_555 no C56 H17B 3.0300 . 4_565 no C56 H52B 2.7500 . 4_555 no C56 H17A 2.9600 . 4_565 no C57 H17B 3.0200 . 4_565 no C58 H48B 2.7400 . . no C59 H48B 2.9100 . . no C59 H63A 2.6300 . . no C59 H63B 2.7200 . . no C61 H67B 3.0400 . 4_565 no C62 H17B 2.9600 . 4_565 no C63 H59 2.4900 . . no C66 H43B 3.0700 . 2_755 no C67 H61 3.0700 . 4_465 no C68 H18B 3.0300 . 4_575 no H2 C4 2.5000 . . no H2 H4B 2.3100 . . no H2 H4A 2.2600 . . no H2N H15A 2.4900 . . no H2N O11 2.3900 . 4_465 no H2N H18B 2.5700 . . no H2N O9 2.8200 . 4_465 no H2N N9 2.8600 . 4_465 no H3N H20A 2.4500 . . no H3N H17B 2.4700 . . no H3N O11 2.1500 . 1_565 no H4A H43A 2.3600 . 3_675 no H4A H2 2.2600 . . no H4A C2 2.7200 . . no H4B C2 2.6900 . . no H4B H2 2.3100 . . no H4B O14A 2.3600 . . no H4B H6A 2.4100 . . no H4B O14B 2.8600 . . no H5A H41A 2.4200 . 3_675 no H5A H7A 2.4600 . . no H5B H7B 2.3400 . . no H6A O14A 2.8500 . . no H6A H47 2.4900 . 3_665 no H6A H4B 2.4100 . . no H6B H8B 2.5000 . . no H6B O2 2.7700 . . no H6N H49B 2.5100 . . no H6N H52A 2.5500 . . no H7A H9C 2.4600 . . no H7A H5A 2.4600 . . no H7A H9A 2.5800 . . no H7B H9C 2.1500 . . no H7B H5B 2.3400 . . no H7N H51A 2.4700 . . no H7N O9 2.1200 . . no H7N H54B 2.4800 . . no H7N N9 2.9300 . . no H8B H6B 2.5000 . . no H9A H7A 2.5800 . . no H9C H7A 2.4600 . . no H9C H7B 2.1500 . . no H10 O5 2.3800 . 2_665 no H10 C35 2.5400 . 2_665 no H10 C36 3.0000 . 2_665 no H11 O13A 2.3700 . 4_475 no H11 H13 2.4300 . . no H11 O13B 2.5800 . 4_475 no H13 O12B 2.1900 . 4_475 no H13 H14A 2.1000 . . no H13 O12A 2.8600 . 4_475 no H13 H11 2.4300 . . no H13 H20B 2.5400 . 4_475 no H13 O13A 2.6600 . 4_475 no H14A H13 2.1000 . . no H14A O12B 2.6900 . 4_475 no H14B C24 2.6600 . . no H14B C25 2.6300 . . no H14B H25 2.4400 . . no H14B H40A 2.5900 . 3_665 no H14B H16A 2.5800 . . no H14B O3 2.6200 . . no H15A H20A 2.5800 . 4_475 no H15A O11 2.5800 . 4_465 no H15A H2N 2.4900 . . no H15B C30 3.0800 . 4_465 no H15B H28A 2.5600 . 4_465 no H15B H30B 2.4600 . 4_465 no H15B H29A 2.4800 . 4_465 no H15B C29 2.9800 . 4_465 no H16A O3 2.5500 . . no H16A H17B 2.2900 . . no H16A H14B 2.5800 . . no H16B H17A 2.4500 . . no H16B N9 2.8800 . 4_465 no H17A H16B 2.4500 . . no H17A O9 2.5400 . 4_465 no H17A C56 2.9600 . 4_465 no H17A H54B 2.4700 . 4_465 no H17B H3N 2.4700 . . no H17B H16A 2.2900 . . no H17B C56 3.0300 . 4_465 no H17B C57 3.0200 . 4_465 no H17B C62 2.9600 . 4_465 no H17B O3 2.8400 . . no H18A H19B 2.4500 . . no H18A O10 2.7200 . 1_565 no H18B H19A 2.3900 . . no H18B C68 3.0300 . 4_475 no H18B H2N 2.5700 . . no H18B H68C 2.1100 . 4_475 no H19A H18B 2.3900 . . no H19A O1 2.5300 . . no H19B H18A 2.4500 . . no H19B H28A 2.4600 . 1_565 no H19B H30B 2.5800 . 1_565 no H19B C30 3.0800 . 1_565 no H19B C28 2.9900 . 1_565 no H20A C13 3.0000 . 4_575 no H20A H3N 2.4500 . . no H20A H15A 2.5800 . 4_575 no H20B N11 2.7000 . . no H20B O12A 2.4900 . . no H20B O13B 2.8300 . . no H20B C13 3.0600 . 4_575 no H20B O12B 2.6100 . . no H20B H13 2.5400 . 4_575 no H21A C11 2.8700 . 4_575 no H21A O13B 2.7300 . . no H21A H22 2.1500 . . no H21B C2 2.8100 . . no H21B O1 2.6900 . . no H21B C1 2.8200 . . no H22 H34 2.4200 . . no H22 H21A 2.1500 . . no H25 H14B 2.4400 . . no H27A O12A 2.3500 . 1_545 no H27A O14B 2.7900 . 1_545 no H27A C33 2.8200 . . no H27A H33 2.3800 . . no H27B C33 2.8400 . . no H27B H33 2.4400 . . no H27B H42A 2.3600 . 2_755 no H28A H15B 2.5600 . 4_565 no H28A O12A 2.9200 . 1_545 no H28A C15 3.0000 . 4_565 no H28A H30B 2.5800 . . no H28A H19B 2.4600 . 1_545 no H28B H30A 2.5500 . . no H28B H43C 2.6000 . 3_665 no H29A H15B 2.4800 . 4_565 no H29A H31B 2.3300 . . no H29B O4 2.4300 . . no H29B H31A 2.3100 . . no H30A H28B 2.5500 . . no H30A H32A 2.3800 . . no H30B H32A 2.5200 . . no H30B H15B 2.4600 . 4_565 no H30B C15 3.0200 . 4_565 no H30B H19B 2.5800 . 1_545 no H30B H28A 2.5800 . . no H31A C9 2.9800 . 2_674 no H31A H29B 2.3100 . . no H31B H29A 2.3300 . . no H31B H63A 2.4500 . . no H32A O10 2.8800 . . no H32A H55A 2.2000 . 4_455 no H32A H30A 2.3800 . . no H32A H30B 2.5200 . . no H32A C55 3.0200 . 4_455 no H32B H50A 2.4100 . . no H33 C27 2.6100 . . no H33 H27A 2.3800 . . no H33 H27B 2.4400 . . no H34 H22 2.4200 . . no H38A C44 2.8500 . . no H38A H44 2.3500 . . no H38A H49B 2.3900 . 4_555 no H38B C44 2.8400 . . no H38B C23 2.9300 . 3_644 no H38B C22 2.9900 . 3_644 no H38B H40A 2.4900 . . no H38B H44 2.4400 . . no H39A H41B 2.5200 . . no H40A H38B 2.4900 . . no H40A H14B 2.5900 . 3_644 no H40A H42B 2.3800 . . no H40A C14 3.0500 . 3_644 no H40B H42A 2.4500 . . no H41A H43A 2.4500 . . no H41B H43C 2.3400 . . no H41B H39A 2.5200 . . no H42A H40B 2.4500 . . no H42B H40A 2.3800 . . no H42B O4 2.9100 . 3_644 no H43A H41A 2.4500 . . no H43C H41B 2.3400 . . no H43C H28B 2.6000 . 3_644 no H44 H38A 2.3500 . . no H44 C38 2.5800 . . no H44 C10 3.0100 . 3_644 no H44 C11 2.7300 . 3_644 no H44 H38B 2.4400 . . no H44 C12 2.8800 . 3_644 no H45 C3 2.8800 . 3_644 no H45 H47 2.4000 . . no H47 H45 2.4000 . . no H47 O13B 2.3300 . 3_644 no H47 O13A 2.7900 . 3_644 no H47 O14A 2.5500 . 3_644 no H47 H48A 2.1300 . . no H47 H6A 2.4900 . 3_644 no H48A H47 2.1300 . . no H48B C58 2.7400 . . no H48B H50A 2.5200 . . no H48B C59 2.9100 . . no H48B O7 2.6400 . . no H49B O13A 2.4600 . 3_644 no H49B H38A 2.3900 . 4_455 no H49B H6N 2.5100 . . no H50A O7 2.5000 . . no H50A H32B 2.4100 . . no H50A H51A 2.4500 . . no H50A H48B 2.5200 . . no H50B H51B 2.5400 . . no H51A H50A 2.4500 . . no H51A H7N 2.4700 . . no H51B H50B 2.5400 . . no H51B C37 3.0900 . 4_455 no H51B C36 3.0800 . 4_455 no H52A H6N 2.5500 . . no H52A H53A 2.4700 . . no H52B H53B 2.5000 . . no H52B C56 2.7500 . 4_455 no H52B H56 2.4100 . 4_455 no H53A O5 2.5400 . . no H53A H52A 2.4700 . . no H53A H55B 2.5700 . . no H53B H52B 2.5000 . . no H54B O9 2.6600 . . no H54B H17A 2.4700 . 4_565 no H54B H7N 2.4800 . . no H55A H56 2.0900 . . no H55A H32A 2.2000 . 4_555 no H55A O10 2.8000 . 4_555 no H55A C32 2.9900 . 4_555 no H55B C36 2.8400 . . no H55B C35 2.8400 . . no H55B O5 2.6800 . . no H55B H53A 2.5700 . . no H56 H55A 2.0900 . . no H56 H62 2.3500 . . no H56 O10 2.2500 . 4_555 no H56 H52B 2.4100 . 4_555 no H59 C63 2.4900 . . no H59 H63A 2.2300 . . no H59 H63B 2.2900 . . no H61 C67 3.0700 . 4_565 no H61 H67B 2.3100 . 4_565 no H62 H56 2.3500 . . no H63A H59 2.2300 . . no H63A H65A 2.5200 . . no H63A C59 2.6300 . . no H63A H31B 2.4500 . . no H63B H65B 2.5000 . . no H63B C59 2.7200 . . no H63B H59 2.2900 . . no H64A H66A 2.4400 . . no H65A H67A 2.2000 . . no H65A H63A 2.5200 . . no H65B H63B 2.5000 . . no H66A H68A 2.5700 . . no H66A H68C 2.5700 . . no H66A H64A 2.4400 . . no H66A H43B 2.1900 . 2_755 no H66B H68C 2.4300 . . no H67A C26 2.9300 . . no H67A H65A 2.2000 . . no H67A C25 3.0100 . . no H67B H61 2.3100 . 4_465 no H67B C61 3.0400 . 4_465 no H68A H66A 2.5700 . . no H68B C24 3.0200 . . no H68B O11 2.9000 . 1_565 no H68C H66A 2.5700 . . no H68C C18 3.0300 . 4_575 no H68C H18B 2.1100 . 4_575 no H68C H66B 2.4300 . . 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) # N2 H2N O11 0.9300 2.3900 3.157(9) 140.00 4_465 yes N3 H3N O11 0.9300 2.1500 2.967(10) 146.00 1_565 yes N7 H7N O9 0.9300 2.1200 3.010(10) 160.00 . yes C4 H4B O14A 0.9900 2.3600 3.29(2) 156.00 . yes C10 H10 O5 0.9500 2.3800 3.330(11) 178.00 2_665 yes C11 H11 O13A 0.9500 2.3700 3.271(17) 158.00 4_475 yes C15 H15A O11 0.9900 2.5800 3.313(13) 131.00 4_465 yes C16 H16A O3 0.9900 2.5500 3.047(13) 111.00 . yes C17 H17A O9 0.9900 2.5400 3.298(13) 134.00 4_465 yes C19 H19A O1 0.9900 2.5300 3.041(11) 112.00 . yes C20 H20B O12A 0.9900 2.4900 3.461(15) 167.00 . yes C27 H27A O12A 0.9900 2.3500 3.045(17) 127.00 1_545 yes C29 H29B O4 0.9900 2.4300 2.795(13) 101.00 . yes C47 H47 O14A 0.9500 2.5500 3.430(17) 153.00 3_644 yes C49 H49B O13A 0.9900 2.4600 3.223(15) 133.00 3_644 yes C50 H50A O7 0.9900 2.5000 3.036(12) 114.00 . yes C53 H53A O5 0.9900 2.5400 3.034(13) 111.00 . yes C56 H56 O10 0.9500 2.2500 3.176(14) 163.00 4_555 yes _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.272 _refine_diff_density_min -0.338 _refine_diff_density_rms 0.043 _vrf_THETM01_complex4a ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: The crystal did not diffract significantly beyond 30deg in 2theta. The data used for structure refinement were cut to a 2theta maximum of 45deg. ; _vrf_PLAT023_complex4a ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.50 Deg. RESPONSE: The crystal did not diffract significantly beyond 30deg in 2theta. The data used for structure refinement were cut to a 2theta maximum of 45deg. ; _vrf_PLAT601_complex4a ; PROBLEM: Structure Contains Solvent Accessible VOIDS of . 202.00 A**3 RESPONSE: A region of disordered electron density was equated to 6 molecules of actetone per unit cell. The SQUEEZE option in PLATON has been used to account for this. For calculations of Mw, density and mu, it has been included. ; _vrf_PLAT043_complex4a ; PROBLEM: Check Reported Molecular Weight ................ 886.05 RESPONSE: A region of disordered electron density was equated to 6 molecules of actetone per unit cell. The SQUEEZE option in PLATON has been used to account for this. For calculations of Mw, density and mu, it has been included. ; _vrf_PLAT044_complex4a ; PROBLEM: Calculated and Reported Dx Differ .............. ? RESPONSE: A region of disordered electron density was equated to 6 molecules of actetone per unit cell. The SQUEEZE option in PLATON has been used to account for this. For calculations of Mw, density and mu, it has been included. ; _vrf_CHEMW03_complex4a ; PROBLEM: ALERT: The ratio of given/expected molecular weight as RESPONSE: A region of disordered electron density was equated to 6 molecules of actetone per unit cell. The SQUEEZE option in PLATON has been used to account for this. For calculations of Mw, density and mu, it has been included. ; # end Validation Reply Form # Attachment 'complex5a.CIF' data_complex5a _database_code_depnum_ccdc_archive 'CCDC 782477' #TrackingRef 'complex5a.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H52 Mn N4 O4, N O3, H2 O' _chemical_formula_sum 'C34 H54 Mn N5 O8' _chemical_formula_weight 715.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.9091(7) _cell_length_b 10.9326(7) _cell_length_c 24.2850(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.880(4) _cell_angle_gamma 90.00 _cell_volume 3692.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10258 _cell_measurement_theta_min 1.68 _cell_measurement_theta_max 26.04 _exptl_crystal_description rod _exptl_crystal_colour orange _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528 _exptl_absorpt_coefficient_mu 0.412 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.871 _exptl_absorpt_correction_T_max 0.903 _exptl_absorpt_process_details 'MULscanABS in PLATON; Spek, 2003' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_measurement_method 'phi + omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24062 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0991 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 25.64 _reflns_number_total 6975 _reflns_number_gt 3960 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area V1.35 (Stoe & Cie, 2006)' _computing_cell_refinement 'X-Area V1.35' _computing_data_reduction 'X-RED32 V1.31 (Stoe & Cie, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^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_extinction_coef ? _refine_ls_number_reflns 6975 _refine_ls_number_parameters 429 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1045 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1242 _refine_ls_wR_factor_gt 0.1125 _refine_ls_goodness_of_fit_ref 0.874 _refine_ls_restrained_S_all 0.874 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 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 0.75187(4) 0.74515(5) -0.05825(2) 1.000 0.0239(1) . . O1 O Uani 0.62138(16) 0.7896(2) -0.06103(9) 1.000 0.0284(8) . . O2 O Uani 0.88193(17) 0.7007(2) -0.05590(9) 1.000 0.0284(8) . . O3 O Uani 0.8885(2) 0.4885(3) 0.11476(10) 1.000 0.0459(10) . . O4 O Uani 0.5899(2) 0.9677(3) 0.11589(10) 1.000 0.0481(10) . . N1 N Uani 0.7720(2) 0.8840(3) -0.00141(12) 1.000 0.0322(10) . . N2 N Uani 0.7254(2) 0.5930(3) -0.01188(11) 1.000 0.0281(9) . . N3 N Uani 0.7197(2) 0.6373(2) -0.13000(11) 1.000 0.0266(9) . . N4 N Uani 0.7909(2) 0.8766(2) -0.11939(11) 1.000 0.0282(9) . . C1 C Uani 0.7043(3) 0.9211(3) 0.03050(14) 1.000 0.0348(11) . . C2 C Uani 0.6075(3) 0.8758(3) 0.02927(15) 1.000 0.0320(12) . . C3 C Uani 0.5678(3) 0.8169(3) -0.01731(14) 1.000 0.0298(11) . . C4 C Uani 0.4693(3) 0.7920(3) -0.01948(16) 1.000 0.0348(11) . . C5 C Uani 0.4124(3) 0.8239(3) 0.02416(16) 1.000 0.0376(12) . . C6 C Uani 0.4491(3) 0.8826(3) 0.07064(15) 1.000 0.0366(14) . . C7 C Uani 0.5451(3) 0.9088(3) 0.07302(14) 1.000 0.0350(12) . . C8 C Uani 0.5317(3) 1.0353(4) 0.15346(15) 1.000 0.0449(16) . . C9 C Uani 0.5973(3) 1.1064(4) 0.19080(16) 1.000 0.0484(16) . . C10 C Uani 0.5429(3) 1.1936(4) 0.22858(15) 1.000 0.0427(14) . . C11 C Uani 0.6061(3) 1.2540(4) 0.27182(16) 1.000 0.0487(14) . . C12 C Uani 0.5531(3) 1.3447(4) 0.30788(17) 1.000 0.0517(16) . . C13 C Uani 0.6176(4) 1.4012(5) 0.3519(2) 1.000 0.077(2) . . C14 C Uani 0.7877(3) 0.5503(3) 0.02300(13) 1.000 0.0311(11) . . C15 C Uani 0.8826(3) 0.5979(3) 0.03164(14) 1.000 0.0295(11) . . C16 C Uani 0.9280(3) 0.6673(3) -0.00954(14) 1.000 0.0300(11) . . C17 C Uani 1.0257(3) 0.6973(3) -0.00329(17) 1.000 0.0384(13) . . C18 C Uani 1.0746(3) 0.6626(3) 0.04408(17) 1.000 0.0411(13) . . C19 C Uani 1.0322(3) 0.5944(3) 0.08497(16) 1.000 0.0392(14) . . C20 C Uani 0.9374(3) 0.5603(3) 0.07845(15) 1.000 0.0364(12) . . C21 C Uani 0.9459(3) 0.4235(4) 0.15572(15) 1.000 0.0468(16) . . C22 C Uani 0.8810(3) 0.3429(5) 0.18798(17) 1.000 0.0544(16) . . C23 C Uani 0.9366(3) 0.2686(4) 0.23116(16) 1.000 0.0514(14) . . C24 C Uani 0.8758(3) 0.2065(5) 0.27320(17) 1.000 0.0590(18) . . C25 C Uani 0.9301(3) 0.1320(5) 0.31571(17) 1.000 0.0551(17) . . C26 C Uani 0.8693(4) 0.0763(6) 0.3591(2) 1.000 0.091(3) . . C27 C Uani 0.8608(3) 0.9550(4) -0.00250(15) 1.000 0.0381(12) . . C28 C Uani 0.8696(3) 1.0261(3) -0.05618(16) 1.000 0.0381(12) . . C29 C Uani 0.8785(3) 0.9492(3) -0.10774(15) 1.000 0.0354(12) . . C30 C Uani 0.7969(3) 0.8112(3) -0.17238(13) 1.000 0.0327(11) . . C31 C Uani 0.7131(3) 0.7237(3) -0.17701(13) 1.000 0.0316(11) . . C32 C Uani 0.6339(3) 0.5567(3) -0.12790(14) 1.000 0.0299(11) . . C33 C Uani 0.6405(3) 0.4652(3) -0.08066(14) 1.000 0.0344(11) . . C34 C Uani 0.6383(3) 0.5204(3) -0.02333(14) 1.000 0.0317(12) . . O5 O Uani 0.2651(3) 0.2865(3) 0.36309(14) 1.000 0.0736(8) . . O6 O Uani 0.1948(3) 0.4225(3) 0.31297(13) 1.000 0.0736(8) . . O7 O Uani 0.1814(3) 0.2307(3) 0.29507(13) 1.000 0.0736(8) . . N5 N Uani 0.2160(3) 0.3119(3) 0.32184(12) 1.000 0.0408(11) . . O8W O Uani 0.1656(2) 0.5276(3) 0.20354(11) 1.000 0.0468(10) . . H1 H Uiso 0.71990 0.98290 0.05670 1.000 0.0520 calc R H3N H Uiso 0.77260 0.58730 -0.13600 1.000 0.0320 calc R H4 H Uiso 0.44160 0.75310 -0.05090 1.000 0.0410 calc R H4N H Uiso 0.74010 0.93160 -0.12260 1.000 0.0340 calc R H5 H Uiso 0.34570 0.80510 0.02240 1.000 0.0450 calc R H6 H Uiso 0.40840 0.90410 0.10010 1.000 0.0440 calc R H8A H Uiso 0.49180 0.97870 0.17520 1.000 0.0540 calc R H8B H Uiso 0.48850 1.09150 0.13290 1.000 0.0540 calc R H9A H Uiso 0.64260 1.15420 0.16830 1.000 0.0580 calc R H9B H Uiso 0.63560 1.04870 0.21370 1.000 0.0580 calc R H10A H Uiso 0.51180 1.25790 0.20580 1.000 0.0510 calc R H10B H Uiso 0.49150 1.14740 0.24720 1.000 0.0510 calc R H11A H Uiso 0.65920 1.29720 0.25330 1.000 0.0580 calc R H11B H Uiso 0.63510 1.18990 0.29560 1.000 0.0580 calc R H12A H Uiso 0.52590 1.41050 0.28440 1.000 0.0620 calc R H12B H Uiso 0.49900 1.30230 0.32580 1.000 0.0620 calc R H13A H Uiso 0.64110 1.33720 0.37700 1.000 0.1150 calc R H13B H Uiso 0.58110 1.46190 0.37270 1.000 0.1150 calc R H13C H Uiso 0.67240 1.44120 0.33450 1.000 0.1150 calc R H14 H Uiso 0.76910 0.48210 0.04460 1.000 0.0460 calc R H17 H Uiso 1.05780 0.74110 -0.03140 1.000 0.0580 calc R H18 H Uiso 1.13990 0.68650 0.04870 1.000 0.0620 calc R H19 H Uiso 1.06780 0.57150 0.11700 1.000 0.0590 calc R H21A H Uiso 0.97870 0.48250 0.18060 1.000 0.0570 calc R H21B H Uiso 0.99560 0.37360 0.13740 1.000 0.0570 calc R H22A H Uiso 0.84680 0.28640 0.16260 1.000 0.0650 calc R H22B H Uiso 0.83230 0.39380 0.20650 1.000 0.0650 calc R H23A H Uiso 0.97490 0.20560 0.21200 1.000 0.0620 calc R H23B H Uiso 0.98240 0.32370 0.25050 1.000 0.0620 calc R H24A H Uiso 0.82970 0.15210 0.25380 1.000 0.0710 calc R H24B H Uiso 0.83810 0.26960 0.29250 1.000 0.0710 calc R H25A H Uiso 0.96490 0.06570 0.29660 1.000 0.0660 calc R H25B H Uiso 0.97880 0.18510 0.33380 1.000 0.0660 calc R H26A H Uiso 0.83390 0.14090 0.37810 1.000 0.1370 calc R H26B H Uiso 0.91030 0.03260 0.38570 1.000 0.1370 calc R H26C H Uiso 0.82360 0.01900 0.34200 1.000 0.1370 calc R H27A H Uiso 0.91640 0.89910 0.00180 1.000 0.0570 calc R H27B H Uiso 0.86200 1.01280 0.02890 1.000 0.0570 calc R H28A H Uiso 0.81240 1.07940 -0.06050 1.000 0.0460 calc R H28B H Uiso 0.92670 1.07990 -0.05320 1.000 0.0460 calc R H29A H Uiso 0.89110 1.00340 -0.13950 1.000 0.0530 calc R H29B H Uiso 0.93400 0.89320 -0.10340 1.000 0.0530 calc R H30A H Uiso 0.85820 0.76540 -0.17410 1.000 0.0490 calc R H30B H Uiso 0.79470 0.87030 -0.20320 1.000 0.0490 calc R H31A H Uiso 0.65170 0.76940 -0.17590 1.000 0.0380 calc R H31B H Uiso 0.71550 0.67840 -0.21230 1.000 0.0380 calc R H32A H Uiso 0.62730 0.51170 -0.16310 1.000 0.0450 calc R H32B H Uiso 0.57570 0.60760 -0.12350 1.000 0.0450 calc R H33A H Uiso 0.58650 0.40670 -0.08450 1.000 0.0520 calc R H33B H Uiso 0.70100 0.41820 -0.08420 1.000 0.0520 calc R H34A H Uiso 0.58090 0.57340 -0.02010 1.000 0.0480 calc R H34B H Uiso 0.63340 0.45420 0.00430 1.000 0.0480 calc R H8WA H Uiso 0.176(3) 0.498(3) 0.2356(11) 1.000 0.0700 . . H8WB H Uiso 0.197(3) 0.594(3) 0.1965(16) 1.000 0.0700 . . 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 0.0240(3) 0.0202(2) 0.0272(2) -0.0006(2) -0.0041(2) 0.0004(2) O1 0.0244(13) 0.0293(13) 0.0314(13) -0.0026(10) -0.0016(10) 0.0025(10) O2 0.0258(14) 0.0261(12) 0.0331(13) 0.0002(10) -0.0047(10) 0.0032(10) O3 0.0394(17) 0.0675(19) 0.0306(14) 0.0076(13) -0.0101(12) 0.0126(15) O4 0.0404(18) 0.071(2) 0.0327(15) -0.0101(14) -0.0019(12) 0.0151(15) N1 0.0290(18) 0.0349(17) 0.0324(17) -0.0003(13) -0.0059(14) 0.0040(14) N2 0.0273(17) 0.0327(16) 0.0243(15) -0.0011(12) -0.0031(13) 0.0005(14) N3 0.0237(17) 0.0264(15) 0.0295(15) 0.0002(12) -0.0040(12) 0.0025(13) N4 0.0270(17) 0.0273(15) 0.0303(16) 0.0011(12) -0.0030(13) 0.0015(13) C1 0.038(2) 0.039(2) 0.0273(19) -0.0018(16) -0.0060(17) 0.0106(19) C2 0.027(2) 0.033(2) 0.036(2) 0.0043(16) -0.0008(16) 0.0096(17) C3 0.035(2) 0.0195(17) 0.035(2) 0.0062(15) -0.0005(16) 0.0041(16) C4 0.029(2) 0.0263(18) 0.049(2) -0.0004(16) 0.0008(17) -0.0005(16) C5 0.030(2) 0.028(2) 0.055(2) 0.0065(18) 0.0064(18) 0.0002(17) C6 0.039(3) 0.033(2) 0.038(2) 0.0084(17) 0.0096(18) 0.0064(18) C7 0.039(2) 0.035(2) 0.031(2) 0.0050(16) -0.0008(17) 0.0104(18) C8 0.044(3) 0.061(3) 0.030(2) -0.0031(19) 0.0066(18) 0.012(2) C9 0.038(3) 0.071(3) 0.036(2) -0.006(2) -0.0007(18) 0.010(2) C10 0.030(2) 0.061(3) 0.037(2) -0.0017(19) -0.0002(17) 0.008(2) C11 0.037(2) 0.066(3) 0.043(2) -0.012(2) -0.0026(17) 0.007(2) C12 0.046(3) 0.066(3) 0.043(2) -0.009(2) -0.002(2) 0.006(2) C13 0.064(4) 0.100(4) 0.067(3) -0.035(3) -0.006(3) 0.011(3) C14 0.033(2) 0.036(2) 0.0241(18) -0.0003(15) -0.0019(15) 0.0057(17) C15 0.030(2) 0.0294(19) 0.0288(19) -0.0078(15) -0.0095(15) 0.0058(16) C16 0.030(2) 0.0216(18) 0.038(2) -0.0087(15) -0.0072(16) 0.0052(15) C17 0.034(2) 0.0239(17) 0.057(3) -0.0037(17) -0.0126(19) 0.0021(17) C18 0.035(2) 0.0217(18) 0.066(3) -0.0094(19) -0.021(2) 0.0057(17) C19 0.042(3) 0.032(2) 0.043(2) -0.0119(18) -0.0218(19) 0.0115(18) C20 0.040(2) 0.036(2) 0.033(2) -0.0046(17) -0.0096(17) 0.0077(18) C21 0.047(3) 0.061(3) 0.032(2) 0.0042(19) -0.0144(19) 0.014(2) C22 0.045(3) 0.081(3) 0.037(2) 0.008(2) -0.007(2) 0.010(2) C23 0.044(2) 0.071(3) 0.039(2) 0.010(2) -0.0032(18) 0.012(2) C24 0.041(3) 0.092(4) 0.044(2) 0.013(2) -0.003(2) 0.012(2) C25 0.040(3) 0.076(3) 0.049(3) 0.017(2) -0.004(2) 0.007(2) C26 0.056(4) 0.144(6) 0.074(4) 0.056(4) 0.002(3) -0.006(4) C27 0.030(2) 0.040(2) 0.044(2) -0.0156(18) -0.0076(17) 0.0022(18) C28 0.029(2) 0.029(2) 0.056(2) -0.0052(18) -0.0078(18) -0.0014(17) C29 0.031(2) 0.031(2) 0.044(2) 0.0089(17) -0.0049(17) -0.0066(17) C30 0.032(2) 0.041(2) 0.0251(18) 0.0049(16) 0.0007(15) -0.0013(18) C31 0.036(2) 0.033(2) 0.0257(17) 0.0032(14) -0.0062(15) 0.0005(16) C32 0.030(2) 0.0303(19) 0.0292(18) -0.0026(15) -0.0076(15) -0.0009(16) C33 0.033(2) 0.0300(19) 0.040(2) 0.0007(16) -0.0084(17) -0.0039(17) C34 0.029(2) 0.033(2) 0.033(2) 0.0076(16) -0.0038(16) -0.0040(17) O5 0.1064(18) 0.0509(12) 0.0628(12) 0.0035(9) -0.0229(11) -0.0132(11) O6 0.1064(18) 0.0509(12) 0.0628(12) 0.0035(9) -0.0229(11) -0.0132(11) O7 0.1064(18) 0.0509(12) 0.0628(12) 0.0035(9) -0.0229(11) -0.0132(11) N5 0.054(2) 0.0439(19) 0.0243(16) -0.0015(14) -0.0016(15) -0.0210(17) O8W 0.051(2) 0.0491(18) 0.0399(16) 0.0008(13) -0.0083(14) 0.0045(15) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 1.879(2) . . yes Mn1 O2 1.873(2) . . yes Mn1 N1 2.068(3) . . yes Mn1 N2 2.045(3) . . yes Mn1 N3 2.145(3) . . yes Mn1 N4 2.142(3) . . yes O1 C3 1.340(4) . . yes O2 C16 1.338(4) . . yes O3 C20 1.369(5) . . yes O3 C21 1.452(5) . . yes O4 C7 1.366(4) . . yes O4 C8 1.434(5) . . yes O5 N5 1.235(5) . . yes O6 N5 1.262(5) . . yes O7 N5 1.197(5) . . yes O8W H8WB 0.87(4) . . no O8W H8WA 0.85(3) . . no N1 C1 1.294(5) . . yes N1 C27 1.459(5) . . yes N2 C34 1.471(5) . . yes N2 C14 1.290(5) . . yes N3 C32 1.485(5) . . yes N3 C31 1.484(4) . . yes N4 C29 1.478(5) . . yes N4 C30 1.476(4) . . yes N3 H3N 0.9300 . . no N4 H4N 0.9300 . . no C1 C2 1.435(6) . . no C2 C7 1.429(5) . . no C2 C3 1.407(5) . . no C3 C4 1.397(6) . . no C4 C5 1.377(6) . . no C5 C6 1.389(5) . . no C6 C7 1.366(6) . . no C8 C9 1.495(6) . . no C9 C10 1.531(6) . . no C10 C11 1.511(6) . . no C11 C12 1.521(6) . . no C12 C13 1.517(7) . . no C14 C15 1.431(6) . . no C15 C16 1.412(5) . . no C15 C20 1.420(5) . . no C16 C17 1.404(6) . . no C17 C18 1.381(6) . . no C18 C19 1.381(5) . . no C19 C20 1.377(6) . . no C21 C22 1.492(6) . . no C22 C23 1.527(6) . . no C23 C24 1.498(6) . . no C24 C25 1.509(6) . . no C25 C26 1.491(7) . . no C27 C28 1.524(5) . . no C28 C29 1.515(5) . . no C30 C31 1.511(5) . . no C32 C33 1.524(5) . . no C33 C34 1.518(5) . . no C1 H1 0.9500 . . no C4 H4 0.9500 . . no C5 H5 0.9500 . . no C6 H6 0.9500 . . no C8 H8A 0.9900 . . no C8 H8B 0.9900 . . no C9 H9A 0.9900 . . no C9 H9B 0.9900 . . no C10 H10A 0.9900 . . no C10 H10B 0.9900 . . no C11 H11B 0.9900 . . no C11 H11A 0.9900 . . no C12 H12B 0.9900 . . no C12 H12A 0.9900 . . no C13 H13A 0.9800 . . no C13 H13C 0.9800 . . no C13 H13B 0.9800 . . no C14 H14 0.9500 . . no C17 H17 0.9500 . . no C18 H18 0.9500 . . no C19 H19 0.9500 . . no C21 H21B 0.9900 . . no C21 H21A 0.9900 . . no C22 H22A 0.9900 . . no C22 H22B 0.9900 . . no C23 H23B 0.9900 . . no C23 H23A 0.9900 . . no C24 H24A 0.9900 . . no C24 H24B 0.9900 . . no C25 H25A 0.9900 . . no C25 H25B 0.9900 . . no C26 H26C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C27 H27A 0.9900 . . no C27 H27B 0.9900 . . no C28 H28A 0.9900 . . no C28 H28B 0.9900 . . no C29 H29B 0.9900 . . no C29 H29A 0.9900 . . no C30 H30B 0.9900 . . no C30 H30A 0.9900 . . no C31 H31A 0.9900 . . no C31 H31B 0.9900 . . no C32 H32A 0.9900 . . no C32 H32B 0.9900 . . no C33 H33B 0.9900 . . no C33 H33A 0.9900 . . no C34 H34B 0.9900 . . no C34 H34A 0.9900 . . 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 O2 179.68(10) . . . yes O1 Mn1 N1 87.42(10) . . . yes O1 Mn1 N2 92.76(11) . . . yes O1 Mn1 N3 85.62(10) . . . yes O1 Mn1 N4 93.24(10) . . . yes O2 Mn1 N1 92.83(11) . . . yes O2 Mn1 N2 87.37(11) . . . yes O2 Mn1 N3 94.10(10) . . . yes O2 Mn1 N4 86.58(10) . . . yes N1 Mn1 N2 104.66(12) . . . yes N1 Mn1 N3 165.93(11) . . . yes N1 Mn1 N4 86.39(11) . . . yes N2 Mn1 N3 87.89(10) . . . yes N2 Mn1 N4 167.65(11) . . . yes N3 Mn1 N4 81.82(9) . . . yes Mn1 O1 C3 125.3(2) . . . yes Mn1 O2 C16 123.1(2) . . . yes C20 O3 C21 116.7(3) . . . yes C7 O4 C8 118.2(3) . . . yes H8WA O8W H8WB 115(4) . . . no Mn1 N1 C27 119.0(2) . . . yes C1 N1 C27 117.9(3) . . . yes Mn1 N1 C1 122.5(2) . . . yes Mn1 N2 C34 119.3(2) . . . yes C14 N2 C34 118.2(3) . . . yes Mn1 N2 C14 122.1(2) . . . yes Mn1 N3 C31 106.54(17) . . . yes C31 N3 C32 111.4(3) . . . yes Mn1 N3 C32 117.1(2) . . . yes Mn1 N4 C29 116.4(2) . . . yes C29 N4 C30 111.7(3) . . . yes Mn1 N4 C30 107.32(18) . . . yes Mn1 N3 H3N 107.00 . . . no C32 N3 H3N 107.00 . . . no C31 N3 H3N 107.00 . . . no C29 N4 H4N 107.00 . . . no C30 N4 H4N 107.00 . . . no Mn1 N4 H4N 107.00 . . . no O6 N5 O7 121.8(4) . . . yes O5 N5 O7 119.1(3) . . . yes O5 N5 O6 118.6(3) . . . yes N1 C1 C2 124.8(3) . . . yes C3 C2 C7 118.6(4) . . . no C1 C2 C3 122.1(3) . . . no C1 C2 C7 118.6(3) . . . no C2 C3 C4 119.5(3) . . . no O1 C3 C4 118.9(3) . . . yes O1 C3 C2 121.5(4) . . . yes C3 C4 C5 119.8(3) . . . no C4 C5 C6 122.3(4) . . . no C5 C6 C7 118.6(4) . . . no O4 C7 C2 114.2(3) . . . yes O4 C7 C6 124.4(3) . . . yes C2 C7 C6 121.4(3) . . . no O4 C8 C9 108.0(3) . . . yes C8 C9 C10 112.6(3) . . . no C9 C10 C11 113.6(3) . . . no C10 C11 C12 113.8(3) . . . no C11 C12 C13 112.6(4) . . . no N2 C14 C15 125.0(3) . . . yes C14 C15 C20 119.7(3) . . . no C16 C15 C20 118.8(4) . . . no C14 C15 C16 120.9(3) . . . no O2 C16 C15 121.9(4) . . . yes O2 C16 C17 118.5(3) . . . yes C15 C16 C17 119.5(3) . . . no C16 C17 C18 119.3(4) . . . no C17 C18 C19 122.5(4) . . . no C18 C19 C20 118.8(4) . . . no O3 C20 C15 114.6(3) . . . yes O3 C20 C19 124.4(3) . . . yes C15 C20 C19 121.0(3) . . . no O3 C21 C22 108.5(3) . . . yes C21 C22 C23 111.8(3) . . . no C22 C23 C24 115.1(4) . . . no C23 C24 C25 115.4(4) . . . no C24 C25 C26 114.9(4) . . . no N1 C27 C28 111.5(3) . . . yes C27 C28 C29 115.6(3) . . . no N4 C29 C28 112.3(3) . . . yes N4 C30 C31 108.5(3) . . . yes N3 C31 C30 107.9(3) . . . yes N3 C32 C33 112.1(3) . . . yes C32 C33 C34 115.3(3) . . . no N2 C34 C33 111.1(3) . . . yes N1 C1 H1 118.00 . . . no C2 C1 H1 118.00 . . . no C3 C4 H4 120.00 . . . no C5 C4 H4 120.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C7 C6 H6 121.00 . . . no C5 C6 H6 121.00 . . . no O4 C8 H8A 110.00 . . . no H8A C8 H8B 108.00 . . . no O4 C8 H8B 110.00 . . . no C9 C8 H8A 110.00 . . . no C9 C8 H8B 110.00 . . . no C8 C9 H9B 109.00 . . . no C10 C9 H9A 109.00 . . . no C10 C9 H9B 109.00 . . . no C8 C9 H9A 109.00 . . . no H9A C9 H9B 108.00 . . . no H10A C10 H10B 108.00 . . . no C9 C10 H10B 109.00 . . . no C11 C10 H10B 109.00 . . . no C9 C10 H10A 109.00 . . . no C11 C10 H10A 109.00 . . . no C10 C11 H11A 109.00 . . . no H11A C11 H11B 108.00 . . . no C12 C11 H11B 109.00 . . . no C10 C11 H11B 109.00 . . . no C12 C11 H11A 109.00 . . . no C11 C12 H12B 109.00 . . . no C13 C12 H12A 109.00 . . . no C13 C12 H12B 109.00 . . . no H12A C12 H12B 108.00 . . . no C11 C12 H12A 109.00 . . . no H13A C13 H13C 109.00 . . . no H13B C13 H13C 109.00 . . . no C12 C13 H13C 109.00 . . . no C12 C13 H13A 110.00 . . . no C12 C13 H13B 109.00 . . . no H13A C13 H13B 109.00 . . . no N2 C14 H14 117.00 . . . no C15 C14 H14 118.00 . . . no C18 C17 H17 120.00 . . . no C16 C17 H17 120.00 . . . no C19 C18 H18 119.00 . . . no C17 C18 H18 119.00 . . . no C20 C19 H19 121.00 . . . no C18 C19 H19 121.00 . . . no O3 C21 H21A 110.00 . . . no O3 C21 H21B 110.00 . . . no C22 C21 H21A 110.00 . . . no C22 C21 H21B 110.00 . . . no H21A C21 H21B 108.00 . . . no C21 C22 H22B 109.00 . . . no C23 C22 H22A 109.00 . . . no C21 C22 H22A 109.00 . . . no H22A C22 H22B 108.00 . . . no C23 C22 H22B 109.00 . . . no C24 C23 H23B 109.00 . . . no H23A C23 H23B 107.00 . . . no C24 C23 H23A 109.00 . . . no C22 C23 H23A 109.00 . . . no C22 C23 H23B 109.00 . . . no C23 C24 H24B 108.00 . . . no C25 C24 H24A 108.00 . . . no C23 C24 H24A 108.00 . . . no C25 C24 H24B 108.00 . . . no H24A C24 H24B 108.00 . . . no H25A C25 H25B 108.00 . . . no C26 C25 H25A 109.00 . . . no C26 C25 H25B 109.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 110.00 . . . no C25 C26 H26B 110.00 . . . no C25 C26 H26C 109.00 . . . no C25 C26 H26A 109.00 . . . no H26A C26 H26B 109.00 . . . no N1 C27 H27A 109.00 . . . no N1 C27 H27B 109.00 . . . no C28 C27 H27A 109.00 . . . no C28 C27 H27B 109.00 . . . no H27A C27 H27B 108.00 . . . no C27 C28 H28B 108.00 . . . no C29 C28 H28A 108.00 . . . no C29 C28 H28B 108.00 . . . no C27 C28 H28A 108.00 . . . no H28A C28 H28B 107.00 . . . no C28 C29 H29B 109.00 . . . no H29A C29 H29B 108.00 . . . no N4 C29 H29A 109.00 . . . no N4 C29 H29B 109.00 . . . no C28 C29 H29A 109.00 . . . no N4 C30 H30B 110.00 . . . no C31 C30 H30A 110.00 . . . no N4 C30 H30A 110.00 . . . no C31 C30 H30B 110.00 . . . no H30A C30 H30B 108.00 . . . no H31A C31 H31B 108.00 . . . no C30 C31 H31A 110.00 . . . no C30 C31 H31B 110.00 . . . no N3 C31 H31A 110.00 . . . no N3 C31 H31B 110.00 . . . no H32A C32 H32B 108.00 . . . no N3 C32 H32A 109.00 . . . no N3 C32 H32B 109.00 . . . no C33 C32 H32A 109.00 . . . no C33 C32 H32B 109.00 . . . no C32 C33 H33B 108.00 . . . no C34 C33 H33A 108.00 . . . no C32 C33 H33A 108.00 . . . no C34 C33 H33B 108.00 . . . no H33A C33 H33B 108.00 . . . no H34A C34 H34B 108.00 . . . no C33 C34 H34A 109.00 . . . no C33 C34 H34B 109.00 . . . no N2 C34 H34A 109.00 . . . no N2 C34 H34B 109.00 . . . 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 N1 Mn1 O1 C3 -43.1(3) . . . . no N2 Mn1 O1 C3 61.4(3) . . . . no N3 Mn1 O1 C3 149.1(3) . . . . no N4 Mn1 O1 C3 -129.4(2) . . . . no N1 Mn1 O2 C16 57.7(2) . . . . no N2 Mn1 O2 C16 -46.8(2) . . . . no N3 Mn1 O2 C16 -134.5(2) . . . . no N4 Mn1 O2 C16 143.9(2) . . . . no O1 Mn1 N1 C1 27.6(3) . . . . no O1 Mn1 N1 C27 -143.3(3) . . . . no O2 Mn1 N1 C1 -152.6(3) . . . . no O2 Mn1 N1 C27 36.5(3) . . . . no N2 Mn1 N1 C1 -64.6(3) . . . . no N2 Mn1 N1 C27 124.5(3) . . . . no N4 Mn1 N1 C1 121.0(3) . . . . no N4 Mn1 N1 C27 -49.9(3) . . . . no O1 Mn1 N2 C14 -149.7(3) . . . . no O1 Mn1 N2 C34 38.4(2) . . . . no O2 Mn1 N2 C14 30.6(3) . . . . no O2 Mn1 N2 C34 -141.3(2) . . . . no N1 Mn1 N2 C14 -61.6(3) . . . . no N1 Mn1 N2 C34 126.4(2) . . . . no N3 Mn1 N2 C14 124.8(3) . . . . no N3 Mn1 N2 C34 -47.1(2) . . . . no O1 Mn1 N3 C31 76.8(2) . . . . no O1 Mn1 N3 C32 -48.6(2) . . . . no O2 Mn1 N3 C31 -103.1(2) . . . . no O2 Mn1 N3 C32 131.5(2) . . . . no N2 Mn1 N3 C31 169.7(2) . . . . no N2 Mn1 N3 C32 44.3(2) . . . . no N4 Mn1 N3 C31 -17.2(2) . . . . no N4 Mn1 N3 C32 -142.5(2) . . . . no O1 Mn1 N4 C29 135.3(2) . . . . no O1 Mn1 N4 C30 -98.7(2) . . . . no O2 Mn1 N4 C29 -44.9(2) . . . . no O2 Mn1 N4 C30 81.0(2) . . . . no N1 Mn1 N4 C29 48.1(2) . . . . no N1 Mn1 N4 C30 174.1(2) . . . . no N3 Mn1 N4 C29 -139.6(2) . . . . no N3 Mn1 N4 C30 -13.6(2) . . . . no Mn1 O1 C3 C2 33.6(4) . . . . no Mn1 O1 C3 C4 -149.8(3) . . . . no Mn1 O2 C16 C15 36.6(4) . . . . no Mn1 O2 C16 C17 -146.6(3) . . . . no C21 O3 C20 C15 165.4(3) . . . . no C21 O3 C20 C19 -14.0(5) . . . . no C20 O3 C21 C22 -175.3(3) . . . . no C8 O4 C7 C2 162.1(3) . . . . no C8 O4 C7 C6 -17.7(5) . . . . no C7 O4 C8 C9 -171.3(3) . . . . no Mn1 N1 C1 C2 -2.7(5) . . . . no C27 N1 C1 C2 168.3(3) . . . . no Mn1 N1 C27 C28 63.6(4) . . . . no C1 N1 C27 C28 -107.7(4) . . . . no Mn1 N2 C14 C15 -3.4(5) . . . . no C34 N2 C14 C15 168.6(3) . . . . no Mn1 N2 C34 C33 63.4(3) . . . . no C14 N2 C34 C33 -108.9(3) . . . . no Mn1 N3 C31 C30 44.8(3) . . . . no C32 N3 C31 C30 173.6(3) . . . . no Mn1 N3 C32 C33 -58.4(3) . . . . no C31 N3 C32 C33 178.6(3) . . . . no Mn1 N4 C29 C28 -61.6(3) . . . . no C30 N4 C29 C28 174.6(3) . . . . no Mn1 N4 C30 C31 42.1(3) . . . . no C29 N4 C30 C31 170.8(3) . . . . no N1 C1 C2 C3 -21.3(5) . . . . no N1 C1 C2 C7 169.0(3) . . . . no C1 C2 C3 O1 6.5(5) . . . . no C1 C2 C3 C4 -170.0(3) . . . . no C7 C2 C3 O1 176.3(3) . . . . no C7 C2 C3 C4 -0.2(5) . . . . no C1 C2 C7 O4 -8.6(5) . . . . no C1 C2 C7 C6 171.1(3) . . . . no C3 C2 C7 O4 -178.7(3) . . . . no C3 C2 C7 C6 1.0(5) . . . . no O1 C3 C4 C5 -177.4(3) . . . . no C2 C3 C4 C5 -0.8(5) . . . . no C3 C4 C5 C6 1.1(5) . . . . no C4 C5 C6 C7 -0.3(5) . . . . no C5 C6 C7 O4 179.0(3) . . . . no C5 C6 C7 C2 -0.8(5) . . . . no O4 C8 C9 C10 173.5(3) . . . . no C8 C9 C10 C11 172.3(3) . . . . no C9 C10 C11 C12 177.6(3) . . . . no C10 C11 C12 C13 178.4(4) . . . . no N2 C14 C15 C16 -22.3(5) . . . . no N2 C14 C15 C20 167.1(3) . . . . no C14 C15 C16 O2 6.1(5) . . . . no C14 C15 C16 C17 -170.6(3) . . . . no C20 C15 C16 O2 176.7(3) . . . . no C20 C15 C16 C17 0.0(5) . . . . no C14 C15 C20 O3 -6.2(5) . . . . no C14 C15 C20 C19 173.2(3) . . . . no C16 C15 C20 O3 -177.0(3) . . . . no C16 C15 C20 C19 2.5(5) . . . . no O2 C16 C17 C18 -179.4(3) . . . . no C15 C16 C17 C18 -2.6(5) . . . . no C16 C17 C18 C19 2.9(5) . . . . no C17 C18 C19 C20 -0.4(5) . . . . no C18 C19 C20 O3 177.1(3) . . . . no C18 C19 C20 C15 -2.3(5) . . . . no O3 C21 C22 C23 178.5(3) . . . . no C21 C22 C23 C24 167.3(4) . . . . no C22 C23 C24 C25 179.5(4) . . . . no C23 C24 C25 C26 176.8(4) . . . . no N1 C27 C28 C29 -64.7(5) . . . . no C27 C28 C29 N4 65.1(4) . . . . no N4 C30 C31 N3 -59.6(3) . . . . no N3 C32 C33 C34 66.2(4) . . . . no C32 C33 C34 N2 -67.3(4) . . . . 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 O1 N1 2.731(4) . . no O1 N2 2.843(4) . . no O1 N3 2.742(3) . . no O1 N4 2.928(3) . . no O1 C1 2.874(4) . . no O1 C31 3.192(4) . . no O1 C32 3.026(4) . . no O1 C34 3.090(4) . . no O2 N3 2.947(4) . . no O2 N4 2.760(3) . . no O2 C14 2.858(4) . . no O2 C27 3.084(5) . . no O2 C29 2.994(4) . . no O2 N1 2.858(4) . . no O2 N2 2.709(4) . . no O2 C30 3.280(4) . . no O5 C28 3.173(5) . 4_465 no O5 C29 3.362(5) . 4_465 no O6 N4 3.040(4) . 4_465 no O6 O8W 2.918(4) . . no O6 C30 3.256(5) . 4_465 no O7 O8W 3.075(5) . 2_545 no O7 C31 3.279(5) . 3_665 no O7 C30 3.034(4) . 3_665 no O8W O7 3.075(5) . 2_555 no O8W O6 2.918(4) . . no O8W C31 3.293(5) . 3_665 no O8W N3 3.012(4) . 3_665 no O1 H31A 2.8400 . . no O1 H4N 2.7300 . . no O1 H8B 2.6400 . 3_675 no O1 H34A 2.6300 . . no O1 H32B 2.5800 . . no O2 H29B 2.5100 . . no O2 H27A 2.6200 . . no O2 H3N 2.7500 . . no O2 H21B 2.7500 . 3_765 no O3 H14 2.3600 . . no O4 H1 2.3300 . . no O5 H28A 2.4500 . 4_465 no O5 H18 2.7300 . 2_645 no O5 H33B 2.7300 . 4_455 no O5 H6 2.8900 . 2_545 no O5 H8WB 2.61(4) . 2_545 no O5 H29A 2.8900 . 4_465 no O6 H8A 2.6900 . 2_545 no O6 H4N 2.3100 . 4_465 no O6 H6 2.5800 . 2_545 no O6 H8WA 2.07(3) . . no O6 H30B 2.6900 . 4_465 no O7 H30B 2.5200 . 3_665 no O7 H31B 2.6800 . 3_665 no O7 H8WB 2.26(4) . 2_545 no O8W H21A 2.7000 . 1_455 no O8W H10B 2.8300 . 2_545 no O8W H19 2.5300 . 1_455 no O8W H3N 2.2500 . 3_665 no O8W H31B 2.8000 . 3_665 no N1 C29 3.080(5) . . no N1 C16 3.221(5) . . no N1 O1 2.731(4) . . no N1 N4 2.882(4) . . no N1 C3 2.953(5) . . no N1 O2 2.858(4) . . no N1 N2 3.256(5) . . no N2 O2 2.709(4) . . no N2 O1 2.843(4) . . no N2 C32 3.099(4) . . no N2 N1 3.256(5) . . no N2 C3 3.287(5) . . no N2 C16 2.932(5) . . no N2 N3 2.909(4) . . no N3 O1 2.742(3) . . no N3 N4 2.808(3) . . no N3 O8W 3.012(4) . 3_665 no N3 C34 3.117(4) . . no N3 C30 2.421(4) . . no N3 N2 2.909(4) . . no N3 O2 2.947(4) . . no N4 O2 2.760(3) . . no N4 O6 3.040(4) . 4_564 no N4 O1 2.928(3) . . no N4 N1 2.882(4) . . no N4 N3 2.808(3) . . no N4 C31 2.424(4) . . no N4 C27 3.107(5) . . no N5 H6 2.7800 . 2_545 no N5 H8WB 2.71(4) . 2_545 no N5 H31B 2.8400 . 3_665 no C1 C5 3.479(5) . 3_675 no C2 C5 3.539(5) . 3_675 no C3 C34 3.390(5) . . no C3 C6 3.538(5) . 3_675 no C4 C7 3.525(5) . 3_675 no C5 C33 3.528(5) . 3_665 no C5 C2 3.539(5) . 3_675 no C5 C1 3.479(5) . 3_675 no C6 C3 3.538(5) . 3_675 no C7 C4 3.525(5) . 3_675 no C14 C18 3.440(5) . 3_765 no C15 C17 3.542(5) . 3_765 no C15 C18 3.447(5) . 3_765 no C16 C27 3.287(6) . . no C16 C20 3.549(5) . 3_765 no C16 C19 3.447(5) . 3_765 no C17 C15 3.542(5) . 3_765 no C17 C20 3.399(5) . 3_765 no C18 C28 3.502(5) . 3_775 no C18 C14 3.440(5) . 3_765 no C18 C15 3.447(5) . 3_765 no C19 C16 3.447(5) . 3_765 no C20 C17 3.399(5) . 3_765 no C20 C16 3.549(5) . 3_765 no C27 C16 3.287(6) . . no C28 C18 3.502(5) . 3_775 no C28 O5 3.173(5) . 4_564 no C29 O5 3.362(5) . 4_564 no C30 O7 3.034(4) . 3_665 no C30 O6 3.256(5) . 4_564 no C31 O8W 3.293(5) . 3_665 no C31 O7 3.279(5) . 3_665 no C33 C5 3.528(5) . 3_665 no C34 C3 3.390(5) . . no C3 H34A 2.6700 . . no C3 H8B 3.0700 . 3_675 no C4 H8B 3.1000 . 3_675 no C4 H34B 3.0700 . 3_665 no C4 H34A 2.8500 . . no C5 H33A 2.9200 . 3_665 no C6 H8A 2.8000 . . no C6 H8B 2.7900 . . no C8 H6 2.5700 . . no C10 H31A 3.0000 . 3_675 no C12 H29A 3.0900 . 4_475 no C16 H27A 2.5500 . . no C17 H28B 2.8700 . 3_775 no C17 H27A 2.6800 . . no C18 H28B 2.8200 . 3_775 no C19 H21A 2.7400 . . no C19 H21B 2.7800 . . no C21 H19 2.5300 . . no C29 H13B 3.0300 . 4_574 no H1 H27B 2.1200 . . no H1 O4 2.3300 . . no H8WA H31B 2.5200 . 3_665 no H8WA O6 2.07(3) . . no H8WB N5 2.71(3) . 2_555 no H8WB H3N 2.5100 . 3_665 no H8WB O7 2.26(4) . 2_555 no H8WB O5 2.61(4) . 2_555 no H3N H8WB 2.5100 . 3_665 no H3N O8W 2.2500 . 3_665 no H3N H30A 2.4700 . . no H3N H33B 2.4600 . . no H4N H28A 2.4200 . . no H4N H31A 2.5100 . . no H4N O6 2.3100 . 4_564 no H6 C8 2.5700 . . no H6 H8A 2.3000 . . no H6 H8B 2.4600 . . no H6 O5 2.8900 . 2_555 no H6 O6 2.5800 . 2_555 no H6 N5 2.7800 . 2_555 no H8A H23B 2.5000 . 2_655 no H8A C6 2.8000 . . no H8A H6 2.3000 . . no H8A H10B 2.5400 . . no H8A O6 2.6900 . 2_555 no H8B C6 2.7900 . . no H8B H6 2.4600 . . no H8B H10A 2.5600 . . no H8B O1 2.6400 . 3_675 no H8B C3 3.0700 . 3_675 no H8B C4 3.1000 . 3_675 no H9A H11A 2.6000 . . no H9B H11B 2.5200 . . no H10A H12A 2.5400 . . no H10A H31A 2.4000 . 3_675 no H10A H8B 2.5600 . . no H10B H21A 2.5400 . 2_655 no H10B O8W 2.8300 . 2_555 no H10B H8A 2.5400 . . no H10B H12B 2.5500 . . no H11A H9A 2.6000 . . no H11A H13C 2.5300 . . no H11B H9B 2.5200 . . no H11B H13A 2.5500 . . no H12A H10A 2.5400 . . no H12B H10B 2.5500 . . no H13A H11B 2.5500 . . no H13B H27B 2.5700 . 2_655 no H13B C29 3.0300 . 4_475 no H13C H11A 2.5300 . . no H14 O3 2.3600 . . no H14 H34B 2.1300 . . no H18 O5 2.7300 . 2_655 no H19 O8W 2.5300 . 1_655 no H19 C21 2.5300 . . no H19 H21B 2.4400 . . no H19 H21A 2.2200 . . no H21A O8W 2.7000 . 1_655 no H21A H23B 2.4300 . . no H21A H10B 2.5400 . 2_645 no H21A C19 2.7400 . . no H21A H19 2.2200 . . no H21B C19 2.7800 . . no H21B O2 2.7500 . 3_765 no H21B H19 2.4400 . . no H21B H23A 2.6000 . . no H22B H24B 2.4900 . . no H23A H25A 2.5700 . . no H23A H21B 2.6000 . . no H23A H30A 2.5300 . 3_765 no H23B H8A 2.5000 . 2_645 no H23B H21A 2.4300 . . no H23B H25B 2.5300 . . no H24A H26C 2.5900 . . no H24B H26A 2.5100 . . no H24B H22B 2.4900 . . no H25A H32A 2.5900 . 4_555 no H25A H23A 2.5700 . . no H25B H23B 2.5300 . . no H26A H24B 2.5100 . . no H26C H24A 2.5900 . . no H27A O2 2.6200 . . no H27A C16 2.5500 . . no H27A C17 2.6800 . . no H27A H29B 2.5700 . . no H27A H28B 2.5100 . 3_775 no H27B H1 2.1200 . . no H27B H13B 2.5700 . 2_645 no H28A H4N 2.4200 . . no H28A O5 2.4500 . 4_564 no H28B C18 2.8200 . 3_775 no H28B H27A 2.5100 . 3_775 no H28B C17 2.8700 . 3_775 no H29A H30B 2.5000 . . no H29A C12 3.0900 . 4_574 no H29A O5 2.8900 . 4_564 no H29B O2 2.5100 . . no H29B H27A 2.5700 . . no H29B H30A 2.4400 . . no H30A H3N 2.4700 . . no H30A H29B 2.4400 . . no H30A H23A 2.5300 . 3_765 no H30B O6 2.6900 . 4_564 no H30B H29A 2.5000 . . no H30B O7 2.5200 . 3_665 no H31A H32B 2.4300 . . no H31A C10 3.0000 . 3_675 no H31A H10A 2.4000 . 3_675 no H31A H4N 2.5100 . . no H31A O1 2.8400 . . no H31B H32A 2.5100 . . no H31B N5 2.8400 . 3_665 no H31B O7 2.6800 . 3_665 no H31B O8W 2.8000 . 3_665 no H31B H8WA 2.5200 . 3_665 no H32A H25A 2.5900 . 4_454 no H32A H31B 2.5100 . . no H32B O1 2.5800 . . no H32B H34A 2.5400 . . no H32B H31A 2.4300 . . no H33A C5 2.9200 . 3_665 no H33B O5 2.7300 . 4_554 no H33B H3N 2.4600 . . no H34A C3 2.6700 . . no H34A C4 2.8500 . . no H34A O1 2.6300 . . no H34A H32B 2.5400 . . no H34B C4 3.0700 . 3_665 no H34B H14 2.1300 . . 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) # O8W H8WA O6 0.85(3) 2.07(3) 2.918(4) 177(4) . yes O8W H8WB O7 0.87(4) 2.26(4) 3.075(5) 156(3) 2_555 yes N3 H3N O8W 0.9300 2.2500 3.012(4) 139.00 3_665 yes N4 H4N O6 0.9300 2.3100 3.040(4) 134.00 4_564 yes C1 H1 O4 0.9500 2.3300 2.682(5) 101.00 . yes C6 H6 O6 0.9500 2.5800 3.516(5) 169.00 2_555 yes C14 H14 O3 0.9500 2.3600 2.700(4) 100.00 . yes C19 H19 O8W 0.9500 2.5300 3.479(5) 176.00 1_655 yes C28 H28A O5 0.9900 2.4500 3.173(5) 130.00 4_564 yes C29 H29B O2 0.9900 2.5100 2.994(4) 110.00 . yes C30 H30B O7 0.9900 2.5200 3.034(4) 112.00 3_665 yes C32 H32B O1 0.9900 2.5800 3.026(4) 108.00 . yes _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.64 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.231 _refine_diff_density_min -1.040 _refine_diff_density_rms 0.057 ###################################### end