# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Prof Don Darensbourg' _publ_contact_author_email DJDARENS@MAIL.CHEM.TAMU.EDU _publ_section_title ; X-ray Crystal Structures of Five-Coordinate (Salen)MnN3 Derivatives and Their Binding Abilities Towards Epoxides. Chemistry Relevant to the Epoxide/CO2 Copolymerization Process. ; loop_ _publ_author_name 'Don Darensbourg ' 'Eric B. Frantz' # Attachment 'ddef90b.cif' data_ddef90b _database_code_depnum_ccdc_archive 'CCDC 684754' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H52 Mn N5 O2' _chemical_formula_weight 641.77 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' 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.772(3) _cell_length_b 11.5307(19) _cell_length_c 18.530(3) _cell_angle_alpha 90.00 _cell_angle_beta 112.178(3) _cell_angle_gamma 90.00 _cell_volume 3516.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 6252 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 26.41 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 0.413 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8523 _exptl_absorpt_correction_T_max 0.9677 _exptl_absorpt_process_details sadabs _chemical_absolute_configuration rm _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Bruker Smart CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% <1 _diffrn_reflns_number 40279 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_sigmaI/netI 0.0909 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 27.58 _reflns_number_total 16068 _reflns_number_gt 11457 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 1999)' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0465P)^2^+0.0000P] 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 -0.046(15) _refine_ls_number_reflns 16068 _refine_ls_number_parameters 817 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1098 _refine_ls_wR_factor_gt 0.0954 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.83352(3) 0.61765(4) 0.03273(3) 0.01212(13) Uani 1 1 d . . . Mn2 Mn 0.82828(3) 0.15431(4) 0.52867(3) 0.01275(14) Uani 1 1 d . . . O1 O 0.74490(13) 0.6460(2) 0.06191(12) 0.0173(6) Uani 1 1 d . . . O2 O 0.76385(13) 0.5664(2) -0.06543(13) 0.0144(6) Uani 1 1 d . . . O3 O 0.76533(14) 0.2140(2) 0.43012(13) 0.0157(6) Uani 1 1 d . . . O4 O 0.73660(13) 0.1249(2) 0.55291(13) 0.0178(6) Uani 1 1 d . . . N1 N 0.90588(16) 0.7021(3) 0.12542(16) 0.0145(7) Uani 1 1 d . . . N2 N 0.91161(15) 0.6772(3) -0.01141(16) 0.0120(6) Uani 1 1 d . . . N3 N 0.88094(19) 0.4577(3) 0.08080(19) 0.0241(8) Uani 1 1 d . . . N4 N 0.94579(19) 0.4217(3) 0.11938(18) 0.0212(8) Uani 1 1 d . . . N5 N 1.0094(2) 0.3831(3) 0.1570(2) 0.0332(9) Uani 1 1 d . . . N6 N 0.91697(15) 0.1205(3) 0.49129(16) 0.0151(7) Uani 1 1 d . . . N7 N 0.89330(16) 0.0475(3) 0.61322(17) 0.0159(7) Uani 1 1 d . . . N8 N 0.87342(19) 0.3071(3) 0.59068(19) 0.0249(8) Uani 1 1 d . . . N9 N 0.93791(19) 0.3501(3) 0.61941(17) 0.0183(7) Uani 1 1 d . . . N10 N 1.0005(2) 0.3947(3) 0.6490(2) 0.0328(9) Uani 1 1 d . . . C1 C 0.8872(2) 0.7399(3) 0.1823(2) 0.0143(8) Uani 1 1 d . . . H1 H 0.9288 0.7786 0.2236 0.017 Uiso 1 1 calc R . . C2 C 0.8101(2) 0.7290(3) 0.1889(2) 0.0137(8) Uani 1 1 d . . . C3 C 0.7408(2) 0.6857(3) 0.1277(2) 0.0133(8) Uani 1 1 d . . . C4 C 0.6642(2) 0.6870(3) 0.1356(2) 0.0150(8) Uani 1 1 d . . . C5 C 0.6631(2) 0.7265(3) 0.2052(2) 0.0174(8) Uani 1 1 d . . . H5 H 0.6124 0.7247 0.2114 0.021 Uiso 1 1 calc R . . C6 C 0.7307(2) 0.7696(3) 0.2683(2) 0.0164(8) Uani 1 1 d . . . C7 C 0.8033(2) 0.7716(3) 0.2582(2) 0.0135(8) Uani 1 1 d . . . H7 H 0.8500 0.8021 0.2985 0.016 Uiso 1 1 calc R . . C8 C 0.9010(2) 0.6747(3) -0.0853(2) 0.0153(8) Uani 1 1 d . . . H8 H 0.9420 0.7096 -0.0992 0.018 Uiso 1 1 calc R . . C9 C 0.83361(19) 0.6244(3) -0.14691(19) 0.0150(8) Uani 1 1 d . . . C10 C 0.7680(2) 0.5704(3) -0.1354(2) 0.0130(8) Uani 1 1 d . . . C11 C 0.7034(2) 0.5242(3) -0.2013(2) 0.0119(8) Uani 1 1 d . . . C12 C 0.7063(2) 0.5431(3) -0.2736(2) 0.0156(8) Uani 1 1 d . . . H12 H 0.6626 0.5140 -0.3176 0.019 Uiso 1 1 calc R . . C13 C 0.7690(2) 0.6021(3) -0.28729(19) 0.0151(8) Uani 1 1 d . . . C14 C 0.8330(2) 0.6389(3) -0.22313(19) 0.0159(8) Uani 1 1 d . . . H14 H 0.8781 0.6749 -0.2297 0.019 Uiso 1 1 calc R . . C15 C 0.98921(18) 0.7132(3) 0.12546(17) 0.0164(7) Uani 1 1 d . . . H15 H 1.0145 0.6343 0.1351 0.020 Uiso 1 1 d R . . C16 C 0.97825(17) 0.7485(3) 0.04285(17) 0.0155(7) Uani 1 1 d . . . H16 H 0.9599 0.8312 0.0356 0.019 Uiso 1 1 d R . . C17 C 1.0591(2) 0.7425(4) 0.0327(2) 0.0216(10) Uani 1 1 d . . . H17A H 1.0517 0.7644 -0.0212 0.026 Uiso 1 1 calc R . . H17B H 1.0808 0.6625 0.0424 0.026 Uiso 1 1 calc R . . C18 C 1.1187(2) 0.8264(3) 0.09083(19) 0.0247(8) Uani 1 1 d . . . H18A H 1.1723 0.8209 0.0862 0.030 Uiso 1 1 calc R . . H18B H 1.0987 0.9069 0.0779 0.030 Uiso 1 1 calc R . . C19 C 1.12857(19) 0.7995(3) 0.1744(2) 0.0218(8) Uani 1 1 d . . . H19A H 1.1638 0.8592 0.2095 0.026 Uiso 1 1 calc R . . H19B H 1.1560 0.7236 0.1897 0.026 Uiso 1 1 calc R . . C20 C 1.0476(2) 0.7961(4) 0.1852(2) 0.0192(9) Uani 1 1 d . . . H20A H 1.0238 0.8748 0.1783 0.023 Uiso 1 1 calc R . . H20B H 1.0564 0.7695 0.2386 0.023 Uiso 1 1 calc R . . C21 C 0.5867(2) 0.6485(4) 0.0681(2) 0.0217(9) Uani 1 1 d . . . C22 C 0.5940(2) 0.5247(4) 0.0430(2) 0.0287(11) Uani 1 1 d . . . H22A H 0.6054 0.4725 0.0875 0.043 Uiso 1 1 calc R . . H22B H 0.6384 0.5202 0.0239 0.043 Uiso 1 1 calc R . . H22C H 0.5430 0.5018 0.0013 0.043 Uiso 1 1 calc R . . C23 C 0.5120(2) 0.6560(6) 0.0907(2) 0.0478(15) Uani 1 1 d . . . H23A H 0.4638 0.6294 0.0470 0.072 Uiso 1 1 calc R . . H23B H 0.5041 0.7366 0.1033 0.072 Uiso 1 1 calc R . . H23C H 0.5206 0.6069 0.1363 0.072 Uiso 1 1 calc R . . C24 C 0.5714(2) 0.7325(4) -0.0014(2) 0.0319(11) Uani 1 1 d . . . H24A H 0.6173 0.7289 -0.0184 0.048 Uiso 1 1 calc R . . H24B H 0.5657 0.8118 0.0148 0.048 Uiso 1 1 calc R . . H24C H 0.5214 0.7099 -0.0446 0.048 Uiso 1 1 calc R . . C25 C 0.7196(2) 0.8149(3) 0.3410(2) 0.0159(8) Uani 1 1 d . . . C26 C 0.8011(2) 0.8439(4) 0.4070(2) 0.0224(9) Uani 1 1 d . . . H26A H 0.8298 0.9025 0.3888 0.034 Uiso 1 1 calc R . . H26B H 0.8344 0.7736 0.4221 0.034 Uiso 1 1 calc R . . H26C H 0.7911 0.8740 0.4520 0.034 Uiso 1 1 calc R . . C27 C 0.6689(2) 0.9249(4) 0.3195(2) 0.0256(10) Uani 1 1 d . . . H27A H 0.6971 0.9831 0.3004 0.038 Uiso 1 1 calc R . . H27B H 0.6609 0.9551 0.3655 0.038 Uiso 1 1 calc R . . H27C H 0.6160 0.9075 0.2786 0.038 Uiso 1 1 calc R . . C28 C 0.6753(2) 0.7244(4) 0.3718(2) 0.0268(9) Uani 1 1 d . . . H28A H 0.6661 0.7563 0.4168 0.040 Uiso 1 1 calc R . . H28B H 0.7087 0.6542 0.3875 0.040 Uiso 1 1 calc R . . H28C H 0.6230 0.7050 0.3306 0.040 Uiso 1 1 calc R . . C29 C 0.6319(2) 0.4598(3) -0.1910(2) 0.0152(8) Uani 1 1 d . . . C30 C 0.6615(2) 0.3596(3) -0.1327(2) 0.0239(9) Uani 1 1 d . . . H30A H 0.6149 0.3234 -0.1255 0.036 Uiso 1 1 calc R . . H30B H 0.6993 0.3894 -0.0826 0.036 Uiso 1 1 calc R . . H30C H 0.6892 0.3019 -0.1527 0.036 Uiso 1 1 calc R . . C31 C 0.5830(2) 0.5471(4) -0.1629(2) 0.0192(9) Uani 1 1 d . . . H31A H 0.5371 0.5072 -0.1566 0.029 Uiso 1 1 calc R . . H31B H 0.5625 0.6093 -0.2015 0.029 Uiso 1 1 calc R . . H31C H 0.6182 0.5802 -0.1129 0.029 Uiso 1 1 calc R . . C32 C 0.5736(2) 0.4077(3) -0.26877(19) 0.0256(10) Uani 1 1 d . . . H32A H 0.6041 0.3561 -0.2900 0.038 Uiso 1 1 calc R . . H32B H 0.5490 0.4704 -0.3059 0.038 Uiso 1 1 calc R . . H32C H 0.5309 0.3635 -0.2598 0.038 Uiso 1 1 calc R . . C33 C 0.7594(2) 0.6334(3) -0.3715(2) 0.0192(8) Uani 1 1 d . . . C34 C 0.7251(2) 0.5311(4) -0.4275(2) 0.0272(10) Uani 1 1 d . . . H34A H 0.6703 0.5128 -0.4302 0.041 Uiso 1 1 calc R . . H34B H 0.7603 0.4633 -0.4085 0.041 Uiso 1 1 calc R . . H34C H 0.7229 0.5521 -0.4795 0.041 Uiso 1 1 calc R . . C35 C 0.7009(3) 0.7366(4) -0.3969(2) 0.0282(10) Uani 1 1 d . . . H35A H 0.7229 0.8015 -0.3608 0.042 Uiso 1 1 calc R . . H35B H 0.6479 0.7141 -0.3964 0.042 Uiso 1 1 calc R . . H35C H 0.6945 0.7604 -0.4497 0.042 Uiso 1 1 calc R . . C36 C 0.8412(2) 0.6684(4) -0.3751(2) 0.0334(11) Uani 1 1 d . . . H36A H 0.8337 0.6861 -0.4291 0.050 Uiso 1 1 calc R . . H36B H 0.8799 0.6043 -0.3559 0.050 Uiso 1 1 calc R . . H36C H 0.8622 0.7371 -0.3425 0.050 Uiso 1 1 calc R . . C37 C 0.9080(2) 0.1127(3) 0.4193(2) 0.0159(8) Uani 1 1 d . . . H37 H 0.9530 0.0835 0.4090 0.019 Uiso 1 1 calc R . . C38 C 0.8376(2) 0.1434(3) 0.35317(18) 0.0130(8) Uani 1 1 d . . . C39 C 0.7691(2) 0.1972(3) 0.3611(2) 0.0136(8) Uani 1 1 d . . . C40 C 0.7035(2) 0.2324(3) 0.2921(2) 0.0176(9) Uani 1 1 d . . . C41 C 0.7093(2) 0.2067(3) 0.2213(2) 0.0190(9) Uani 1 1 d . . . H41 H 0.6651 0.2293 0.1754 0.023 Uiso 1 1 calc R . . C42 C 0.7749(2) 0.1501(3) 0.2114(2) 0.0179(8) Uani 1 1 d . . . C43 C 0.8392(2) 0.1200(4) 0.27870(19) 0.0169(8) Uani 1 1 d . . . H43 H 0.8853 0.0829 0.2750 0.020 Uiso 1 1 calc R . . C44 C 0.8739(2) 0.0178(3) 0.6717(2) 0.0197(9) Uani 1 1 d . . . H44 H 0.9138 -0.0230 0.7132 0.024 Uiso 1 1 calc R . . C45 C 0.7982(2) 0.0405(3) 0.6797(2) 0.0149(8) Uani 1 1 d . . . C46 C 0.7308(2) 0.0888(3) 0.6180(2) 0.0138(8) Uani 1 1 d . . . C47 C 0.6541(2) 0.0913(3) 0.6264(2) 0.0152(8) Uani 1 1 d . . . C48 C 0.6513(2) 0.0499(3) 0.6961(2) 0.0172(8) Uani 1 1 d . . . H48 H 0.6003 0.0513 0.7016 0.021 Uiso 1 1 calc R . . C49 C 0.7180(2) 0.0062(3) 0.75862(19) 0.0148(8) Uani 1 1 d . . . C50 C 0.7904(2) 0.0006(3) 0.7484(2) 0.0161(8) Uani 1 1 d . . . H50 H 0.8365 -0.0311 0.7888 0.019 Uiso 1 1 calc R . . C51 C 0.99279(17) 0.0876(3) 0.55687(17) 0.0157(7) Uani 1 1 d . . . H51 H 1.0145 0.1584 0.5892 0.019 Uiso 1 1 d R . . C52 C 0.96793(18) 0.0017(3) 0.60598(18) 0.0170(7) Uani 1 1 d . . . H52 H 0.9532 -0.0725 0.5759 0.020 Uiso 1 1 d R . . C53 C 1.0393(2) -0.0242(4) 0.6816(2) 0.0242(10) Uani 1 1 d . . . H53A H 1.0230 -0.0814 0.7128 0.029 Uiso 1 1 calc R . . H53B H 1.0567 0.0477 0.7128 0.029 Uiso 1 1 calc R . . C54 C 1.1098(2) -0.0728(3) 0.6619(2) 0.0303(10) Uani 1 1 d . . . H54A H 1.1574 -0.0857 0.7108 0.036 Uiso 1 1 calc R . . H54B H 1.0936 -0.1486 0.6355 0.036 Uiso 1 1 calc R . . C55 C 1.13384(19) 0.0084(3) 0.60946(19) 0.0248(8) Uani 1 1 d . . . H55A H 1.1767 -0.0286 0.5954 0.030 Uiso 1 1 calc R . . H55B H 1.1564 0.0809 0.6381 0.030 Uiso 1 1 calc R . . C56 C 1.0604(2) 0.0375(4) 0.5347(2) 0.0219(10) Uani 1 1 d . . . H56A H 1.0765 0.0945 0.5032 0.026 Uiso 1 1 calc R . . H56B H 1.0410 -0.0335 0.5031 0.026 Uiso 1 1 calc R . . C57 C 0.6284(2) 0.2938(3) 0.2969(2) 0.0175(9) Uani 1 1 d . . . C58 C 0.6537(2) 0.4065(3) 0.3428(2) 0.0248(9) Uani 1 1 d . . . H58A H 0.6060 0.4432 0.3475 0.037 Uiso 1 1 calc R . . H58B H 0.6775 0.4590 0.3157 0.037 Uiso 1 1 calc R . . H58C H 0.6940 0.3896 0.3950 0.037 Uiso 1 1 calc R . . C59 C 0.5666(2) 0.3242(4) 0.2159(2) 0.0269(10) Uani 1 1 d . . . H59A H 0.5199 0.3635 0.2208 0.040 Uiso 1 1 calc R . . H59B H 0.5483 0.2529 0.1854 0.040 Uiso 1 1 calc R . . H59C H 0.5920 0.3755 0.1894 0.040 Uiso 1 1 calc R . . C60 C 0.5866(2) 0.2149(4) 0.3363(2) 0.0207(9) Uani 1 1 d . . . H60A H 0.6234 0.2003 0.3902 0.031 Uiso 1 1 calc R . . H60B H 0.5726 0.1412 0.3080 0.031 Uiso 1 1 calc R . . H60C H 0.5370 0.2524 0.3360 0.031 Uiso 1 1 calc R . . C61 C 0.7703(2) 0.1174(4) 0.1299(2) 0.0245(9) Uani 1 1 d . . . C62 C 0.7441(3) 0.2227(4) 0.0753(2) 0.0306(10) Uani 1 1 d . . . H62A H 0.6900 0.2482 0.0711 0.046 Uiso 1 1 calc R . . H62B H 0.7425 0.2011 0.0235 0.046 Uiso 1 1 calc R . . H62C H 0.7831 0.2859 0.0963 0.046 Uiso 1 1 calc R . . C63 C 0.8522(3) 0.0727(4) 0.1312(2) 0.0394(12) Uani 1 1 d . . . H63A H 0.8943 0.1313 0.1549 0.059 Uiso 1 1 calc R . . H63B H 0.8480 0.0571 0.0778 0.059 Uiso 1 1 calc R . . H63C H 0.8668 0.0010 0.1618 0.059 Uiso 1 1 calc R . . C64 C 0.7065(3) 0.0205(4) 0.0986(2) 0.0327(11) Uani 1 1 d . . . H64A H 0.7227 -0.0466 0.1336 0.049 Uiso 1 1 calc R . . H64B H 0.7026 -0.0023 0.0464 0.049 Uiso 1 1 calc R . . H64C H 0.6536 0.0489 0.0961 0.049 Uiso 1 1 calc R . . C65 C 0.5769(2) 0.1312(4) 0.5584(2) 0.0192(9) Uani 1 1 d . . . C66 C 0.5872(2) 0.2568(4) 0.5360(2) 0.0231(10) Uani 1 1 d . . . H66A H 0.6344 0.2617 0.5209 0.035 Uiso 1 1 calc R . . H66B H 0.5955 0.3078 0.5806 0.035 Uiso 1 1 calc R . . H66C H 0.5383 0.2809 0.4921 0.035 Uiso 1 1 calc R . . C67 C 0.5608(2) 0.0480(4) 0.4898(2) 0.0208(9) Uani 1 1 d . . . H67A H 0.5537 -0.0308 0.5059 0.031 Uiso 1 1 calc R . . H67B H 0.6069 0.0497 0.4731 0.031 Uiso 1 1 calc R . . H67C H 0.5114 0.0720 0.4464 0.031 Uiso 1 1 calc R . . C68 C 0.5026(2) 0.1292(4) 0.5815(2) 0.0304(10) Uani 1 1 d . . . H68A H 0.4554 0.1608 0.5388 0.046 Uiso 1 1 calc R . . H68B H 0.5137 0.1765 0.6284 0.046 Uiso 1 1 calc R . . H68C H 0.4913 0.0492 0.5921 0.046 Uiso 1 1 calc R . . C69 C 0.7051(2) -0.0471(3) 0.8296(2) 0.0178(8) Uani 1 1 d . . . C70 C 0.6500(2) 0.0289(4) 0.8564(2) 0.0287(10) Uani 1 1 d . . . H70A H 0.6409 -0.0092 0.8997 0.043 Uiso 1 1 calc R . . H70B H 0.5978 0.0403 0.8131 0.043 Uiso 1 1 calc R . . H70C H 0.6760 0.1043 0.8738 0.043 Uiso 1 1 calc R . . C71 C 0.6649(2) -0.1658(3) 0.8047(2) 0.0220(9) Uani 1 1 d . . . H71A H 0.7002 -0.2153 0.7880 0.033 Uiso 1 1 calc R . . H71B H 0.6125 -0.1560 0.7613 0.033 Uiso 1 1 calc R . . H71C H 0.6563 -0.2022 0.8487 0.033 Uiso 1 1 calc R . . C72 C 0.7850(2) -0.0631(4) 0.8987(2) 0.0255(10) Uani 1 1 d . . . H72A H 0.8122 0.0121 0.9135 0.038 Uiso 1 1 calc R . . H72B H 0.8200 -0.1163 0.8844 0.038 Uiso 1 1 calc R . . H72C H 0.7742 -0.0953 0.9428 0.038 Uiso 1 1 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 0.0104(3) 0.0161(3) 0.0104(3) -0.0010(2) 0.0046(2) -0.0016(2) Mn2 0.0097(3) 0.0165(3) 0.0125(3) 0.0006(2) 0.0047(2) 0.0010(2) O1 0.0134(11) 0.0278(16) 0.0106(12) -0.0051(11) 0.0046(9) -0.0033(12) O2 0.0115(12) 0.0211(14) 0.0122(13) -0.0005(11) 0.0063(10) -0.0028(10) O3 0.0142(12) 0.0223(15) 0.0092(12) 0.0004(11) 0.0027(10) 0.0018(11) O4 0.0131(11) 0.0246(16) 0.0180(13) 0.0028(12) 0.0084(10) -0.0019(12) N1 0.0102(14) 0.0218(16) 0.0121(14) -0.0001(12) 0.0050(11) -0.0020(12) N2 0.0116(13) 0.0128(16) 0.0105(14) -0.0021(11) 0.0029(11) -0.0004(11) N3 0.0184(16) 0.0204(18) 0.0283(18) 0.0058(14) 0.0027(14) 0.0012(14) N4 0.0216(17) 0.023(2) 0.0194(17) -0.0037(15) 0.0076(14) -0.0028(15) N5 0.0212(18) 0.035(2) 0.034(2) -0.0075(17) -0.0004(16) 0.0105(16) N6 0.0103(13) 0.0181(16) 0.0152(14) -0.0013(13) 0.0030(11) -0.0013(12) N7 0.0095(14) 0.0181(16) 0.0197(16) -0.0005(12) 0.0050(12) -0.0005(12) N8 0.0173(16) 0.0220(19) 0.0304(19) -0.0110(15) 0.0033(14) -0.0001(14) N9 0.0245(18) 0.0157(18) 0.0123(16) 0.0050(14) 0.0042(14) 0.0057(15) N10 0.0216(18) 0.041(2) 0.028(2) 0.0095(17) 0.0014(16) -0.0056(17) C1 0.0114(16) 0.019(2) 0.0109(17) -0.0010(14) 0.0024(13) -0.0043(14) C2 0.0105(16) 0.014(2) 0.0140(18) 0.0036(15) 0.0022(14) 0.0008(14) C3 0.0147(17) 0.014(2) 0.0122(17) -0.0001(15) 0.0061(14) 0.0008(14) C4 0.0136(17) 0.017(2) 0.0135(17) 0.0011(15) 0.0042(14) -0.0024(14) C5 0.0168(18) 0.022(2) 0.0162(18) 0.0022(16) 0.0090(15) 0.0027(16) C6 0.0192(18) 0.012(2) 0.0175(19) 0.0028(15) 0.0066(15) 0.0001(15) C7 0.0164(17) 0.015(2) 0.0080(16) -0.0012(14) 0.0032(14) 0.0015(14) C8 0.0154(17) 0.015(2) 0.0178(19) 0.0052(15) 0.0094(14) 0.0017(14) C9 0.0115(16) 0.016(2) 0.0165(18) 0.0022(17) 0.0044(14) 0.0058(16) C10 0.0162(18) 0.012(2) 0.0116(18) -0.0010(15) 0.0062(15) 0.0035(15) C11 0.0122(17) 0.0097(18) 0.0119(17) -0.0013(14) 0.0025(14) 0.0018(14) C12 0.0158(17) 0.017(2) 0.0136(18) -0.0056(14) 0.0051(14) -0.0015(14) C13 0.0176(17) 0.016(2) 0.0140(17) -0.0003(14) 0.0083(14) 0.0015(14) C14 0.0173(17) 0.014(2) 0.0179(18) 0.0000(15) 0.0080(14) -0.0005(15) C15 0.0111(15) 0.026(2) 0.0122(16) 0.0010(14) 0.0041(13) -0.0030(14) C16 0.0138(16) 0.0129(17) 0.0173(17) 0.0000(13) 0.0030(13) -0.0013(13) C17 0.0172(19) 0.033(3) 0.016(2) 0.0001(18) 0.0074(16) -0.0066(18) C18 0.0162(18) 0.033(2) 0.023(2) 0.0010(16) 0.0051(15) -0.0089(16) C19 0.0139(17) 0.028(2) 0.0211(19) -0.0015(16) 0.0044(15) -0.0054(15) C20 0.0163(19) 0.023(2) 0.017(2) -0.0069(17) 0.0045(16) -0.0030(16) C21 0.0132(17) 0.040(3) 0.0136(17) -0.0052(18) 0.0069(14) -0.0017(18) C22 0.032(2) 0.039(3) 0.017(2) -0.0052(19) 0.0118(18) -0.020(2) C23 0.020(2) 0.100(4) 0.026(2) -0.020(3) 0.0106(17) -0.019(3) C24 0.026(2) 0.047(3) 0.016(2) -0.0037(19) 0.0003(17) 0.012(2) C25 0.0214(19) 0.0119(19) 0.0186(19) -0.0051(15) 0.0123(16) -0.0041(15) C26 0.027(2) 0.026(2) 0.0139(19) -0.0060(16) 0.0079(16) -0.0036(17) C27 0.022(2) 0.032(2) 0.024(2) -0.0069(18) 0.0111(17) -0.0059(18) C28 0.038(2) 0.030(2) 0.0185(19) -0.0056(17) 0.0169(17) -0.0095(18) C29 0.0138(17) 0.019(2) 0.0139(18) -0.0018(15) 0.0064(14) -0.0042(15) C30 0.022(2) 0.018(2) 0.032(2) 0.0060(16) 0.0104(17) -0.0035(15) C31 0.0131(18) 0.029(2) 0.017(2) -0.0015(17) 0.0074(16) -0.0027(17) C32 0.0241(19) 0.038(3) 0.0167(19) -0.0105(17) 0.0103(16) -0.0130(17) C33 0.0239(18) 0.021(2) 0.0138(17) -0.0004(15) 0.0087(14) -0.0014(16) C34 0.044(2) 0.026(2) 0.0133(19) -0.0068(16) 0.0126(17) -0.0022(19) C35 0.045(3) 0.026(2) 0.0098(19) 0.0010(17) 0.0063(18) 0.0022(19) C36 0.036(2) 0.055(3) 0.0141(18) 0.0010(19) 0.0150(16) -0.011(2) C37 0.0131(16) 0.0162(19) 0.0215(19) -0.0024(16) 0.0102(14) 0.0015(15) C38 0.0186(17) 0.010(2) 0.0111(17) 0.0006(15) 0.0066(14) -0.0013(16) C39 0.0142(18) 0.012(2) 0.0134(19) -0.0027(15) 0.0037(15) -0.0068(15) C40 0.0176(19) 0.016(2) 0.021(2) 0.0010(16) 0.0091(16) -0.0053(15) C41 0.0233(19) 0.0165(19) 0.0153(18) 0.0002(15) 0.0049(15) -0.0041(15) C42 0.0234(18) 0.0127(19) 0.0190(18) -0.0033(15) 0.0096(15) -0.0052(15) C43 0.0209(18) 0.016(2) 0.0183(18) -0.0036(16) 0.0124(15) 0.0005(16) C44 0.0203(18) 0.018(2) 0.0170(19) 0.0003(16) 0.0025(15) -0.0044(16) C45 0.0123(16) 0.017(2) 0.0163(18) 0.0006(15) 0.0066(14) -0.0014(15) C46 0.0149(17) 0.014(2) 0.0131(18) -0.0023(15) 0.0060(14) -0.0026(14) C47 0.0125(17) 0.016(2) 0.0159(18) -0.0010(15) 0.0040(14) -0.0011(14) C48 0.0132(17) 0.020(2) 0.0209(19) -0.0033(16) 0.0090(15) -0.0025(15) C49 0.0204(18) 0.017(2) 0.0095(17) 0.0015(15) 0.0090(14) -0.0021(15) C50 0.0138(17) 0.0144(19) 0.0165(18) 0.0027(15) 0.0016(14) 0.0024(15) C51 0.0094(15) 0.0207(19) 0.0156(16) -0.0028(13) 0.0031(13) 0.0008(13) C52 0.0148(16) 0.0190(19) 0.0163(17) -0.0019(14) 0.0047(13) 0.0048(14) C53 0.0139(19) 0.035(3) 0.024(2) 0.0036(19) 0.0071(16) 0.0056(18) C54 0.0185(19) 0.034(2) 0.037(2) 0.0079(19) 0.0087(17) 0.0103(17) C55 0.0164(17) 0.031(2) 0.027(2) -0.0050(17) 0.0082(15) 0.0097(16) C56 0.0153(19) 0.023(2) 0.028(2) -0.0051(18) 0.0090(17) -0.0001(17) C57 0.0144(18) 0.016(2) 0.0169(19) 0.0022(15) 0.0006(15) -0.0012(15) C58 0.0153(18) 0.020(2) 0.040(2) -0.0010(17) 0.0123(17) 0.0025(15) C59 0.0190(19) 0.036(2) 0.025(2) 0.0140(17) 0.0081(16) 0.0102(17) C60 0.0156(19) 0.026(2) 0.020(2) 0.0028(17) 0.0066(16) -0.0018(17) C61 0.034(2) 0.028(2) 0.0128(17) -0.0002(17) 0.0111(15) -0.0021(19) C62 0.045(2) 0.033(2) 0.017(2) -0.0008(17) 0.0158(18) -0.004(2) C63 0.047(3) 0.055(3) 0.022(2) -0.006(2) 0.020(2) 0.007(2) C64 0.050(3) 0.025(2) 0.022(2) -0.0008(19) 0.012(2) -0.003(2) C65 0.0124(16) 0.031(2) 0.0157(17) 0.0022(17) 0.0067(14) 0.0022(17) C66 0.025(2) 0.023(2) 0.020(2) 0.0014(17) 0.0069(17) 0.0081(18) C67 0.0165(18) 0.024(2) 0.021(2) 0.0000(16) 0.0058(16) -0.0065(16) C68 0.0144(17) 0.055(3) 0.0214(19) 0.009(2) 0.0070(15) 0.003(2) C69 0.0201(18) 0.017(2) 0.0161(19) -0.0009(15) 0.0069(15) -0.0002(15) C70 0.047(2) 0.023(2) 0.024(2) 0.0019(17) 0.0239(19) 0.0066(19) C71 0.032(2) 0.015(2) 0.023(2) 0.0013(16) 0.0156(17) -0.0038(17) C72 0.030(2) 0.034(2) 0.0147(19) 0.0035(17) 0.0099(16) -0.0038(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O2 1.868(2) . ? Mn1 O1 1.877(2) . ? Mn1 N1 1.971(3) . ? Mn1 N2 1.981(3) . ? Mn1 N3 2.083(3) . ? Mn2 O3 1.875(2) . ? Mn2 O4 1.877(2) . ? Mn2 N7 1.985(3) . ? Mn2 N6 1.985(3) . ? Mn2 N8 2.090(3) . ? O1 C3 1.331(4) . ? O2 C10 1.327(4) . ? O3 C39 1.320(4) . ? O4 C46 1.317(4) . ? N1 C1 1.295(4) . ? N1 C15 1.486(4) . ? N2 C8 1.310(4) . ? N2 C16 1.480(4) . ? N3 N4 1.179(4) . ? N4 N5 1.170(4) . ? N6 C37 1.286(4) . ? N6 C51 1.483(4) . ? N7 C44 1.302(5) . ? N7 C52 1.480(4) . ? N8 N9 1.176(4) . ? N9 N10 1.159(4) . ? C1 C2 1.427(5) . ? C1 H1 0.9500 . ? C2 C3 1.414(4) . ? C2 C7 1.422(5) . ? C3 C4 1.423(5) . ? C4 C5 1.375(5) . ? C4 C21 1.535(5) . ? C5 C6 1.413(5) . ? C5 H5 0.9500 . ? C6 C7 1.371(5) . ? C6 C25 1.526(5) . ? C7 H7 0.9500 . ? C8 C9 1.429(5) . ? C8 H8 0.9500 . ? C9 C10 1.407(5) . ? C9 C14 1.419(5) . ? C10 C11 1.427(4) . ? C11 C12 1.377(5) . ? C11 C29 1.544(5) . ? C12 C13 1.408(5) . ? C12 H12 0.9500 . ? C13 C14 1.367(4) . ? C13 C33 1.547(5) . ? C14 H14 0.9500 . ? C15 C16 1.524(4) . ? C15 C20 1.533(4) . ? C15 H15 1.0000 . ? C16 C17 1.519(5) . ? C16 H16 1.0000 . ? C17 C18 1.535(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.524(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.526(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.522(6) . ? C21 C23 1.538(5) . ? C21 C24 1.551(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.520(5) . ? C25 C26 1.539(5) . ? C25 C28 1.540(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.532(5) . ? C29 C31 1.542(5) . ? C29 C32 1.544(5) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C35 1.532(5) . ? C33 C36 1.534(5) . ? C33 C34 1.537(5) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.427(4) . ? C37 H37 0.9500 . ? C38 C43 1.417(5) . ? C38 C39 1.421(5) . ? C39 C40 1.427(5) . ? C40 C41 1.386(5) . ? C40 C57 1.543(5) . ? C41 C42 1.407(5) . ? C41 H41 0.9500 . ? C42 C43 1.380(4) . ? C42 C61 1.530(5) . ? C43 H43 0.9500 . ? C44 C45 1.432(5) . ? C44 H44 0.9500 . ? C45 C50 1.409(5) . ? C45 C46 1.421(5) . ? C46 C47 1.428(5) . ? C47 C48 1.394(5) . ? C47 C65 1.542(5) . ? C48 C49 1.402(5) . ? C48 H48 0.9500 . ? C49 C50 1.369(5) . ? C49 C69 1.545(5) . ? C50 H50 0.9500 . ? C51 C52 1.520(4) . ? C51 C56 1.522(5) . ? C51 H51 1.0000 . ? C52 C53 1.524(4) . ? C52 H52 1.0000 . ? C53 C54 1.537(5) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.522(5) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.539(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C60 1.523(5) . ? C57 C58 1.525(5) . ? C57 C59 1.529(5) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.535(5) . ? C61 C63 1.536(5) . ? C61 C64 1.541(5) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C67 1.531(5) . ? C65 C68 1.534(5) . ? C65 C66 1.536(6) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C72 1.523(5) . ? C69 C70 1.531(5) . ? C69 C71 1.533(5) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Mn1 O1 90.91(10) . . ? O2 Mn1 N1 168.34(12) . . ? O1 Mn1 N1 90.30(11) . . ? O2 Mn1 N2 91.02(11) . . ? O1 Mn1 N2 148.58(12) . . ? N1 Mn1 N2 81.96(11) . . ? O2 Mn1 N3 98.55(12) . . ? O1 Mn1 N3 106.21(13) . . ? N1 Mn1 N3 92.24(13) . . ? N2 Mn1 N3 104.48(13) . . ? O3 Mn2 O4 92.67(10) . . ? O3 Mn2 N7 162.12(12) . . ? O4 Mn2 N7 89.90(11) . . ? O3 Mn2 N6 89.59(11) . . ? O4 Mn2 N6 157.38(13) . . ? N7 Mn2 N6 81.44(12) . . ? O3 Mn2 N8 100.96(12) . . ? O4 Mn2 N8 102.04(13) . . ? N7 Mn2 N8 95.79(13) . . ? N6 Mn2 N8 99.61(13) . . ? C3 O1 Mn1 131.8(2) . . ? C10 O2 Mn1 132.8(2) . . ? C39 O3 Mn2 131.2(2) . . ? C46 O4 Mn2 130.7(2) . . ? C1 N1 C15 122.2(3) . . ? C1 N1 Mn1 126.3(2) . . ? C15 N1 Mn1 111.4(2) . . ? C8 N2 C16 119.0(3) . . ? C8 N2 Mn1 125.2(2) . . ? C16 N2 Mn1 114.7(2) . . ? N4 N3 Mn1 135.7(3) . . ? N5 N4 N3 178.2(4) . . ? C37 N6 C51 123.4(3) . . ? C37 N6 Mn2 124.9(2) . . ? C51 N6 Mn2 111.09(19) . . ? C44 N7 C52 120.7(3) . . ? C44 N7 Mn2 124.2(3) . . ? C52 N7 Mn2 115.1(2) . . ? N9 N8 Mn2 135.3(3) . . ? N10 N9 N8 177.9(4) . . ? N1 C1 C2 126.2(3) . . ? N1 C1 H1 116.9 . . ? C2 C1 H1 116.9 . . ? C3 C2 C7 120.0(3) . . ? C3 C2 C1 122.5(3) . . ? C7 C2 C1 117.3(3) . . ? O1 C3 C2 121.6(3) . . ? O1 C3 C4 118.9(3) . . ? C2 C3 C4 119.5(3) . . ? C5 C4 C3 116.9(3) . . ? C5 C4 C21 122.3(3) . . ? C3 C4 C21 120.8(3) . . ? C4 C5 C6 125.7(3) . . ? C4 C5 H5 117.1 . . ? C6 C5 H5 117.1 . . ? C7 C6 C5 116.3(3) . . ? C7 C6 C25 123.8(3) . . ? C5 C6 C25 119.8(3) . . ? C6 C7 C2 121.5(3) . . ? C6 C7 H7 119.3 . . ? C2 C7 H7 119.3 . . ? N2 C8 C9 126.2(3) . . ? N2 C8 H8 116.9 . . ? C9 C8 H8 116.9 . . ? C10 C9 C14 120.6(3) . . ? C10 C9 C8 123.4(3) . . ? C14 C9 C8 115.9(3) . . ? O2 C10 C9 121.2(3) . . ? O2 C10 C11 119.9(3) . . ? C9 C10 C11 118.8(3) . . ? C12 C11 C10 117.3(3) . . ? C12 C11 C29 122.1(3) . . ? C10 C11 C29 120.5(3) . . ? C11 C12 C13 125.1(3) . . ? C11 C12 H12 117.5 . . ? C13 C12 H12 117.5 . . ? C14 C13 C12 116.7(3) . . ? C14 C13 C33 122.9(3) . . ? C12 C13 C33 120.1(3) . . ? C13 C14 C9 121.3(3) . . ? C13 C14 H14 119.3 . . ? C9 C14 H14 119.3 . . ? N1 C15 C16 105.8(2) . . ? N1 C15 C20 117.2(3) . . ? C16 C15 C20 110.8(3) . . ? N1 C15 H15 107.5 . . ? C16 C15 H15 107.6 . . ? C20 C15 H15 107.5 . . ? N2 C16 C17 116.3(3) . . ? N2 C16 C15 107.5(2) . . ? C17 C16 C15 110.1(3) . . ? N2 C16 H16 107.6 . . ? C17 C16 H16 107.6 . . ? C15 C16 H16 107.5 . . ? C16 C17 C18 108.6(3) . . ? C16 C17 H17A 110.0 . . ? C18 C17 H17A 110.0 . . ? C16 C17 H17B 110.0 . . ? C18 C17 H17B 110.0 . . ? H17A C17 H17B 108.3 . . ? C19 C18 C17 111.6(3) . . ? C19 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? C19 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 108.0 . . ? C18 C19 C20 112.7(3) . . ? C18 C19 H19A 109.0 . . ? C20 C19 H19A 109.0 . . ? C18 C19 H19B 109.0 . . ? C20 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C19 C20 C15 109.6(3) . . ? C19 C20 H20A 109.7 . . ? C15 C20 H20A 109.7 . . ? C19 C20 H20B 109.7 . . ? C15 C20 H20B 109.7 . . ? H20A C20 H20B 108.2 . . ? C22 C21 C4 111.5(3) . . ? C22 C21 C23 108.5(4) . . ? C4 C21 C23 111.2(3) . . ? C22 C21 C24 109.9(3) . . ? C4 C21 C24 108.6(3) . . ? C23 C21 C24 107.0(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C25 C6 108.3(3) . . ? C27 C25 C26 108.3(3) . . ? C6 C25 C26 112.2(3) . . ? C27 C25 C28 109.2(3) . . ? C6 C25 C28 110.5(3) . . ? C26 C25 C28 108.2(3) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C31 110.0(3) . . ? C30 C29 C32 107.2(3) . . ? C31 C29 C32 107.7(3) . . ? C30 C29 C11 111.7(3) . . ? C31 C29 C11 108.8(3) . . ? C32 C29 C11 111.4(3) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C35 C33 C36 109.1(3) . . ? C35 C33 C34 109.8(3) . . ? C36 C33 C34 108.2(3) . . ? C35 C33 C13 107.1(3) . . ? C36 C33 C13 111.1(3) . . ? C34 C33 C13 111.5(3) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N6 C37 C38 126.8(3) . . ? N6 C37 H37 116.6 . . ? C38 C37 H37 116.6 . . ? C43 C38 C39 121.1(3) . . ? C43 C38 C37 117.1(3) . . ? C39 C38 C37 121.8(3) . . ? O3 C39 C38 121.5(3) . . ? O3 C39 C40 120.2(3) . . ? C38 C39 C40 118.3(3) . . ? C41 C40 C39 117.4(4) . . ? C41 C40 C57 121.8(3) . . ? C39 C40 C57 120.8(3) . . ? C40 C41 C42 125.7(3) . . ? C40 C41 H41 117.2 . . ? C42 C41 H41 117.2 . . ? C43 C42 C41 116.3(3) . . ? C43 C42 C61 123.2(3) . . ? C41 C42 C61 120.3(3) . . ? C42 C43 C38 121.2(3) . . ? C42 C43 H43 119.4 . . ? C38 C43 H43 119.4 . . ? N7 C44 C45 126.4(3) . . ? N7 C44 H44 116.8 . . ? C45 C44 H44 116.8 . . ? C50 C45 C46 121.0(3) . . ? C50 C45 C44 116.8(3) . . ? C46 C45 C44 121.9(3) . . ? O4 C46 C45 121.8(3) . . ? O4 C46 C47 120.1(3) . . ? C45 C46 C47 118.0(3) . . ? C48 C47 C46 117.5(3) . . ? C48 C47 C65 121.8(3) . . ? C46 C47 C65 120.5(3) . . ? C47 C48 C49 125.0(3) . . ? C47 C48 H48 117.5 . . ? C49 C48 H48 117.5 . . ? C50 C49 C48 116.6(3) . . ? C50 C49 C69 123.2(3) . . ? C48 C49 C69 119.7(3) . . ? C49 C50 C45 121.8(3) . . ? C49 C50 H50 119.1 . . ? C45 C50 H50 119.1 . . ? N6 C51 C52 106.1(2) . . ? N6 C51 C56 116.2(3) . . ? C52 C51 C56 110.6(3) . . ? N6 C51 H51 107.9 . . ? C52 C51 H51 107.9 . . ? C56 C51 H51 107.8 . . ? N7 C52 C51 107.1(3) . . ? N7 C52 C53 116.7(3) . . ? C51 C52 C53 110.4(3) . . ? N7 C52 H52 107.4 . . ? C51 C52 H52 107.4 . . ? C53 C52 H52 107.3 . . ? C52 C53 C54 108.8(3) . . ? C52 C53 H53A 109.9 . . ? C54 C53 H53A 109.9 . . ? C52 C53 H53B 109.9 . . ? C54 C53 H53B 109.9 . . ? H53A C53 H53B 108.3 . . ? C55 C54 C53 112.2(3) . . ? C55 C54 H54A 109.2 . . ? C53 C54 H54A 109.2 . . ? C55 C54 H54B 109.2 . . ? C53 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? C54 C55 C56 111.2(3) . . ? C54 C55 H55A 109.4 . . ? C56 C55 H55A 109.4 . . ? C54 C55 H55B 109.4 . . ? C56 C55 H55B 109.4 . . ? H55A C55 H55B 108.0 . . ? C51 C56 C55 109.2(3) . . ? C51 C56 H56A 109.8 . . ? C55 C56 H56A 109.8 . . ? C51 C56 H56B 109.8 . . ? C55 C56 H56B 109.9 . . ? H56A C56 H56B 108.3 . . ? C60 C57 C58 109.6(3) . . ? C60 C57 C59 107.9(3) . . ? C58 C57 C59 107.7(3) . . ? C60 C57 C40 110.0(3) . . ? C58 C57 C40 110.1(3) . . ? C59 C57 C40 111.4(3) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C42 C61 C62 110.3(3) . . ? C42 C61 C63 111.7(3) . . ? C62 C61 C63 109.0(3) . . ? C42 C61 C64 107.8(3) . . ? C62 C61 C64 109.2(3) . . ? C63 C61 C64 108.8(4) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C67 C65 C68 108.2(3) . . ? C67 C65 C66 111.7(3) . . ? C68 C65 C66 107.0(3) . . ? C67 C65 C47 108.8(3) . . ? C68 C65 C47 111.2(3) . . ? C66 C65 C47 110.0(3) . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C72 C69 C70 107.7(3) . . ? C72 C69 C71 109.0(3) . . ? C70 C69 C71 109.1(3) . . ? C72 C69 C49 111.9(3) . . ? C70 C69 C49 111.6(3) . . ? C71 C69 C49 107.6(3) . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? 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 O2 Mn1 O1 C3 179.5(3) . . . . ? N1 Mn1 O1 C3 -12.1(3) . . . . ? N2 Mn1 O1 C3 -87.0(4) . . . . ? N3 Mn1 O1 C3 80.3(3) . . . . ? O1 Mn1 O2 C10 148.7(3) . . . . ? N1 Mn1 O2 C10 52.7(7) . . . . ? N2 Mn1 O2 C10 0.0(3) . . . . ? N3 Mn1 O2 C10 -104.8(3) . . . . ? O4 Mn2 O3 C39 -136.1(3) . . . . ? N7 Mn2 O3 C39 -38.1(6) . . . . ? N6 Mn2 O3 C39 21.4(3) . . . . ? N8 Mn2 O3 C39 121.1(3) . . . . ? O3 Mn2 O4 C46 -174.0(3) . . . . ? N7 Mn2 O4 C46 23.7(3) . . . . ? N6 Mn2 O4 C46 90.7(4) . . . . ? N8 Mn2 O4 C46 -72.2(3) . . . . ? O2 Mn1 N1 C1 104.1(6) . . . . ? O1 Mn1 N1 C1 8.1(3) . . . . ? N2 Mn1 N1 C1 157.6(3) . . . . ? N3 Mn1 N1 C1 -98.1(3) . . . . ? O2 Mn1 N1 C15 -79.0(6) . . . . ? O1 Mn1 N1 C15 -174.9(2) . . . . ? N2 Mn1 N1 C15 -25.5(2) . . . . ? N3 Mn1 N1 C15 78.8(2) . . . . ? O2 Mn1 N2 C8 2.4(3) . . . . ? O1 Mn1 N2 C8 -91.0(4) . . . . ? N1 Mn1 N2 C8 -168.2(3) . . . . ? N3 Mn1 N2 C8 101.5(3) . . . . ? O2 Mn1 N2 C16 170.5(2) . . . . ? O1 Mn1 N2 C16 77.1(3) . . . . ? N1 Mn1 N2 C16 -0.1(2) . . . . ? N3 Mn1 N2 C16 -90.4(2) . . . . ? O2 Mn1 N3 N4 137.6(4) . . . . ? O1 Mn1 N3 N4 -129.0(4) . . . . ? N1 Mn1 N3 N4 -38.0(4) . . . . ? N2 Mn1 N3 N4 44.3(4) . . . . ? Mn1 N3 N4 N5 -159(14) . . . . ? O3 Mn2 N6 C37 -19.0(3) . . . . ? O4 Mn2 N6 C37 77.0(4) . . . . ? N7 Mn2 N6 C37 145.5(3) . . . . ? N8 Mn2 N6 C37 -120.1(3) . . . . ? O3 Mn2 N6 C51 169.6(2) . . . . ? O4 Mn2 N6 C51 -94.4(3) . . . . ? N7 Mn2 N6 C51 -25.9(2) . . . . ? N8 Mn2 N6 C51 68.5(2) . . . . ? O3 Mn2 N7 C44 -119.3(4) . . . . ? O4 Mn2 N7 C44 -20.8(3) . . . . ? N6 Mn2 N7 C44 -179.9(3) . . . . ? N8 Mn2 N7 C44 81.3(3) . . . . ? O3 Mn2 N7 C52 60.8(5) . . . . ? O4 Mn2 N7 C52 159.2(2) . . . . ? N6 Mn2 N7 C52 0.1(2) . . . . ? N8 Mn2 N7 C52 -98.7(2) . . . . ? O3 Mn2 N8 N9 -113.2(4) . . . . ? O4 Mn2 N8 N9 151.6(4) . . . . ? N7 Mn2 N8 N9 60.5(4) . . . . ? N6 Mn2 N8 N9 -21.8(4) . . . . ? Mn2 N8 N9 N10 -165(11) . . . . ? C15 N1 C1 C2 -177.3(3) . . . . ? Mn1 N1 C1 C2 -0.7(5) . . . . ? N1 C1 C2 C3 -7.6(6) . . . . ? N1 C1 C2 C7 176.9(3) . . . . ? Mn1 O1 C3 C2 8.0(5) . . . . ? Mn1 O1 C3 C4 -173.6(3) . . . . ? C7 C2 C3 O1 179.5(3) . . . . ? C1 C2 C3 O1 4.1(6) . . . . ? C7 C2 C3 C4 1.1(5) . . . . ? C1 C2 C3 C4 -174.3(4) . . . . ? O1 C3 C4 C5 178.7(3) . . . . ? C2 C3 C4 C5 -2.8(5) . . . . ? O1 C3 C4 C21 -2.8(5) . . . . ? C2 C3 C4 C21 175.7(4) . . . . ? C3 C4 C5 C6 2.4(6) . . . . ? C21 C4 C5 C6 -176.1(4) . . . . ? C4 C5 C6 C7 0.0(6) . . . . ? C4 C5 C6 C25 177.7(4) . . . . ? C5 C6 C7 C2 -1.9(5) . . . . ? C25 C6 C7 C2 -179.5(3) . . . . ? C3 C2 C7 C6 1.4(6) . . . . ? C1 C2 C7 C6 177.0(3) . . . . ? C16 N2 C8 C9 -170.6(3) . . . . ? Mn1 N2 C8 C9 -3.0(5) . . . . ? N2 C8 C9 C10 0.5(6) . . . . ? N2 C8 C9 C14 176.1(4) . . . . ? Mn1 O2 C10 C9 -2.1(5) . . . . ? Mn1 O2 C10 C11 -179.2(2) . . . . ? C14 C9 C10 O2 -173.3(3) . . . . ? C8 C9 C10 O2 2.2(6) . . . . ? C14 C9 C10 C11 3.9(5) . . . . ? C8 C9 C10 C11 179.3(3) . . . . ? O2 C10 C11 C12 172.4(3) . . . . ? C9 C10 C11 C12 -4.8(5) . . . . ? O2 C10 C11 C29 -5.3(5) . . . . ? C9 C10 C11 C29 177.5(3) . . . . ? C10 C11 C12 C13 1.5(6) . . . . ? C29 C11 C12 C13 179.2(3) . . . . ? C11 C12 C13 C14 2.8(6) . . . . ? C11 C12 C13 C33 -171.1(4) . . . . ? C12 C13 C14 C9 -3.8(6) . . . . ? C33 C13 C14 C9 169.9(4) . . . . ? C10 C9 C14 C13 0.6(6) . . . . ? C8 C9 C14 C13 -175.2(4) . . . . ? C1 N1 C15 C16 -138.3(3) . . . . ? Mn1 N1 C15 C16 44.6(3) . . . . ? C1 N1 C15 C20 -14.2(5) . . . . ? Mn1 N1 C15 C20 168.7(2) . . . . ? C8 N2 C16 C17 -42.8(4) . . . . ? Mn1 N2 C16 C17 148.3(3) . . . . ? C8 N2 C16 C15 -166.7(3) . . . . ? Mn1 N2 C16 C15 24.4(3) . . . . ? N1 C15 C16 N2 -42.9(3) . . . . ? C20 C15 C16 N2 -170.9(3) . . . . ? N1 C15 C16 C17 -170.5(3) . . . . ? C20 C15 C16 C17 61.5(4) . . . . ? N2 C16 C17 C18 177.0(3) . . . . ? C15 C16 C17 C18 -60.5(4) . . . . ? C16 C17 C18 C19 56.7(4) . . . . ? C17 C18 C19 C20 -54.1(4) . . . . ? C18 C19 C20 C15 52.9(4) . . . . ? N1 C15 C20 C19 -177.8(3) . . . . ? C16 C15 C20 C19 -56.3(4) . . . . ? C5 C4 C21 C22 -123.6(4) . . . . ? C3 C4 C21 C22 58.0(5) . . . . ? C5 C4 C21 C23 -2.3(6) . . . . ? C3 C4 C21 C23 179.3(4) . . . . ? C5 C4 C21 C24 115.2(4) . . . . ? C3 C4 C21 C24 -63.2(5) . . . . ? C7 C6 C25 C27 110.0(4) . . . . ? C5 C6 C25 C27 -67.5(4) . . . . ? C7 C6 C25 C26 -9.6(5) . . . . ? C5 C6 C25 C26 172.9(3) . . . . ? C7 C6 C25 C28 -130.4(4) . . . . ? C5 C6 C25 C28 52.0(5) . . . . ? C12 C11 C29 C30 127.5(4) . . . . ? C10 C11 C29 C30 -54.9(5) . . . . ? C12 C11 C29 C31 -110.9(4) . . . . ? C10 C11 C29 C31 66.7(4) . . . . ? C12 C11 C29 C32 7.7(5) . . . . ? C10 C11 C29 C32 -174.7(3) . . . . ? C14 C13 C33 C35 -98.0(4) . . . . ? C12 C13 C33 C35 75.5(4) . . . . ? C14 C13 C33 C36 21.0(5) . . . . ? C12 C13 C33 C36 -165.5(4) . . . . ? C14 C13 C33 C34 141.8(4) . . . . ? C12 C13 C33 C34 -44.7(5) . . . . ? C51 N6 C37 C38 -179.4(4) . . . . ? Mn2 N6 C37 C38 10.2(6) . . . . ? N6 C37 C38 C43 -175.7(4) . . . . ? N6 C37 C38 C39 5.5(6) . . . . ? Mn2 O3 C39 C38 -13.3(5) . . . . ? Mn2 O3 C39 C40 166.2(3) . . . . ? C43 C38 C39 O3 176.5(3) . . . . ? C37 C38 C39 O3 -4.7(6) . . . . ? C43 C38 C39 C40 -3.1(5) . . . . ? C37 C38 C39 C40 175.7(4) . . . . ? O3 C39 C40 C41 -176.6(3) . . . . ? C38 C39 C40 C41 3.0(5) . . . . ? O3 C39 C40 C57 1.9(5) . . . . ? C38 C39 C40 C57 -178.5(3) . . . . ? C39 C40 C41 C42 -0.9(6) . . . . ? C57 C40 C41 C42 -179.3(4) . . . . ? C40 C41 C42 C43 -1.3(6) . . . . ? C40 C41 C42 C61 174.6(4) . . . . ? C41 C42 C43 C38 1.2(6) . . . . ? C61 C42 C43 C38 -174.5(4) . . . . ? C39 C38 C43 C42 1.0(6) . . . . ? C37 C38 C43 C42 -177.9(4) . . . . ? C52 N7 C44 C45 -169.6(3) . . . . ? Mn2 N7 C44 C45 10.4(5) . . . . ? N7 C44 C45 C50 -179.8(4) . . . . ? N7 C44 C45 C46 7.3(6) . . . . ? Mn2 O4 C46 C45 -14.3(5) . . . . ? Mn2 O4 C46 C47 169.4(3) . . . . ? C50 C45 C46 O4 -178.9(3) . . . . ? C44 C45 C46 O4 -6.2(6) . . . . ? C50 C45 C46 C47 -2.6(5) . . . . ? C44 C45 C46 C47 170.2(3) . . . . ? O4 C46 C47 C48 178.7(3) . . . . ? C45 C46 C47 C48 2.3(5) . . . . ? O4 C46 C47 C65 2.6(5) . . . . ? C45 C46 C47 C65 -173.8(3) . . . . ? C46 C47 C48 C49 0.2(6) . . . . ? C65 C47 C48 C49 176.2(4) . . . . ? C47 C48 C49 C50 -2.5(6) . . . . ? C47 C48 C49 C69 -174.6(4) . . . . ? C48 C49 C50 C45 2.2(6) . . . . ? C69 C49 C50 C45 174.0(4) . . . . ? C46 C45 C50 C49 0.2(6) . . . . ? C44 C45 C50 C49 -172.8(4) . . . . ? C37 N6 C51 C52 -126.2(4) . . . . ? Mn2 N6 C51 C52 45.4(3) . . . . ? C37 N6 C51 C56 -2.8(5) . . . . ? Mn2 N6 C51 C56 168.7(3) . . . . ? C44 N7 C52 C51 -155.6(3) . . . . ? Mn2 N7 C52 C51 24.4(3) . . . . ? C44 N7 C52 C53 -31.3(5) . . . . ? Mn2 N7 C52 C53 148.7(3) . . . . ? N6 C51 C52 N7 -43.4(3) . . . . ? C56 C51 C52 N7 -170.3(3) . . . . ? N6 C51 C52 C53 -171.5(3) . . . . ? C56 C51 C52 C53 61.6(4) . . . . ? N7 C52 C53 C54 178.9(3) . . . . ? C51 C52 C53 C54 -58.4(4) . . . . ? C52 C53 C54 C55 55.8(4) . . . . ? C53 C54 C55 C56 -55.2(4) . . . . ? N6 C51 C56 C55 -179.9(3) . . . . ? C52 C51 C56 C55 -58.9(4) . . . . ? C54 C55 C56 C51 55.6(4) . . . . ? C41 C40 C57 C60 117.5(4) . . . . ? C39 C40 C57 C60 -60.9(4) . . . . ? C41 C40 C57 C58 -121.6(4) . . . . ? C39 C40 C57 C58 60.0(5) . . . . ? C41 C40 C57 C59 -2.1(5) . . . . ? C39 C40 C57 C59 179.5(3) . . . . ? C43 C42 C61 C62 -134.1(4) . . . . ? C41 C42 C61 C62 50.4(5) . . . . ? C43 C42 C61 C63 -12.7(6) . . . . ? C41 C42 C61 C63 171.8(4) . . . . ? C43 C42 C61 C64 106.8(4) . . . . ? C41 C42 C61 C64 -68.7(5) . . . . ? C48 C47 C65 C67 -113.7(4) . . . . ? C46 C47 C65 C67 62.2(4) . . . . ? C48 C47 C65 C68 5.3(5) . . . . ? C46 C47 C65 C68 -178.7(4) . . . . ? C48 C47 C65 C66 123.7(4) . . . . ? C46 C47 C65 C66 -60.4(4) . . . . ? C50 C49 C69 C72 22.1(5) . . . . ? C48 C49 C69 C72 -166.4(4) . . . . ? C50 C49 C69 C70 142.8(4) . . . . ? C48 C49 C69 C70 -45.7(5) . . . . ? C50 C49 C69 C71 -97.6(4) . . . . ? C48 C49 C69 C71 73.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.374 _refine_diff_density_min -0.336 _refine_diff_density_rms 0.064 # Attachment 'mnsalen.cif' data_ddmn1 _database_code_depnum_ccdc_archive 'CCDC 684755' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H46 Mn N5 O2' _chemical_formula_weight 587.68 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.366(6) _cell_length_b 14.059(6) _cell_length_c 18.474(7) _cell_angle_alpha 89.741(17) _cell_angle_beta 89.633(12) _cell_angle_gamma 78.682(12) _cell_volume 1621.3(19) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 2759 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 20.21 _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 628 _exptl_absorpt_coefficient_mu 0.442 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8789 _exptl_absorpt_correction_T_max 0.9572 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% <1 _diffrn_reflns_number 13183 _diffrn_reflns_av_R_equivalents 0.0969 _diffrn_reflns_av_sigmaI/netI 0.1329 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5320 _reflns_number_gt 3619 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEXII' _computing_cell_refinement 'Bruker APEXII' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0655P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.015(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5320 _refine_ls_number_parameters 375 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1036 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1554 _refine_ls_wR_factor_gt 0.1385 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn -0.00908(15) 0.44550(7) 0.18399(5) 0.0286(3) Uani 1 1 d . . . O1 O 0.0983(6) 0.5452(3) 0.2264(2) 0.0354(10) Uani 1 1 d . . . O2 O 0.0293(6) 0.3696(3) 0.2672(2) 0.0333(10) Uani 1 1 d . . . N1 N -0.1581(8) 0.5374(3) 0.1117(3) 0.0346(12) Uani 1 1 d . . . N2 N -0.1824(7) 0.3612(3) 0.1423(2) 0.0278(11) Uani 1 1 d . . . N3 N 0.2523(9) 0.3894(4) 0.1150(3) 0.0477(14) Uani 1 1 d . . . N4 N 0.2669(8) 0.3071(5) 0.0927(3) 0.0473(15) Uani 1 1 d . . . N5 N 0.2858(11) 0.2317(5) 0.0666(4) 0.074(2) Uani 1 1 d . . . C1 C -0.1136(10) 0.6201(4) 0.0959(3) 0.0352(15) Uani 1 1 d . . . H1 H -0.1915 0.6554 0.0574 0.042 Uiso 1 1 calc R . . C2 C 0.0430(10) 0.6639(4) 0.1310(3) 0.0308(14) Uani 1 1 d . . . C3 C 0.1413(9) 0.6258(4) 0.1967(3) 0.0285(14) Uani 1 1 d . . . C4 C 0.2874(9) 0.6745(4) 0.2300(3) 0.0268(13) Uani 1 1 d . . . C5 C 0.3273(9) 0.7588(4) 0.1966(3) 0.0310(14) Uani 1 1 d . . . H5 H 0.4234 0.7924 0.2199 0.037 Uiso 1 1 calc R . . C6 C 0.2355(10) 0.7975(4) 0.1307(3) 0.0330(14) Uani 1 1 d . . . C7 C 0.0899(10) 0.7494(4) 0.1006(3) 0.0348(15) Uani 1 1 d . . . H7 H 0.0181 0.7746 0.0577 0.042 Uiso 1 1 calc R . . C8 C -0.2179(9) 0.2802(4) 0.1688(3) 0.0321(15) Uani 1 1 d . . . H8 H -0.2981 0.2447 0.1399 0.039 Uiso 1 1 calc R . . C9 C -0.1474(10) 0.2396(4) 0.2376(3) 0.0334(15) Uani 1 1 d . . . C10 C -0.0307(9) 0.2872(4) 0.2863(3) 0.0316(14) Uani 1 1 d . . . C11 C 0.0215(9) 0.2456(4) 0.3551(3) 0.0306(14) Uani 1 1 d . . . C12 C -0.0331(10) 0.1567(4) 0.3696(3) 0.0404(16) Uani 1 1 d . . . H12 H 0.0092 0.1273 0.4150 0.048 Uiso 1 1 calc R . . C13 C -0.1447(9) 0.1071(4) 0.3233(4) 0.0368(14) Uani 1 1 d . . . C14 C -0.2032(11) 0.1499(5) 0.2585(3) 0.0411(16) Uani 1 1 d . . . H14 H -0.2837 0.1191 0.2261 0.049 Uiso 1 1 calc R . . C15 C -0.3247(10) 0.5014(4) 0.0712(3) 0.0369(15) Uani 1 1 d . . . H15A H -0.3376 0.5288 0.0216 0.044 Uiso 1 1 calc R . . H15B H -0.4652 0.5195 0.0960 0.044 Uiso 1 1 calc R . . C16 C -0.2537(9) 0.3922(4) 0.0688(3) 0.0321(14) Uani 1 1 d . . . H16A H -0.3739 0.3615 0.0542 0.039 Uiso 1 1 calc R . . H16B H -0.1348 0.3737 0.0337 0.039 Uiso 1 1 calc R . . C17 C 0.3960(9) 0.6353(4) 0.3010(3) 0.0345(15) Uani 1 1 d . . . C18 C 0.5435(12) 0.7001(5) 0.3287(4) 0.058(2) Uani 1 1 d . . . H18A H 0.6460 0.7088 0.2907 0.087 Uiso 1 1 calc R . . H18B H 0.6213 0.6698 0.3712 0.087 Uiso 1 1 calc R . . H18C H 0.4580 0.7634 0.3423 0.087 Uiso 1 1 calc R . . C19 C 0.2268(11) 0.6310(5) 0.3606(3) 0.0458(17) Uani 1 1 d . . . H19A H 0.2990 0.6086 0.4060 0.069 Uiso 1 1 calc R . . H19B H 0.1355 0.5858 0.3461 0.069 Uiso 1 1 calc R . . H19C H 0.1384 0.6957 0.3676 0.069 Uiso 1 1 calc R . . C20 C 0.5321(10) 0.5337(4) 0.2888(3) 0.0420(17) Uani 1 1 d . . . H20A H 0.6435 0.5373 0.2526 0.063 Uiso 1 1 calc R . . H20B H 0.4404 0.4902 0.2715 0.063 Uiso 1 1 calc R . . H20C H 0.5992 0.5087 0.3344 0.063 Uiso 1 1 calc R . . C21 C 0.2896(10) 0.8912(4) 0.0983(3) 0.0351(15) Uani 1 1 d . . . C22 C 0.5313(10) 0.8900(5) 0.1031(4) 0.0478(17) Uani 1 1 d . . . H22A H 0.6093 0.8404 0.0705 0.072 Uiso 1 1 calc R . . H22B H 0.5795 0.8753 0.1529 0.072 Uiso 1 1 calc R . . H22C H 0.5592 0.9537 0.0890 0.072 Uiso 1 1 calc R . . C23 C 0.2313(12) 0.9025(5) 0.0182(4) 0.056(2) Uani 1 1 d . . . H23A H 0.3140 0.8479 -0.0090 0.084 Uiso 1 1 calc R . . H23B H 0.2646 0.9634 -0.0002 0.084 Uiso 1 1 calc R . . H23C H 0.0779 0.9036 0.0125 0.084 Uiso 1 1 calc R . . C24 C 0.1615(12) 0.9779(5) 0.1405(4) 0.061(2) Uani 1 1 d . . . H24A H 0.1936 1.0384 0.1208 0.092 Uiso 1 1 calc R . . H24B H 0.2014 0.9719 0.1917 0.092 Uiso 1 1 calc R . . H24C H 0.0079 0.9787 0.1358 0.092 Uiso 1 1 calc R . . C25 C 0.1375(10) 0.2967(4) 0.4108(3) 0.0369(15) Uani 1 1 d . . . C26 C 0.3596(12) 0.3079(5) 0.3809(4) 0.057(2) Uani 1 1 d . . . H26A H 0.4297 0.3433 0.4160 0.086 Uiso 1 1 calc R . . H26B H 0.3408 0.3440 0.3351 0.086 Uiso 1 1 calc R . . H26C H 0.4485 0.2436 0.3727 0.086 Uiso 1 1 calc R . . C27 C 0.0026(12) 0.3965(4) 0.4258(4) 0.0503(19) Uani 1 1 d . . . H27A H -0.1380 0.3895 0.4445 0.075 Uiso 1 1 calc R . . H27B H -0.0158 0.4344 0.3808 0.075 Uiso 1 1 calc R . . H27C H 0.0746 0.4298 0.4616 0.075 Uiso 1 1 calc R . . C28 C 0.1727(12) 0.2409(5) 0.4815(3) 0.052(2) Uani 1 1 d . . . H28A H 0.2539 0.2741 0.5146 0.078 Uiso 1 1 calc R . . H28B H 0.2532 0.1752 0.4722 0.078 Uiso 1 1 calc R . . H28C H 0.0339 0.2374 0.5034 0.078 Uiso 1 1 calc R . . C29 C -0.1962(13) 0.0096(5) 0.3472(4) 0.0500(18) Uani 1 1 d . . . C30 C 0.0158(16) -0.0633(6) 0.3640(4) 0.073(2) Uani 1 1 d . . . H30A H -0.0179 -0.1235 0.3835 0.110 Uiso 1 1 calc R . . H30B H 0.0985 -0.0348 0.3996 0.110 Uiso 1 1 calc R . . H30C H 0.1001 -0.0774 0.3194 0.110 Uiso 1 1 calc R . . C31 C -0.3339(14) 0.0216(5) 0.4172(4) 0.074(3) Uani 1 1 d . . . H31A H -0.4645 0.0704 0.4091 0.110 Uiso 1 1 calc R . . H31B H -0.2520 0.0426 0.4567 0.110 Uiso 1 1 calc R . . H31C H -0.3725 -0.0405 0.4299 0.110 Uiso 1 1 calc R . . C32 C -0.3124(19) -0.0353(6) 0.2900(5) 0.095(3) Uani 1 1 d . . . H32A H -0.3257 -0.1007 0.3053 0.143 Uiso 1 1 calc R . . H32B H -0.2318 -0.0390 0.2444 0.143 Uiso 1 1 calc R . . H32C H -0.4554 0.0046 0.2831 0.143 Uiso 1 1 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 0.0276(5) 0.0280(5) 0.0282(5) 0.0005(4) -0.0069(5) -0.0004(3) O1 0.044(3) 0.026(2) 0.037(2) 0.0007(19) -0.0125(19) -0.011(2) O2 0.036(2) 0.026(2) 0.040(2) -0.0005(19) -0.0111(18) -0.0108(18) N1 0.033(3) 0.023(3) 0.047(3) -0.004(2) -0.010(2) -0.002(2) N2 0.025(3) 0.024(3) 0.031(3) 0.001(2) -0.002(2) 0.002(2) N3 0.045(4) 0.046(4) 0.049(4) 0.004(3) 0.001(3) -0.002(3) N4 0.037(3) 0.059(4) 0.042(4) 0.009(3) -0.002(3) 0.000(3) N5 0.084(5) 0.053(4) 0.075(5) -0.020(4) 0.009(4) 0.012(4) C1 0.034(4) 0.034(4) 0.031(4) -0.003(3) 0.000(3) 0.007(3) C2 0.044(4) 0.025(3) 0.022(3) 0.001(2) -0.001(3) -0.004(3) C3 0.031(3) 0.020(3) 0.030(4) -0.002(3) -0.006(3) 0.005(2) C4 0.030(3) 0.018(3) 0.032(3) 0.001(2) 0.001(3) -0.003(2) C5 0.029(3) 0.027(3) 0.034(4) -0.006(3) -0.007(3) 0.000(2) C6 0.040(4) 0.021(3) 0.038(4) 0.000(3) 0.001(3) -0.007(3) C7 0.038(4) 0.026(3) 0.039(4) 0.007(3) -0.004(3) -0.004(3) C8 0.030(3) 0.032(4) 0.033(4) -0.014(3) -0.002(3) -0.004(3) C9 0.040(4) 0.024(3) 0.038(4) -0.006(3) -0.002(3) -0.010(3) C10 0.023(3) 0.029(3) 0.041(4) -0.009(3) 0.000(3) 0.000(3) C11 0.027(3) 0.024(3) 0.038(4) 0.003(3) -0.005(3) 0.002(3) C12 0.047(4) 0.031(4) 0.035(4) 0.001(3) -0.002(3) 0.010(3) C13 0.044(4) 0.033(3) 0.034(4) -0.007(3) 0.000(3) -0.010(3) C14 0.049(4) 0.040(4) 0.034(4) -0.013(3) 0.001(3) -0.009(3) C15 0.031(4) 0.039(4) 0.041(4) 0.010(3) -0.012(3) -0.008(3) C16 0.033(3) 0.041(4) 0.022(3) -0.004(3) -0.006(3) -0.005(3) C17 0.043(4) 0.030(3) 0.028(4) 0.000(3) -0.011(3) -0.001(3) C18 0.072(5) 0.063(5) 0.045(5) 0.003(4) -0.023(4) -0.029(4) C19 0.049(4) 0.056(5) 0.028(4) -0.007(3) 0.001(3) 0.000(3) C20 0.034(4) 0.042(4) 0.045(4) 0.010(3) -0.008(3) 0.004(3) C21 0.041(4) 0.023(3) 0.042(4) 0.000(3) 0.000(3) -0.009(3) C22 0.049(4) 0.050(4) 0.047(4) 0.013(3) -0.004(3) -0.015(3) C23 0.062(5) 0.052(5) 0.056(5) 0.024(4) -0.013(4) -0.020(4) C24 0.068(5) 0.030(4) 0.084(6) -0.006(4) 0.012(4) -0.006(3) C25 0.038(4) 0.039(4) 0.030(3) -0.004(3) -0.006(3) 0.000(3) C26 0.063(5) 0.051(5) 0.056(5) 0.003(4) -0.024(4) -0.003(4) C27 0.071(5) 0.030(4) 0.048(4) -0.013(3) -0.010(4) -0.006(3) C28 0.083(6) 0.035(4) 0.035(4) 0.005(3) -0.020(4) -0.008(4) C29 0.077(5) 0.032(4) 0.044(4) -0.001(3) 0.008(4) -0.016(4) C30 0.106(7) 0.036(4) 0.075(5) 0.008(4) 0.019(6) -0.009(4) C31 0.100(7) 0.041(5) 0.077(6) 0.013(4) 0.020(5) -0.007(4) C32 0.166(10) 0.058(6) 0.078(7) 0.005(5) -0.040(6) -0.061(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 1.854(4) . ? Mn1 O2 1.858(4) . ? Mn1 N2 1.935(5) . ? Mn1 N1 1.968(5) . ? Mn1 N3 2.118(6) . ? O1 C3 1.332(7) . ? O2 C10 1.335(7) . ? N1 C1 1.281(7) . ? N1 C15 1.472(7) . ? N2 C8 1.297(7) . ? N2 C16 1.472(7) . ? N3 N4 1.215(8) . ? N4 N5 1.151(8) . ? C1 C2 1.431(8) . ? C1 H1 0.9500 . ? C2 C7 1.407(8) . ? C2 C3 1.423(7) . ? C3 C4 1.405(8) . ? C4 C5 1.400(8) . ? C4 C17 1.534(8) . ? C5 C6 1.414(8) . ? C5 H5 0.9500 . ? C6 C7 1.372(8) . ? C6 C21 1.543(8) . ? C7 H7 0.9500 . ? C8 C9 1.429(8) . ? C8 H8 0.9500 . ? C9 C10 1.420(8) . ? C9 C14 1.427(9) . ? C10 C11 1.410(8) . ? C11 C12 1.386(8) . ? C11 C25 1.531(8) . ? C12 C13 1.390(8) . ? C12 H12 0.9500 . ? C13 C14 1.358(9) . ? C13 C29 1.533(8) . ? C14 H14 0.9500 . ? C15 C16 1.512(8) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.523(8) . ? C17 C20 1.535(8) . ? C17 C19 1.546(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C23 1.527(9) . ? C21 C22 1.539(9) . ? C21 C24 1.540(9) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C28 1.515(8) . ? C25 C27 1.519(8) . ? C25 C26 1.551(10) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C32 1.504(10) . ? C29 C31 1.548(10) . ? C29 C30 1.558(12) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O2 93.11(17) . . ? O1 Mn1 N2 167.11(18) . . ? O2 Mn1 N2 90.49(18) . . ? O1 Mn1 N1 89.75(18) . . ? O2 Mn1 N1 158.43(19) . . ? N2 Mn1 N1 82.5(2) . . ? O1 Mn1 N3 99.1(2) . . ? O2 Mn1 N3 106.0(2) . . ? N2 Mn1 N3 91.7(2) . . ? N1 Mn1 N3 94.6(2) . . ? C3 O1 Mn1 129.6(3) . . ? C10 O2 Mn1 133.2(3) . . ? C1 N1 C15 120.0(5) . . ? C1 N1 Mn1 125.7(4) . . ? C15 N1 Mn1 114.2(4) . . ? C8 N2 C16 120.5(5) . . ? C8 N2 Mn1 127.3(4) . . ? C16 N2 Mn1 111.8(4) . . ? N4 N3 Mn1 117.8(5) . . ? N5 N4 N3 174.7(7) . . ? N1 C1 C2 125.8(5) . . ? N1 C1 H1 117.1 . . ? C2 C1 H1 117.1 . . ? C7 C2 C3 120.5(5) . . ? C7 C2 C1 118.0(5) . . ? C3 C2 C1 121.5(5) . . ? O1 C3 C4 120.0(5) . . ? O1 C3 C2 121.3(5) . . ? C4 C3 C2 118.7(5) . . ? C5 C4 C3 117.7(5) . . ? C5 C4 C17 122.2(5) . . ? C3 C4 C17 120.0(5) . . ? C4 C5 C6 124.9(5) . . ? C4 C5 H5 117.5 . . ? C6 C5 H5 117.5 . . ? C7 C6 C5 115.7(5) . . ? C7 C6 C21 123.3(5) . . ? C5 C6 C21 120.9(5) . . ? C6 C7 C2 122.4(6) . . ? C6 C7 H7 118.8 . . ? C2 C7 H7 118.8 . . ? N2 C8 C9 125.9(5) . . ? N2 C8 H8 117.0 . . ? C9 C8 H8 117.0 . . ? C10 C9 C14 119.4(6) . . ? C10 C9 C8 122.2(5) . . ? C14 C9 C8 118.4(5) . . ? O2 C10 C11 120.6(5) . . ? O2 C10 C9 120.6(5) . . ? C11 C10 C9 118.9(6) . . ? C12 C11 C10 117.6(6) . . ? C12 C11 C25 121.7(5) . . ? C10 C11 C25 120.8(5) . . ? C11 C12 C13 125.4(6) . . ? C11 C12 H12 117.3 . . ? C13 C12 H12 117.3 . . ? C14 C13 C12 116.6(6) . . ? C14 C13 C29 123.8(6) . . ? C12 C13 C29 119.6(6) . . ? C13 C14 C9 122.0(6) . . ? C13 C14 H14 119.0 . . ? C9 C14 H14 119.0 . . ? N1 C15 C16 105.9(5) . . ? N1 C15 H15A 110.6 . . ? C16 C15 H15A 110.6 . . ? N1 C15 H15B 110.6 . . ? C16 C15 H15B 110.6 . . ? H15A C15 H15B 108.7 . . ? N2 C16 C15 106.5(4) . . ? N2 C16 H16A 110.4 . . ? C15 C16 H16A 110.4 . . ? N2 C16 H16B 110.4 . . ? C15 C16 H16B 110.4 . . ? H16A C16 H16B 108.6 . . ? C18 C17 C4 111.5(5) . . ? C18 C17 C20 107.8(5) . . ? C4 C17 C20 109.9(5) . . ? C18 C17 C19 107.3(5) . . ? C4 C17 C19 110.6(5) . . ? C20 C17 C19 109.7(5) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C23 C21 C22 106.6(5) . . ? C23 C21 C24 109.2(6) . . ? C22 C21 C24 110.4(6) . . ? C23 C21 C6 111.7(5) . . ? C22 C21 C6 110.9(5) . . ? C24 C21 C6 108.0(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C28 C25 C27 108.7(5) . . ? C28 C25 C11 112.1(5) . . ? C27 C25 C11 108.6(5) . . ? C28 C25 C26 108.0(5) . . ? C27 C25 C26 109.3(6) . . ? C11 C25 C26 110.1(5) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C32 C29 C13 112.6(6) . . ? C32 C29 C31 108.6(7) . . ? C13 C29 C31 110.7(6) . . ? C32 C29 C30 107.5(7) . . ? C13 C29 C30 109.6(6) . . ? C31 C29 C30 107.6(6) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? 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 O2 Mn1 O1 C3 173.1(5) . . . . ? N2 Mn1 O1 C3 -80.9(10) . . . . ? N1 Mn1 O1 C3 -28.3(5) . . . . ? N3 Mn1 O1 C3 66.4(5) . . . . ? O1 Mn1 O2 C10 171.1(5) . . . . ? N2 Mn1 O2 C10 3.5(5) . . . . ? N1 Mn1 O2 C10 73.9(7) . . . . ? N3 Mn1 O2 C10 -88.4(5) . . . . ? O1 Mn1 N1 C1 19.1(5) . . . . ? O2 Mn1 N1 C1 116.9(6) . . . . ? N2 Mn1 N1 C1 -171.2(5) . . . . ? N3 Mn1 N1 C1 -80.1(5) . . . . ? O1 Mn1 N1 C15 -164.7(4) . . . . ? O2 Mn1 N1 C15 -66.9(7) . . . . ? N2 Mn1 N1 C15 5.0(4) . . . . ? N3 Mn1 N1 C15 96.1(4) . . . . ? O1 Mn1 N2 C8 -112.4(9) . . . . ? O2 Mn1 N2 C8 -6.1(5) . . . . ? N1 Mn1 N2 C8 -165.6(5) . . . . ? N3 Mn1 N2 C8 99.9(5) . . . . ? O1 Mn1 N2 C16 75.2(10) . . . . ? O2 Mn1 N2 C16 -178.5(4) . . . . ? N1 Mn1 N2 C16 22.0(4) . . . . ? N3 Mn1 N2 C16 -72.5(4) . . . . ? O1 Mn1 N3 N4 160.1(5) . . . . ? O2 Mn1 N3 N4 64.2(5) . . . . ? N2 Mn1 N3 N4 -26.8(5) . . . . ? N1 Mn1 N3 N4 -109.4(5) . . . . ? Mn1 N3 N4 N5 141(7) . . . . ? C15 N1 C1 C2 179.6(5) . . . . ? Mn1 N1 C1 C2 -4.4(9) . . . . ? N1 C1 C2 C7 172.0(6) . . . . ? N1 C1 C2 C3 -11.1(9) . . . . ? Mn1 O1 C3 C4 -157.7(4) . . . . ? Mn1 O1 C3 C2 21.8(8) . . . . ? C7 C2 C3 O1 179.8(5) . . . . ? C1 C2 C3 O1 3.0(8) . . . . ? C7 C2 C3 C4 -0.7(8) . . . . ? C1 C2 C3 C4 -177.4(5) . . . . ? O1 C3 C4 C5 179.9(5) . . . . ? C2 C3 C4 C5 0.3(8) . . . . ? O1 C3 C4 C17 -0.5(8) . . . . ? C2 C3 C4 C17 179.9(5) . . . . ? C3 C4 C5 C6 -1.6(8) . . . . ? C17 C4 C5 C6 178.8(5) . . . . ? C4 C5 C6 C7 3.1(8) . . . . ? C4 C5 C6 C21 179.9(5) . . . . ? C5 C6 C7 C2 -3.3(9) . . . . ? C21 C6 C7 C2 179.9(5) . . . . ? C3 C2 C7 C6 2.3(9) . . . . ? C1 C2 C7 C6 179.2(6) . . . . ? C16 N2 C8 C9 176.5(5) . . . . ? Mn1 N2 C8 C9 4.7(8) . . . . ? N2 C8 C9 C10 1.5(9) . . . . ? N2 C8 C9 C14 179.4(6) . . . . ? Mn1 O2 C10 C11 -179.6(4) . . . . ? Mn1 O2 C10 C9 0.8(8) . . . . ? C14 C9 C10 O2 177.9(5) . . . . ? C8 C9 C10 O2 -4.3(9) . . . . ? C14 C9 C10 C11 -1.8(9) . . . . ? C8 C9 C10 C11 176.0(5) . . . . ? O2 C10 C11 C12 -175.8(5) . . . . ? C9 C10 C11 C12 3.9(8) . . . . ? O2 C10 C11 C25 3.3(8) . . . . ? C9 C10 C11 C25 -177.0(5) . . . . ? C10 C11 C12 C13 -3.3(9) . . . . ? C25 C11 C12 C13 177.6(6) . . . . ? C11 C12 C13 C14 0.3(10) . . . . ? C11 C12 C13 C29 -179.3(6) . . . . ? C12 C13 C14 C9 2.0(9) . . . . ? C29 C13 C14 C9 -178.4(6) . . . . ? C10 C9 C14 C13 -1.3(9) . . . . ? C8 C9 C14 C13 -179.2(6) . . . . ? C1 N1 C15 C16 147.3(5) . . . . ? Mn1 N1 C15 C16 -29.2(6) . . . . ? C8 N2 C16 C15 143.6(5) . . . . ? Mn1 N2 C16 C15 -43.4(5) . . . . ? N1 C15 C16 N2 45.0(6) . . . . ? C5 C4 C17 C18 1.0(8) . . . . ? C3 C4 C17 C18 -178.6(6) . . . . ? C5 C4 C17 C20 -118.5(6) . . . . ? C3 C4 C17 C20 62.0(7) . . . . ? C5 C4 C17 C19 120.3(6) . . . . ? C3 C4 C17 C19 -59.3(7) . . . . ? C7 C6 C21 C23 -21.1(8) . . . . ? C5 C6 C21 C23 162.4(6) . . . . ? C7 C6 C21 C22 -139.8(6) . . . . ? C5 C6 C21 C22 43.6(7) . . . . ? C7 C6 C21 C24 99.0(7) . . . . ? C5 C6 C21 C24 -77.5(7) . . . . ? C12 C11 C25 C28 -2.4(8) . . . . ? C10 C11 C25 C28 178.5(5) . . . . ? C12 C11 C25 C27 -122.5(6) . . . . ? C10 C11 C25 C27 58.4(7) . . . . ? C12 C11 C25 C26 117.8(6) . . . . ? C10 C11 C25 C26 -61.3(7) . . . . ? C14 C13 C29 C32 1.9(10) . . . . ? C12 C13 C29 C32 -178.5(7) . . . . ? C14 C13 C29 C31 -119.9(7) . . . . ? C12 C13 C29 C31 59.6(9) . . . . ? C14 C13 C29 C30 121.5(7) . . . . ? C12 C13 C29 C30 -58.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.929 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.929 _refine_diff_density_max 0.479 _refine_diff_density_min -0.722 _refine_diff_density_rms 0.075