# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_SX181 #TrackingRef 'complex1_MnIII.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36.37 H58.48 Mn N2 O6.37' _chemical_formula_moiety 'C36.37 H58.48 Mn N2 O6.37' _chemical_formula_weight 680.65 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2+Z 3 1/2+X,-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 22.395(4) _cell_length_b 14.688(3) _cell_length_c 11.2482(19) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3700.0(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8111 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 25.40 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.222 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1466.64 _exptl_absorpt_coefficient_mu 0.402 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.700 _exptl_absorpt_correction_T_max 0.988 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 24034 _diffrn_reflns_av_R_equivalents 0.0612 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 3.32 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6498 _reflns_number_gt 5377 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0902 _refine_ls_number_restraints 74 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6498 _refine_ls_number_parameters 462 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.54 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2936 Friedel Pairs' _refine_ls_abs_structure_Flack -0.016(17) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Mn Mn 0.3368 0.7283 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.420448(16) 0.46654(3) 0.48107(5) 0.02320(12) Uani 1 4 d . . . O1 O 0.34551(8) 0.41135(12) 0.4972(2) 0.0225(4) Uani 1 4 d . . . O2 O 0.39144(9) 0.57084(14) 0.4041(2) 0.0335(6) Uani 1 4 d . . . N1 N 0.45761(10) 0.36919(16) 0.5795(2) 0.0247(6) Uani 1 4 d . . . N2 N 0.50160(9) 0.51958(15) 0.4903(3) 0.0338(6) Uani 1 4 d . . . C1 C 0.33155(12) 0.32679(18) 0.5250(2) 0.0179(7) Uani 1 4 d . . . C2 C 0.27305(11) 0.29271(17) 0.4966(3) 0.0180(6) Uani 1 4 d . . . C3 C 0.25896(13) 0.20620(19) 0.5352(3) 0.0190(6) Uani 1 4 d . . . H3 H 0.22027 0.18385 0.51653 0.0228 Uiso 1 4 calc R . . C4 C 0.29697(12) 0.1483(2) 0.5998(3) 0.0195(7) Uani 1 4 d . . . C5 C 0.35382(13) 0.1806(2) 0.6210(3) 0.0218(7) Uani 1 4 d . . . H5 H 0.38154 0.14297 0.66187 0.0261 Uiso 1 4 calc R . . C6 C 0.37186(12) 0.2678(2) 0.5839(3) 0.0202(7) Uani 1 4 d . . . C7 C 0.22844(12) 0.35156(19) 0.4272(3) 0.0197(6) Uani 1 4 d . . . C8 C 0.21250(12) 0.43805(19) 0.4963(3) 0.0244(7) Uani 1 4 d . . . H8A H 0.19258 0.42142 0.57078 0.0293 Uiso 1 4 calc R . . H8B H 0.18569 0.47587 0.44831 0.0293 Uiso 1 4 calc R . . H8C H 0.24902 0.4722 0.51404 0.0293 Uiso 1 4 calc R . . C9 C 0.25585(14) 0.3769(2) 0.3061(3) 0.0268(7) Uani 1 4 d . . . H9A H 0.26559 0.32122 0.2622 0.0322 Uiso 1 4 calc R . . H9B H 0.2923 0.41253 0.31875 0.0322 Uiso 1 4 calc R . . H9C H 0.22712 0.41303 0.26042 0.0322 Uiso 1 4 calc R . . C10 C 0.17032(12) 0.3004(2) 0.4024(3) 0.0262(7) Uani 1 4 d . . . H10A H 0.15119 0.28433 0.47792 0.0314 Uiso 1 4 calc R . . H10B H 0.17905 0.24487 0.35747 0.0314 Uiso 1 4 calc R . . H10C H 0.14346 0.33934 0.35608 0.0314 Uiso 1 4 calc R . . C11 C 0.27404(13) 0.0563(2) 0.6434(3) 0.0232(7) Uani 1 4 d . . . C12 C 0.21541(13) 0.0697(2) 0.7142(3) 0.0296(8) Uani 1 4 d . . . H12A H 0.18448 0.09384 0.66124 0.0355 Uiso 1 4 calc R . . H12B H 0.22229 0.11256 0.77947 0.0355 Uiso 1 4 calc R . . H12C H 0.20233 0.01102 0.74657 0.0355 Uiso 1 4 calc R . . C13 C 0.26139(16) -0.0060(2) 0.5365(3) 0.0332(8) Uani 1 4 d . . . H13A H 0.23036 0.02152 0.48663 0.0398 Uiso 1 4 calc R . . H13B H 0.24775 -0.06552 0.56487 0.0398 Uiso 1 4 calc R . . H13C H 0.29798 -0.0136 0.48977 0.0398 Uiso 1 4 calc R . . C14 C 0.31881(14) 0.0083(2) 0.7242(3) 0.0300(8) Uani 1 4 d . . . H14A H 0.30174 -0.04926 0.75212 0.0360 Uiso 1 4 calc R . . H14B H 0.32788 0.04731 0.79252 0.0360 Uiso 1 4 calc R . . H14C H 0.35558 -0.00391 0.6797 0.0360 Uiso 1 4 calc R . . C15 C 0.43202(13) 0.2952(2) 0.6122(3) 0.0252(7) Uani 1 4 d . . . H15 H 0.45489 0.25455 0.65958 0.0303 Uiso 1 4 calc R . . C16 C 0.51744(13) 0.3941(2) 0.6240(4) 0.0376(9) Uani 1 4 d . . . H16A H 0.54155 0.33876 0.6386 0.0451 Uiso 1 4 calc R . . H16B H 0.51403 0.42847 0.69943 0.0451 Uiso 1 4 calc R . . C17 C 0.54684(13) 0.4531(2) 0.5283(4) 0.0419(10) Uani 1 4 d . . . H17A H 0.58225 0.48475 0.56104 0.0503 Uiso 1 4 calc R . . H17B H 0.55966 0.41512 0.46029 0.0503 Uiso 1 4 calc R . . C18 C 0.51445(12) 0.6033(2) 0.4721(4) 0.0338(8) Uani 1 4 d . . . H18 H 0.55443 0.62144 0.48741 0.0406 Uiso 1 4 calc R . . C19 C 0.41459(12) 0.65298(19) 0.3961(3) 0.0244(7) Uani 1 4 d . . . C20 C 0.37923(13) 0.7248(2) 0.3481(3) 0.0237(7) Uani 1 4 d . . . C21 C 0.40448(13) 0.8099(2) 0.3411(3) 0.0233(7) Uani 1 4 d . . . H21 H 0.38091 0.85749 0.30839 0.0280 Uiso 1 4 calc R . . C22 C 0.46325(13) 0.8321(2) 0.3792(3) 0.0235(7) Uani 1 4 d . . . C23 C 0.49659(13) 0.7619(2) 0.4209(3) 0.0277(7) Uani 1 4 d . . . H23 H 0.53662 0.77329 0.44461 0.0332 Uiso 1 4 calc R . . C24 C 0.47392(13) 0.6727(2) 0.4305(3) 0.0278(8) Uani 1 4 d . . . C25 C 0.31509(13) 0.7062(2) 0.3060(3) 0.0266(7) Uani 1 4 d . . . C26 C 0.27686(13) 0.6744(2) 0.4128(3) 0.0339(8) Uani 1 4 d . . . H26A H 0.23592 0.66261 0.38615 0.0407 Uiso 1 4 calc R . . H26B H 0.27654 0.7219 0.47394 0.0407 Uiso 1 4 calc R . . H26C H 0.29391 0.61841 0.44598 0.0407 Uiso 1 4 calc R . . C27 C 0.31465(14) 0.6347(2) 0.2081(3) 0.0326(8) Uani 1 4 d . . . H27A H 0.27332 0.6209 0.18584 0.0391 Uiso 1 4 calc R . . H27B H 0.33414 0.57911 0.23682 0.0391 Uiso 1 4 calc R . . H27C H 0.33621 0.65789 0.13863 0.0391 Uiso 1 4 calc R . . C28 C 0.28510(14) 0.7919(2) 0.2563(4) 0.0368(9) Uani 1 4 d . . . H28A H 0.28244 0.83815 0.31887 0.0442 Uiso 1 4 calc R . . H28B H 0.24489 0.77674 0.22819 0.0442 Uiso 1 4 calc R . . H28C H 0.3088 0.81569 0.18993 0.0442 Uiso 1 4 calc R . . C29 C 0.48521(14) 0.9309(2) 0.3712(3) 0.0266(7) Uani 1 4 d . . . C30 C 0.44343(14) 0.9932(2) 0.4424(3) 0.0330(8) Uani 1 4 d . . . H30A H 0.44197 0.97269 0.52526 0.0396 Uiso 1 4 calc R . . H30B H 0.40324 0.99089 0.40808 0.0396 Uiso 1 4 calc R . . H30C H 0.45839 1.05589 0.43941 0.0396 Uiso 1 4 calc R . . C31 C 0.48601(18) 0.9620(2) 0.2410(3) 0.0379(9) Uani 1 4 d . . . H31A H 0.50221 1.02388 0.23615 0.0455 Uiso 1 4 calc R . . H31B H 0.44525 0.96138 0.20933 0.0455 Uiso 1 4 calc R . . H31C H 0.51109 0.92062 0.19435 0.0455 Uiso 1 4 calc R . . C32 C 0.54813(14) 0.9408(2) 0.4231(4) 0.0370(9) Uani 1 4 d . . . H32A H 0.56108 1.00434 0.41657 0.0443 Uiso 1 4 calc R . . H32B H 0.57581 0.90166 0.37908 0.0443 Uiso 1 4 calc R . . H32C H 0.54774 0.92272 0.50699 0.0443 Uiso 1 4 calc R . . O3 O 0.44291(11) 0.40552(17) 0.3140(2) 0.0487(7) Uani 1 4 d . . . O4A O 0.51801(16) 0.3241(3) 0.2577(5) 0.0426(12) Uani 0.627(5) 4 d PDU A 1 O4B O 0.5029(3) 0.3265(6) 0.1969(6) 0.0459(17) Uani 0.373(5) 4 d PDU A 2 C33 C 0.46148(13) 0.3335(2) 0.2731(3) 0.0377(8) Uani 1 4 d DU . . C34 C 0.42045(9) 0.25223(14) 0.2670(2) 0.0570(11) Uani 1 4 d DU A . H34A H 0.4427 0.19932 0.23781 0.0684 Uiso 0.627(5) 4 calc PR A 1 H34B H 0.3873 0.26542 0.21282 0.0684 Uiso 0.627(5) 4 calc PR A 1 H34C H 0.40469 0.23914 0.34649 0.0684 Uiso 0.627(5) 4 calc PR A 1 H34D H 0.44019 0.20289 0.2235 0.0684 Uiso 0.373(5) 4 calc PR A 2 H34E H 0.38354 0.26926 0.22587 0.0684 Uiso 0.373(5) 4 calc PR A 2 H34F H 0.41097 0.23172 0.34775 0.0684 Uiso 0.373(5) 4 calc PR A 2 O5 O 0.41153(9) 0.54387(14) 0.6682(2) 0.0505(8) Uani 1 4 d R . . H5O H 0.43914 0.57565 0.69384 0.0606 Uiso 1 4 calc R . . C35 C 0.35641(18) 0.5795(4) 0.7033(4) 0.0731(15) Uani 1 4 d . . . H35A H 0.32653 0.53078 0.70452 0.0877 Uiso 1 4 calc R . . H35B H 0.34401 0.62682 0.64707 0.0877 Uiso 1 4 calc R . . H35C H 0.36004 0.60593 0.78301 0.0877 Uiso 1 4 calc R . . O6A O 0.5777(4) 0.1701(4) 0.3187(9) 0.146(4) Uani 0.627(5) 4 d PDU A 1 H6AO H 0.55863 0.21795 0.29969 0.1754 Uiso 0.627(5) 4 calc PR A 1 C36A C 0.6065(6) 0.1982(7) 0.4263(10) 0.121(5) Uani 0.627(5) 4 d PDU A 1 H36A H 0.57786 0.19576 0.49209 0.1452 Uiso 0.627(5) 4 calc PR A 1 H36B H 0.62126 0.2606 0.4172 0.1452 Uiso 0.627(5) 4 calc PR A 1 H36C H 0.64007 0.15738 0.44319 0.1452 Uiso 0.627(5) 4 calc PR A 1 O6B O 0.5623(4) 0.1744(6) 0.1941(7) 0.070(3) Uani 0.373(5) 4 d PDU A 2 H6BO H 0.54273 0.22402 0.19423 0.0836 Uiso 0.373(5) 4 calc PR A 2 C36B C 0.6172(4) 0.2043(8) 0.1414(11) 0.069(3) Uani 0.373(5) 4 d PDU A 2 H36D H 0.63296 0.15627 0.08971 0.0824 Uiso 0.373(5) 4 calc PR A 2 H36E H 0.64627 0.21778 0.20411 0.0824 Uiso 0.373(5) 4 calc PR A 2 H36F H 0.60993 0.25935 0.09428 0.0824 Uiso 0.373(5) 4 calc PR A 2 O7B O 0.5518(3) 0.2031(5) 0.4435(6) 0.047(2) Uani 0.373(5) 4 d PDU A 2 H7BO H 0.55482 0.19507 0.36883 0.0568 Uiso 0.373(5) 4 calc PR A 2 C37B C 0.6120(4) 0.1799(10) 0.4751(17) 0.064(4) Uani 0.373(5) 4 d PDU A 2 H37A H 0.61564 0.17769 0.56192 0.0772 Uiso 0.373(5) 4 calc PR A 2 H37B H 0.63937 0.22583 0.44335 0.0772 Uiso 0.373(5) 4 calc PR A 2 H37C H 0.62201 0.12015 0.44177 0.0772 Uiso 0.373(5) 4 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.01184(19) 0.0153(2) 0.0425(3) -0.00085(17) -0.0021(2) 0.0049(3) O1 0.0161(9) 0.0170(10) 0.0343(13) -0.0014(8) -0.0032(10) 0.0062(11) O2 0.0157(10) 0.0203(11) 0.0646(16) -0.0061(9) -0.0106(11) 0.0095(11) N1 0.0131(13) 0.0178(14) 0.0432(18) 0.0003(10) -0.0037(12) 0.0026(12) N2 0.0144(11) 0.0198(14) 0.067(2) 0.0005(10) -0.0004(17) 0.0082(16) C1 0.0170(14) 0.0150(14) 0.0216(18) -0.0026(12) 0.0043(11) -0.0018(11) C2 0.0178(13) 0.0183(13) 0.0180(17) 0.0002(11) 0.0022(13) -0.0035(14) C3 0.0152(15) 0.0210(15) 0.0208(17) -0.0016(13) 0.0007(12) -0.0022(13) C4 0.0171(15) 0.0195(15) 0.0220(18) -0.0015(12) 0.0040(13) -0.0031(13) C5 0.0199(15) 0.0209(16) 0.0246(18) -0.0003(13) 0.0003(13) 0.0028(13) C6 0.0145(14) 0.0209(15) 0.0253(18) 0.0005(12) 0.0006(13) 0.0008(13) C7 0.0161(14) 0.0223(16) 0.0208(16) -0.0002(12) -0.0044(12) 0.0033(13) C8 0.0172(13) 0.0250(15) 0.0310(19) 0.0046(11) -0.0011(14) 0.0042(16) C9 0.0250(16) 0.0321(17) 0.0234(18) 0.0032(14) -0.0026(14) 0.0036(14) C10 0.0213(16) 0.0280(17) 0.029(2) -0.0002(13) -0.0045(14) 0.0060(15) C11 0.0229(16) 0.0233(16) 0.0232(19) -0.0035(13) -0.0003(14) 0.0021(13) C12 0.0277(17) 0.0272(17) 0.034(2) -0.0004(14) 0.0015(15) 0.0053(15) C13 0.045(2) 0.0250(17) 0.0299(19) -0.0126(16) -0.0012(16) 0.0017(14) C14 0.0259(17) 0.0255(17) 0.039(2) -0.0029(14) 0.0030(15) 0.0120(15) C15 0.0225(17) 0.0194(16) 0.034(2) 0.0001(13) -0.0034(14) 0.0020(14) C16 0.0186(16) 0.0242(18) 0.070(3) -0.0005(14) -0.0113(17) 0.0067(18) C17 0.0114(16) 0.0306(19) 0.084(3) -0.0018(14) -0.0080(16) 0.0128(18) C18 0.0132(13) 0.0236(15) 0.065(2) -0.0045(12) -0.0040(18) 0.0067(19) C19 0.0192(15) 0.0164(16) 0.038(2) -0.0044(13) 0.0014(14) 0.0050(14) C20 0.0206(16) 0.0208(16) 0.0298(19) 0.0007(13) 0.0004(13) 0.0018(14) C21 0.0199(16) 0.0212(16) 0.029(2) 0.0007(13) 0.0042(14) 0.0050(14) C22 0.0231(16) 0.0194(16) 0.0279(18) -0.0018(13) 0.0068(14) -0.0002(14) C23 0.0182(15) 0.0229(17) 0.042(2) -0.0044(13) -0.0013(14) 0.0043(15) C24 0.0182(15) 0.0216(16) 0.044(2) -0.0032(13) -0.0013(14) 0.0033(14) C25 0.0227(16) 0.0227(16) 0.034(2) 0.0020(14) -0.0033(14) 0.0024(14) C26 0.0195(16) 0.040(2) 0.042(2) 0.0009(14) -0.0027(15) 0.0069(17) C27 0.0275(17) 0.0277(18) 0.043(2) -0.0016(15) -0.0086(17) 0.0034(16) C28 0.0285(19) 0.0250(17) 0.057(3) 0.0006(14) -0.0162(17) 0.0072(17) C29 0.0273(17) 0.0195(16) 0.033(2) -0.0041(13) 0.0069(14) -0.0001(14) C30 0.0319(17) 0.0258(17) 0.041(2) -0.0040(15) 0.0025(15) -0.0046(14) C31 0.053(2) 0.0216(17) 0.039(2) -0.0031(16) 0.0138(18) 0.0057(15) C32 0.0315(19) 0.0237(17) 0.056(2) -0.0086(15) 0.0056(17) -0.0001(16) O3 0.0563(16) 0.0399(14) 0.0500(16) 0.0174(12) 0.0157(13) 0.0044(13) O4A 0.0351(19) 0.038(2) 0.055(3) 0.0070(17) 0.006(2) 0.008(2) O4B 0.048(3) 0.035(3) 0.055(4) -0.002(3) 0.023(3) -0.000(3) C33 0.0331(15) 0.0358(16) 0.0442(19) 0.0002(14) 0.0083(15) 0.0054(15) C34 0.050(2) 0.050(2) 0.071(3) -0.0160(18) 0.002(2) 0.010(2) O5 0.0277(13) 0.0355(15) 0.088(2) 0.0093(11) -0.0195(13) -0.0259(14) C35 0.054(3) 0.095(4) 0.070(3) -0.028(3) 0.021(3) -0.028(3) O6A 0.152(7) 0.060(4) 0.226(11) 0.024(4) -0.086(6) -0.009(5) C36A 0.123(8) 0.035(5) 0.205(12) -0.005(5) -0.078(7) 0.012(6) O6B 0.077(5) 0.060(5) 0.071(6) 0.009(4) -0.021(5) 0.002(4) C36B 0.057(6) 0.073(7) 0.076(8) 0.009(6) -0.024(6) 0.003(6) O7B 0.035(4) 0.058(5) 0.048(5) 0.013(3) -0.011(3) 0.005(3) C37B 0.037(5) 0.055(7) 0.101(8) -0.004(5) -0.012(7) 0.003(8) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2013)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Mn1 O1 1.8725(19) yes . . Mn1 O2 1.876(2) yes . . Mn1 N1 1.990(3) yes . . Mn1 N2 1.980(2) yes . . Mn1 O3 2.142(3) yes . . O1 C1 1.318(3) yes . . O2 C19 1.316(3) yes . . N1 C15 1.283(4) yes . . N1 C16 1.477(4) yes . . N2 C17 1.470(4) yes . . N2 C18 1.279(4) yes . . C1 C2 1.438(4) yes . . C1 C6 1.416(4) yes . . C2 C3 1.379(4) yes . . C2 C7 1.535(4) yes . . C3 C4 1.406(4) yes . . C4 C5 1.380(4) yes . . C4 C11 1.526(4) yes . . C5 C6 1.406(4) yes . . C6 C15 1.442(4) yes . . C7 C8 1.532(4) yes . . C7 C9 1.539(4) yes . . C7 C10 1.528(4) yes . . C11 C12 1.548(4) yes . . C11 C13 1.538(5) yes . . C11 C14 1.525(4) yes . . C16 C17 1.531(5) yes . . C18 C24 1.443(4) yes . . C19 C20 1.426(4) yes . . C19 C24 1.414(4) yes . . C20 C21 1.374(4) yes . . C20 C25 1.537(4) yes . . C21 C22 1.422(4) yes . . C22 C23 1.357(4) yes . . C22 C29 1.536(4) yes . . C23 C24 1.409(4) yes . . C25 C26 1.547(5) yes . . C25 C27 1.522(5) yes . . C25 C28 1.533(4) yes . . C29 C30 1.535(5) yes . . C29 C31 1.534(5) yes . . C29 C32 1.532(5) yes . . O3 C33 1.226(4) yes . . O4A C33 1.285(5) yes . . O4B C33 1.268(8) yes . . C33 C34 1.508(4) yes . . O5 C35 1.398(5) yes . . O6A C36A 1.432(15) yes . . O6B C36B 1.435(13) yes . . O7B C37B 1.436(12) yes . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15 0.950 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18 0.950 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C34 H34D 0.980 no . . C34 H34E 0.980 no . . C34 H34F 0.980 no . . O5 H5O 0.827 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . O6A H6AO 0.850 no . . C36A H36A 0.980 no . . C36A H36B 0.980 no . . C36A H36C 0.980 no . . O6B H6BO 0.850 no . . C36B H36D 0.980 no . . C36B H36E 0.980 no . . C36B H36F 0.980 no . . O7B H7BO 0.851 no . . C37B H37A 0.980 no . . C37B H37B 0.980 no . . C37B H37C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Mn1 O2 95.04(9) yes . . . O1 Mn1 N1 90.57(9) yes . . . O1 Mn1 N2 171.08(13) yes . . . O1 Mn1 O3 96.56(10) yes . . . O2 Mn1 N1 171.16(10) yes . . . O2 Mn1 N2 91.18(10) yes . . . O2 Mn1 O3 91.05(10) yes . . . N1 Mn1 N2 82.52(10) yes . . . N1 Mn1 O3 95.10(10) yes . . . N2 Mn1 O3 89.70(12) yes . . . Mn1 O1 C1 130.04(17) yes . . . Mn1 O2 C19 130.07(19) yes . . . Mn1 N1 C15 125.6(2) yes . . . Mn1 N1 C16 112.95(19) yes . . . C15 N1 C16 121.2(3) yes . . . Mn1 N2 C17 112.74(18) yes . . . Mn1 N2 C18 125.20(19) yes . . . C17 N2 C18 122.0(2) yes . . . O1 C1 C2 119.4(2) yes . . . O1 C1 C6 122.4(2) yes . . . C2 C1 C6 118.1(2) yes . . . C1 C2 C3 117.3(2) yes . . . C1 C2 C7 120.7(2) yes . . . C3 C2 C7 122.0(2) yes . . . C2 C3 C4 125.6(3) yes . . . C3 C4 C5 116.1(3) yes . . . C3 C4 C11 119.9(2) yes . . . C5 C4 C11 124.1(3) yes . . . C4 C5 C6 121.8(3) yes . . . C1 C6 C5 120.9(3) yes . . . C1 C6 C15 121.9(3) yes . . . C5 C6 C15 117.2(3) yes . . . C2 C7 C8 111.1(2) yes . . . C2 C7 C9 109.1(2) yes . . . C2 C7 C10 111.7(2) yes . . . C8 C7 C9 110.0(2) yes . . . C8 C7 C10 107.5(2) yes . . . C9 C7 C10 107.3(2) yes . . . C4 C11 C12 109.8(2) yes . . . C4 C11 C13 109.7(3) yes . . . C4 C11 C14 112.3(2) yes . . . C12 C11 C13 108.7(3) yes . . . C12 C11 C14 108.1(3) yes . . . C13 C11 C14 108.2(3) yes . . . N1 C15 C6 126.2(3) yes . . . N1 C16 C17 107.0(3) yes . . . N2 C17 C16 106.5(2) yes . . . N2 C18 C24 126.1(3) yes . . . O2 C19 C20 119.0(3) yes . . . O2 C19 C24 122.6(3) yes . . . C20 C19 C24 118.3(3) yes . . . C19 C20 C21 117.8(3) yes . . . C19 C20 C25 120.3(3) yes . . . C21 C20 C25 121.9(3) yes . . . C20 C21 C22 124.9(3) yes . . . C21 C22 C23 116.1(3) yes . . . C21 C22 C29 119.7(3) yes . . . C23 C22 C29 124.2(3) yes . . . C22 C23 C24 122.3(3) yes . . . C18 C24 C19 122.4(3) yes . . . C18 C24 C23 117.1(3) yes . . . C19 C24 C23 120.5(3) yes . . . C20 C25 C26 109.4(3) yes . . . C20 C25 C27 110.6(2) yes . . . C20 C25 C28 112.1(2) yes . . . C26 C25 C27 110.4(3) yes . . . C26 C25 C28 106.8(3) yes . . . C27 C25 C28 107.5(3) yes . . . C22 C29 C30 109.8(3) yes . . . C22 C29 C31 109.9(3) yes . . . C22 C29 C32 111.2(3) yes . . . C30 C29 C31 109.2(3) yes . . . C30 C29 C32 107.8(3) yes . . . C31 C29 C32 109.0(3) yes . . . Mn1 O3 C33 140.4(3) yes . . . O3 C33 O4A 118.5(4) yes . . . O3 C33 O4B 124.9(5) yes . . . O3 C33 C34 119.6(3) yes . . . O4A C33 C34 120.6(3) yes . . . O4B C33 C34 110.5(5) yes . . . C2 C3 H3 117.215 no . . . H3 C3 C4 117.217 no . . . C4 C5 H5 119.074 no . . . H5 C5 C6 119.088 no . . . C7 C8 H8A 109.472 no . . . C7 C8 H8B 109.468 no . . . C7 C8 H8C 109.475 no . . . H8A C8 H8B 109.465 no . . . H8A C8 H8C 109.475 no . . . H8B C8 H8C 109.471 no . . . C7 C9 H9A 109.476 no . . . C7 C9 H9B 109.477 no . . . C7 C9 H9C 109.471 no . . . H9A C9 H9B 109.467 no . . . H9A C9 H9C 109.472 no . . . H9B C9 H9C 109.465 no . . . C7 C10 H10A 109.469 no . . . C7 C10 H10B 109.468 no . . . C7 C10 H10C 109.465 no . . . H10A C10 H10B 109.470 no . . . H10A C10 H10C 109.479 no . . . H10B C10 H10C 109.477 no . . . C11 C12 H12A 109.479 no . . . C11 C12 H12B 109.469 no . . . C11 C12 H12C 109.479 no . . . H12A C12 H12B 109.466 no . . . H12A C12 H12C 109.469 no . . . H12B C12 H12C 109.466 no . . . C11 C13 H13A 109.469 no . . . C11 C13 H13B 109.471 no . . . C11 C13 H13C 109.483 no . . . H13A C13 H13B 109.461 no . . . H13A C13 H13C 109.472 no . . . H13B C13 H13C 109.471 no . . . C11 C14 H14A 109.473 no . . . C11 C14 H14B 109.467 no . . . C11 C14 H14C 109.470 no . . . H14A C14 H14B 109.473 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.471 no . . . N1 C15 H15 116.895 no . . . C6 C15 H15 116.912 no . . . N1 C16 H16A 110.329 no . . . N1 C16 H16B 110.317 no . . . H16A C16 H16B 108.570 no . . . H16A C16 C17 110.318 no . . . H16B C16 C17 110.314 no . . . N2 C17 H17A 110.425 no . . . N2 C17 H17B 110.418 no . . . C16 C17 H17A 110.429 no . . . C16 C17 H17B 110.418 no . . . H17A C17 H17B 108.636 no . . . N2 C18 H18 116.949 no . . . H18 C18 C24 116.940 no . . . C20 C21 H21 117.564 no . . . H21 C21 C22 117.548 no . . . C22 C23 H23 118.849 no . . . H23 C23 C24 118.846 no . . . C25 C26 H26A 109.476 no . . . C25 C26 H26B 109.468 no . . . C25 C26 H26C 109.474 no . . . H26A C26 H26B 109.472 no . . . H26A C26 H26C 109.473 no . . . H26B C26 H26C 109.464 no . . . C25 C27 H27A 109.471 no . . . C25 C27 H27B 109.470 no . . . C25 C27 H27C 109.473 no . . . H27A C27 H27B 109.474 no . . . H27A C27 H27C 109.469 no . . . H27B C27 H27C 109.470 no . . . C25 C28 H28A 109.468 no . . . C25 C28 H28B 109.467 no . . . C25 C28 H28C 109.469 no . . . H28A C28 H28B 109.478 no . . . H28A C28 H28C 109.474 no . . . H28B C28 H28C 109.471 no . . . C29 C30 H30A 109.474 no . . . C29 C30 H30B 109.464 no . . . C29 C30 H30C 109.477 no . . . H30A C30 H30B 109.470 no . . . H30A C30 H30C 109.473 no . . . H30B C30 H30C 109.468 no . . . C29 C31 H31A 109.474 no . . . C29 C31 H31B 109.472 no . . . C29 C31 H31C 109.467 no . . . H31A C31 H31B 109.474 no . . . H31A C31 H31C 109.467 no . . . H31B C31 H31C 109.474 no . . . C29 C32 H32A 109.471 no . . . C29 C32 H32B 109.469 no . . . C29 C32 H32C 109.474 no . . . H32A C32 H32B 109.469 no . . . H32A C32 H32C 109.468 no . . . H32B C32 H32C 109.477 no . . . C33 C34 H34A 109.474 no . . . C33 C34 H34B 109.462 no . . . C33 C34 H34C 109.470 no . . . C33 C34 H34D 109.475 no . . . C33 C34 H34E 109.464 no . . . C33 C34 H34F 109.470 no . . . H34A C34 H34B 109.468 no . . . H34A C34 H34C 109.478 no . . . H34B C34 H34C 109.476 no . . . H34D C34 H34E 109.466 no . . . H34D C34 H34F 109.472 no . . . H34E C34 H34F 109.481 no . . . H5O O5 C35 110.531 no . . . O5 C35 H35A 109.474 no . . . O5 C35 H35B 109.476 no . . . O5 C35 H35C 109.473 no . . . H35A C35 H35B 109.464 no . . . H35A C35 H35C 109.473 no . . . H35B C35 H35C 109.467 no . . . H6AO O6A C36A 101.575 no . . . O6A C36A H36A 109.467 no . . . O6A C36A H36B 109.468 no . . . O6A C36A H36C 109.474 no . . . H36A C36A H36B 109.464 no . . . H36A C36A H36C 109.474 no . . . H36B C36A H36C 109.481 no . . . H6BO O6B C36B 100.343 no . . . O6B C36B H36D 109.474 no . . . O6B C36B H36E 109.479 no . . . O6B C36B H36F 109.474 no . . . H36D C36B H36E 109.467 no . . . H36D C36B H36F 109.465 no . . . H36E C36B H36F 109.468 no . . . H7BO O7B C37B 97.833 no . . . O7B C37B H37A 109.477 no . . . O7B C37B H37B 109.477 no . . . O7B C37B H37C 109.481 no . . . H37A C37B H37B 109.462 no . . . H37A C37B H37C 109.467 no . . . H37B C37B H37C 109.463 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Mn1 O2 C19 156.7(2) no . . . . O2 Mn1 O1 C1 166.1(2) no . . . . O1 Mn1 N1 C15 10.2(2) no . . . . O1 Mn1 N1 C16 -163.71(15) no . . . . N1 Mn1 O1 C1 -20.7(2) no . . . . O1 Mn1 O3 C33 -79.0(3) no . . . . O3 Mn1 O1 C1 74.5(2) no . . . . O2 Mn1 N2 C17 -169.7(2) no . . . . O2 Mn1 N2 C18 14.0(3) no . . . . N2 Mn1 O2 C19 -16.9(2) no . . . . O2 Mn1 O3 C33 -174.2(3) no . . . . O3 Mn1 O2 C19 -106.7(2) no . . . . N1 Mn1 N2 C17 16.6(2) no . . . . N1 Mn1 N2 C18 -159.8(3) no . . . . N2 Mn1 N1 C15 -175.5(2) no . . . . N2 Mn1 N1 C16 10.62(16) no . . . . N1 Mn1 O3 C33 12.2(3) no . . . . O3 Mn1 N1 C15 -86.5(2) no . . . . O3 Mn1 N1 C16 99.65(15) no . . . . N2 Mn1 O3 C33 94.6(3) no . . . . O3 Mn1 N2 C17 -78.6(2) no . . . . O3 Mn1 N2 C18 105.0(3) no . . . . Mn1 O1 C1 C2 -160.73(16) no . . . . Mn1 O1 C1 C6 20.2(4) no . . . . Mn1 O2 C19 C20 -170.22(17) no . . . . Mn1 O2 C19 C24 11.5(4) no . . . . Mn1 N1 C15 C6 0.4(4) no . . . . Mn1 N1 C16 C17 -33.8(3) no . . . . C15 N1 C16 C17 152.0(3) no . . . . C16 N1 C15 C6 173.8(3) no . . . . Mn1 N2 C17 C16 -38.6(3) no . . . . Mn1 N2 C18 C24 -6.5(6) no . . . . C17 N2 C18 C24 177.5(3) no . . . . C18 N2 C17 C16 137.8(3) no . . . . O1 C1 C2 C3 -175.3(2) no . . . . O1 C1 C2 C7 4.1(4) no . . . . O1 C1 C6 C5 174.6(2) no . . . . O1 C1 C6 C15 -3.0(4) no . . . . C2 C1 C6 C5 -4.4(4) no . . . . C2 C1 C6 C15 177.9(2) no . . . . C6 C1 C2 C3 3.8(4) no . . . . C6 C1 C2 C7 -176.8(2) no . . . . C1 C2 C3 C4 -0.1(4) no . . . . C1 C2 C7 C8 -62.3(3) no . . . . C1 C2 C7 C9 59.1(3) no . . . . C1 C2 C7 C10 177.6(2) no . . . . C3 C2 C7 C8 117.1(3) no . . . . C3 C2 C7 C9 -121.5(3) no . . . . C3 C2 C7 C10 -3.1(4) no . . . . C7 C2 C3 C4 -179.5(2) no . . . . C2 C3 C4 C5 -2.9(4) no . . . . C2 C3 C4 C11 176.2(3) no . . . . C3 C4 C5 C6 2.3(4) no . . . . C3 C4 C11 C12 -52.8(3) no . . . . C3 C4 C11 C13 66.6(3) no . . . . C3 C4 C11 C14 -173.1(2) no . . . . C5 C4 C11 C12 126.2(3) no . . . . C5 C4 C11 C13 -114.3(3) no . . . . C5 C4 C11 C14 6.0(4) no . . . . C11 C4 C5 C6 -176.8(2) no . . . . C4 C5 C6 C1 1.4(4) no . . . . C4 C5 C6 C15 179.1(2) no . . . . C1 C6 C15 N1 -6.9(5) no . . . . C5 C6 C15 N1 175.3(3) no . . . . N1 C16 C17 N2 45.5(3) no . . . . N2 C18 C24 C19 -4.8(6) no . . . . N2 C18 C24 C23 177.5(3) no . . . . O2 C19 C20 C21 179.8(3) no . . . . O2 C19 C20 C25 -0.2(4) no . . . . O2 C19 C24 C18 2.8(5) no . . . . O2 C19 C24 C23 -179.6(3) no . . . . C20 C19 C24 C18 -175.5(3) no . . . . C20 C19 C24 C23 2.1(5) no . . . . C24 C19 C20 C21 -1.8(4) no . . . . C24 C19 C20 C25 178.2(3) no . . . . C19 C20 C21 C22 -0.5(5) no . . . . C19 C20 C25 C26 62.3(3) no . . . . C19 C20 C25 C27 -59.5(4) no . . . . C19 C20 C25 C28 -179.4(3) no . . . . C21 C20 C25 C26 -117.6(3) no . . . . C21 C20 C25 C27 120.5(3) no . . . . C21 C20 C25 C28 0.6(4) no . . . . C25 C20 C21 C22 179.5(3) no . . . . C20 C21 C22 C23 2.6(5) no . . . . C20 C21 C22 C29 -177.5(3) no . . . . C21 C22 C23 C24 -2.3(5) no . . . . C21 C22 C29 C30 57.6(4) no . . . . C21 C22 C29 C31 -62.5(3) no . . . . C21 C22 C29 C32 176.7(2) no . . . . C23 C22 C29 C30 -122.4(3) no . . . . C23 C22 C29 C31 117.5(3) no . . . . C23 C22 C29 C32 -3.3(4) no . . . . C29 C22 C23 C24 177.8(3) no . . . . C22 C23 C24 C18 177.8(3) no . . . . C22 C23 C24 C19 0.0(5) no . . . . Mn1 O3 C33 O4A -92.7(4) no . . . . Mn1 O3 C33 O4B -133.3(3) no . . . . Mn1 O3 C33 C34 74.1(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Mn1 C6 3.323(3) no . . Mn1 C24 3.305(3) no . . O1 C7 2.875(3) no . . O1 C8 3.004(3) no . . O1 C9 2.984(4) no . . O1 C15 2.888(4) no . . O2 C18 2.898(4) no . . O2 C21 3.594(4) no . . O2 C25 2.845(4) no . . O2 C26 2.984(4) no . . O2 C27 2.949(4) no . . N1 C1 2.955(4) no . . N1 C33 3.486(5) no . . N2 C19 2.959(4) no . . C1 C4 2.861(4) no . . C1 C8 3.144(4) no . . C1 C9 3.078(4) no . . C2 C5 2.818(4) no . . C3 C6 2.740(4) no . . C3 C8 3.588(4) no . . C3 C9 3.596(4) no . . C3 C10 2.844(4) no . . C3 C12 3.004(4) no . . C3 C13 3.117(4) no . . C5 C13 3.564(4) no . . C5 C14 2.892(4) no . . C15 C17 3.590(4) no . . C16 C18 3.516(5) no . . C17 O3 3.423(4) no . . C19 C22 2.854(4) no . . C19 C26 3.106(4) no . . C19 C27 3.091(4) no . . C20 C23 2.806(4) no . . C21 C24 2.737(4) no . . C21 C26 3.575(4) no . . C21 C27 3.593(4) no . . C21 C28 2.851(4) no . . C21 C30 3.051(4) no . . C21 C31 3.097(5) no . . C23 C31 3.577(5) no . . C23 C32 2.870(4) no . . Mn1 O5 2.400(3) no . . Mn1 C35 3.326(5) no . . O1 O5 3.111(3) no . . O1 C35 3.397(5) no . . O2 O5 3.031(4) no . . O2 C35 3.458(5) no . . N1 O5 2.940(3) no . . N1 O7B 3.569(7) no . . N2 O4B 3.244(8) no . 4_665 N2 O5 2.864(4) no . . C14 C36B 3.560(12) no . 4_655 C15 O7B 3.552(7) no . . C16 C19 3.488(5) no . 4_665 C16 C24 3.589(5) no . 4_665 C16 O5 3.273(4) no . . C16 O7B 3.548(8) no . . C18 O4A 3.463(7) no . 4_665 C18 O4B 2.759(8) no . 4_665 C18 C33 3.552(6) no . 4_665 C18 O5 3.308(4) no . . C19 C16 3.488(5) no . 4_664 C19 O5 3.455(4) no . . C19 C36B 3.537(12) no . 4_665 C20 C36B 3.460(12) no . 4_665 C21 C36B 3.419(12) no . 4_665 C22 O6B 3.590(8) no . 4_665 C22 C36B 3.497(12) no . 4_665 C23 O4B 3.364(8) no . 4_665 C23 O6B 3.472(8) no . 4_665 C23 C36B 3.590(11) no . 4_665 C24 C16 3.589(5) no . 4_664 C24 O4B 3.041(8) no . 4_665 C24 O5 3.561(4) no . . C31 O6B 3.595(9) no . 1_565 O4A C18 3.463(7) no . 4_664 O4A O5 2.695(5) no . 4_664 O4A C35 3.208(6) no . 4_664 O4A O6A 2.716(9) no . . O4A C36A 3.308(12) no . . O4B N2 3.244(8) no . 4_664 O4B C18 2.759(8) no . 4_664 O4B C23 3.364(8) no . 4_664 O4B C24 3.041(8) no . 4_664 O4B O5 2.720(8) no . 4_664 O4B C35 3.440(9) no . 4_664 O4B O6B 2.599(12) no . . O4B C36B 3.187(13) no . . O4B O7B 3.489(10) no . . C33 C18 3.552(6) no . 4_664 C33 O5 3.567(4) no . 4_664 C33 O6A 3.578(8) no . . C33 O6B 3.369(9) no . . C33 O7B 3.381(7) no . . C34 O6B 3.474(9) no . . O5 Mn1 2.400(3) no . . O5 O1 3.111(3) no . . O5 O2 3.031(4) no . . O5 N1 2.940(3) no . . O5 N2 2.864(4) no . . O5 C16 3.273(4) no . . O5 C18 3.308(4) no . . O5 C19 3.455(4) no . . O5 C24 3.561(4) no . . O5 O4A 2.695(5) no . 4_665 O5 O4B 2.720(8) no . 4_665 O5 C33 3.567(4) no . 4_665 C35 Mn1 3.326(5) no . . C35 O1 3.397(5) no . . C35 O2 3.458(5) no . . C35 O4A 3.208(6) no . 4_665 C35 O4B 3.440(9) no . 4_665 C35 C36B 3.304(13) no . 4_665 O6A O4A 2.716(9) no . . O6A C33 3.578(8) no . . C36A O4A 3.308(12) no . . O6B C22 3.590(8) no . 4_664 O6B C23 3.472(8) no . 4_664 O6B C31 3.595(9) no . 1_545 O6B O4B 2.599(12) no . . O6B C33 3.369(9) no . . O6B C34 3.474(9) no . . O6B O7B 2.846(10) no . . O6B C37B 3.352(19) no . . C36B C14 3.560(12) no . 4_654 C36B C19 3.537(12) no . 4_664 C36B C20 3.460(12) no . 4_664 C36B C21 3.419(12) no . 4_664 C36B C22 3.497(12) no . 4_664 C36B C23 3.590(11) no . 4_664 C36B O4B 3.187(13) no . . C36B C35 3.304(13) no . 4_664 O7B N1 3.569(7) no . . O7B C15 3.552(7) no . . O7B C16 3.548(8) no . . O7B O4B 3.489(10) no . . O7B C33 3.381(7) no . . O7B O6B 2.846(10) no . . C37B O6B 3.352(19) no . . Mn1 H9B 3.4927 no . . Mn1 H16B 3.2768 no . . Mn1 H17B 3.2163 no . . O1 H8A 3.5266 no . . O1 H8C 2.3461 no . . O1 H9A 3.4557 no . . O1 H9B 2.3342 no . . O1 H26C 3.3040 no . . O1 H34C 3.3208 no . . O1 H34F 3.4548 no . . O2 H9B 3.3554 no . . O2 H26B 3.4873 no . . O2 H26C 2.3411 no . . O2 H27B 2.2809 no . . O2 H27C 3.4760 no . . N1 H17A 3.2734 no . . N1 H17B 2.7340 no . . N1 H34C 3.4525 no . . N1 H34F 3.4584 no . . N2 H16A 3.2617 no . . N2 H16B 2.7211 no . . C1 H3 3.2600 no . . C1 H5 3.3035 no . . C1 H8A 3.4472 no . . C1 H8C 2.8272 no . . C1 H9A 3.3056 no . . C1 H9B 2.7822 no . . C1 H15 3.3237 no . . C1 H34C 2.8935 no . . C1 H34F 3.0147 no . . C2 H8A 2.7418 no . . C2 H8B 3.3705 no . . C2 H8C 2.6978 no . . C2 H9A 2.6751 no . . C2 H9B 2.6993 no . . C2 H9C 3.3526 no . . C2 H10A 2.7399 no . . C2 H10B 2.7157 no . . C2 H10C 3.3750 no . . C2 H34C 3.4874 no . . C3 H5 3.2293 no . . C3 H8A 3.5161 no . . C3 H9A 3.5080 no . . C3 H10A 2.7490 no . . C3 H10B 2.7427 no . . C3 H12A 2.7414 no . . C3 H12B 3.1804 no . . C3 H13A 2.8402 no . . C3 H13C 3.3834 no . . H3 C5 3.2139 no . . H3 C7 2.6668 no . . H3 H8A 3.5962 no . . H3 C10 2.4147 no . . H3 H10A 2.1818 no . . H3 H10B 2.2037 no . . H3 H10C 3.3811 no . . H3 C11 2.6454 no . . H3 C12 2.7869 no . . H3 H12A 2.2449 no . . H3 H12B 3.1378 no . . H3 C13 2.9448 no . . H3 H13A 2.4185 no . . H3 H13C 3.3956 no . . C4 H12A 2.7317 no . . C4 H12B 2.6747 no . . C4 H12C 3.3585 no . . C4 H13A 2.7043 no . . C4 H13B 3.3512 no . . C4 H13C 2.6807 no . . C4 H14A 3.3708 no . . C4 H14B 2.7157 no . . C4 H14C 2.7433 no . . C5 H12B 3.5850 no . . C5 H13C 3.4471 no . . C5 H14B 2.8094 no . . C5 H14C 2.7900 no . . C5 H15 2.5476 no . . C5 H34C 3.4019 no . . C5 H34F 3.4132 no . . H5 C11 2.7312 no . . H5 H13C 3.5409 no . . H5 C14 2.5251 no . . H5 H14A 3.4923 no . . H5 H14B 2.3618 no . . H5 H14C 2.2433 no . . H5 C15 2.5666 no . . H5 H15 2.3206 no . . C6 H34C 2.8012 no . . C6 H34F 2.8463 no . . C8 H9A 3.3604 no . . C8 H9B 2.7061 no . . C8 H9C 2.6985 no . . C8 H10A 2.6506 no . . C8 H10B 3.3243 no . . C8 H10C 2.6420 no . . C8 H26A 3.5622 no . . C8 H26C 3.2653 no . . H8A C9 3.3609 no . . H8A H9C 3.5778 no . . H8A C10 2.6441 no . . H8A H10A 2.4504 no . . H8A H10B 3.5459 no . . H8A H10C 2.9147 no . . H8B C9 2.6720 no . . H8B H9A 3.5699 no . . H8B H9B 2.9478 no . . H8B H9C 2.4858 no . . H8B C10 2.6503 no . . H8B H10A 2.9365 no . . H8B H10B 3.5466 no . . H8B H10C 2.4479 no . . H8B C26 3.5816 no . . H8B H26A 3.0459 no . . H8B H26C 3.2028 no . . H8C C9 2.7298 no . . H8C H9B 2.5560 no . . H8C H9C 3.0223 no . . H8C C10 3.3237 no . . H8C H10A 3.5468 no . . H8C H10C 3.5431 no . . H8C C26 3.2407 no . . H8C H26A 3.1587 no . . H8C H26C 2.4917 no . . C9 H10A 3.3279 no . . C9 H10B 2.6554 no . . C9 H10C 2.6372 no . . C9 H27B 3.5363 no . . C9 H34B 3.5282 no . . C9 H34E 3.3899 no . . H9A C10 2.6709 no . . H9A H10A 3.5700 no . . H9A H10B 2.4823 no . . H9A H10C 2.9439 no . . H9A H34B 2.8999 no . . H9A H34C 3.4722 no . . H9A H34E 2.7797 no . . H9B C10 3.3255 no . . H9B H10B 3.5618 no . . H9B H10C 3.5274 no . . H9B H26C 3.3457 no . . H9B C27 3.5275 no . . H9B H27A 3.4326 no . . H9B H27B 2.7774 no . . H9B O3 3.3749 no . . H9B H34B 3.2581 no . . H9B H34C 3.5942 no . . H9B H34E 3.1137 no . . H9C C10 2.6277 no . . H9C H10A 3.5285 no . . H9C H10B 2.9071 no . . H9C H10C 2.4165 no . . H9C H27A 3.3311 no . . H9C H27B 3.4301 no . . H10A H12A 3.5547 no . . C12 H13A 2.6762 no . . C12 H13B 2.6993 no . . C12 H13C 3.3593 no . . C12 H14A 2.6402 no . . C12 H14B 2.6886 no . . C12 H14C 3.3424 no . . H12A C13 2.6618 no . . H12A H13A 2.4580 no . . H12A H13B 2.9430 no . . H12A H13C 3.5597 no . . H12A C14 3.3360 no . . H12A H14A 3.5155 no . . H12B C13 3.3568 no . . H12B H13A 3.5596 no . . H12B C14 2.7210 no . . H12B H14A 2.9849 no . . H12B H14B 2.5557 no . . H12C C13 2.7196 no . . H12C H13A 2.9945 no . . H12C H13B 2.5447 no . . H12C C14 2.6210 no . . H12C H14A 2.3967 no . . H12C H14B 2.9081 no . . H12C H14C 3.5203 no . . C13 H14A 2.6654 no . . C13 H14B 3.3353 no . . C13 H14C 2.6544 no . . H13A C14 3.3316 no . . H13A H14A 3.5432 no . . H13A H14C 3.5665 no . . H13B C14 2.6304 no . . H13B H14A 2.4403 no . . H13B H14B 3.5389 no . . H13B H14C 2.8842 no . . H13C C14 2.6967 no . . H13C H14A 2.9983 no . . H13C H14B 3.5841 no . . H13C H14C 2.4997 no . . C15 H16A 2.5525 no . . C15 H16B 2.8584 no . . C15 H34C 3.1596 no . . C15 H34F 3.1524 no . . H15 C16 2.5151 no . . H15 H16A 2.3135 no . . H15 H16B 2.9122 no . . H16A H17A 2.4880 no . . H16A H17B 2.3335 no . . H16B H17A 2.3325 no . . H16B H17B 2.8841 no . . C17 H18 2.5202 no . . H17A C18 2.5173 no . . H17A H18 2.2594 no . . H17B C18 2.9460 no . . H17B H18 3.0480 no . . H17B O3 3.0923 no . . H17B O4A 2.8016 no . . H17B O4B 3.4767 no . . H17B C33 3.2715 no . . C18 H23 2.5650 no . . H18 C19 3.3281 no . . H18 C23 2.5480 no . . H18 H23 2.3163 no . . C19 H21 3.2506 no . . C19 H23 3.2998 no . . C19 H26B 3.3688 no . . C19 H26C 2.8065 no . . C19 H27B 2.7631 no . . C19 H27C 3.3877 no . . C20 H26A 3.3643 no . . C20 H26B 2.7008 no . . C20 H26C 2.7029 no . . C20 H27A 3.3594 no . . C20 H27B 2.6769 no . . C20 H27C 2.7286 no . . C20 H28A 2.7528 no . . C20 H28B 3.3841 no . . C20 H28C 2.7266 no . . C21 H23 3.2252 no . . C21 H26B 3.4803 no . . C21 H27C 3.5368 no . . C21 H28A 2.7757 no . . C21 H28C 2.7368 no . . C21 H30A 3.2731 no . . C21 H30B 2.7632 no . . C21 H31B 2.8250 no . . C21 H31C 3.3271 no . . H21 C23 3.2072 no . . H21 C25 2.6667 no . . H21 H26B 3.5913 no . . H21 C28 2.4238 no . . H21 H28A 2.2266 no . . H21 H28B 3.3911 no . . H21 H28C 2.1818 no . . H21 C29 2.6681 no . . H21 C30 2.8650 no . . H21 H30A 3.2686 no . . H21 H30B 2.3123 no . . H21 C31 2.9106 no . . H21 H31B 2.3762 no . . H21 H31C 3.3173 no . . C22 H30A 2.6822 no . . C22 H30B 2.7119 no . . C22 H30C 3.3585 no . . C22 H31A 3.3596 no . . C22 H31B 2.7239 no . . C22 H31C 2.6760 no . . C22 H32A 3.3735 no . . C22 H32B 2.7202 no . . C22 H32C 2.7241 no . . C23 H30A 3.5298 no . . C23 H31C 3.4694 no . . C23 H32B 2.7539 no . . C23 H32C 2.7981 no . . H23 C29 2.7147 no . . H23 H31C 3.5964 no . . H23 C32 2.4856 no . . H23 H32A 3.4520 no . . H23 H32B 2.2065 no . . H23 H32C 2.3177 no . . C26 H27A 2.6722 no . . C26 H27B 2.7425 no . . C26 H27C 3.3670 no . . C26 H28A 2.6305 no . . C26 H28B 2.6620 no . . C26 H28C 3.3325 no . . H26A C27 2.6996 no . . H26A H27A 2.4806 no . . H26A H27B 3.0272 no . . H26A H27C 3.5778 no . . H26A C28 2.6373 no . . H26A H28A 2.8820 no . . H26A H28B 2.4510 no . . H26A H28C 3.5483 no . . H26B C27 3.3633 no . . H26B H27A 3.5648 no . . H26B C28 2.6626 no . . H26B H28A 2.4445 no . . H26B H28B 2.9652 no . . H26B H28C 3.5532 no . . H26C C27 2.7261 no . . H26C H27A 2.9624 no . . H26C H27B 2.5846 no . . H26C C28 3.3299 no . . H26C H28A 3.5394 no . . H26C H28B 3.5517 no . . C27 H28A 3.3176 no . . C27 H28B 2.6167 no . . C27 H28C 2.6702 no . . H27A C28 2.6472 no . . H27A H28A 3.5303 no . . H27A H28B 2.4232 no . . H27A H28C 2.9697 no . . H27B C28 3.3204 no . . H27B H28B 3.5257 no . . H27B H28C 3.5602 no . . H27C C28 2.6339 no . . H27C H28A 3.5455 no . . H27C H28B 2.8714 no . . H27C H28C 2.4661 no . . C30 H31A 2.7053 no . . C30 H31B 2.6636 no . . C30 H31C 3.3495 no . . C30 H32A 2.6558 no . . C30 H32B 3.3325 no . . C30 H32C 2.6565 no . . H30A C31 3.3497 no . . H30A H31B 3.5583 no . . H30A C32 2.6816 no . . H30A H32A 2.9709 no . . H30A H32B 3.5744 no . . H30A H32C 2.4883 no . . H30B C31 2.6735 no . . H30B H31A 2.9812 no . . H30B H31B 2.4639 no . . H30B H31C 3.5607 no . . H30B C32 3.3315 no . . H30B H32A 3.5416 no . . H30B H32C 3.5655 no . . H30C C31 2.6953 no . . H30C H31A 2.5321 no . . H30C H31B 2.9515 no . . H30C H31C 3.5970 no . . H30C C32 2.6325 no . . H30C H32A 2.4348 no . . H30C H32B 3.5365 no . . H30C H32C 2.8996 no . . C31 H32A 2.6670 no . . C31 H32B 2.6912 no . . C31 H32C 3.3460 no . . H31A C32 2.6402 no . . H31A H32A 2.4370 no . . H31A H32B 2.9196 no . . H31A H32C 3.5395 no . . H31B C32 3.3442 no . . H31B H32A 3.5441 no . . H31C C32 2.7201 no . . H31C H32A 3.0022 no . . H31C H32B 2.5487 no . . O3 H34A 3.1477 no . . O3 H34B 2.6612 no . . O3 H34C 2.6149 no . . O3 H34D 3.1462 no . . O3 H34E 2.5994 no . . O3 H34F 2.6781 no . . O4A H34A 2.5007 no . . O4A H34B 3.0930 no . . O4A H34C 2.9991 no . . O4B H34D 2.3151 no . . O4B H34E 2.8217 no . . O4B H34F 3.0098 no . . H5O H35A 2.6094 no . . H5O H35B 2.3196 no . . H5O H35C 2.0837 no . . H6AO H36A 2.2305 no . . H6AO H36B 2.0265 no . . H6AO H36C 2.5929 no . . H6BO H36D 2.5408 no . . H6BO H36E 2.3232 no . . H6BO H36F 1.9489 no . . H7BO H37A 2.5764 no . . H7BO H37B 2.1194 no . . H7BO H37C 2.0367 no . . Mn1 H5O 2.9106 no . . Mn1 H35A 3.4105 no . . Mn1 H35B 3.4582 no . . O1 H9C 3.3784 no . 2_555 O1 H35A 2.9491 no . . O1 H35B 3.5861 no . . O2 H16A 3.5965 no . 4_664 O2 H16B 3.1277 no . 4_664 O2 H5O 3.4302 no . . O2 H35B 3.0450 no . . O2 H36F 3.2859 no . 4_665 N1 H5O 3.3200 no . . N2 H16B 3.3772 no . 4_664 N2 H5O 2.8070 no . . C1 H9A 3.4435 no . 2_555 C1 H9C 3.2161 no . 2_555 C2 H9A 3.1382 no . 2_555 C2 H9C 3.4537 no . 2_555 C3 H9A 3.1105 no . 2_555 C3 H12B 3.2160 no . 2_554 H3 H9A 3.4362 no . 2_555 H3 H12B 3.1403 no . 2_554 H3 H14B 3.3961 no . 2_554 H3 H34B 3.4805 no . 2_555 H3 H34E 3.5388 no . 2_555 C4 H9A 3.4279 no . 2_555 C4 H10B 3.2709 no . 2_555 C5 H10B 2.9164 no . 2_555 C5 H10C 3.5253 no . 2_555 C5 H31C 3.4705 no . 4_665 C5 H32B 3.5170 no . 4_665 H5 H10B 2.9870 no . 2_555 H5 C30 3.5849 no . 1_545 H5 H30A 3.2323 no . 1_545 H5 H30C 3.2954 no . 1_545 H5 C31 3.4595 no . 4_665 H5 H31C 2.6053 no . 4_665 H5 C32 3.5541 no . 4_665 H5 H32B 2.7040 no . 4_665 C6 H10B 3.2991 no . 2_555 C6 H10C 3.2554 no . 2_555 C8 H9A 3.4829 no . 2_555 C8 H9C 3.2848 no . 2_555 C8 H17A 3.2132 no . 3_465 C8 H27A 3.4437 no . 2_555 C8 H27B 3.5641 no . 2_555 H8A C9 2.9616 no . 2_555 H8A H9A 2.7712 no . 2_555 H8A H9B 2.8127 no . 2_555 H8A H9C 2.7927 no . 2_555 H8A H17A 2.8313 no . 3_465 H8A H18 3.2936 no . 3_465 H8A C27 3.4959 no . 2_555 H8A H27A 3.2929 no . 2_555 H8A H27B 3.0349 no . 2_555 H8A H34B 3.3171 no . 2_555 H8A H34E 3.3082 no . 2_555 H8B C17 3.4010 no . 3_465 H8B H17A 2.7035 no . 3_465 H8B H17B 3.2478 no . 3_465 H8B H18 3.2981 no . 3_465 H8B H27A 3.5382 no . 2_555 H8B H27C 3.4599 no . 2_555 H8B C35 3.2863 no . 2_554 H8B H35A 2.8714 no . 2_554 H8B H35C 2.8557 no . 2_554 H8C C9 3.5732 no . 2_555 H8C H9A 3.5800 no . 2_555 H8C H9C 2.9532 no . 2_555 H8C C27 3.5344 no . 2_555 H8C H27A 2.9589 no . 2_555 H8C H27B 3.4948 no . 2_555 H8C C35 3.5779 no . . H8C H35A 2.8886 no . . H8C H35B 3.4529 no . . C9 H8A 2.9616 no . 2_554 C9 H8C 3.5732 no . 2_554 C9 H35A 3.1337 no . 2_554 H9A C1 3.4435 no . 2_554 H9A C2 3.1382 no . 2_554 H9A C3 3.1105 no . 2_554 H9A H3 3.4362 no . 2_554 H9A C4 3.4279 no . 2_554 H9A C8 3.4829 no . 2_554 H9A H8A 2.7712 no . 2_554 H9A H8C 3.5800 no . 2_554 H9A H12B 3.0829 no . 2_554 H9B H8A 2.8127 no . 2_554 H9B H35A 3.4278 no . 2_554 H9C O1 3.3784 no . 2_554 H9C C1 3.2161 no . 2_554 H9C C2 3.4537 no . 2_554 H9C C8 3.2848 no . 2_554 H9C H8A 2.7927 no . 2_554 H9C H8C 2.9532 no . 2_554 H9C C35 3.1450 no . 2_554 H9C H35A 2.1978 no . 2_554 H9C H35C 3.4500 no . 2_554 C10 H18 2.9943 no . 3_465 C10 H23 3.2192 no . 3_465 H10A C18 3.4797 no . 3_465 H10A H18 2.5734 no . 3_465 H10A C23 3.5859 no . 3_465 H10A H23 2.7276 no . 3_465 H10A H32B 3.3983 no . 3_465 H10A H34B 2.7931 no . 2_555 H10A H34E 2.9039 no . 2_555 H10B C4 3.2709 no . 2_554 H10B C5 2.9164 no . 2_554 H10B H5 2.9870 no . 2_554 H10B C6 3.2991 no . 2_554 H10B H12B 3.0706 no . 2_554 H10B H14B 2.9963 no . 2_554 H10B H23 3.3476 no . 3_465 H10B H32B 3.1681 no . 3_465 H10C C5 3.5253 no . 2_554 H10C C6 3.2554 no . 2_554 H10C C15 3.2871 no . 2_554 H10C H15 3.3597 no . 2_554 H10C C18 3.2803 no . 3_465 H10C H18 2.5474 no . 3_465 H10C H23 3.0746 no . 3_465 H10C H35A 3.3563 no . 2_554 C12 H13A 3.3716 no . 2_555 C12 H13C 3.3460 no . 2_555 C12 H28A 3.5988 no . 2_545 H12A H31B 3.5382 no . 2_545 H12A H32C 3.5281 no . 3_465 H12A C34 3.5143 no . 2_555 H12A H34A 3.3547 no . 2_555 H12A H34B 3.0450 no . 2_555 H12A H34C 3.5895 no . 2_555 H12A H34D 3.2941 no . 2_555 H12A H34E 3.0802 no . 2_555 H12B C3 3.2160 no . 2_555 H12B H3 3.1403 no . 2_555 H12B H9A 3.0829 no . 2_555 H12B H10B 3.0706 no . 2_555 H12B C13 3.3944 no . 2_555 H12B H13A 2.8883 no . 2_555 H12B H13C 3.0390 no . 2_555 H12B H34B 3.4098 no . 2_555 H12B H34C 3.4802 no . 2_555 H12B H34E 3.3583 no . 2_555 H12B H34F 3.5439 no . 2_555 H12C C13 3.3699 no . 2_555 H12C H13A 3.0963 no . 2_555 H12C H13C 2.7594 no . 2_555 H12C H21 3.0073 no . 2_545 H12C C28 3.2321 no . 2_545 H12C H28A 2.6879 no . 2_545 H12C H28C 2.9494 no . 2_545 H12C H30B 2.9962 no . 2_545 H12C H31B 3.4103 no . 2_545 C13 H12B 3.3944 no . 2_554 C13 H12C 3.3699 no . 2_554 C13 H14A 3.5544 no . 2_554 C13 H14B 3.4842 no . 2_554 C13 H28A 3.3846 no . 1_545 C13 H28C 3.5088 no . 2_545 C13 H30B 3.4899 no . 1_545 C13 H36D 3.2909 no . 4_655 H13A C12 3.3716 no . 2_554 H13A H12B 2.8883 no . 2_554 H13A H12C 3.0963 no . 2_554 H13A C14 3.1569 no . 2_554 H13A H14A 2.9250 no . 2_554 H13A H14B 2.5713 no . 2_554 H13A H28A 3.4893 no . 1_545 H13A H36C 3.3514 no . 3_455 H13A H37C 3.2361 no . 3_455 H13B H26B 3.3483 no . 1_545 H13B C28 3.0919 no . 2_545 H13B H28A 3.2034 no . 1_545 H13B H28A 3.2591 no . 2_545 H13B H28B 2.9614 no . 2_545 H13B H28C 2.5743 no . 2_545 H13B H36C 3.0837 no . 3_455 H13B H36D 2.9986 no . 4_655 H13B H37A 3.3866 no . 3_455 H13B H37C 3.2389 no . 3_455 H13C C12 3.3460 no . 2_554 H13C H12B 3.0390 no . 2_554 H13C H12C 2.7594 no . 2_554 H13C H14A 3.5224 no . 2_554 H13C H21 3.3462 no . 1_545 H13C H28A 2.9254 no . 1_545 H13C C30 3.3021 no . 1_545 H13C H30A 3.2555 no . 1_545 H13C H30B 2.5309 no . 1_545 H13C H36D 2.8367 no . 4_655 C14 H13A 3.1569 no . 2_555 C14 H28A 3.5389 no . 2_545 C14 H30A 3.5898 no . 1_545 C14 H32A 3.4575 no . 4_665 C14 H32B 3.2178 no . 4_665 C14 H36C 3.5835 no . 4_655 C14 H36D 3.0493 no . 4_655 C14 H36E 3.4192 no . 4_655 C14 H37C 3.3628 no . 4_655 H14A C13 3.5544 no . 2_555 H14A H13A 2.9250 no . 2_555 H14A H13C 3.5224 no . 2_555 H14A C28 3.0373 no . 2_545 H14A H28A 2.6177 no . 2_545 H14A H28B 2.7739 no . 2_545 H14A H28C 3.2484 no . 2_545 H14A O6A 3.3165 no . 4_655 H14A C36A 3.5839 no . 4_655 H14A H36C 2.9731 no . 4_655 H14A C36B 3.1675 no . 4_655 H14A H36D 2.8189 no . 4_655 H14A H36E 2.7882 no . 4_655 H14A H37C 2.9242 no . 4_655 H14B H3 3.3961 no . 2_555 H14B H10B 2.9963 no . 2_555 H14B C13 3.4842 no . 2_555 H14B H13A 2.5713 no . 2_555 H14B C32 3.1464 no . 4_665 H14B H32A 2.9507 no . 4_665 H14B H32B 2.4823 no . 4_665 H14B H36C 3.5251 no . 4_655 H14B H37C 3.1824 no . 4_655 H14C C30 3.3160 no . 1_545 H14C H30A 2.6228 no . 1_545 H14C H30B 3.2372 no . 1_545 H14C H31A 3.2607 no . 4_665 H14C H31C 3.2310 no . 4_665 H14C H32A 3.2530 no . 4_665 H14C H32B 3.1058 no . 4_665 H14C O6A 3.2610 no . 4_655 H14C O6B 3.1117 no . 4_655 H14C C36B 3.0368 no . 4_655 H14C H36D 2.4695 no . 4_655 H14C H36E 3.1536 no . 4_655 H14C H37C 3.4433 no . 4_655 C15 H10C 3.2871 no . 2_555 C15 H31C 3.5387 no . 4_665 H15 H10C 3.3597 no . 2_555 H15 C22 3.3286 no . 4_665 H15 C23 3.1435 no . 4_665 H15 H23 3.2376 no . 4_665 H15 C31 3.5649 no . 4_665 H15 H31C 2.7117 no . 4_665 H15 H32B 3.4399 no . 4_665 H15 H36A 3.4466 no . . H15 O7B 3.3445 no . . C16 H27B 3.5795 no . 4_665 C16 H27C 3.3694 no . 4_665 C16 H5O 3.2864 no . . C16 H36A 3.5386 no . . H16A O2 3.5965 no . 4_665 H16A C19 3.0613 no . 4_665 H16A C20 3.0939 no . 4_665 H16A C21 3.3789 no . 4_665 H16A C24 3.3055 no . 4_665 H16A C27 3.3369 no . 4_665 H16A H27B 3.2289 no . 4_665 H16A H27C 2.7380 no . 4_665 H16A C36A 3.4761 no . . H16A H36A 2.7908 no . . H16A H36B 3.2721 no . . H16A O7B 2.9729 no . . H16A C37B 3.3639 no . . H16A H37A 3.0156 no . . H16A H37B 3.5176 no . . H16B O2 3.1277 no . 4_665 H16B N2 3.3772 no . 4_665 H16B C18 3.1669 no . 4_665 H16B C19 2.9803 no . 4_665 H16B C24 3.0056 no . 4_665 H16B H27B 3.4280 no . 4_665 H16B O3 2.9219 no . 4_665 H16B O5 2.8750 no . . H16B H5O 2.7368 no . . C17 H8B 3.4010 no . 3_565 C17 H27B 3.5816 no . 4_665 C17 H27C 3.3254 no . 4_665 C17 H5O 3.5385 no . . C17 H35C 3.5660 no . 4_664 C17 H36B 3.5126 no . . H17A C8 3.2132 no . 3_565 H17A H8A 2.8313 no . 3_565 H17A H8B 2.7035 no . 3_565 H17A C27 3.3382 no . 4_665 H17A H27B 2.8801 no . 4_665 H17A H27C 2.9130 no . 4_665 H17A O3 3.3187 no . 4_665 H17B H8B 3.2478 no . 3_565 H17B H27C 3.2576 no . 4_665 H17B O5 3.4017 no . 4_664 H17B H5O 3.0003 no . 4_664 H17B C35 3.4487 no . 4_664 H17B H35C 2.7029 no . 4_664 H17B H6AO 3.4133 no . . H17B C36A 3.3765 no . . H17B H36A 3.2673 no . . H17B H36B 2.6998 no . . H17B O7B 3.1246 no . . H17B H7BO 3.3936 no . . H17B H37B 3.3095 no . . C18 H10A 3.4797 no . 3_565 C18 H10C 3.2803 no . 3_565 C18 H16B 3.1669 no . 4_664 C18 H5O 3.0383 no . . H18 H8A 3.2936 no . 3_565 H18 H8B 3.2981 no . 3_565 H18 C10 2.9943 no . 3_565 H18 H10A 2.5734 no . 3_565 H18 H10C 2.5474 no . 3_565 H18 O4A 3.5378 no . 4_665 H18 O4B 2.7904 no . 4_665 H18 C33 3.3003 no . 4_665 H18 H34B 3.3005 no . 4_665 H18 H34E 3.4207 no . 4_665 H18 H5O 3.5370 no . . C19 H16A 3.0613 no . 4_664 C19 H16B 2.9803 no . 4_664 C19 H5O 3.5785 no . . C19 H35B 3.2577 no . . C19 H36F 2.6319 no . 4_665 C20 H16A 3.0939 no . 4_664 C20 H36D 3.2422 no . 4_665 C20 H36F 2.7895 no . 4_665 C20 H37A 3.5250 no . 4_664 C21 H16A 3.3789 no . 4_664 C21 H36D 2.9614 no . 4_665 C21 H36F 3.0412 no . 4_665 C21 H37A 3.1777 no . 4_664 H21 H12C 3.0073 no . 2_564 H21 H13C 3.3462 no . 1_565 H21 H36D 3.1860 no . 4_665 H21 H37A 2.8211 no . 4_664 C22 H15 3.3286 no . 4_664 C22 H36D 3.2063 no . 4_665 C22 H36F 3.2161 no . 4_665 C23 H10A 3.5859 no . 3_565 C23 H15 3.1435 no . 4_664 C23 H6BO 3.2043 no . 4_665 C23 H36F 3.0967 no . 4_665 H23 C10 3.2192 no . 3_565 H23 H10A 2.7276 no . 3_565 H23 H10B 3.3476 no . 3_565 H23 H10C 3.0746 no . 3_565 H23 H15 3.2376 no . 4_664 H23 O4B 3.3143 no . 4_665 H23 H34A 3.3545 no . 4_665 H23 H34B 3.5111 no . 4_665 H23 H34D 3.1989 no . 4_665 H23 H6BO 3.3231 no . 4_665 C24 H16A 3.3055 no . 4_664 C24 H16B 3.0056 no . 4_664 C24 H5O 3.3784 no . . C24 H6BO 3.3532 no . 4_665 C24 H36F 2.8139 no . 4_665 C25 H37A 3.5854 no . 4_664 C26 H27A 3.3632 no . 2_555 C26 H27C 3.5948 no . 2_555 C26 H35B 3.1132 no . . C26 H35C 3.5414 no . 2_554 C26 H36F 3.3974 no . 4_665 C26 H37B 3.4275 no . 3_465 H26A H27A 3.4324 no . 2_555 H26A H27C 3.2679 no . 2_555 H26A C35 3.1613 no . 2_554 H26A H35A 3.1431 no . 2_554 H26A H35B 3.2730 no . 2_554 H26A H35C 2.5802 no . 2_554 H26A C36A 3.5757 no . 3_465 H26A H36B 2.8263 no . 3_465 H26A H36C 3.4655 no . 3_465 H26A H36E 3.3631 no . 3_465 H26A H37B 2.7882 no . 3_465 H26B H13B 3.3483 no . 1_565 H26B C27 3.5708 no . 2_555 H26B H27A 3.0214 no . 2_555 H26B H27C 3.2698 no . 2_555 H26B H28B 3.0096 no . 2_555 H26B H28C 3.3842 no . 2_555 H26B H35B 2.8330 no . . H26B H36B 3.5449 no . 3_465 H26B H36C 3.5503 no . 3_465 H26B C36B 3.2223 no . 4_665 H26B H36D 3.0009 no . 4_665 H26B H36E 3.2367 no . 4_665 H26B H36F 2.8935 no . 4_665 H26B H37B 3.1850 no . 3_465 H26C H27A 3.0899 no . 2_555 H26C C35 3.2657 no . . H26C H35A 3.2630 no . . H26C H35B 2.5279 no . . H26C H36F 3.2625 no . 4_665 C27 H8A 3.4959 no . 2_554 C27 H8C 3.5344 no . 2_554 C27 H16A 3.3369 no . 4_664 C27 H17A 3.3382 no . 4_664 C27 H26B 3.5708 no . 2_554 C27 H35A 3.5108 no . 2_554 C27 H37A 3.5691 no . 4_664 H27A C8 3.4437 no . 2_554 H27A H8A 3.2929 no . 2_554 H27A H8B 3.5382 no . 2_554 H27A H8C 2.9589 no . 2_554 H27A C26 3.3632 no . 2_554 H27A H26A 3.4324 no . 2_554 H27A H26B 3.0214 no . 2_554 H27A H26C 3.0899 no . 2_554 H27A C35 2.9747 no . 2_554 H27A H35A 2.6070 no . 2_554 H27A H35B 2.6650 no . 2_554 H27A H35C 3.1879 no . 2_554 H27B C8 3.5641 no . 2_554 H27B H8A 3.0349 no . 2_554 H27B H8C 3.4948 no . 2_554 H27B C16 3.5795 no . 4_664 H27B H16A 3.2289 no . 4_664 H27B H16B 3.4280 no . 4_664 H27B C17 3.5816 no . 4_664 H27B H17A 2.8801 no . 4_664 H27C H8B 3.4599 no . 2_554 H27C C16 3.3694 no . 4_664 H27C H16A 2.7380 no . 4_664 H27C C17 3.3254 no . 4_664 H27C H17A 2.9130 no . 4_664 H27C H17B 3.2576 no . 4_664 H27C C26 3.5948 no . 2_554 H27C H26A 3.2679 no . 2_554 H27C H26B 3.2698 no . 2_554 H27C C36A 3.4382 no . 4_664 H27C H36A 3.3228 no . 4_664 H27C H36B 2.9230 no . 4_664 H27C H36C 3.5323 no . 4_664 H27C C37B 3.2262 no . 4_664 H27C H37A 2.7820 no . 4_664 H27C H37B 2.8356 no . 4_664 C28 H12C 3.2321 no . 2_564 C28 H13B 3.0919 no . 2_564 C28 H14A 3.0373 no . 2_564 C28 H36E 3.1672 no . 3_465 C28 H37A 3.1495 no . 4_664 H28A C12 3.5988 no . 2_564 H28A H12C 2.6879 no . 2_564 H28A C13 3.3846 no . 1_565 H28A H13A 3.4893 no . 1_565 H28A H13B 3.2034 no . 1_565 H28A H13B 3.2591 no . 2_564 H28A H13C 2.9254 no . 1_565 H28A C14 3.5389 no . 2_564 H28A H14A 2.6177 no . 2_564 H28A H36C 3.4822 no . 3_465 H28A H36D 3.5885 no . 4_665 H28A H36E 3.4119 no . 3_465 H28B H13B 2.9614 no . 2_564 H28B H14A 2.7739 no . 2_564 H28B H26B 3.0096 no . 2_554 H28B H35B 3.1057 no . 2_554 H28B H35C 3.4924 no . 2_554 H28B H36B 3.5336 no . 3_465 H28B H36C 3.5065 no . 3_465 H28B C36B 3.0343 no . 3_465 H28B H36D 3.1109 no . 3_465 H28B H36E 2.2266 no . 3_465 H28B H36F 3.4183 no . 3_465 H28B H37B 3.3827 no . 3_465 H28C H12C 2.9494 no . 2_564 H28C C13 3.5088 no . 2_564 H28C H13B 2.5743 no . 2_564 H28C H14A 3.2484 no . 2_564 H28C H26B 3.3842 no . 2_554 H28C C36A 3.5262 no . 4_664 H28C H36A 3.3798 no . 4_664 H28C H36C 3.0283 no . 4_664 H28C C37B 2.9983 no . 4_664 H28C H37A 2.2240 no . 4_664 H28C H37B 3.0679 no . 4_664 H28C H37C 3.3288 no . 4_664 C30 H5 3.5849 no . 1_565 C30 H13C 3.3021 no . 1_565 C30 H14C 3.3160 no . 1_565 C30 H31A 3.5300 no . 4_675 C30 H31C 3.2663 no . 4_675 C30 H36D 3.2393 no . 4_665 H30A H5 3.2323 no . 1_565 H30A H13C 3.2555 no . 1_565 H30A C14 3.5898 no . 1_565 H30A H14C 2.6228 no . 1_565 H30A C31 3.0676 no . 4_675 H30A H31A 2.6818 no . 4_675 H30A H31B 3.4064 no . 4_675 H30A H31C 2.6792 no . 4_675 H30A O6B 2.8784 no . 4_665 H30A H6BO 3.4753 no . 4_665 H30A C36B 3.1972 no . 4_665 H30A H36D 2.6324 no . 4_665 H30B H12C 2.9962 no . 2_564 H30B C13 3.4899 no . 1_565 H30B H13C 2.5309 no . 1_565 H30B H14C 3.2372 no . 1_565 H30B H36D 3.0827 no . 4_665 H30C H5 3.2954 no . 1_565 H30C H31C 2.9681 no . 4_675 H30C C34 3.5774 no . 1_565 H30C H34A 3.1151 no . 1_565 H30C H34C 3.1278 no . 1_565 H30C H34D 3.2751 no . 1_565 H30C H34F 2.9767 no . 1_565 H30C O6A 3.4348 no . 1_565 H30C H36A 3.4249 no . 1_565 H30C O7B 3.0086 no . 1_565 H30C H7BO 3.0778 no . 1_565 C31 H5 3.4595 no . 4_664 C31 H15 3.5649 no . 4_664 C31 H30A 3.0676 no . 4_674 C31 H32C 3.2197 no . 4_674 H31A H14C 3.2607 no . 4_664 H31A C30 3.5300 no . 4_674 H31A H30A 2.6818 no . 4_674 H31A H32C 2.9173 no . 4_674 H31A H34A 2.9012 no . 1_565 H31A H34D 2.9770 no . 1_565 H31A O6A 2.8867 no . 1_565 H31A H6AO 3.1989 no . 1_565 H31A O6B 2.6308 no . 1_565 H31A H6BO 3.1125 no . 1_565 H31A H7BO 3.1524 no . 1_565 H31B H12A 3.5382 no . 2_564 H31B H12C 3.4103 no . 2_564 H31B H30A 3.4064 no . 4_674 H31B C32 3.5283 no . 4_674 H31B H32A 3.3343 no . 4_674 H31B H32C 2.8465 no . 4_674 H31B H34A 3.5100 no . 1_565 H31B H34D 3.5527 no . 1_565 H31B H36A 3.4009 no . 4_664 H31B C37B 3.5895 no . 4_664 H31B H37A 2.9633 no . 4_664 H31B H37C 3.5722 no . 4_664 H31C C5 3.4705 no . 4_664 H31C H5 2.6053 no . 4_664 H31C H14C 3.2310 no . 4_664 H31C C15 3.5387 no . 4_664 H31C H15 2.7117 no . 4_664 H31C C30 3.2663 no . 4_674 H31C H30A 2.6792 no . 4_674 H31C H30C 2.9681 no . 4_674 H31C H32C 3.3870 no . 4_674 H31C H36A 3.4736 no . 4_664 H31C H37A 3.5155 no . 4_664 C32 H5 3.5541 no . 4_664 C32 H14B 3.1464 no . 4_664 C32 H31B 3.5283 no . 4_675 C32 H37C 3.1178 no . 1_565 H32A C14 3.4575 no . 4_664 H32A H14B 2.9507 no . 4_664 H32A H14C 3.2530 no . 4_664 H32A H31B 3.3343 no . 4_675 H32A O6A 2.6977 no . 1_565 H32A H6AO 3.4023 no . 1_565 H32A C36A 3.0252 no . 1_565 H32A H36A 2.9610 no . 1_565 H32A H36C 2.8761 no . 1_565 H32A O6B 3.5357 no . 1_565 H32A O7B 2.9427 no . 1_565 H32A H7BO 2.8559 no . 1_565 H32A C37B 2.8946 no . 1_565 H32A H37A 3.2633 no . 1_565 H32A H37C 2.1990 no . 1_565 H32B C5 3.5170 no . 4_664 H32B H5 2.7040 no . 4_664 H32B H10A 3.3983 no . 3_565 H32B H10B 3.1681 no . 3_565 H32B C14 3.2178 no . 4_664 H32B H14B 2.4823 no . 4_664 H32B H14C 3.1058 no . 4_664 H32B H15 3.4399 no . 4_664 H32B H37C 3.4448 no . 1_565 H32C H12A 3.5281 no . 3_565 H32C C31 3.2197 no . 4_675 H32C H31A 2.9173 no . 4_675 H32C H31B 2.8465 no . 4_675 H32C H31C 3.3870 no . 4_675 H32C H34A 3.1622 no . 4_665 H32C H34D 3.0672 no . 4_665 H32C O6B 3.5406 no . 4_665 H32C H37C 3.4225 no . 1_565 O3 H16B 2.9219 no . 4_664 O3 H17A 3.3187 no . 4_664 O3 H5O 2.9803 no . 4_664 O4A H18 3.5378 no . 4_664 O4A H5O 1.8988 no . 4_664 O4A H35B 3.4084 no . 4_664 O4A H35C 2.9319 no . 4_664 O4A H6AO 1.8658 no . . O4A H36A 3.5071 no . . O4A H36B 3.0716 no . . O4B H18 2.7904 no . 4_664 O4B H23 3.3143 no . 4_664 O4B H5O 1.9366 no . 4_664 O4B H35B 3.5403 no . 4_664 O4B H35C 3.3677 no . 4_664 O4B H6BO 1.7495 no . . O4B H36E 3.5862 no . . O4B H36F 2.8366 no . . O4B H7BO 2.9694 no . . C33 H18 3.3003 no . 4_664 C33 H5O 2.7437 no . 4_664 C33 H6AO 2.7759 no . . C33 H6BO 2.5857 no . . C33 H7BO 3.1089 no . . C34 H12A 3.5143 no . 2_554 C34 H30C 3.5774 no . 1_545 C34 H6AO 3.1567 no . . C34 H6BO 2.8881 no . . C34 H7BO 3.3274 no . . H34A H12A 3.3547 no . 2_554 H34A H23 3.3545 no . 4_664 H34A H30C 3.1151 no . 1_545 H34A H31A 2.9012 no . 1_545 H34A H31B 3.5100 no . 1_545 H34A H32C 3.1622 no . 4_664 H34A O6A 3.1865 no . . H34A H6AO 2.7018 no . . H34B H3 3.4805 no . 2_554 H34B H8A 3.3171 no . 2_554 H34B H10A 2.7931 no . 2_554 H34B H12A 3.0450 no . 2_554 H34B H12B 3.4098 no . 2_554 H34B H18 3.3005 no . 4_664 H34B H23 3.5111 no . 4_664 H34C H12A 3.5895 no . 2_554 H34C H12B 3.4802 no . 2_554 H34C H30C 3.1278 no . 1_545 H34C H6AO 3.5013 no . . H34D H12A 3.2941 no . 2_554 H34D H23 3.1989 no . 4_664 H34D H30C 3.2751 no . 1_545 H34D H31A 2.9770 no . 1_545 H34D H31B 3.5527 no . 1_545 H34D H32C 3.0672 no . 4_664 H34D O6B 2.7855 no . . H34D H6BO 2.3405 no . . H34D O7B 3.5167 no . . H34D H7BO 3.0456 no . . H34E H3 3.5388 no . 2_554 H34E H8A 3.3082 no . 2_554 H34E H10A 2.9039 no . 2_554 H34E H12A 3.0802 no . 2_554 H34E H12B 3.3583 no . 2_554 H34E H18 3.4207 no . 4_664 H34F H12B 3.5439 no . 2_554 H34F H30C 2.9767 no . 1_545 H34F H6BO 3.4208 no . . H34F O7B 3.3584 no . . H34F H7BO 3.2748 no . . O5 H16B 2.8750 no . . O5 H17B 3.4017 no . 4_665 O5 H6BO 3.5718 no . 4_665 O5 H36F 3.0458 no . 4_665 H5O Mn1 2.9106 no . . H5O O2 3.4302 no . . H5O N1 3.3200 no . . H5O N2 2.8070 no . . H5O C16 3.2864 no . . H5O H16B 2.7368 no . . H5O C17 3.5385 no . . H5O H17B 3.0003 no . 4_665 H5O C18 3.0383 no . . H5O H18 3.5370 no . . H5O C19 3.5785 no . . H5O C24 3.3784 no . . H5O O3 2.9803 no . 4_665 H5O O4A 1.8988 no . 4_665 H5O O4B 1.9366 no . 4_665 H5O C33 2.7437 no . 4_665 H5O H6AO 3.2574 no . 4_665 H5O H6BO 2.9703 no . 4_665 H5O C36B 3.5193 no . 4_665 H5O H36E 3.5886 no . 4_665 H5O H36F 2.8871 no . 4_665 C35 H8B 3.2863 no . 2_555 C35 H8C 3.5779 no . . C35 H9C 3.1450 no . 2_555 C35 H17B 3.4487 no . 4_665 C35 H26A 3.1613 no . 2_555 C35 H26C 3.2657 no . . C35 H27A 2.9747 no . 2_555 C35 H36B 3.3989 no . 4_665 C35 H36E 2.9780 no . 4_665 C35 H36F 2.7703 no . 4_665 H35A Mn1 3.4105 no . . H35A O1 2.9491 no . . H35A H8B 2.8714 no . 2_555 H35A H8C 2.8886 no . . H35A C9 3.1337 no . 2_555 H35A H9B 3.4278 no . 2_555 H35A H9C 2.1978 no . 2_555 H35A H10C 3.3563 no . 2_555 H35A H26A 3.1431 no . 2_555 H35A H26C 3.2630 no . . H35A C27 3.5108 no . 2_555 H35A H27A 2.6070 no . 2_555 H35B Mn1 3.4582 no . . H35B O1 3.5861 no . . H35B O2 3.0450 no . . H35B H8C 3.4529 no . . H35B C19 3.2577 no . . H35B C26 3.1132 no . . H35B H26A 3.2730 no . 2_555 H35B H26B 2.8330 no . . H35B H26C 2.5279 no . . H35B H27A 2.6650 no . 2_555 H35B H28B 3.1057 no . 2_555 H35B O4A 3.4084 no . 4_665 H35B O4B 3.5403 no . 4_665 H35B H6AO 3.5916 no . 4_665 H35B H36B 3.5456 no . 4_665 H35B H6BO 3.3934 no . 4_665 H35B C36B 2.6287 no . 4_665 H35B H36D 3.2913 no . 4_665 H35B H36E 2.3809 no . 4_665 H35B H36F 2.0523 no . 4_665 H35C H8B 2.8557 no . 2_555 H35C H9C 3.4500 no . 2_555 H35C C17 3.5660 no . 4_665 H35C H17B 2.7029 no . 4_665 H35C C26 3.5414 no . 2_555 H35C H26A 2.5802 no . 2_555 H35C H27A 3.1879 no . 2_555 H35C H28B 3.4924 no . 2_555 H35C O4A 2.9319 no . 4_665 H35C O4B 3.3677 no . 4_665 H35C O6A 3.5955 no . 4_665 H35C H6AO 3.1693 no . 4_665 H35C C36A 3.3820 no . 4_665 H35C H36B 2.5094 no . 4_665 H35C H6BO 3.4608 no . 4_665 H35C C36B 3.2504 no . 4_665 H35C H36E 2.7409 no . 4_665 H35C H36F 2.9790 no . 4_665 H35C H37B 3.0593 no . 4_665 O6A H14A 3.3165 no . 4_654 O6A H14C 3.2610 no . 4_654 O6A H30C 3.4348 no . 1_545 O6A H31A 2.8867 no . 1_545 O6A H32A 2.6977 no . 1_545 O6A H34A 3.1865 no . . O6A H35C 3.5955 no . 4_664 H6AO H17B 3.4133 no . . H6AO H31A 3.1989 no . 1_545 H6AO H32A 3.4023 no . 1_545 H6AO O4A 1.8658 no . . H6AO C33 2.7759 no . . H6AO C34 3.1567 no . . H6AO H34A 2.7018 no . . H6AO H34C 3.5013 no . . H6AO H5O 3.2574 no . 4_664 H6AO H35B 3.5916 no . 4_664 H6AO H35C 3.1693 no . 4_664 C36A H14A 3.5839 no . 4_654 C36A H16A 3.4761 no . . C36A H17B 3.3765 no . . C36A H26A 3.5757 no . 3_565 C36A H27C 3.4382 no . 4_665 C36A H28C 3.5262 no . 4_665 C36A H32A 3.0252 no . 1_545 C36A H35C 3.3820 no . 4_664 H36A H15 3.4466 no . . H36A C16 3.5386 no . . H36A H16A 2.7908 no . . H36A H17B 3.2673 no . . H36A H27C 3.3228 no . 4_665 H36A H28C 3.3798 no . 4_665 H36A H30C 3.4249 no . 1_545 H36A H31B 3.4009 no . 4_665 H36A H31C 3.4736 no . 4_665 H36A H32A 2.9610 no . 1_545 H36A O4A 3.5071 no . . H36B H16A 3.2721 no . . H36B C17 3.5126 no . . H36B H17B 2.6998 no . . H36B H26A 2.8263 no . 3_565 H36B H26B 3.5449 no . 3_565 H36B H27C 2.9230 no . 4_665 H36B H28B 3.5336 no . 3_565 H36B O4A 3.0716 no . . H36B C35 3.3989 no . 4_664 H36B H35B 3.5456 no . 4_664 H36B H35C 2.5094 no . 4_664 H36C H13A 3.3514 no . 3_555 H36C H13B 3.0837 no . 3_555 H36C C14 3.5835 no . 4_654 H36C H14A 2.9731 no . 4_654 H36C H14B 3.5251 no . 4_654 H36C H26A 3.4655 no . 3_565 H36C H26B 3.5503 no . 3_565 H36C H27C 3.5323 no . 4_665 H36C H28A 3.4822 no . 3_565 H36C H28B 3.5065 no . 3_565 H36C H28C 3.0283 no . 4_665 H36C H32A 2.8761 no . 1_545 O6B H14C 3.1117 no . 4_654 O6B H30A 2.8784 no . 4_664 O6B H31A 2.6308 no . 1_545 O6B H32A 3.5357 no . 1_545 O6B H32C 3.5406 no . 4_664 O6B H34D 2.7855 no . . O6B H7BO 1.9953 no . . O6B H37B 3.3779 no . . O6B H37C 3.1913 no . . H6BO C23 3.2043 no . 4_664 H6BO H23 3.3231 no . 4_664 H6BO C24 3.3532 no . 4_664 H6BO H30A 3.4753 no . 4_664 H6BO H31A 3.1125 no . 1_545 H6BO O4B 1.7495 no . . H6BO C33 2.5857 no . . H6BO C34 2.8881 no . . H6BO H34D 2.3405 no . . H6BO H34F 3.4208 no . . H6BO O5 3.5718 no . 4_664 H6BO H5O 2.9703 no . 4_664 H6BO H35B 3.3934 no . 4_664 H6BO H35C 3.4608 no . 4_664 H6BO O7B 2.8277 no . . H6BO H7BO 2.0276 no . . H6BO C37B 3.5790 no . . H6BO H37B 3.5407 no . . C36B H14A 3.1675 no . 4_654 C36B H14C 3.0368 no . 4_654 C36B H26B 3.2223 no . 4_664 C36B H28B 3.0343 no . 3_565 C36B H30A 3.1972 no . 4_664 C36B H5O 3.5193 no . 4_664 C36B H35B 2.6287 no . 4_664 C36B H35C 3.2504 no . 4_664 C36B H7BO 2.9182 no . . C36B H37B 3.4472 no . . C36B H37C 3.5995 no . . H36D C13 3.2909 no . 4_654 H36D H13B 2.9986 no . 4_654 H36D H13C 2.8367 no . 4_654 H36D C14 3.0493 no . 4_654 H36D H14A 2.8189 no . 4_654 H36D H14C 2.4695 no . 4_654 H36D C20 3.2422 no . 4_664 H36D C21 2.9614 no . 4_664 H36D H21 3.1860 no . 4_664 H36D C22 3.2063 no . 4_664 H36D H26B 3.0009 no . 4_664 H36D H28A 3.5885 no . 4_664 H36D H28B 3.1109 no . 3_565 H36D C30 3.2393 no . 4_664 H36D H30A 2.6324 no . 4_664 H36D H30B 3.0827 no . 4_664 H36D H35B 3.2913 no . 4_664 H36E C14 3.4192 no . 4_654 H36E H14A 2.7882 no . 4_654 H36E H14C 3.1536 no . 4_654 H36E H26A 3.3631 no . 3_565 H36E H26B 3.2367 no . 4_664 H36E C28 3.1672 no . 3_565 H36E H28A 3.4119 no . 3_565 H36E H28B 2.2266 no . 3_565 H36E O4B 3.5862 no . . H36E H5O 3.5886 no . 4_664 H36E C35 2.9780 no . 4_664 H36E H35B 2.3809 no . 4_664 H36E H35C 2.7409 no . 4_664 H36E O7B 3.4315 no . . H36E H7BO 2.7818 no . . H36E C37B 3.1929 no . . H36E H37B 2.6980 no . . H36E H37C 3.0818 no . . H36F O2 3.2859 no . 4_664 H36F C19 2.6319 no . 4_664 H36F C20 2.7895 no . 4_664 H36F C21 3.0412 no . 4_664 H36F C22 3.2161 no . 4_664 H36F C23 3.0967 no . 4_664 H36F C24 2.8139 no . 4_664 H36F C26 3.3974 no . 4_664 H36F H26B 2.8935 no . 4_664 H36F H26C 3.2625 no . 4_664 H36F H28B 3.4183 no . 3_565 H36F O4B 2.8366 no . . H36F O5 3.0458 no . 4_664 H36F H5O 2.8871 no . 4_664 H36F C35 2.7703 no . 4_664 H36F H35B 2.0523 no . 4_664 H36F H35C 2.9790 no . 4_664 H36F H7BO 3.4571 no . . O7B H15 3.3445 no . . O7B H16A 2.9729 no . . O7B H17B 3.1246 no . . O7B H30C 3.0086 no . 1_545 O7B H32A 2.9427 no . 1_545 O7B H34D 3.5167 no . . O7B H34F 3.3584 no . . O7B H6BO 2.8277 no . . O7B H36E 3.4315 no . . H7BO H17B 3.3936 no . . H7BO H30C 3.0778 no . 1_545 H7BO H31A 3.1524 no . 1_545 H7BO H32A 2.8559 no . 1_545 H7BO O4B 2.9694 no . . H7BO C33 3.1089 no . . H7BO C34 3.3274 no . . H7BO H34D 3.0456 no . . H7BO H34F 3.2748 no . . H7BO O6B 1.9953 no . . H7BO H6BO 2.0276 no . . H7BO C36B 2.9182 no . . H7BO H36E 2.7818 no . . H7BO H36F 3.4571 no . . C37B H16A 3.3639 no . . C37B H27C 3.2262 no . 4_665 C37B H28C 2.9983 no . 4_665 C37B H31B 3.5895 no . 4_665 C37B H32A 2.8946 no . 1_545 C37B H6BO 3.5790 no . . C37B H36E 3.1929 no . . H37A H13B 3.3866 no . 3_555 H37A H16A 3.0156 no . . H37A C20 3.5250 no . 4_665 H37A C21 3.1777 no . 4_665 H37A H21 2.8211 no . 4_665 H37A C25 3.5854 no . 4_665 H37A C27 3.5691 no . 4_665 H37A H27C 2.7820 no . 4_665 H37A C28 3.1495 no . 4_665 H37A H28C 2.2240 no . 4_665 H37A H31B 2.9633 no . 4_665 H37A H31C 3.5155 no . 4_665 H37A H32A 3.2633 no . 1_545 H37B H16A 3.5176 no . . H37B H17B 3.3095 no . . H37B C26 3.4275 no . 3_565 H37B H26A 2.7882 no . 3_565 H37B H26B 3.1850 no . 3_565 H37B H27C 2.8356 no . 4_665 H37B H28B 3.3827 no . 3_565 H37B H28C 3.0679 no . 4_665 H37B H35C 3.0593 no . 4_664 H37B O6B 3.3779 no . . H37B H6BO 3.5407 no . . H37B C36B 3.4472 no . . H37B H36E 2.6980 no . . H37C H13A 3.2361 no . 3_555 H37C H13B 3.2389 no . 3_555 H37C C14 3.3628 no . 4_654 H37C H14A 2.9242 no . 4_654 H37C H14B 3.1824 no . 4_654 H37C H14C 3.4433 no . 4_654 H37C H28C 3.3288 no . 4_665 H37C H31B 3.5722 no . 4_665 H37C C32 3.1178 no . 1_545 H37C H32A 2.1990 no . 1_545 H37C H32B 3.4448 no . 1_545 H37C H32C 3.4225 no . 1_545 H37C O6B 3.1913 no . . H37C C36B 3.5995 no . . H37C H36E 3.0818 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5O O4A . . 4_665 2.695(5) 0.827 1.899 161.4 no O5 H5O O4B . . 4_665 2.720(8) 0.827 1.937 157.9 no O6A H6AO O4A . . . 2.716(9) 0.850 1.866 179.0 no O6B H6BO O4A . . . 2.516(10) 0.850 1.725 153.6 no O6B H6BO O4B . . . 2.599(12) 0.850 1.749 179.0 no O7B H7BO O4A . . . 2.845(8) 0.851 2.415 112.0 no O7B H7BO O6A . . . 1.595(11) 0.851 0.846 140.1 no O7B H7BO O6B . . . 2.846(10) 0.851 1.995 179.2 no _database_code_depnum_ccdc_archive 'CCDC 929388' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_SX180 #TrackingRef 'complex2_MnIV_OMe.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C37 H64 Mn N2 O7' _chemical_formula_moiety 'C37 H64 Mn N2 O7' _chemical_formula_weight 703.86 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2+Z 3 1/2+X,-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 22.357(7) _cell_length_b 14.738(5) _cell_length_c 11.448(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3772(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9260 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 25.30 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1524.00 _exptl_absorpt_coefficient_mu 0.398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.871 _exptl_absorpt_correction_T_max 0.980 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 24946 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6850 _reflns_number_gt 6404 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1124 _refine_ls_number_restraints 23 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6850 _refine_ls_number_parameters 444 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.3751P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.70 _refine_diff_density_min -0.60 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3228 Friedel Pairs' _refine_ls_abs_structure_Flack -0.037(16) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Mn Mn 0.3368 0.7283 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.577998(14) 0.44605(2) 0.47727(4) 0.01780(11) Uani 1 4 d . . . O1 O 0.60350(8) 0.54201(12) 0.57307(17) 0.0216(4) Uani 1 4 d . . . O2 O 0.65325(7) 0.39446(12) 0.45234(16) 0.0232(4) Uani 1 4 d . . . O3 O 0.58160(8) 0.51906(14) 0.34615(18) 0.0245(4) Uani 1 4 d . . . O4 O 0.56474(9) 0.36917(13) 0.60587(17) 0.0255(4) Uani 1 4 d . . . O5 O 0.54294(13) 0.19807(17) 0.6220(3) 0.0558(7) Uani 1 4 d U . . O6 O 0.4429(2) 0.1735(3) 0.4529(4) 0.1136(15) Uani 1 4 d U . . O7 O 0.4358(3) 0.1698(4) 0.7132(6) 0.1266(17) Uani 1 4 d U . . N1 N 0.49460(9) 0.49000(14) 0.49079(19) 0.0196(4) Uani 1 4 d . . . N2 N 0.53968(10) 0.34981(15) 0.3824(2) 0.0224(5) Uani 1 4 d . . . C1 C 0.58231(11) 0.62571(18) 0.5695(2) 0.0189(5) Uani 1 4 d . . . C2 C 0.61943(11) 0.70042(17) 0.6022(2) 0.0204(5) Uani 1 4 d . . . C3 C 0.59484(13) 0.78592(18) 0.6011(3) 0.0237(6) Uani 1 4 d . . . C4 C 0.53448(12) 0.80558(18) 0.5714(3) 0.0250(6) Uani 1 4 d . . . C5 C 0.49931(12) 0.73325(18) 0.5429(2) 0.0227(5) Uani 1 4 d . . . C6 C 0.52184(12) 0.64391(17) 0.5409(2) 0.0203(5) Uani 1 4 d . . . C7 C 0.68581(12) 0.68415(18) 0.6334(3) 0.0249(6) Uani 1 4 d . . . C8 C 0.71816(13) 0.6432(2) 0.5275(3) 0.0370(7) Uani 1 4 d . . . C9 C 0.69039(14) 0.62109(19) 0.7396(3) 0.0328(7) Uani 1 4 d . . . C10 C 0.71819(13) 0.77303(19) 0.6646(3) 0.0347(7) Uani 1 4 d . . . C11 C 0.51263(13) 0.90461(18) 0.5691(3) 0.0299(6) Uani 1 4 d . . . C12 C 0.44733(14) 0.9099(2) 0.5298(4) 0.0462(9) Uani 1 4 d . . . C13 C 0.55055(14) 0.95996(19) 0.4835(4) 0.0396(7) Uani 1 4 d . . . C14 C 0.51855(16) 0.94653(19) 0.6916(3) 0.0391(8) Uani 1 4 d . . . C15 C 0.48024(12) 0.57249(18) 0.5102(2) 0.0231(6) Uani 1 4 d . . . C16 C 0.45087(11) 0.42035(18) 0.4576(3) 0.0242(6) Uani 1 4 d . . . C17 C 0.47712(11) 0.37079(19) 0.3531(3) 0.0257(6) Uani 1 4 d . . . C18 C 0.56423(12) 0.27513(19) 0.3501(3) 0.0243(6) Uani 1 4 d . . . C19 C 0.66631(11) 0.30814(17) 0.4297(2) 0.0199(5) Uani 1 4 d . . . C20 C 0.72413(10) 0.27354(16) 0.4585(2) 0.0192(5) Uani 1 4 d . . . C21 C 0.73829(11) 0.18729(17) 0.4215(2) 0.0213(5) Uani 1 4 d . . . C22 C 0.69954(12) 0.12921(17) 0.3588(2) 0.0216(5) Uani 1 4 d . . . C23 C 0.64306(12) 0.16106(18) 0.3397(2) 0.0219(5) Uani 1 4 d . . . C24 C 0.62527(11) 0.24897(18) 0.3741(2) 0.0211(5) Uani 1 4 d . . . C25 C 0.76834(11) 0.33168(18) 0.5286(2) 0.0208(5) Uani 1 4 d . . . C26 C 0.78681(11) 0.41618(17) 0.4599(3) 0.0254(6) Uani 1 4 d . . . C27 C 0.73948(13) 0.3591(2) 0.6453(2) 0.0271(6) Uani 1 4 d . . . C28 C 0.82534(12) 0.27907(19) 0.5571(3) 0.0281(6) Uani 1 4 d . . . C29 C 0.72179(13) 0.03584(18) 0.3183(3) 0.0247(6) Uani 1 4 d . . . C30 C 0.78029(14) 0.04727(19) 0.2498(3) 0.0312(7) Uani 1 4 d . . . C31 C 0.73311(15) -0.0252(2) 0.4253(3) 0.0334(7) Uani 1 4 d . . . C32 C 0.67639(13) -0.01085(19) 0.2393(3) 0.0295(6) Uani 1 4 d . . . C33 C 0.62278(16) 0.5049(3) 0.2567(3) 0.0419(8) Uani 1 4 d . . . C34 C 0.55723(17) 0.4007(2) 0.7208(3) 0.0371(7) Uani 1 4 d . . . C35 C 0.59835(19) 0.1633(3) 0.6653(4) 0.0546(9) Uani 1 4 d U . . C36 C 0.3818(3) 0.1612(5) 0.4530(7) 0.115(2) Uani 1 4 d U . . C37 C 0.4081(3) 0.2452(4) 0.7701(6) 0.0833(15) Uani 1 4 d U . . H3 H 0.61998 0.83538 0.62168 0.0285 Uiso 1 4 calc R . . H5 H 0.54668 0.2536 0.60711 0.0669 Uiso 1 4 calc R . . H5A H 0.4585 0.74336 0.52382 0.0273 Uiso 1 4 calc R . . H6 H 0.45163 0.21793 0.49553 0.1363 Uiso 1 4 calc RD . . H7 H 0.46959 0.18533 0.68791 0.1519 Uiso 1 4 calc R . . H8A H 0.69733 0.58799 0.50253 0.0444 Uiso 1 4 calc R . . H8B H 0.75941 0.62816 0.54912 0.0444 Uiso 1 4 calc R . . H8C H 0.7184 0.68722 0.46342 0.0444 Uiso 1 4 calc R . . H9A H 0.73251 0.60694 0.75473 0.0394 Uiso 1 4 calc R . . H9B H 0.66845 0.56484 0.72382 0.0394 Uiso 1 4 calc R . . H9C H 0.67312 0.6512 0.80806 0.0394 Uiso 1 4 calc R . . H10A H 0.71511 0.81554 0.59904 0.0416 Uiso 1 4 calc R . . H10B H 0.76043 0.76027 0.68057 0.0416 Uiso 1 4 calc R . . H10C H 0.69967 0.7999 0.73405 0.0416 Uiso 1 4 calc R . . H12A H 0.44386 0.88723 0.44965 0.0554 Uiso 1 4 calc R . . H12B H 0.43378 0.97314 0.53285 0.0554 Uiso 1 4 calc R . . H12C H 0.4225 0.87288 0.58179 0.0554 Uiso 1 4 calc R . . H13A H 0.53647 1.02293 0.48257 0.0475 Uiso 1 4 calc R . . H13B H 0.54693 0.93401 0.40498 0.0475 Uiso 1 4 calc R . . H13C H 0.59252 0.95837 0.50809 0.0475 Uiso 1 4 calc R . . H14A H 0.49627 0.90962 0.74793 0.0469 Uiso 1 4 calc R . . H14B H 0.50232 1.0083 0.69082 0.0469 Uiso 1 4 calc R . . H14C H 0.56083 0.9484 0.71402 0.0469 Uiso 1 4 calc R . . H15 H 0.43915 0.5882 0.50402 0.0277 Uiso 1 4 calc R . . H16A H 0.41218 0.4487 0.43668 0.0290 Uiso 1 4 calc R . . H16B H 0.44418 0.37766 0.52311 0.0290 Uiso 1 4 calc R . . H17A H 0.45456 0.31425 0.33764 0.0309 Uiso 1 4 calc RD . . H17B H 0.47524 0.40958 0.28256 0.0309 Uiso 1 4 calc R . . H18 H 0.54032 0.23375 0.30687 0.0291 Uiso 1 4 calc R . . H21 H 0.7771 0.16508 0.43946 0.0255 Uiso 1 4 calc R . . H23 H 0.6148 0.12281 0.30209 0.0263 Uiso 1 4 calc R . . H26A H 0.80919 0.39793 0.39012 0.0305 Uiso 1 4 calc R . . H26B H 0.81208 0.45481 0.50906 0.0305 Uiso 1 4 calc R . . H26C H 0.751 0.44992 0.43645 0.0305 Uiso 1 4 calc R . . H27A H 0.76713 0.39785 0.6891 0.0325 Uiso 1 4 calc R . . H27B H 0.7306 0.30447 0.69097 0.0325 Uiso 1 4 calc R . . H27C H 0.70233 0.39232 0.63014 0.0325 Uiso 1 4 calc R . . H28A H 0.85244 0.31778 0.60233 0.0337 Uiso 1 4 calc R . . H28B H 0.845 0.26058 0.4844 0.0337 Uiso 1 4 calc R . . H28C H 0.81517 0.22508 0.60298 0.0337 Uiso 1 4 calc R . . H30A H 0.77341 0.08715 0.18261 0.0375 Uiso 1 4 calc R . . H30B H 0.79404 -0.01215 0.22229 0.0375 Uiso 1 4 calc R . . H30C H 0.81078 0.07412 0.30064 0.0375 Uiso 1 4 calc R . . H31A H 0.74684 -0.085 0.39915 0.0401 Uiso 1 4 calc R . . H31B H 0.69593 -0.03197 0.46983 0.0401 Uiso 1 4 calc R . . H31C H 0.76376 0.00249 0.47507 0.0401 Uiso 1 4 calc R . . H32A H 0.6692 0.02678 0.17016 0.0354 Uiso 1 4 calc R . . H32B H 0.63879 -0.0193 0.28194 0.0354 Uiso 1 4 calc R . . H32C H 0.692 -0.07006 0.21506 0.0354 Uiso 1 4 calc R . . H33A H 0.61913 0.44257 0.22781 0.0503 Uiso 1 4 calc R . . H33B H 0.66335 0.51474 0.28653 0.0503 Uiso 1 4 calc R . . H33C H 0.61484 0.54749 0.19279 0.0503 Uiso 1 4 calc R . . H34A H 0.52268 0.44159 0.72404 0.0445 Uiso 1 4 calc R . . H34B H 0.59323 0.43355 0.74529 0.0445 Uiso 1 4 calc R . . H34C H 0.55054 0.34911 0.7731 0.0445 Uiso 1 4 calc R . . H35A H 0.61803 0.20963 0.7132 0.0656 Uiso 1 4 calc R . . H35B H 0.6243 0.1471 0.59957 0.0656 Uiso 1 4 calc R . . H35C H 0.59069 0.10928 0.71299 0.0656 Uiso 1 4 calc R . . H36A H 0.36208 0.21855 0.47278 0.1376 Uiso 1 4 calc R . . H36B H 0.37118 0.11501 0.51097 0.1376 Uiso 1 4 calc R . . H36C H 0.36879 0.14129 0.37542 0.1376 Uiso 1 4 calc R . . H37A H 0.43728 0.29443 0.77871 0.1000 Uiso 1 4 calc R . . H37B H 0.39386 0.22653 0.84734 0.1000 Uiso 1 4 calc R . . H37C H 0.37425 0.26646 0.72312 0.1000 Uiso 1 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.01662(18) 0.01678(18) 0.02000(19) 0.00133(12) -0.00246(17) -0.00329(17) O1 0.0226(10) 0.0173(9) 0.0249(10) 0.0013(7) -0.0059(8) -0.0004(7) O2 0.0176(8) 0.0196(9) 0.0325(12) 0.0012(6) -0.0027(8) -0.0064(8) O3 0.0232(10) 0.0251(10) 0.0252(11) 0.0040(7) 0.0040(8) 0.0005(8) O4 0.0354(11) 0.0202(10) 0.0210(10) 0.0019(8) -0.0016(9) -0.0012(8) O5 0.0602(16) 0.0308(12) 0.0764(19) -0.0033(12) -0.0026(14) 0.0017(12) O6 0.139(3) 0.111(3) 0.090(3) -0.054(3) -0.021(3) 0.012(2) O7 0.120(4) 0.106(3) 0.153(4) -0.030(3) 0.041(3) -0.034(3) N1 0.0182(9) 0.0202(10) 0.0204(11) -0.0009(8) -0.0024(9) -0.0024(9) N2 0.0165(11) 0.0252(12) 0.0255(12) 0.0023(9) -0.0035(9) -0.0036(9) C1 0.0227(13) 0.0186(13) 0.0155(13) 0.0018(9) -0.0012(10) 0.0001(10) C2 0.0245(13) 0.0186(12) 0.0182(13) -0.0008(10) 0.0007(11) -0.0000(10) C3 0.0267(13) 0.0189(13) 0.0256(14) -0.0006(10) 0.0031(12) 0.0003(11) C4 0.0291(14) 0.0204(13) 0.0256(14) 0.0025(11) 0.0074(12) -0.0004(11) C5 0.0217(12) 0.0216(13) 0.0249(14) 0.0025(10) 0.0067(11) 0.0012(11) C6 0.0211(13) 0.0230(13) 0.0168(13) 0.0024(10) 0.0012(10) -0.0012(10) C7 0.0216(13) 0.0202(13) 0.0329(16) -0.0013(10) -0.0014(11) -0.0027(11) C8 0.0255(15) 0.0405(18) 0.0451(18) 0.0007(12) 0.0052(13) -0.0090(15) C9 0.0352(16) 0.0226(14) 0.0406(18) -0.0033(12) -0.0158(14) -0.0003(12) C10 0.0286(14) 0.0234(14) 0.0521(19) -0.0039(12) -0.0070(14) -0.0028(13) C11 0.0296(14) 0.0165(13) 0.0435(18) 0.0040(11) 0.0038(13) 0.0016(12) C12 0.0344(17) 0.0217(14) 0.082(3) 0.0111(13) 0.0013(17) 0.0067(16) C13 0.0427(17) 0.0284(14) 0.0477(19) 0.0093(12) 0.0139(19) 0.0120(16) C14 0.0482(19) 0.0203(15) 0.049(2) 0.0020(13) 0.0206(17) -0.0058(13) C15 0.0190(12) 0.0275(14) 0.0229(15) 0.0006(10) 0.0027(10) -0.0007(10) C16 0.0157(11) 0.0250(12) 0.0317(17) 0.0008(9) -0.0010(11) -0.0044(11) C17 0.0173(12) 0.0284(14) 0.0316(16) 0.0020(11) -0.0073(12) -0.0069(11) C18 0.0228(13) 0.0283(14) 0.0218(14) -0.0018(11) -0.0024(11) -0.0058(11) C19 0.0209(12) 0.0218(13) 0.0171(12) -0.0008(10) 0.0009(10) -0.0013(10) C20 0.0181(11) 0.0207(12) 0.0188(14) -0.0021(9) -0.0001(10) 0.0017(10) C21 0.0207(12) 0.0229(13) 0.0203(13) 0.0024(10) 0.0004(11) 0.0005(10) C22 0.0244(13) 0.0193(12) 0.0213(14) 0.0016(10) 0.0026(11) -0.0034(10) C23 0.0212(12) 0.0224(13) 0.0220(13) -0.0006(10) -0.0015(11) -0.0069(10) C24 0.0185(12) 0.0210(12) 0.0238(13) 0.0004(10) -0.0004(11) -0.0045(10) C25 0.0182(12) 0.0223(13) 0.0220(13) -0.0011(10) -0.0013(11) -0.0015(11) C26 0.0191(11) 0.0228(12) 0.0343(17) -0.0024(10) -0.0004(12) 0.0040(12) C27 0.0275(14) 0.0333(15) 0.0205(14) -0.0016(12) -0.0008(11) -0.0061(11) C28 0.0229(13) 0.0287(14) 0.0327(16) 0.0011(11) -0.0077(12) -0.0033(12) C29 0.0260(14) 0.0215(13) 0.0266(15) 0.0039(11) -0.0009(11) -0.0035(11) C30 0.0329(16) 0.0273(15) 0.0335(17) 0.0049(12) 0.0049(13) -0.0073(12) C31 0.0459(17) 0.0236(14) 0.0308(15) 0.0085(13) -0.0026(14) -0.0002(12) C32 0.0342(16) 0.0212(14) 0.0331(16) 0.0034(11) -0.0008(13) -0.0096(11) C33 0.0398(18) 0.058(2) 0.0282(17) 0.0145(16) 0.0060(14) 0.0053(15) C34 0.053(2) 0.0310(16) 0.0273(17) -0.0038(14) 0.0042(14) -0.0021(13) C35 0.061(2) 0.0340(18) 0.069(3) -0.0018(17) 0.002(2) 0.0055(18) C36 0.115(4) 0.132(5) 0.097(5) -0.021(4) -0.004(4) 0.040(4) C37 0.095(4) 0.072(3) 0.083(4) 0.002(3) -0.016(3) 0.001(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2013)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Mn1 O1 1.8783(19) yes . . Mn1 O2 1.8682(17) yes . . Mn1 O3 1.849(2) yes . . Mn1 O4 1.881(2) yes . . Mn1 N1 1.980(2) yes . . Mn1 N2 1.981(2) yes . . O1 C1 1.322(3) yes . . O2 C19 1.331(3) yes . . O3 C33 1.393(4) yes . . O4 C34 1.405(4) yes . . O5 C35 1.430(5) yes . . O6 C36 1.376(8) yes . . O7 C37 1.430(8) yes . . N1 C15 1.277(3) yes . . N1 C16 1.468(3) yes . . N2 C17 1.471(3) yes . . N2 C18 1.284(4) yes . . C1 C2 1.429(4) yes . . C1 C6 1.416(4) yes . . C2 C3 1.375(4) yes . . C2 C7 1.545(4) yes . . C3 C4 1.422(4) yes . . C4 C5 1.364(4) yes . . C4 C11 1.539(4) yes . . C5 C6 1.410(4) yes . . C6 C15 1.448(4) yes . . C7 C8 1.535(4) yes . . C7 C9 1.534(4) yes . . C7 C10 1.539(4) yes . . C11 C12 1.530(4) yes . . C11 C13 1.531(5) yes . . C11 C14 1.538(5) yes . . C16 C17 1.520(4) yes . . C18 C24 1.445(4) yes . . C19 C20 1.428(3) yes . . C19 C24 1.417(4) yes . . C20 C21 1.377(3) yes . . C20 C25 1.534(4) yes . . C21 C22 1.414(4) yes . . C22 C23 1.365(4) yes . . C22 C29 1.535(4) yes . . C23 C24 1.411(4) yes . . C25 C26 1.530(4) yes . . C25 C27 1.538(4) yes . . C25 C28 1.527(4) yes . . C29 C30 1.535(4) yes . . C29 C31 1.541(4) yes . . C29 C32 1.524(4) yes . . O5 H5 0.840 no . . O6 H6 0.840 no . . O7 H7 0.840 no . . C3 H3 0.950 no . . C5 H5A 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15 0.950 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18 0.950 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33A 0.980 no . . C33 H33B 0.980 no . . C33 H33C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.980 no . . C37 H37B 0.980 no . . C37 H37C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Mn1 O2 97.02(8) yes . . . O1 Mn1 O3 91.30(9) yes . . . O1 Mn1 O4 92.54(9) yes . . . O1 Mn1 N1 89.65(8) yes . . . O1 Mn1 N2 172.04(9) yes . . . O2 Mn1 O3 94.22(8) yes . . . O2 Mn1 O4 90.93(8) yes . . . O2 Mn1 N1 173.31(8) yes . . . O2 Mn1 N2 90.82(9) yes . . . O3 Mn1 O4 173.15(9) yes . . . O3 Mn1 N1 85.07(9) yes . . . O3 Mn1 N2 89.46(10) yes . . . O4 Mn1 N1 89.28(9) yes . . . O4 Mn1 N2 85.96(9) yes . . . N1 Mn1 N2 82.52(9) yes . . . Mn1 O1 C1 125.13(17) yes . . . Mn1 O2 C19 128.06(15) yes . . . Mn1 O3 C33 122.6(2) yes . . . Mn1 O4 C34 123.50(18) yes . . . Mn1 N1 C15 124.19(18) yes . . . Mn1 N1 C16 112.23(16) yes . . . C15 N1 C16 122.9(2) yes . . . Mn1 N2 C17 112.69(17) yes . . . Mn1 N2 C18 125.92(19) yes . . . C17 N2 C18 121.4(2) yes . . . O1 C1 C2 120.2(2) yes . . . O1 C1 C6 121.7(2) yes . . . C2 C1 C6 118.0(2) yes . . . C1 C2 C3 118.1(2) yes . . . C1 C2 C7 119.9(2) yes . . . C3 C2 C7 121.9(2) yes . . . C2 C3 C4 124.7(2) yes . . . C3 C4 C5 116.4(2) yes . . . C3 C4 C11 119.9(2) yes . . . C5 C4 C11 123.6(2) yes . . . C4 C5 C6 121.8(2) yes . . . C1 C6 C5 120.9(2) yes . . . C1 C6 C15 122.1(2) yes . . . C5 C6 C15 117.0(2) yes . . . C2 C7 C8 109.3(2) yes . . . C2 C7 C9 110.0(2) yes . . . C2 C7 C10 111.9(2) yes . . . C8 C7 C9 110.8(2) yes . . . C8 C7 C10 107.2(2) yes . . . C9 C7 C10 107.5(2) yes . . . C4 C11 C12 110.9(2) yes . . . C4 C11 C13 109.9(2) yes . . . C4 C11 C14 109.8(2) yes . . . C12 C11 C13 108.2(3) yes . . . C12 C11 C14 109.2(3) yes . . . C13 C11 C14 108.8(2) yes . . . N1 C15 C6 125.0(2) yes . . . N1 C16 C17 106.4(2) yes . . . N2 C17 C16 106.7(2) yes . . . N2 C18 C24 125.3(3) yes . . . O2 C19 C20 119.7(2) yes . . . O2 C19 C24 122.3(2) yes . . . C20 C19 C24 118.1(2) yes . . . C19 C20 C21 117.8(2) yes . . . C19 C20 C25 120.3(2) yes . . . C21 C20 C25 121.9(2) yes . . . C20 C21 C22 125.1(2) yes . . . C21 C22 C23 116.1(2) yes . . . C21 C22 C29 119.8(2) yes . . . C23 C22 C29 124.1(2) yes . . . C22 C23 C24 122.1(2) yes . . . C18 C24 C19 122.2(2) yes . . . C18 C24 C23 117.3(2) yes . . . C19 C24 C23 120.5(2) yes . . . C20 C25 C26 111.1(2) yes . . . C20 C25 C27 109.3(2) yes . . . C20 C25 C28 111.5(2) yes . . . C26 C25 C27 110.3(2) yes . . . C26 C25 C28 107.3(2) yes . . . C27 C25 C28 107.3(2) yes . . . C22 C29 C30 109.4(2) yes . . . C22 C29 C31 109.7(2) yes . . . C22 C29 C32 111.6(2) yes . . . C30 C29 C31 109.3(2) yes . . . C30 C29 C32 108.3(2) yes . . . C31 C29 C32 108.5(2) yes . . . C35 O5 H5 109.475 no . . . C36 O6 H6 109.475 no . . . C37 O7 H7 109.463 no . . . C2 C3 H3 117.668 no . . . C4 C3 H3 117.681 no . . . C4 C5 H5A 119.076 no . . . C6 C5 H5A 119.078 no . . . C7 C8 H8A 109.473 no . . . C7 C8 H8B 109.469 no . . . C7 C8 H8C 109.469 no . . . H8A C8 H8B 109.483 no . . . H8A C8 H8C 109.474 no . . . H8B C8 H8C 109.459 no . . . C7 C9 H9A 109.470 no . . . C7 C9 H9B 109.462 no . . . C7 C9 H9C 109.469 no . . . H9A C9 H9B 109.483 no . . . H9A C9 H9C 109.481 no . . . H9B C9 H9C 109.462 no . . . C7 C10 H10A 109.475 no . . . C7 C10 H10B 109.468 no . . . C7 C10 H10C 109.485 no . . . H10A C10 H10B 109.463 no . . . H10A C10 H10C 109.468 no . . . H10B C10 H10C 109.469 no . . . C11 C12 H12A 109.475 no . . . C11 C12 H12B 109.475 no . . . C11 C12 H12C 109.480 no . . . H12A C12 H12B 109.467 no . . . H12A C12 H12C 109.473 no . . . H12B C12 H12C 109.457 no . . . C11 C13 H13A 109.476 no . . . C11 C13 H13B 109.475 no . . . C11 C13 H13C 109.469 no . . . H13A C13 H13B 109.468 no . . . H13A C13 H13C 109.466 no . . . H13B C13 H13C 109.473 no . . . C11 C14 H14A 109.477 no . . . C11 C14 H14B 109.464 no . . . C11 C14 H14C 109.471 no . . . H14A C14 H14B 109.470 no . . . H14A C14 H14C 109.474 no . . . H14B C14 H14C 109.472 no . . . N1 C15 H15 117.530 no . . . C6 C15 H15 117.518 no . . . N1 C16 H16A 110.457 no . . . N1 C16 H16B 110.445 no . . . C17 C16 H16A 110.443 no . . . C17 C16 H16B 110.440 no . . . H16A C16 H16B 108.639 no . . . N2 C17 H17A 110.376 no . . . N2 C17 H17B 110.363 no . . . C16 C17 H17A 110.376 no . . . C16 C17 H17B 110.374 no . . . H17A C17 H17B 108.609 no . . . N2 C18 H18 117.371 no . . . C24 C18 H18 117.348 no . . . C20 C21 H21 117.479 no . . . C22 C21 H21 117.457 no . . . C22 C23 H23 118.930 no . . . C24 C23 H23 118.935 no . . . C25 C26 H26A 109.466 no . . . C25 C26 H26B 109.471 no . . . C25 C26 H26C 109.470 no . . . H26A C26 H26B 109.468 no . . . H26A C26 H26C 109.472 no . . . H26B C26 H26C 109.480 no . . . C25 C27 H27A 109.462 no . . . C25 C27 H27B 109.474 no . . . C25 C27 H27C 109.465 no . . . H27A C27 H27B 109.479 no . . . H27A C27 H27C 109.472 no . . . H27B C27 H27C 109.476 no . . . C25 C28 H28A 109.477 no . . . C25 C28 H28B 109.477 no . . . C25 C28 H28C 109.473 no . . . H28A C28 H28B 109.460 no . . . H28A C28 H28C 109.471 no . . . H28B C28 H28C 109.469 no . . . C29 C30 H30A 109.472 no . . . C29 C30 H30B 109.477 no . . . C29 C30 H30C 109.464 no . . . H30A C30 H30B 109.473 no . . . H30A C30 H30C 109.465 no . . . H30B C30 H30C 109.475 no . . . C29 C31 H31A 109.475 no . . . C29 C31 H31B 109.464 no . . . C29 C31 H31C 109.472 no . . . H31A C31 H31B 109.477 no . . . H31A C31 H31C 109.470 no . . . H31B C31 H31C 109.470 no . . . C29 C32 H32A 109.468 no . . . C29 C32 H32B 109.476 no . . . C29 C32 H32C 109.461 no . . . H32A C32 H32B 109.478 no . . . H32A C32 H32C 109.464 no . . . H32B C32 H32C 109.479 no . . . O3 C33 H33A 109.471 no . . . O3 C33 H33B 109.475 no . . . O3 C33 H33C 109.474 no . . . H33A C33 H33B 109.461 no . . . H33A C33 H33C 109.476 no . . . H33B C33 H33C 109.471 no . . . O4 C34 H34A 109.469 no . . . O4 C34 H34B 109.472 no . . . O4 C34 H34C 109.473 no . . . H34A C34 H34B 109.466 no . . . H34A C34 H34C 109.473 no . . . H34B C34 H34C 109.475 no . . . O5 C35 H35A 109.467 no . . . O5 C35 H35B 109.468 no . . . O5 C35 H35C 109.464 no . . . H35A C35 H35B 109.473 no . . . H35A C35 H35C 109.472 no . . . H35B C35 H35C 109.483 no . . . O6 C36 H36A 109.464 no . . . O6 C36 H36B 109.468 no . . . O6 C36 H36C 109.466 no . . . H36A C36 H36B 109.474 no . . . H36A C36 H36C 109.478 no . . . H36B C36 H36C 109.477 no . . . O7 C37 H37A 109.480 no . . . O7 C37 H37B 109.477 no . . . O7 C37 H37C 109.474 no . . . H37A C37 H37B 109.473 no . . . H37A C37 H37C 109.462 no . . . H37B C37 H37C 109.462 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Mn1 O2 C19 152.25(15) no . . . . O2 Mn1 O1 C1 140.61(14) no . . . . O1 Mn1 O3 C33 113.01(15) no . . . . O3 Mn1 O1 C1 46.19(15) no . . . . O1 Mn1 O4 C34 19.76(15) no . . . . O4 Mn1 O1 C1 -128.13(15) no . . . . O1 Mn1 N1 C15 26.74(17) no . . . . O1 Mn1 N1 C16 -162.38(13) no . . . . N1 Mn1 O1 C1 -38.87(15) no . . . . O2 Mn1 O3 C33 15.86(15) no . . . . O3 Mn1 O2 C19 -115.92(16) no . . . . O2 Mn1 O4 C34 116.83(15) no . . . . O4 Mn1 O2 C19 59.57(16) no . . . . O2 Mn1 N2 C17 -167.67(13) no . . . . O2 Mn1 N2 C18 13.90(18) no . . . . N2 Mn1 O2 C19 -26.40(16) no . . . . O3 Mn1 N1 C15 -64.59(17) no . . . . O3 Mn1 N1 C16 106.29(14) no . . . . N1 Mn1 O3 C33 -157.46(15) no . . . . O3 Mn1 N2 C17 -73.45(14) no . . . . O3 Mn1 N2 C18 108.11(18) no . . . . N2 Mn1 O3 C33 -74.92(15) no . . . . O4 Mn1 N1 C15 119.29(17) no . . . . O4 Mn1 N1 C16 -69.83(13) no . . . . N1 Mn1 O4 C34 -69.86(15) no . . . . O4 Mn1 N2 C17 101.45(14) no . . . . O4 Mn1 N2 C18 -76.98(18) no . . . . N2 Mn1 O4 C34 -152.41(16) no . . . . N1 Mn1 N2 C17 11.65(13) no . . . . N1 Mn1 N2 C18 -166.79(19) no . . . . N2 Mn1 N1 C15 -154.69(18) no . . . . N2 Mn1 N1 C16 16.19(13) no . . . . Mn1 O1 C1 C2 -151.35(15) no . . . . Mn1 O1 C1 C6 32.8(3) no . . . . Mn1 O2 C19 C20 -154.97(14) no . . . . Mn1 O2 C19 C24 27.0(3) no . . . . Mn1 N1 C15 C6 -8.8(4) no . . . . Mn1 N1 C16 C17 -39.1(2) no . . . . C15 N1 C16 C17 131.9(2) no . . . . C16 N1 C15 C6 -178.8(2) no . . . . Mn1 N2 C17 C16 -35.4(2) no . . . . Mn1 N2 C18 C24 -2.1(4) no . . . . C17 N2 C18 C24 179.6(2) no . . . . C18 N2 C17 C16 143.1(2) no . . . . O1 C1 C2 C3 -177.7(2) no . . . . O1 C1 C2 C7 4.4(4) no . . . . O1 C1 C6 C5 177.0(2) no . . . . O1 C1 C6 C15 -2.1(4) no . . . . C2 C1 C6 C5 1.1(4) no . . . . C2 C1 C6 C15 -178.0(2) no . . . . C6 C1 C2 C3 -1.7(3) no . . . . C6 C1 C2 C7 -179.6(2) no . . . . C1 C2 C3 C4 1.1(4) no . . . . C1 C2 C7 C8 60.6(3) no . . . . C1 C2 C7 C9 -61.4(3) no . . . . C1 C2 C7 C10 179.3(2) no . . . . C3 C2 C7 C8 -117.3(3) no . . . . C3 C2 C7 C9 120.8(3) no . . . . C3 C2 C7 C10 1.4(3) no . . . . C7 C2 C3 C4 178.9(2) no . . . . C2 C3 C4 C5 0.4(4) no . . . . C2 C3 C4 C11 -177.9(2) no . . . . C3 C4 C5 C6 -1.1(4) no . . . . C3 C4 C11 C12 177.5(2) no . . . . C3 C4 C11 C13 57.9(3) no . . . . C3 C4 C11 C14 -61.7(3) no . . . . C5 C4 C11 C12 -0.6(4) no . . . . C5 C4 C11 C13 -120.2(3) no . . . . C5 C4 C11 C14 120.2(3) no . . . . C11 C4 C5 C6 177.0(2) no . . . . C4 C5 C6 C1 0.4(4) no . . . . C4 C5 C6 C15 179.6(2) no . . . . C1 C6 C15 N1 -9.6(4) no . . . . C5 C6 C15 N1 171.2(2) no . . . . N1 C16 C17 N2 47.0(3) no . . . . N2 C18 C24 C19 -5.0(4) no . . . . N2 C18 C24 C23 175.0(2) no . . . . O2 C19 C20 C21 -172.56(19) no . . . . O2 C19 C20 C25 7.4(3) no . . . . O2 C19 C24 C18 -7.1(4) no . . . . O2 C19 C24 C23 172.8(2) no . . . . C20 C19 C24 C18 174.8(2) no . . . . C20 C19 C24 C23 -5.3(4) no . . . . C24 C19 C20 C21 5.6(3) no . . . . C24 C19 C20 C25 -174.5(2) no . . . . C19 C20 C21 C22 -1.3(4) no . . . . C19 C20 C25 C26 -64.5(3) no . . . . C19 C20 C25 C27 57.4(3) no . . . . C19 C20 C25 C28 175.8(2) no . . . . C21 C20 C25 C26 115.5(2) no . . . . C21 C20 C25 C27 -122.6(2) no . . . . C21 C20 C25 C28 -4.2(3) no . . . . C25 C20 C21 C22 178.7(2) no . . . . C20 C21 C22 C23 -3.4(4) no . . . . C20 C21 C22 C29 177.6(2) no . . . . C21 C22 C23 C24 3.8(4) no . . . . C21 C22 C29 C30 -52.8(3) no . . . . C21 C22 C29 C31 67.1(3) no . . . . C21 C22 C29 C32 -172.7(2) no . . . . C23 C22 C29 C30 128.2(3) no . . . . C23 C22 C29 C31 -111.9(3) no . . . . C23 C22 C29 C32 8.4(4) no . . . . C29 C22 C23 C24 -177.2(2) no . . . . C22 C23 C24 C18 -179.6(2) no . . . . C22 C23 C24 C19 0.5(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Mn1 C6 3.257(3) no . . Mn1 C24 3.309(3) no . . O1 C7 2.873(3) no . . O1 C8 3.011(4) no . . O1 C9 2.961(4) no . . O1 C15 2.883(3) no . . O1 C34 2.875(4) no . . O2 C18 2.902(3) no . . O2 C25 2.870(3) no . . O2 C26 3.004(3) no . . O2 C27 2.978(3) no . . O2 C33 2.851(4) no . . O3 C1 3.001(3) no . . O3 C6 3.185(3) no . . O3 C15 3.047(3) no . . O3 C16 3.505(3) no . . O3 C17 3.200(3) no . . O4 C16 3.151(3) no . . O4 C17 3.495(4) no . . O4 C18 3.240(4) no . . O4 C19 3.168(3) no . . O4 C24 3.465(3) no . . N1 C1 2.942(3) no . . N1 C34 3.259(4) no . . N2 C19 2.947(3) no . . N2 C33 3.279(4) no . . C1 C4 2.859(4) no . . C1 C8 3.086(4) no . . C1 C9 3.104(4) no . . C2 C5 2.812(4) no . . C3 C6 2.742(4) no . . C3 C8 3.569(4) no . . C3 C10 2.858(4) no . . C3 C13 3.062(4) no . . C3 C14 3.096(4) no . . C5 C12 2.856(4) no . . C5 C13 3.597(4) no . . C15 C17 3.475(4) no . . C16 C18 3.538(4) no . . C19 C22 2.857(4) no . . C19 C26 3.148(4) no . . C19 C27 3.055(4) no . . C20 C23 2.808(4) no . . C21 C24 2.740(4) no . . C21 C26 3.571(4) no . . C21 C28 2.833(4) no . . C21 C30 3.001(4) no . . C21 C31 3.134(4) no . . C23 C31 3.543(4) no . . C23 C32 2.880(4) no . . O3 C37 3.589(6) no . 4_664 O4 O5 2.575(3) no . . O4 C35 3.199(4) no . . O5 O4 2.575(3) no . . O5 O6 2.981(6) no . . O5 O7 2.645(6) no . . O5 N2 3.539(4) no . . O5 C18 3.347(4) no . . O5 C24 3.464(4) no . . O5 C34 3.210(4) no . . O5 C37 3.527(7) no . . O6 O5 2.981(6) no . . O6 O7 2.984(8) no . . O6 N2 3.477(5) no . . O6 C14 3.581(6) no . 4_664 O6 C17 3.217(5) no . . O6 C18 3.315(6) no . . O7 O5 2.645(6) no . . O7 O6 2.984(8) no . . O7 C32 3.445(6) no . 4_655 O7 C36 3.216(10) no . . N2 O5 3.539(4) no . . N2 O6 3.477(5) no . . C1 C17 3.508(4) no . 4_665 C6 C17 3.580(4) no . 4_665 C14 O6 3.581(6) no . 4_665 C15 C34 3.440(4) no . 4_664 C17 O6 3.217(5) no . . C17 C1 3.508(4) no . 4_664 C17 C6 3.580(4) no . 4_664 C18 O5 3.347(4) no . . C18 O6 3.315(6) no . . C24 O5 3.464(4) no . . C30 C35 3.350(5) no . 2_654 C32 O7 3.445(6) no . 4_654 C34 O5 3.210(4) no . . C34 C15 3.440(4) no . 4_665 C35 O4 3.199(4) no . . C35 C30 3.350(5) no . 2_655 C36 O7 3.216(10) no . . C37 O3 3.589(6) no . 4_665 C37 O5 3.527(7) no . . Mn1 H8A 3.4026 no . . Mn1 H16B 3.2003 no . . Mn1 H17B 3.2458 no . . Mn1 H27C 3.3788 no . . Mn1 H33A 3.0007 no . . Mn1 H33B 3.0715 no . . Mn1 H34A 3.0846 no . . Mn1 H34B 3.0926 no . . O1 H8A 2.3477 no . . O1 H8C 3.5714 no . . O1 H9B 2.2804 no . . O1 H9C 3.4999 no . . O1 H27C 3.1900 no . . O1 H33B 3.5654 no . . O1 H34A 2.9056 no . . O1 H34B 2.5485 no . . O2 H8A 3.0719 no . . O2 H26A 3.5587 no . . O2 H26C 2.3403 no . . O2 H27B 3.4946 no . . O2 H27C 2.3126 no . . O2 H33A 2.7734 no . . O2 H33B 2.6070 no . . O3 H8A 3.3063 no . . O3 H17B 2.9644 no . . O4 H16B 2.8598 no . . O4 H27C 3.1074 no . . N1 H17A 3.2534 no . . N1 H17B 2.6972 no . . N1 H34A 2.8343 no . . N2 H16A 3.2612 no . . N2 H16B 2.7058 no . . N2 H33A 2.8560 no . . C1 H3 3.2582 no . . C1 H5A 3.3078 no . . C1 H8A 2.7402 no . . C1 H8C 3.3989 no . . C1 H9B 2.7635 no . . C1 H9C 3.4241 no . . C1 H15 3.3333 no . . C1 H34A 3.5032 no . . C1 H34B 3.4832 no . . C2 H8A 2.6610 no . . C2 H8B 3.3612 no . . C2 H8C 2.7309 no . . C2 H9A 3.3673 no . . C2 H9B 2.6706 no . . C2 H9C 2.7424 no . . C2 H10A 2.7305 no . . C2 H10B 3.3941 no . . C2 H10C 2.7652 no . . C3 H5A 3.2353 no . . C3 H8C 3.4973 no . . C3 H9C 3.5523 no . . C3 H10A 2.7242 no . . C3 H10C 2.8021 no . . C3 H13B 3.3093 no . . C3 H13C 2.7561 no . . C3 H14A 3.3175 no . . C3 H14C 2.8255 no . . C4 H12A 2.7376 no . . C4 H12B 3.3707 no . . C4 H12C 2.6955 no . . C4 H13A 3.3610 no . . C4 H13B 2.6997 no . . C4 H13C 2.6980 no . . C4 H14A 2.6770 no . . C4 H14B 3.3635 no . . C4 H14C 2.7285 no . . C5 H3 3.2184 no . . C5 H12A 2.7974 no . . C5 H12C 2.7170 no . . C5 H13B 3.5185 no . . C5 H14A 3.5032 no . . C5 H15 2.5645 no . . C7 H3 2.6743 no . . C8 H9A 2.6743 no . . C8 H9B 2.7598 no . . C8 H9C 3.3675 no . . C8 H10A 2.6698 no . . C8 H10B 2.6344 no . . C8 H10C 3.3309 no . . C8 H26B 3.4872 no . . C8 H26C 3.1207 no . . C8 H33B 3.5633 no . . C9 H8A 2.7617 no . . C9 H8B 2.6733 no . . C9 H8C 3.3672 no . . C9 H10A 3.3327 no . . C9 H10B 2.6676 no . . C9 H10C 2.6442 no . . C9 H34B 3.5160 no . . C10 H3 2.4304 no . . C10 H8A 3.3312 no . . C10 H8B 2.6750 no . . C10 H8C 2.6275 no . . C10 H9A 2.6756 no . . C10 H9B 3.3333 no . . C10 H9C 2.6337 no . . C11 H3 2.6764 no . . C11 H5A 2.7168 no . . C12 H5A 2.4687 no . . C12 H13A 2.6528 no . . C12 H13B 2.6696 no . . C12 H13C 3.3329 no . . C12 H14A 2.7261 no . . C12 H14B 2.6476 no . . C12 H14C 3.3477 no . . C13 H3 2.8781 no . . C13 H12A 2.6436 no . . C13 H12B 2.6782 no . . C13 H12C 3.3331 no . . C13 H14A 3.3449 no . . C13 H14B 2.7027 no . . C13 H14C 2.6547 no . . C14 H3 2.9097 no . . C14 H12A 3.3501 no . . C14 H12B 2.6547 no . . C14 H12C 2.7146 no . . C14 H13A 2.6746 no . . C14 H13B 3.3469 no . . C14 H13C 2.6791 no . . C15 H5A 2.5695 no . . C15 H16A 2.5204 no . . C15 H16B 2.9861 no . . C15 H17B 3.5452 no . . C15 H34A 3.2581 no . . C16 H15 2.5437 no . . C16 H34A 3.4608 no . . C17 H18 2.5210 no . . C18 H17A 2.5228 no . . C18 H17B 2.9125 no . . C18 H23 2.5729 no . . C18 H33A 3.0912 no . . C19 H18 3.3336 no . . C19 H21 3.2547 no . . C19 H23 3.3046 no . . C19 H26A 3.4872 no . . C19 H26C 2.8209 no . . C19 H27B 3.3191 no . . C19 H27C 2.7302 no . . C19 H33A 3.2216 no . . C19 H33B 3.4585 no . . C20 H26A 2.7551 no . . C20 H26B 3.3672 no . . C20 H26C 2.6800 no . . C20 H27A 3.3537 no . . C20 H27B 2.7035 no . . C20 H27C 2.6760 no . . C20 H28A 3.3710 no . . C20 H28B 2.7252 no . . C20 H28C 2.7179 no . . C21 H23 3.2239 no . . C21 H26A 3.5041 no . . C21 H27B 3.5397 no . . C21 H28B 2.7161 no . . C21 H28C 2.7534 no . . C21 H30A 3.2052 no . . C21 H30C 2.7060 no . . C21 H31B 3.4125 no . . C21 H31C 2.8493 no . . C22 H30A 2.6794 no . . C22 H30B 3.3534 no . . C22 H30C 2.6995 no . . C22 H31A 3.3614 no . . C22 H31B 2.6955 no . . C22 H31C 2.7059 no . . C22 H32A 2.7206 no . . C22 H32B 2.7220 no . . C22 H32C 3.3705 no . . C23 H18 2.5623 no . . C23 H21 3.2074 no . . C23 H30A 3.5936 no . . C23 H31B 3.4219 no . . C23 H32A 2.8330 no . . C23 H32B 2.7409 no . . C24 H33A 3.3114 no . . C25 H21 2.6660 no . . C26 H8A 3.2638 no . . C26 H8B 3.3436 no . . C26 H27A 2.6744 no . . C26 H27B 3.3599 no . . C26 H27C 2.7368 no . . C26 H28A 2.6297 no . . C26 H28B 2.6515 no . . C26 H28C 3.3193 no . . C27 H9B 3.5395 no . . C27 H26A 3.3600 no . . C27 H26B 2.6566 no . . C27 H26C 2.7523 no . . C27 H28A 2.6438 no . . C27 H28B 3.3263 no . . C27 H28C 2.6452 no . . C28 H21 2.4084 no . . C28 H26A 2.6181 no . . C28 H26B 2.6644 no . . C28 H26C 3.3183 no . . C28 H27A 2.6534 no . . C28 H27B 2.6409 no . . C28 H27C 3.3238 no . . C29 H21 2.6608 no . . C29 H23 2.7201 no . . C30 H21 2.7813 no . . C30 H31A 2.6989 no . . C30 H31B 3.3567 no . . C30 H31C 2.6879 no . . C30 H32A 2.6628 no . . C30 H32B 3.3326 no . . C30 H32C 2.6541 no . . C31 H21 2.9765 no . . C31 H30A 3.3579 no . . C31 H30B 2.7010 no . . C31 H30C 2.6826 no . . C31 H32A 3.3410 no . . C31 H32B 2.6737 no . . C31 H32C 2.6601 no . . C32 H23 2.5085 no . . C32 H30A 2.6856 no . . C32 H30B 2.6376 no . . C32 H30C 3.3299 no . . C32 H31A 2.6500 no . . C32 H31B 2.6927 no . . C32 H31C 3.3373 no . . C33 H8A 3.4925 no . . C33 H17B 3.5976 no . . C34 H9B 3.4689 no . . C34 H16B 3.4094 no . . C34 H27C 3.4081 no . . H3 H8C 3.5906 no . . H3 H10A 2.1624 no . . H3 H10B 3.3970 no . . H3 H10C 2.2589 no . . H3 H13B 3.3067 no . . H3 H13C 2.3138 no . . H3 H14A 3.3069 no . . H3 H14C 2.3750 no . . H5 H35A 2.1070 no . . H5 H35B 2.3415 no . . H5 H35C 2.6385 no . . H5A H12A 2.3074 no . . H5A H12B 3.4329 no . . H5A H12C 2.1753 no . . H5A H15 2.3383 no . . H6 H36A 2.0190 no . . H6 H36B 2.3595 no . . H6 H36C 2.5684 no . . H7 H37A 2.0464 no . . H7 H37B 2.5625 no . . H7 H37C 2.4770 no . . H8A H9A 3.0054 no . . H8A H9B 2.6365 no . . H8A H10A 3.5532 no . . H8A H10B 3.5484 no . . H8A H26B 3.2311 no . . H8A H26C 2.4805 no . . H8A H27C 3.2346 no . . H8A H33B 2.8031 no . . H8B H9A 2.4495 no . . H8B H9B 3.0010 no . . H8B H9C 3.5531 no . . H8B H10A 2.9890 no . . H8B H10B 2.4609 no . . H8B H10C 3.5598 no . . H8B H26B 2.8503 no . . H8B H26C 2.9325 no . . H8C H9A 3.5526 no . . H8C H10A 2.4480 no . . H8C H10B 2.8674 no . . H8C H10C 3.5400 no . . H8C H26C 3.5858 no . . H8C H33B 3.4752 no . . H9A H10A 3.5749 no . . H9A H10B 2.4934 no . . H9A H10C 2.9466 no . . H9A H27A 3.2649 no . . H9A H27C 3.5348 no . . H9B H10B 3.5735 no . . H9B H10C 3.5359 no . . H9B H27A 3.3290 no . . H9B H27C 2.8616 no . . H9B H34B 2.5754 no . . H9C H10A 3.5318 no . . H9C H10B 2.9197 no . . H9C H10C 2.4234 no . . H12A H13A 2.9032 no . . H12A H13B 2.4590 no . . H12A H13C 3.5487 no . . H12A H14B 3.5376 no . . H12B H13A 2.4780 no . . H12B H13B 2.9791 no . . H12B H13C 3.5669 no . . H12B H14A 2.9818 no . . H12B H14B 2.4263 no . . H12B H14C 3.5359 no . . H12C H13A 3.5599 no . . H12C H13B 3.5563 no . . H12C H14A 2.5750 no . . H12C H14B 2.9539 no . . H13A H14A 3.5812 no . . H13A H14B 2.5126 no . . H13A H14C 2.9195 no . . H13B H14B 3.5919 no . . H13B H14C 3.5578 no . . H13C H14A 3.5617 no . . H13C H14B 2.9974 no . . H13C H14C 2.4660 no . . H15 H16A 2.2770 no . . H15 H16B 3.1127 no . . H16A H17A 2.4718 no . . H16A H17B 2.3309 no . . H16B H17A 2.3314 no . . H16B H17B 2.8787 no . . H16B H34A 3.0429 no . . H17A H18 2.2821 no . . H17B H18 2.9849 no . . H17B H33A 3.3133 no . . H18 H23 2.3343 no . . H21 H26A 3.5511 no . . H21 H28A 3.3732 no . . H21 H28B 2.1331 no . . H21 H28C 2.2385 no . . H21 H30A 3.1578 no . . H21 H30C 2.2113 no . . H21 H31B 3.4421 no . . H21 H31C 2.4489 no . . H23 H31B 3.4901 no . . H23 H32A 2.4007 no . . H23 H32B 2.1743 no . . H23 H32C 3.4715 no . . H26A H27A 3.5495 no . . H26A H28A 2.8692 no . . H26A H28B 2.4297 no . . H26A H28C 3.5278 no . . H26B H27A 2.4419 no . . H26B H27B 3.5447 no . . H26B H27C 2.9648 no . . H26B H28A 2.4562 no . . H26B H28B 2.9691 no . . H26B H28C 3.5531 no . . H26C H27A 3.0141 no . . H26C H27C 2.6118 no . . H26C H28A 3.5415 no . . H26C H28B 3.5362 no . . H26C H33B 2.7746 no . . H27A H28A 2.4530 no . . H27A H28B 3.5518 no . . H27A H28C 2.9341 no . . H27B H28A 2.9135 no . . H27B H28B 3.5429 no . . H27B H28C 2.4410 no . . H27C H28A 3.5456 no . . H27C H28C 3.5406 no . . H27C H34B 2.8384 no . . H28B H30C 3.5444 no . . H30A H31A 3.5966 no . . H30A H31C 3.5795 no . . H30A H32A 2.4980 no . . H30A H32B 3.5795 no . . H30A H32C 2.9697 no . . H30B H31A 2.5230 no . . H30B H31B 3.5954 no . . H30B H31C 2.9798 no . . H30B H32A 2.9112 no . . H30B H32B 3.5390 no . . H30B H32C 2.4371 no . . H30C H31A 2.9690 no . . H30C H31B 3.5762 no . . H30C H31C 2.4914 no . . H30C H32A 3.5689 no . . H30C H32C 3.5394 no . . H31A H32A 3.5495 no . . H31A H32B 2.9281 no . . H31A H32C 2.4481 no . . H31B H32A 3.5883 no . . H31B H32B 2.5087 no . . H31B H32C 2.9714 no . . H31C H32B 3.5774 no . . H31C H32C 3.5464 no . . Mn1 H5 3.2779 no . . O1 H17B 3.0593 no . 4_665 O2 H27A 3.5004 no . 2_654 O3 H34A 2.7795 no . 4_664 O3 H37A 2.8862 no . 4_664 O3 H37C 3.5986 no . 4_664 O4 H5 1.7505 no . . O4 H6 3.5998 no . . O4 H7 3.5705 no . . O4 H35A 2.9082 no . . O4 H35B 3.5341 no . . O5 H6 2.5194 no . . O5 H7 1.8151 no . . O5 H13A 3.0380 no . 1_545 O5 H14B 3.0444 no . 1_545 O5 H34C 2.8246 no . . O5 H37A 3.2890 no . . O6 H5 3.1462 no . . O6 H7 2.7618 no . . O6 H12B 3.0984 no . 1_545 O6 H13A 3.0693 no . 1_545 O6 H14A 2.9761 no . 4_664 O6 H14C 3.2729 no . 4_664 O6 H16B 3.1145 no . . O6 H17A 2.4720 no . . O6 H18 2.8861 no . . O7 H5 3.0235 no . . O7 H6 2.6146 no . . O7 H12B 3.5580 no . 1_545 O7 H13B 2.7035 no . 4_665 O7 H14B 2.8171 no . 1_545 O7 H32B 2.8845 no . 4_655 O7 H32C 3.2137 no . 4_655 O7 H35C 3.5749 no . . O7 H36A 3.2878 no . . O7 H36B 2.8458 no . . N1 H33C 3.4117 no . 4_665 N1 H34A 3.2390 no . 4_664 N1 H34C 3.5849 no . 4_664 N2 H5 2.9413 no . . N2 H6 3.0544 no . . C1 H17A 3.2998 no . 4_665 C1 H17B 2.8068 no . 4_665 C1 H37A 3.5574 no . 4_664 C1 H37B 3.3899 no . 4_664 C2 H17A 3.1698 no . 4_665 C2 H17B 3.3721 no . 4_665 C2 H37B 3.1241 no . 4_664 C3 H17A 3.2760 no . 4_665 C3 H36C 3.4168 no . 4_665 C3 H37B 2.9218 no . 4_664 C4 H17A 3.5314 no . 4_665 C4 H18 3.2251 no . 4_665 C4 H37B 3.0608 no . 4_664 C5 H17A 3.5974 no . 4_665 C5 H17B 3.5049 no . 4_665 C5 H18 3.1868 no . 4_665 C5 H28A 3.4367 no . 3_465 C5 H28B 3.5154 no . 3_465 C5 H34C 3.5005 no . 4_664 C5 H37A 3.3647 no . 4_664 C5 H37B 3.3266 no . 4_664 C6 H17A 3.4926 no . 4_665 C6 H17B 2.8773 no . 4_665 C6 H34C 3.4683 no . 4_664 C6 H37A 3.2667 no . 4_664 C6 H37B 3.4798 no . 4_664 C8 H9A 3.3550 no . 2_654 C8 H9C 3.4980 no . 2_654 C9 H8C 3.4167 no . 2_655 C9 H16A 3.3775 no . 4_665 C9 H17A 3.5595 no . 4_665 C10 H30B 3.2457 no . 2_665 C10 H31A 3.4927 no . 2_665 C10 H32C 3.1166 no . 2_665 C10 H36C 3.3468 no . 4_665 C12 H23 3.4464 no . 4_665 C12 H28B 3.4380 no . 3_465 C12 H32A 3.1997 no . 4_665 C12 H36B 3.4756 no . 1_565 C13 H14A 3.4730 no . 4_674 C13 H14B 3.5834 no . 4_674 C13 H23 3.4837 no . 1_565 C13 H31B 3.2562 no . 1_565 C13 H32B 3.0510 no . 1_565 C13 H35B 3.4773 no . 1_565 C13 H35C 3.5428 no . 1_565 C13 H37B 3.3953 no . 4_664 C14 H13A 3.5795 no . 4_675 C14 H13B 3.3483 no . 4_675 C14 H18 3.2456 no . 4_665 C14 H23 3.3960 no . 4_665 C14 H35C 2.9008 no . 1_565 C14 H36C 3.5283 no . 4_665 C15 H17B 3.2836 no . 4_665 C15 H28A 3.4484 no . 3_465 C15 H33A 3.3453 no . 4_665 C15 H33C 3.4662 no . 4_665 C15 H34A 3.2832 no . 4_664 C15 H34B 3.4501 no . 4_664 C15 H34C 3.0292 no . 4_664 C16 H6 3.0147 no . . C16 H9C 3.4246 no . 4_664 C16 H33C 3.1033 no . 4_665 C16 H34A 3.4119 no . 4_664 C16 H34B 3.3938 no . 4_664 C16 H36A 3.5800 no . . C17 H6 2.8391 no . . C17 H9C 3.4136 no . 4_664 C17 H34A 3.1349 no . 4_664 C17 H34B 3.5087 no . 4_664 C18 H5 2.9853 no . . C18 H6 3.1337 no . . C18 H14A 3.2575 no . 4_664 C18 H28A 3.4512 no . 2_654 C19 H5 3.4533 no . . C19 H27A 3.3982 no . 2_654 C19 H27B 3.5753 no . 2_654 C19 H35B 3.2090 no . . C20 H27A 3.5929 no . 2_654 C20 H27B 3.2581 no . 2_654 C20 H35B 3.3257 no . . C21 H27B 3.2296 no . 2_654 C21 H30A 3.3440 no . 2_655 C21 H35B 3.3169 no . . C22 H27B 3.5780 no . 2_654 C22 H28C 3.2680 no . 2_654 C22 H35B 3.2400 no . . C23 H12C 3.3343 no . 4_664 C23 H13A 3.5352 no . 1_545 C23 H14A 3.4486 no . 4_664 C23 H28A 3.5680 no . 2_654 C23 H28C 3.0179 no . 2_654 C23 H35B 3.0112 no . . C24 H5 3.1948 no . . C24 H28A 3.3102 no . 2_654 C24 H28C 3.3958 no . 2_654 C24 H35B 2.9860 no . . C26 H15 3.4438 no . 3_565 C26 H16A 3.4485 no . 3_565 C26 H27A 3.3372 no . 2_654 C26 H27B 3.5127 no . 2_654 C27 H26A 3.0608 no . 2_655 C27 H26C 3.5985 no . 2_655 C27 H33A 3.5213 no . 2_655 C27 H33B 3.5494 no . 2_655 C27 H35A 3.5815 no . . C28 H5A 3.0195 no . 3_565 C28 H12C 3.1326 no . 3_565 C28 H15 3.2666 no . 3_565 C28 H33A 3.3415 no . 2_655 C30 H31B 3.4521 no . 2_654 C30 H31C 3.3608 no . 2_654 C30 H35A 3.3270 no . 2_654 C30 H35B 3.1099 no . 2_654 C30 H35C 3.0550 no . 2_654 C31 H10A 3.1023 no . 1_545 C31 H13C 3.2918 no . 1_545 C31 H30A 3.3822 no . 2_655 C31 H30B 3.4587 no . 2_655 C31 H36B 3.4987 no . 3_555 C31 H36C 3.5291 no . 3_555 C32 H12B 3.4588 no . 4_664 C32 H12C 3.5036 no . 4_664 C32 H13B 3.5544 no . 1_545 C32 H31C 3.3138 no . 2_654 C32 H36B 3.2128 no . 4_654 C33 H9A 3.5677 no . 2_654 C33 H15 3.4882 no . 4_664 C33 H16B 3.5194 no . 4_664 C33 H26B 3.2715 no . 2_654 C33 H27A 3.0244 no . 2_654 C33 H28A 3.3221 no . 2_654 C33 H34A 3.3670 no . 4_664 C33 H37A 3.2575 no . 4_664 C33 H37C 3.3919 no . 4_664 C34 H5 2.5399 no . . C34 H15 3.2477 no . 4_665 C34 H16A 3.3913 no . 4_665 C34 H17B 2.9736 no . 4_665 C34 H26A 3.5608 no . 2_655 C34 H35A 3.1286 no . . C34 H37A 3.1759 no . . C35 H7 2.9085 no . . C35 H12A 3.4696 no . 4_665 C35 H13A 3.2512 no . 1_545 C35 H13C 3.5182 no . 1_545 C35 H14B 3.1483 no . 1_545 C35 H14C 3.3232 no . 1_545 C35 H30A 3.0851 no . 2_655 C35 H30B 3.5914 no . 2_655 C35 H30C 2.8728 no . 2_655 C35 H34C 3.1883 no . . C36 H7 3.3477 no . . C36 H9C 3.4507 no . 4_664 C36 H10C 3.1516 no . 4_664 C36 H12B 3.1410 no . 1_545 C36 H14C 3.4262 no . 4_664 C36 H16B 3.5727 no . . C36 H17A 3.0784 no . . C36 H31A 3.2787 no . 3_455 C36 H31C 3.5849 no . 3_455 C36 H37C 3.4636 no . . C37 H6 3.3144 no . . C37 H10B 3.4583 no . 3_465 C37 H13B 3.2208 no . 4_665 C37 H16B 3.5286 no . . C37 H32B 3.4937 no . 4_655 C37 H32C 3.4746 no . 4_655 C37 H33C 3.2216 no . 4_665 C37 H34C 3.5330 no . . C37 H36A 3.5773 no . . H3 H30B 3.1735 no . 2_665 H3 H31B 3.1188 no . 1_565 H3 H36C 2.9358 no . 4_665 H3 H37B 3.2851 no . 4_664 H5 Mn1 3.2779 no . . H5 O4 1.7505 no . . H5 O6 3.1462 no . . H5 O7 3.0235 no . . H5 N2 2.9413 no . . H5 C18 2.9853 no . . H5 C19 3.4533 no . . H5 C24 3.1948 no . . H5 C34 2.5399 no . . H5 H6 2.5345 no . . H5 H7 2.1996 no . . H5 H16B 3.0853 no . . H5 H18 3.4525 no . . H5 H34A 3.1235 no . . H5 H34B 3.2587 no . . H5 H34C 2.3664 no . . H5 H37A 3.1943 no . . H5A C28 3.0195 no . 3_465 H5A H18 3.2580 no . 4_665 H5A H28A 2.6911 no . 3_465 H5A H28B 2.5780 no . 3_465 H5A H28C 3.3624 no . 3_465 H5A H34C 3.1838 no . 4_664 H6 O4 3.5998 no . . H6 O5 2.5194 no . . H6 O7 2.6146 no . . H6 N2 3.0544 no . . H6 C16 3.0147 no . . H6 C17 2.8391 no . . H6 C18 3.1337 no . . H6 C37 3.3144 no . . H6 H5 2.5345 no . . H6 H7 2.2896 no . . H6 H13A 3.4466 no . 1_545 H6 H14A 3.5951 no . 4_664 H6 H16A 3.5776 no . . H6 H16B 2.3810 no . . H6 H17A 2.2993 no . . H6 H18 2.9412 no . . H6 H37A 3.4473 no . . H6 H37C 3.2082 no . . H7 O4 3.5705 no . . H7 O5 1.8151 no . . H7 O6 2.7618 no . . H7 C35 2.9085 no . . H7 C36 3.3477 no . . H7 H5 2.1996 no . . H7 H6 2.2896 no . . H7 H13B 3.0668 no . 4_665 H7 H14B 2.7099 no . 1_545 H7 H16B 3.4521 no . . H7 H34C 3.1706 no . . H7 H35A 3.3505 no . . H7 H35C 2.9443 no . . H7 H36A 3.4760 no . . H7 H36B 3.1651 no . . H8A H9A 3.2536 no . 2_654 H8B H9A 3.3895 no . 2_654 H8B H9C 3.1633 no . 2_654 H8B H33C 3.4674 no . 2_655 H8B H36A 3.3371 no . 3_565 H8C C9 3.4167 no . 2_654 H8C H9A 2.8831 no . 2_654 H8C H9C 3.0540 no . 2_654 H8C H10B 3.4450 no . 2_654 H8C H31A 3.4950 no . 1_565 H8C H36A 3.5012 no . 3_565 H8C H37B 3.1114 no . 4_664 H8C H37C 3.5106 no . 4_664 H9A C8 3.3550 no . 2_655 H9A C33 3.5677 no . 2_655 H9A H8A 3.2536 no . 2_655 H9A H8B 3.3895 no . 2_655 H9A H8C 2.8831 no . 2_655 H9A H26A 3.5722 no . 2_655 H9A H26C 3.1335 no . 2_655 H9A H33B 2.7203 no . 2_655 H9A H33C 3.5941 no . 2_655 H9B H16A 3.0377 no . 4_665 H9B H17A 3.5265 no . 4_665 H9B H17B 3.3037 no . 4_665 H9B H26A 3.1505 no . 2_655 H9B H26C 3.4694 no . 2_655 H9C C8 3.4980 no . 2_655 H9C C16 3.4246 no . 4_665 H9C C17 3.4136 no . 4_665 H9C C36 3.4507 no . 4_665 H9C H8B 3.1633 no . 2_655 H9C H8C 3.0540 no . 2_655 H9C H16A 2.8236 no . 4_665 H9C H17A 2.9193 no . 4_665 H9C H17B 3.4481 no . 4_665 H9C H36A 2.8036 no . 4_665 H9C H36C 3.2902 no . 4_665 H10A C31 3.1023 no . 1_565 H10A H30B 2.9123 no . 2_665 H10A H31A 2.8086 no . 1_565 H10A H31B 2.7245 no . 1_565 H10A H31C 3.2846 no . 1_565 H10A H32C 2.9866 no . 2_665 H10B C37 3.4583 no . 3_565 H10B H8C 3.4450 no . 2_655 H10B H31A 3.3894 no . 2_665 H10B H32C 2.7459 no . 2_665 H10B H36A 3.3046 no . 3_565 H10B H37B 3.5471 no . 3_565 H10B H37C 2.6207 no . 3_565 H10C C36 3.1516 no . 4_665 H10C H30B 2.7768 no . 2_665 H10C H31A 2.8071 no . 2_665 H10C H32C 3.0961 no . 2_665 H10C H36A 3.0739 no . 4_665 H10C H36C 2.3902 no . 4_665 H12A C35 3.4696 no . 4_664 H12A H14B 3.5494 no . 4_674 H12A H28B 3.1287 no . 3_465 H12A H30C 3.4766 no . 3_465 H12A H35A 3.3585 no . 4_664 H12A H35C 2.8177 no . 4_664 H12B O6 3.0984 no . 1_565 H12B O7 3.5580 no . 1_565 H12B C32 3.4588 no . 4_665 H12B C36 3.1410 no . 1_565 H12B H23 3.5608 no . 4_665 H12B H32A 2.7878 no . 4_665 H12B H32B 3.3506 no . 4_665 H12B H36B 2.5285 no . 1_565 H12B H36C 3.3913 no . 1_565 H12C C23 3.3343 no . 4_665 H12C C28 3.1326 no . 3_465 H12C C32 3.5036 no . 4_665 H12C H18 3.1305 no . 4_665 H12C H23 2.6570 no . 4_665 H12C H28A 3.2256 no . 3_465 H12C H28B 2.8485 no . 3_465 H12C H28C 2.8109 no . 3_465 H12C H32A 2.7228 no . 4_665 H12C H32B 3.4328 no . 4_665 H13A O5 3.0380 no . 1_565 H13A O6 3.0693 no . 1_565 H13A C14 3.5795 no . 4_674 H13A C23 3.5352 no . 1_565 H13A C35 3.2512 no . 1_565 H13A H6 3.4466 no . 1_565 H13A H14A 2.9563 no . 4_674 H13A H14B 3.4813 no . 4_674 H13A H23 3.0826 no . 1_565 H13A H32B 3.3009 no . 1_565 H13A H35B 2.9998 no . 1_565 H13A H35C 3.1697 no . 1_565 H13B O7 2.7035 no . 4_664 H13B C14 3.3483 no . 4_674 H13B C32 3.5544 no . 1_565 H13B C37 3.2208 no . 4_664 H13B H7 3.0668 no . 4_664 H13B H14A 3.0784 no . 4_674 H13B H14B 2.8189 no . 4_674 H13B H23 3.3812 no . 1_565 H13B H31B 3.4495 no . 1_565 H13B H32B 2.5837 no . 1_565 H13B H37B 2.7903 no . 4_664 H13C C31 3.2918 no . 1_565 H13C C35 3.5182 no . 1_565 H13C H23 3.4181 no . 1_565 H13C H30B 3.5544 no . 2_665 H13C H31B 2.3574 no . 1_565 H13C H32B 2.8073 no . 1_565 H13C H35B 3.0559 no . 1_565 H13C H35C 3.2327 no . 1_565 H13C H37B 3.3023 no . 4_664 H14A O6 2.9761 no . 4_665 H14A C13 3.4730 no . 4_675 H14A C18 3.2575 no . 4_665 H14A C23 3.4486 no . 4_665 H14A H6 3.5951 no . 4_665 H14A H13A 2.9563 no . 4_675 H14A H13B 3.0784 no . 4_675 H14A H18 2.3641 no . 4_665 H14A H23 2.6037 no . 4_665 H14A H32B 3.4470 no . 4_665 H14A H36C 3.4343 no . 4_665 H14B O5 3.0444 no . 1_565 H14B O7 2.8171 no . 1_565 H14B C13 3.5834 no . 4_675 H14B C35 3.1483 no . 1_565 H14B H7 2.7099 no . 1_565 H14B H12A 3.5494 no . 4_675 H14B H13A 3.4813 no . 4_675 H14B H13B 2.8189 no . 4_675 H14B H23 3.4947 no . 4_665 H14B H32B 3.3267 no . 4_665 H14B H35B 3.5655 no . 1_565 H14B H35C 2.4865 no . 1_565 H14C O6 3.2729 no . 4_665 H14C C35 3.3232 no . 1_565 H14C C36 3.4262 no . 4_665 H14C H30B 3.2977 no . 2_665 H14C H30C 3.5575 no . 2_665 H14C H35B 3.5080 no . 1_565 H14C H35C 2.4633 no . 1_565 H14C H36C 2.7635 no . 4_665 H15 C26 3.4438 no . 3_465 H15 C28 3.2666 no . 3_465 H15 C33 3.4882 no . 4_665 H15 C34 3.2477 no . 4_664 H15 H26A 3.1912 no . 3_465 H15 H26B 2.9113 no . 3_465 H15 H28A 2.6353 no . 3_465 H15 H28B 3.0738 no . 3_465 H15 H33A 2.9098 no . 4_665 H15 H33C 3.1822 no . 4_665 H15 H34A 3.3458 no . 4_664 H15 H34B 3.0659 no . 4_664 H15 H34C 2.8098 no . 4_664 H16A C9 3.3775 no . 4_664 H16A C26 3.4485 no . 3_465 H16A C34 3.3913 no . 4_664 H16A H6 3.5776 no . . H16A H9B 3.0377 no . 4_664 H16A H9C 2.8236 no . 4_664 H16A H26A 3.2703 no . 3_465 H16A H26B 2.7780 no . 3_465 H16A H33C 2.9941 no . 4_665 H16A H34A 3.2651 no . 4_664 H16A H34B 2.7977 no . 4_664 H16A H36A 3.5959 no . . H16B O6 3.1145 no . . H16B C33 3.5194 no . 4_665 H16B C36 3.5727 no . . H16B C37 3.5286 no . . H16B H5 3.0853 no . . H16B H6 2.3810 no . . H16B H7 3.4521 no . . H16B H33C 2.5945 no . 4_665 H16B H36A 3.0331 no . . H16B H37A 3.1766 no . . H16B H37C 3.2207 no . . H17A O6 2.4720 no . . H17A C1 3.2998 no . 4_664 H17A C2 3.1698 no . 4_664 H17A C3 3.2760 no . 4_664 H17A C4 3.5314 no . 4_664 H17A C5 3.5974 no . 4_664 H17A C6 3.4926 no . 4_664 H17A C9 3.5595 no . 4_664 H17A C36 3.0784 no . . H17A H6 2.2993 no . . H17A H9B 3.5265 no . 4_664 H17A H9C 2.9193 no . 4_664 H17A H36A 2.9424 no . . H17A H36C 3.2190 no . . H17B O1 3.0593 no . 4_664 H17B C1 2.8068 no . 4_664 H17B C2 3.3721 no . 4_664 H17B C5 3.5049 no . 4_664 H17B C6 2.8773 no . 4_664 H17B C15 3.2836 no . 4_664 H17B C34 2.9736 no . 4_664 H17B H9B 3.3037 no . 4_664 H17B H9C 3.4481 no . 4_664 H17B H34A 2.2940 no . 4_664 H17B H34B 2.8054 no . 4_664 H18 O6 2.8861 no . . H18 C4 3.2251 no . 4_664 H18 C5 3.1868 no . 4_664 H18 C14 3.2456 no . 4_664 H18 H5 3.4525 no . . H18 H5A 3.2580 no . 4_664 H18 H6 2.9412 no . . H18 H12C 3.1305 no . 4_664 H18 H14A 2.3641 no . 4_664 H18 H28A 3.5728 no . 2_654 H21 H27B 3.5132 no . 2_654 H21 H30A 3.2160 no . 2_655 H21 H32A 3.5456 no . 2_655 H21 H35A 3.5549 no . 2_654 H23 C12 3.4464 no . 4_664 H23 C13 3.4837 no . 1_545 H23 C14 3.3960 no . 4_664 H23 H12B 3.5608 no . 4_664 H23 H12C 2.6570 no . 4_664 H23 H13A 3.0826 no . 1_545 H23 H13B 3.3812 no . 1_545 H23 H13C 3.4181 no . 1_545 H23 H14A 2.6037 no . 4_664 H23 H14B 3.4947 no . 4_664 H23 H28C 3.1494 no . 2_654 H23 H35B 3.4309 no . . H26A C27 3.0608 no . 2_654 H26A C34 3.5608 no . 2_654 H26A H9A 3.5722 no . 2_654 H26A H9B 3.1505 no . 2_654 H26A H15 3.1912 no . 3_565 H26A H16A 3.2703 no . 3_565 H26A H27A 2.8648 no . 2_654 H26A H27B 2.8083 no . 2_654 H26A H27C 2.9885 no . 2_654 H26A H34B 2.7900 no . 2_654 H26A H34C 3.4852 no . 2_654 H26B C33 3.2715 no . 2_655 H26B H15 2.9113 no . 3_565 H26B H16A 2.7780 no . 3_565 H26B H33A 2.9443 no . 2_655 H26B H33B 3.3424 no . 2_655 H26B H33C 2.9932 no . 2_655 H26C C27 3.5985 no . 2_654 H26C H9A 3.1335 no . 2_654 H26C H9B 3.4694 no . 2_654 H26C H27A 2.9617 no . 2_654 H26C H27B 3.5584 no . 2_654 H27A O2 3.5004 no . 2_655 H27A C19 3.3982 no . 2_655 H27A C20 3.5929 no . 2_655 H27A C26 3.3372 no . 2_655 H27A C33 3.0244 no . 2_655 H27A H26A 2.8648 no . 2_655 H27A H26C 2.9617 no . 2_655 H27A H33A 2.6640 no . 2_655 H27A H33B 2.5744 no . 2_655 H27A H33C 3.4393 no . 2_655 H27B C19 3.5753 no . 2_655 H27B C20 3.2581 no . 2_655 H27B C21 3.2296 no . 2_655 H27B C22 3.5780 no . 2_655 H27B C26 3.5127 no . 2_655 H27B H21 3.5132 no . 2_655 H27B H26A 2.8083 no . 2_655 H27B H26C 3.5584 no . 2_655 H27B H30A 3.2055 no . 2_655 H27B H35A 2.8901 no . . H27B H35B 3.4817 no . . H27C H26A 2.9885 no . 2_655 H27C H35A 3.4214 no . . H28A C5 3.4367 no . 3_565 H28A C15 3.4484 no . 3_565 H28A C18 3.4512 no . 2_655 H28A C23 3.5680 no . 2_655 H28A C24 3.3102 no . 2_655 H28A C33 3.3221 no . 2_655 H28A H5A 2.6911 no . 3_565 H28A H12C 3.2256 no . 3_565 H28A H15 2.6353 no . 3_565 H28A H18 3.5728 no . 2_655 H28A H33A 2.4187 no . 2_655 H28B C5 3.5154 no . 3_565 H28B C12 3.4380 no . 3_565 H28B H5A 2.5780 no . 3_565 H28B H12A 3.1287 no . 3_565 H28B H12C 2.8485 no . 3_565 H28B H15 3.0738 no . 3_565 H28B H35A 3.2994 no . 2_654 H28C C22 3.2680 no . 2_655 H28C C23 3.0179 no . 2_655 H28C C24 3.3958 no . 2_655 H28C H5A 3.3624 no . 3_565 H28C H12C 2.8109 no . 3_565 H28C H23 3.1494 no . 2_655 H28C H30A 2.9808 no . 2_655 H28C H32A 3.0422 no . 2_655 H30A C21 3.3440 no . 2_654 H30A C31 3.3822 no . 2_654 H30A C35 3.0851 no . 2_654 H30A H21 3.2160 no . 2_654 H30A H27B 3.2055 no . 2_654 H30A H28C 2.9808 no . 2_654 H30A H31B 3.0799 no . 2_654 H30A H31C 2.8093 no . 2_654 H30A H35A 3.0450 no . 2_654 H30A H35B 2.6295 no . 2_654 H30A H35C 3.0755 no . 2_654 H30B C10 3.2457 no . 2_644 H30B C31 3.4587 no . 2_654 H30B C35 3.5914 no . 2_654 H30B H3 3.1735 no . 2_644 H30B H10A 2.9123 no . 2_644 H30B H10C 2.7768 no . 2_644 H30B H13C 3.5544 no . 2_644 H30B H14C 3.2977 no . 2_644 H30B H31B 2.9135 no . 2_654 H30B H31C 3.1187 no . 2_654 H30B H35B 3.2887 no . 2_654 H30B H35C 3.1394 no . 2_654 H30B H36C 3.0803 no . 3_555 H30C C35 2.8728 no . 2_654 H30C H12A 3.4766 no . 3_565 H30C H14C 3.5575 no . 2_644 H30C H35A 2.7430 no . 2_654 H30C H35B 2.9261 no . 2_654 H30C H35C 2.4754 no . 2_654 H30C H36C 3.5346 no . 3_555 H31A C10 3.4927 no . 2_644 H31A C36 3.2787 no . 3_555 H31A H8C 3.4950 no . 1_545 H31A H10A 2.8086 no . 1_545 H31A H10B 3.3894 no . 2_644 H31A H10C 2.8071 no . 2_644 H31A H36A 3.3500 no . 3_555 H31A H36B 3.0922 no . 3_555 H31A H36C 2.8628 no . 3_555 H31B C13 3.2562 no . 1_545 H31B C30 3.4521 no . 2_655 H31B H3 3.1188 no . 1_545 H31B H10A 2.7245 no . 1_545 H31B H13B 3.4495 no . 1_545 H31B H13C 2.3574 no . 1_545 H31B H30A 3.0799 no . 2_655 H31B H30B 2.9135 no . 2_655 H31B H35B 3.4257 no . . H31C C30 3.3608 no . 2_655 H31C C32 3.3138 no . 2_655 H31C C36 3.5849 no . 3_555 H31C H10A 3.2846 no . 1_545 H31C H30A 2.8093 no . 2_655 H31C H30B 3.1187 no . 2_655 H31C H32A 2.7134 no . 2_655 H31C H32C 3.1096 no . 2_655 H31C H36B 2.9892 no . 3_555 H31C H36C 3.3624 no . 3_555 H32A C12 3.1997 no . 4_664 H32A H12B 2.7878 no . 4_664 H32A H12C 2.7228 no . 4_664 H32A H21 3.5456 no . 2_654 H32A H28C 3.0422 no . 2_654 H32A H31C 2.7134 no . 2_654 H32A H36B 2.9160 no . 4_654 H32B O7 2.8845 no . 4_654 H32B C13 3.0510 no . 1_545 H32B C37 3.4937 no . 4_654 H32B H12B 3.3506 no . 4_664 H32B H12C 3.4328 no . 4_664 H32B H13A 3.3009 no . 1_545 H32B H13B 2.5837 no . 1_545 H32B H13C 2.8073 no . 1_545 H32B H14A 3.4470 no . 4_664 H32B H14B 3.3267 no . 4_664 H32B H36B 3.4150 no . 4_654 H32B H37B 3.2282 no . 4_654 H32C O7 3.2137 no . 4_654 H32C C10 3.1166 no . 2_644 H32C C37 3.4746 no . 4_654 H32C H10A 2.9866 no . 2_644 H32C H10B 2.7459 no . 2_644 H32C H10C 3.0961 no . 2_644 H32C H31C 3.1096 no . 2_654 H32C H36B 2.8094 no . 4_654 H32C H37B 3.3609 no . 4_654 H32C H37C 3.2528 no . 4_654 H33A C15 3.3453 no . 4_664 H33A C27 3.5213 no . 2_654 H33A C28 3.3415 no . 2_654 H33A H15 2.9098 no . 4_664 H33A H26B 2.9443 no . 2_654 H33A H27A 2.6640 no . 2_654 H33A H28A 2.4187 no . 2_654 H33B C27 3.5494 no . 2_654 H33B H9A 2.7203 no . 2_654 H33B H26B 3.3424 no . 2_654 H33B H27A 2.5744 no . 2_654 H33B H37C 3.4106 no . 4_664 H33C N1 3.4117 no . 4_664 H33C C15 3.4662 no . 4_664 H33C C16 3.1033 no . 4_664 H33C C37 3.2216 no . 4_664 H33C H8B 3.4674 no . 2_654 H33C H9A 3.5941 no . 2_654 H33C H15 3.1822 no . 4_664 H33C H16A 2.9941 no . 4_664 H33C H16B 2.5945 no . 4_664 H33C H26B 2.9932 no . 2_654 H33C H27A 3.4393 no . 2_654 H33C H34A 3.0995 no . 4_664 H33C H37A 2.7845 no . 4_664 H33C H37C 2.7746 no . 4_664 H34A O3 2.7795 no . 4_665 H34A N1 3.2390 no . 4_665 H34A C15 3.2832 no . 4_665 H34A C16 3.4119 no . 4_665 H34A C17 3.1349 no . 4_665 H34A C33 3.3670 no . 4_665 H34A H5 3.1235 no . . H34A H15 3.3458 no . 4_665 H34A H16A 3.2651 no . 4_665 H34A H17B 2.2940 no . 4_665 H34A H33C 3.0995 no . 4_665 H34A H37A 2.9565 no . . H34B C15 3.4501 no . 4_665 H34B C16 3.3938 no . 4_665 H34B C17 3.5087 no . 4_665 H34B H5 3.2587 no . . H34B H15 3.0659 no . 4_665 H34B H16A 2.7977 no . 4_665 H34B H17B 2.8054 no . 4_665 H34B H26A 2.7900 no . 2_655 H34B H35A 3.3665 no . . H34C O5 2.8246 no . . H34C N1 3.5849 no . 4_665 H34C C5 3.5005 no . 4_665 H34C C6 3.4683 no . 4_665 H34C C15 3.0292 no . 4_665 H34C C35 3.1883 no . . H34C C37 3.5330 no . . H34C H5 2.3664 no . . H34C H5A 3.1838 no . 4_665 H34C H7 3.1706 no . . H34C H15 2.8098 no . 4_665 H34C H26A 3.4852 no . 2_655 H34C H35A 2.6406 no . . H34C H37A 2.6581 no . . H35A O4 2.9082 no . . H35A C27 3.5815 no . . H35A C30 3.3270 no . 2_655 H35A C34 3.1286 no . . H35A H7 3.3505 no . . H35A H12A 3.3585 no . 4_665 H35A H21 3.5549 no . 2_655 H35A H27B 2.8901 no . . H35A H27C 3.4214 no . . H35A H28B 3.2994 no . 2_655 H35A H30A 3.0450 no . 2_655 H35A H30C 2.7430 no . 2_655 H35A H34B 3.3665 no . . H35A H34C 2.6406 no . . H35B O4 3.5341 no . . H35B C13 3.4773 no . 1_545 H35B C19 3.2090 no . . H35B C20 3.3257 no . . H35B C21 3.3169 no . . H35B C22 3.2400 no . . H35B C23 3.0112 no . . H35B C24 2.9860 no . . H35B C30 3.1099 no . 2_655 H35B H13A 2.9998 no . 1_545 H35B H13C 3.0559 no . 1_545 H35B H14B 3.5655 no . 1_545 H35B H14C 3.5080 no . 1_545 H35B H23 3.4309 no . . H35B H27B 3.4817 no . . H35B H30A 2.6295 no . 2_655 H35B H30B 3.2887 no . 2_655 H35B H30C 2.9261 no . 2_655 H35B H31B 3.4257 no . . H35C O7 3.5749 no . . H35C C13 3.5428 no . 1_545 H35C C14 2.9008 no . 1_545 H35C C30 3.0550 no . 2_655 H35C H7 2.9443 no . . H35C H12A 2.8177 no . 4_665 H35C H13A 3.1697 no . 1_545 H35C H13C 3.2327 no . 1_545 H35C H14B 2.4865 no . 1_545 H35C H14C 2.4633 no . 1_545 H35C H30A 3.0755 no . 2_655 H35C H30B 3.1394 no . 2_655 H35C H30C 2.4754 no . 2_655 H36A O7 3.2878 no . . H36A C16 3.5800 no . . H36A C37 3.5773 no . . H36A H7 3.4760 no . . H36A H8B 3.3371 no . 3_465 H36A H8C 3.5012 no . 3_465 H36A H9C 2.8036 no . 4_664 H36A H10B 3.3046 no . 3_465 H36A H10C 3.0739 no . 4_664 H36A H16A 3.5959 no . . H36A H16B 3.0331 no . . H36A H17A 2.9424 no . . H36A H31A 3.3500 no . 3_455 H36A H37C 2.9641 no . . H36B O7 2.8458 no . . H36B C12 3.4756 no . 1_545 H36B C31 3.4987 no . 3_455 H36B C32 3.2128 no . 4_655 H36B H7 3.1651 no . . H36B H12B 2.5285 no . 1_545 H36B H31A 3.0922 no . 3_455 H36B H31C 2.9892 no . 3_455 H36B H32A 2.9160 no . 4_655 H36B H32B 3.4150 no . 4_655 H36B H32C 2.8094 no . 4_655 H36B H37C 3.2993 no . . H36C C3 3.4168 no . 4_664 H36C C10 3.3468 no . 4_664 H36C C14 3.5283 no . 4_664 H36C C31 3.5291 no . 3_455 H36C H3 2.9358 no . 4_664 H36C H9C 3.2902 no . 4_664 H36C H10C 2.3902 no . 4_664 H36C H12B 3.3913 no . 1_545 H36C H14A 3.4343 no . 4_664 H36C H14C 2.7635 no . 4_664 H36C H17A 3.2190 no . . H36C H30B 3.0803 no . 3_455 H36C H30C 3.5346 no . 3_455 H36C H31A 2.8628 no . 3_455 H36C H31C 3.3624 no . 3_455 H37A O3 2.8862 no . 4_665 H37A O5 3.2890 no . . H37A C1 3.5574 no . 4_665 H37A C5 3.3647 no . 4_665 H37A C6 3.2667 no . 4_665 H37A C33 3.2575 no . 4_665 H37A C34 3.1759 no . . H37A H5 3.1943 no . . H37A H6 3.4473 no . . H37A H16B 3.1766 no . . H37A H33C 2.7845 no . 4_665 H37A H34A 2.9565 no . . H37A H34C 2.6581 no . . H37B C1 3.3899 no . 4_665 H37B C2 3.1241 no . 4_665 H37B C3 2.9218 no . 4_665 H37B C4 3.0608 no . 4_665 H37B C5 3.3266 no . 4_665 H37B C6 3.4798 no . 4_665 H37B C13 3.3953 no . 4_665 H37B H3 3.2851 no . 4_665 H37B H8C 3.1114 no . 4_665 H37B H10B 3.5471 no . 3_465 H37B H13B 2.7903 no . 4_665 H37B H13C 3.3023 no . 4_665 H37B H32B 3.2282 no . 4_655 H37B H32C 3.3609 no . 4_655 H37C O3 3.5986 no . 4_665 H37C C33 3.3919 no . 4_665 H37C C36 3.4636 no . . H37C H6 3.2082 no . . H37C H8C 3.5106 no . 4_665 H37C H10B 2.6207 no . 3_465 H37C H16B 3.2207 no . . H37C H32C 3.2528 no . 4_655 H37C H33B 3.4106 no . 4_665 H37C H33C 2.7746 no . 4_665 H37C H36A 2.9641 no . . H37C H36B 3.2993 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5 O4 . . . 2.575(3) 0.840 1.751 166.5 no O6 H6 O5 . . . 2.981(6) 0.840 2.519 115.6 no O7 H7 O5 . . . 2.645(6) 0.840 1.815 169.4 no _database_code_depnum_ccdc_archive 'CCDC 929389' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data__MntBusalenmCPBA_111025 #TrackingRef 'complex3_MnIV_mCBA.cif' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C50 H64 Cl2 Mn N2 O7 ' _chemical_formula_moiety ? _chemical_formula_weight 930.91 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.277(6) _cell_length_b 14.709(8) _cell_length_c 15.454(9) _cell_angle_alpha 103.09(1) _cell_angle_beta 96.092(8) _cell_angle_gamma 91.910(7) _cell_volume 2478(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5612 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour green _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.247 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 986.00 _exptl_absorpt_coefficient_mu 0.424 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.955 _exptl_absorpt_correction_T_max 0.973 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Saturn CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.57 _diffrn_reflns_number 19822 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9599 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9599 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_ambient_temperature 123.2 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10906 _reflns_number_gt 5376 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.1608 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10906 _refine_ls_number_parameters 559 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0002 _refine_diff_density_max 1.24 _refine_diff_density_min -0.84 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Mn Mn 0.337 0.728 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Mn(1) Mn 0.21879(5) 0.29759(4) 0.48855(3) 0.0268(1) Uani 1.00 1 d . . . Cl(1) Cl 0.5239(2) 0.4223(1) 0.90183(8) 0.0959(6) Uani 1.00 1 d . . . Cl(2) Cl -0.0704(2) 0.0046(1) 0.11112(8) 0.0877(5) Uani 1.00 1 d . . . O(1) O 0.1467(2) 0.2962(2) 0.5912(1) 0.0277(7) Uani 1.00 1 d . . . O(2) O 0.2781(2) 0.1808(2) 0.4768(1) 0.0281(7) Uani 1.00 1 d . . . O(3) O 0.3587(2) 0.3532(2) 0.5634(1) 0.0302(7) Uani 1.00 1 d . . . O(4) O 0.0803(2) 0.2415(2) 0.4098(1) 0.0318(7) Uani 1.00 1 d . . . O(5) O 0.5094(3) 0.3033(3) 0.4835(2) 0.060(1) Uani 1.00 1 d . . . O(6) O -0.0749(2) 0.3146(2) 0.4691(2) 0.0427(8) Uani 1.00 1 d . . . O(7) O 0.4602(5) 0.3142(4) 0.1655(3) 0.112(2) Uani 1.00 1 d . . . N(1) N 0.1674(3) 0.4239(2) 0.4894(2) 0.0262(8) Uani 1.00 1 d . . . N(2) N 0.2851(3) 0.3136(2) 0.3793(2) 0.0270(8) Uani 1.00 1 d . . . C(1) C 0.1286(3) 0.3684(3) 0.6559(2) 0.0262(9) Uani 1.00 1 d . . . C(2) C 0.1075(3) 0.3529(3) 0.7417(2) 0.0255(9) Uani 1.00 1 d . . . C(3) C 0.0884(3) 0.4300(3) 0.8071(2) 0.0277(9) Uani 1.00 1 d . . . C(4) C 0.0882(3) 0.5230(3) 0.7972(2) 0.0276(9) Uani 1.00 1 d . . . C(5) C 0.1064(3) 0.5355(2) 0.7145(2) 0.0278(9) Uani 1.00 1 d . . . C(6) C 0.1259(3) 0.4602(3) 0.6432(2) 0.0270(9) Uani 1.00 1 d . . . C(7) C 0.1075(3) 0.2542(3) 0.7585(2) 0.031(1) Uani 1.00 1 d . . . C(8) C 0.2313(4) 0.2146(3) 0.7475(2) 0.041(1) Uani 1.00 1 d . . . C(9) C 0.0116(4) 0.1898(3) 0.6944(2) 0.037(1) Uani 1.00 1 d . . . C(10) C 0.0815(4) 0.2540(3) 0.8539(2) 0.042(1) Uani 1.00 1 d . . . C(11) C 0.0649(4) 0.6022(3) 0.8751(2) 0.033(1) Uani 1.00 1 d . . . C(12) C 0.1609(4) 0.6058(3) 0.9543(2) 0.049(1) Uani 1.00 1 d . . . C(13) C 0.0650(5) 0.6966(3) 0.8517(3) 0.051(1) Uani 1.00 1 d . . . C(14) C -0.0573(4) 0.5826(3) 0.9041(3) 0.049(1) Uani 1.00 1 d . . . C(15) C 0.1403(3) 0.4827(3) 0.5589(2) 0.0293(10) Uani 1.00 1 d . . . C(16) C 0.1779(4) 0.4528(3) 0.4048(2) 0.034(1) Uani 1.00 1 d . . . C(17) C 0.2903(4) 0.4116(3) 0.3717(2) 0.036(1) Uani 1.00 1 d . . . C(18) C 0.3145(3) 0.2461(3) 0.3185(2) 0.0287(10) Uani 1.00 1 d . . . C(19) C 0.2969(3) 0.1199(3) 0.4020(2) 0.0262(9) Uani 1.00 1 d . . . C(20) C 0.3011(3) 0.0237(3) 0.4024(2) 0.0263(9) Uani 1.00 1 d . . . C(21) C 0.3230(3) -0.0361(3) 0.3233(2) 0.0299(10) Uani 1.00 1 d . . . C(22) C 0.3414(3) -0.0092(3) 0.2436(2) 0.0305(10) Uani 1.00 1 d . . . C(23) C 0.3380(3) 0.0842(3) 0.2456(2) 0.031(1) Uani 1.00 1 d . . . C(24) C 0.3149(3) 0.1500(3) 0.3230(2) 0.0279(10) Uani 1.00 1 d . . . C(25) C 0.2793(3) -0.0108(3) 0.4853(2) 0.0300(10) Uani 1.00 1 d . . . C(26) C 0.1507(4) 0.0076(3) 0.5061(2) 0.040(1) Uani 1.00 1 d . . . C(27) C 0.3676(4) 0.0368(3) 0.5676(2) 0.035(1) Uani 1.00 1 d . . . C(28) C 0.2921(4) -0.1170(3) 0.4705(3) 0.044(1) Uani 1.00 1 d . . . C(29) C 0.3641(4) -0.0837(3) 0.1603(2) 0.037(1) Uani 1.00 1 d . . . C(30) C 0.2552(4) -0.1531(4) 0.1331(3) 0.058(1) Uani 1.00 1 d . . . C(31) C 0.3837(4) -0.0403(3) 0.0818(2) 0.051(1) Uani 1.00 1 d . . . C(32) C 0.4760(4) -0.1342(3) 0.1828(3) 0.051(1) Uani 1.00 1 d . . . C(33) C 0.4697(4) 0.3336(3) 0.5535(2) 0.035(1) Uani 1.00 1 d . . . C(34) C 0.5507(4) 0.3548(3) 0.6405(2) 0.037(1) Uani 1.00 1 d . . . C(35) C 0.5043(4) 0.3774(3) 0.7211(3) 0.047(1) Uani 1.00 1 d . . . C(36) C 0.5819(5) 0.3952(4) 0.7996(3) 0.057(2) Uani 1.00 1 d . . . C(37) C 0.7046(5) 0.3913(4) 0.7981(3) 0.065(2) Uani 1.00 1 d . . . C(38) C 0.7503(4) 0.3683(3) 0.7174(3) 0.059(2) Uani 1.00 1 d . . . C(39) C 0.6731(4) 0.3490(3) 0.6382(3) 0.044(1) Uani 1.00 1 d . . . C(40) C -0.0330(4) 0.2555(3) 0.4135(2) 0.032(1) Uani 1.00 1 d . . . C(41) C -0.1105(4) 0.1926(3) 0.3359(3) 0.041(1) Uani 1.00 1 d . . . C(42) C -0.0603(4) 0.1304(3) 0.2703(3) 0.047(1) Uani 1.00 1 d . . . C(43) C -0.1345(5) 0.0765(3) 0.1980(3) 0.062(2) Uani 1.00 1 d . . . C(44) C -0.2567(6) 0.0806(4) 0.1921(4) 0.077(2) Uani 1.00 1 d . . . C(45) C -0.3060(5) 0.1406(5) 0.2575(4) 0.072(2) Uani 1.00 1 d . . . C(46) C -0.2343(4) 0.1980(4) 0.3308(3) 0.056(2) Uani 1.00 1 d . . . C(47) C 0.5807(6) 0.3911(5) 0.3075(6) 0.112(3) Uani 1.00 1 d . . . C(48) C 0.5810(7) 0.3635(6) 0.2129(6) 0.105(3) Uani 1.00 1 d . . . C(49) C 0.457(1) 0.2861(8) 0.0804(7) 0.175(5) Uani 1.00 1 d . . . C(50) C 0.3360(9) 0.2388(9) 0.0429(5) 0.158(4) Uani 1.00 1 d . . . H(1) H 0.2903 0.2533 0.7910 0.0503 Uiso 1.00 1 calc . . . H(2) H 0.2525 0.2129 0.6897 0.0503 Uiso 1.00 1 calc . . . H(3) H 0.2312 0.1529 0.7578 0.0503 Uiso 1.00 1 calc . . . H(4) H 0.0235 0.1871 0.6338 0.0464 Uiso 1.00 1 calc . . . H(5) H 0.0128 0.1280 0.7043 0.0464 Uiso 1.00 1 calc . . . H(6) H -0.0663 0.2122 0.7037 0.0464 Uiso 1.00 1 calc . . . H(7) H 0.0830 0.1923 0.8640 0.0525 Uiso 1.00 1 calc . . . H(8) H 0.1393 0.2935 0.8970 0.0525 Uiso 1.00 1 calc . . . H(9) H 0.0038 0.2765 0.8641 0.0525 Uiso 1.00 1 calc . . . H(10) H 0.0741 0.4199 0.8644 0.0352 Uiso 1.00 1 calc . . . H(11) H 0.2398 0.6150 0.9371 0.0608 Uiso 1.00 1 calc . . . H(12) H 0.1597 0.5467 0.9720 0.0608 Uiso 1.00 1 calc . . . H(13) H 0.1507 0.6538 1.0043 0.0608 Uiso 1.00 1 calc . . . H(14) H 0.1399 0.7116 0.8316 0.0618 Uiso 1.00 1 calc . . . H(15) H 0.0507 0.7456 0.9003 0.0618 Uiso 1.00 1 calc . . . H(16) H 0.0034 0.6966 0.8023 0.0618 Uiso 1.00 1 calc . . . H(17) H -0.0732 0.6295 0.9546 0.0603 Uiso 1.00 1 calc . . . H(18) H -0.1199 0.5807 0.8565 0.0603 Uiso 1.00 1 calc . . . H(19) H -0.0604 0.5232 0.9201 0.0603 Uiso 1.00 1 calc . . . H(20) H 0.1053 0.5975 0.7048 0.0347 Uiso 1.00 1 calc . . . H(21) H 0.1284 0.5464 0.5542 0.0355 Uiso 1.00 1 calc . . . H(22) H 0.1824 0.5195 0.4138 0.0414 Uiso 1.00 1 calc . . . H(23) H 0.1102 0.4286 0.3611 0.0414 Uiso 1.00 1 calc . . . H(24) H 0.3597 0.4455 0.4084 0.0440 Uiso 1.00 1 calc . . . H(25) H 0.2963 0.4157 0.3114 0.0440 Uiso 1.00 1 calc . . . H(26) H 0.3391 0.2618 0.2651 0.0361 Uiso 1.00 1 calc . . . H(27) H 0.1346 -0.0129 0.5578 0.0495 Uiso 1.00 1 calc . . . H(28) H 0.0943 -0.0246 0.4565 0.0495 Uiso 1.00 1 calc . . . H(29) H 0.1373 0.0732 0.5156 0.0495 Uiso 1.00 1 calc . . . H(30) H 0.3635 0.1036 0.5796 0.0467 Uiso 1.00 1 calc . . . H(31) H 0.3503 0.0161 0.6190 0.0467 Uiso 1.00 1 calc . . . H(32) H 0.4481 0.0227 0.5568 0.0467 Uiso 1.00 1 calc . . . H(33) H 0.2744 -0.1387 0.5211 0.0549 Uiso 1.00 1 calc . . . H(34) H 0.3725 -0.1319 0.4594 0.0549 Uiso 1.00 1 calc . . . H(35) H 0.2395 -0.1500 0.4193 0.0549 Uiso 1.00 1 calc . . . H(36) H 0.3258 -0.1014 0.3234 0.0376 Uiso 1.00 1 calc . . . H(37) H 0.2646 -0.1999 0.0816 0.0714 Uiso 1.00 1 calc . . . H(38) H 0.2412 -0.1819 0.1810 0.0714 Uiso 1.00 1 calc . . . H(39) H 0.1844 -0.1205 0.1201 0.0714 Uiso 1.00 1 calc . . . H(40) H 0.4012 -0.0859 0.0313 0.0591 Uiso 1.00 1 calc . . . H(41) H 0.4519 0.0056 0.0986 0.0591 Uiso 1.00 1 calc . . . H(42) H 0.3163 -0.0081 0.0653 0.0591 Uiso 1.00 1 calc . . . H(43) H 0.5450 -0.0893 0.2009 0.0597 Uiso 1.00 1 calc . . . H(44) H 0.4674 -0.1622 0.2320 0.0597 Uiso 1.00 1 calc . . . H(45) H 0.4937 -0.1804 0.1332 0.0597 Uiso 1.00 1 calc . . . H(46) H 0.3513 0.1044 0.1928 0.0386 Uiso 1.00 1 calc . . . H(47) H 0.4182 0.3802 0.7227 0.0588 Uiso 1.00 1 calc . . . H(48) H 0.7573 0.4048 0.8535 0.0774 Uiso 1.00 1 calc . . . H(49) H 0.8370 0.3657 0.7150 0.0735 Uiso 1.00 1 calc . . . H(50) H 0.7046 0.3306 0.5810 0.0548 Uiso 1.00 1 calc . . . H(51) H 0.0262 0.1245 0.2748 0.0594 Uiso 1.00 1 calc . . . H(52) H -0.3052 0.0408 0.1417 0.0935 Uiso 1.00 1 calc . . . H(53) H -0.3924 0.1444 0.2530 0.0888 Uiso 1.00 1 calc . . . H(54) H -0.2701 0.2417 0.3780 0.0730 Uiso 1.00 1 calc . . . H(55) H 0.5658 0.3380 0.3320 0.1250 Uiso 1.00 1 calc . . . H(56) H 0.5194 0.4338 0.3225 0.1250 Uiso 1.00 1 calc . . . H(57) H 0.6557 0.4221 0.3385 0.1250 Uiso 1.00 1 calc . . . H(58) H 0.6016 0.4197 0.1946 0.1222 Uiso 1.00 1 calc . . . H(59) H 0.6471 0.3237 0.2040 0.1222 Uiso 1.00 1 calc . . . H(60) H 0.4621 0.3446 0.0548 0.1843 Uiso 1.00 1 calc . . . H(61) H 0.5221 0.2529 0.0625 0.1843 Uiso 1.00 1 calc . . . H(62) H 0.3326 0.2156 -0.0224 0.1706 Uiso 1.00 1 calc . . . H(63) H 0.2731 0.2716 0.0575 0.1706 Uiso 1.00 1 calc . . . H(64) H 0.3333 0.1799 0.0646 0.1706 Uiso 1.00 1 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn(1) 0.0299(3) 0.0264(3) 0.0238(2) 0.0036(2) 0.0019(2) 0.0054(2) Cl(1) 0.132(1) 0.113(1) 0.0359(6) -0.026(1) -0.0119(7) 0.0174(7) Cl(2) 0.134(1) 0.0532(9) 0.0596(7) -0.0040(9) -0.0276(8) -0.0017(6) O(1) 0.034(1) 0.026(1) 0.024(1) 0.008(1) 0.007(1) 0.0050(10) O(2) 0.034(1) 0.027(1) 0.024(1) 0.008(1) 0.006(1) 0.0034(10) O(3) 0.029(1) 0.030(1) 0.028(1) 0.001(1) -0.003(1) 0.002(1) O(4) 0.033(2) 0.033(2) 0.027(1) -0.003(1) -0.000(1) 0.005(1) O(5) 0.035(2) 0.098(3) 0.042(2) 0.017(2) 0.002(1) 0.009(2) O(6) 0.033(2) 0.039(2) 0.059(2) 0.008(1) 0.003(1) 0.016(1) O(7) 0.119(4) 0.158(5) 0.105(3) 0.082(4) 0.075(3) 0.087(3) N(1) 0.027(2) 0.027(2) 0.025(1) 0.000(1) -0.000(1) 0.009(1) N(2) 0.027(2) 0.029(2) 0.026(1) -0.000(1) 0.001(1) 0.010(1) C(1) 0.021(2) 0.027(2) 0.028(2) 0.003(2) 0.000(1) 0.002(1) C(2) 0.022(2) 0.029(2) 0.027(2) 0.002(2) -0.000(1) 0.009(1) C(3) 0.022(2) 0.031(2) 0.028(2) 0.002(2) 0.004(1) 0.004(1) C(4) 0.024(2) 0.030(2) 0.028(2) 0.001(2) -0.001(1) 0.007(1) C(5) 0.026(2) 0.024(2) 0.031(2) 0.006(2) -0.003(1) 0.005(1) C(6) 0.024(2) 0.029(2) 0.026(2) 0.006(2) -0.003(1) 0.005(1) C(7) 0.036(2) 0.029(2) 0.030(2) 0.004(2) 0.006(2) 0.008(1) C(8) 0.043(3) 0.040(3) 0.045(2) 0.015(2) 0.009(2) 0.017(2) C(9) 0.043(2) 0.024(2) 0.042(2) -0.004(2) 0.011(2) 0.003(2) C(10) 0.063(3) 0.031(2) 0.036(2) 0.011(2) 0.017(2) 0.012(2) C(11) 0.038(2) 0.029(2) 0.030(2) 0.002(2) 0.008(2) 0.002(1) C(12) 0.058(3) 0.046(3) 0.033(2) -0.004(2) -0.000(2) -0.005(2) C(13) 0.082(4) 0.027(2) 0.042(2) 0.010(2) 0.015(2) 0.000(2) C(14) 0.047(3) 0.042(3) 0.052(2) 0.004(2) 0.009(2) -0.001(2) C(15) 0.031(2) 0.024(2) 0.031(2) 0.005(2) -0.003(2) 0.004(1) C(16) 0.043(2) 0.035(2) 0.028(2) 0.009(2) 0.004(2) 0.013(2) C(17) 0.044(2) 0.033(2) 0.033(2) 0.002(2) 0.002(2) 0.015(2) C(18) 0.031(2) 0.035(2) 0.021(1) -0.001(2) 0.002(1) 0.010(1) C(19) 0.022(2) 0.027(2) 0.027(2) -0.000(2) 0.001(1) 0.001(1) C(20) 0.022(2) 0.027(2) 0.028(2) 0.004(2) 0.003(1) 0.003(1) C(21) 0.025(2) 0.028(2) 0.034(2) 0.000(2) 0.002(2) 0.000(1) C(22) 0.024(2) 0.038(2) 0.027(2) 0.003(2) 0.004(1) 0.001(2) C(23) 0.032(2) 0.036(2) 0.025(2) 0.000(2) 0.004(2) 0.005(1) C(24) 0.027(2) 0.031(2) 0.026(2) 0.001(2) 0.003(1) 0.008(1) C(25) 0.033(2) 0.025(2) 0.033(2) 0.004(2) 0.008(2) 0.006(1) C(26) 0.037(2) 0.040(3) 0.043(2) 0.002(2) 0.012(2) 0.009(2) C(27) 0.036(2) 0.040(2) 0.032(2) 0.012(2) 0.005(2) 0.009(2) C(28) 0.060(3) 0.031(2) 0.047(2) 0.011(2) 0.021(2) 0.013(2) C(29) 0.037(2) 0.039(2) 0.034(2) 0.001(2) 0.010(2) 0.001(2) C(30) 0.059(3) 0.056(3) 0.047(2) -0.004(3) 0.006(2) -0.012(2) C(31) 0.066(3) 0.053(3) 0.028(2) 0.010(2) 0.011(2) -0.003(2) C(32) 0.054(3) 0.055(3) 0.046(2) 0.023(2) 0.020(2) 0.005(2) C(33) 0.034(2) 0.034(2) 0.037(2) 0.005(2) -0.000(2) 0.007(2) C(34) 0.037(2) 0.030(2) 0.042(2) -0.003(2) -0.006(2) 0.011(2) C(35) 0.054(3) 0.041(3) 0.042(2) -0.010(2) -0.010(2) 0.012(2) C(36) 0.069(4) 0.060(3) 0.038(2) -0.016(3) -0.014(2) 0.016(2) C(37) 0.071(4) 0.050(3) 0.066(3) -0.016(3) -0.037(3) 0.023(2) C(38) 0.045(3) 0.049(3) 0.077(3) -0.005(2) -0.023(2) 0.019(3) C(39) 0.038(2) 0.033(2) 0.058(2) -0.000(2) -0.011(2) 0.012(2) C(40) 0.031(2) 0.029(2) 0.041(2) 0.002(2) -0.001(2) 0.021(2) C(41) 0.047(3) 0.042(3) 0.039(2) -0.011(2) -0.008(2) 0.024(2) C(42) 0.058(3) 0.039(3) 0.044(2) -0.010(2) -0.015(2) 0.020(2) C(43) 0.086(4) 0.046(3) 0.049(2) -0.020(3) -0.022(3) 0.019(2) C(44) 0.086(5) 0.073(4) 0.067(3) -0.045(3) -0.033(3) 0.032(3) C(45) 0.057(3) 0.095(5) 0.069(3) -0.032(3) -0.023(3) 0.045(3) C(46) 0.041(3) 0.074(4) 0.059(3) -0.015(2) -0.010(2) 0.038(3) C(47) 0.062(4) 0.091(6) 0.179(8) -0.007(4) 0.033(5) 0.020(5) C(48) 0.079(5) 0.111(6) 0.140(7) -0.009(5) 0.054(5) 0.042(5) C(49) 0.27(1) 0.19(1) 0.120(7) 0.14(1) 0.137(9) 0.088(7) C(50) 0.122(7) 0.29(1) 0.063(4) 0.094(9) -0.008(5) 0.041(6) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 2.0' _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 Mn(1) O(1) 1.861(2) . . yes Mn(1) O(2) 1.842(2) . . yes Mn(1) O(3) 1.896(3) . . yes Mn(1) O(4) 1.912(3) . . yes Mn(1) N(1) 1.963(3) . . yes Mn(1) N(2) 1.975(3) . . yes Cl(1) C(36) 1.742(5) . . yes Cl(2) C(43) 1.748(5) . . yes O(1) C(1) 1.322(4) . . yes O(2) C(19) 1.334(4) . . yes O(3) C(33) 1.311(4) . . yes O(4) C(40) 1.306(4) . . yes O(5) C(33) 1.210(4) . . yes O(6) C(40) 1.222(4) . . yes O(7) C(48) 1.549(9) . . yes O(7) C(49) 1.282(9) . . yes N(1) C(15) 1.288(4) . . yes N(1) C(16) 1.478(4) . . yes N(2) C(17) 1.473(5) . . yes N(2) C(18) 1.282(4) . . yes C(1) C(2) 1.436(4) . . yes C(1) C(6) 1.409(5) . . yes C(2) C(3) 1.377(4) . . yes C(2) C(7) 1.533(5) . . yes C(3) C(4) 1.411(5) . . yes C(4) C(5) 1.367(5) . . yes C(4) C(11) 1.525(5) . . yes C(5) C(6) 1.416(4) . . yes C(6) C(15) 1.439(5) . . yes C(7) C(8) 1.541(5) . . yes C(7) C(9) 1.526(5) . . yes C(7) C(10) 1.535(5) . . yes C(11) C(12) 1.536(5) . . yes C(11) C(13) 1.513(6) . . yes C(11) C(14) 1.531(6) . . yes C(16) C(17) 1.511(5) . . yes C(18) C(24) 1.431(5) . . yes C(19) C(20) 1.418(5) . . yes C(19) C(24) 1.422(5) . . yes C(20) C(21) 1.386(4) . . yes C(20) C(25) 1.520(5) . . yes C(21) C(22) 1.408(5) . . yes C(22) C(23) 1.369(5) . . yes C(22) C(29) 1.541(5) . . yes C(23) C(24) 1.412(4) . . yes C(25) C(26) 1.539(5) . . yes C(25) C(27) 1.543(5) . . yes C(25) C(28) 1.541(5) . . yes C(29) C(30) 1.530(6) . . yes C(29) C(31) 1.525(6) . . yes C(29) C(32) 1.534(6) . . yes C(33) C(34) 1.507(5) . . yes C(34) C(35) 1.378(6) . . yes C(34) C(39) 1.390(6) . . yes C(35) C(36) 1.387(5) . . yes C(36) C(37) 1.389(7) . . yes C(37) C(38) 1.375(7) . . yes C(38) C(39) 1.392(6) . . yes C(40) C(41) 1.509(5) . . yes C(41) C(42) 1.387(6) . . yes C(41) C(46) 1.397(6) . . yes C(42) C(43) 1.390(6) . . yes C(43) C(44) 1.376(8) . . yes C(44) C(45) 1.362(8) . . yes C(45) C(46) 1.406(7) . . yes C(47) C(48) 1.426(10) . . yes C(49) C(50) 1.51(2) . . yes #------------------------------------------------------------------------------ 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 O(1) Mn(1) O(2) 95.9(1) . . . yes O(1) Mn(1) O(3) 88.3(1) . . . yes O(1) Mn(1) O(4) 93.5(1) . . . yes O(1) Mn(1) N(1) 91.0(1) . . . yes O(1) Mn(1) N(2) 172.8(1) . . . yes O(2) Mn(1) O(3) 90.9(1) . . . yes O(2) Mn(1) O(4) 88.8(1) . . . yes O(2) Mn(1) N(1) 173.0(1) . . . yes O(2) Mn(1) N(2) 91.1(1) . . . yes O(3) Mn(1) O(4) 178.2(1) . . . yes O(3) Mn(1) N(1) 88.2(1) . . . yes O(3) Mn(1) N(2) 92.6(1) . . . yes O(4) Mn(1) N(1) 91.8(1) . . . yes O(4) Mn(1) N(2) 85.6(1) . . . yes N(1) Mn(1) N(2) 81.9(1) . . . yes Mn(1) O(1) C(1) 127.7(2) . . . yes Mn(1) O(2) C(19) 128.3(2) . . . yes Mn(1) O(3) C(33) 127.6(2) . . . yes Mn(1) O(4) C(40) 131.2(2) . . . yes C(48) O(7) C(49) 114.1(8) . . . yes Mn(1) N(1) C(15) 124.8(2) . . . yes Mn(1) N(1) C(16) 113.8(2) . . . yes C(15) N(1) C(16) 120.8(3) . . . yes Mn(1) N(2) C(17) 112.7(2) . . . yes Mn(1) N(2) C(18) 124.3(3) . . . yes C(17) N(2) C(18) 122.9(3) . . . yes O(1) C(1) C(2) 119.2(3) . . . yes O(1) C(1) C(6) 122.2(3) . . . yes C(2) C(1) C(6) 118.5(3) . . . yes C(1) C(2) C(3) 117.3(3) . . . yes C(1) C(2) C(7) 120.5(3) . . . yes C(3) C(2) C(7) 122.1(3) . . . yes C(2) C(3) C(4) 125.5(3) . . . yes C(3) C(4) C(5) 115.9(3) . . . yes C(3) C(4) C(11) 120.3(3) . . . yes C(5) C(4) C(11) 123.8(3) . . . yes C(4) C(5) C(6) 122.3(3) . . . yes C(1) C(6) C(5) 120.4(3) . . . yes C(1) C(6) C(15) 123.0(3) . . . yes C(5) C(6) C(15) 116.6(3) . . . yes C(2) C(7) C(8) 110.1(3) . . . yes C(2) C(7) C(9) 110.7(3) . . . yes C(2) C(7) C(10) 111.6(3) . . . yes C(8) C(7) C(9) 110.1(3) . . . yes C(8) C(7) C(10) 107.0(3) . . . yes C(9) C(7) C(10) 107.3(3) . . . yes C(4) C(11) C(12) 109.1(3) . . . yes C(4) C(11) C(13) 113.0(3) . . . yes C(4) C(11) C(14) 109.1(3) . . . yes C(12) C(11) C(13) 109.0(3) . . . yes C(12) C(11) C(14) 108.5(3) . . . yes C(13) C(11) C(14) 108.1(3) . . . yes N(1) C(15) C(6) 124.5(3) . . . yes N(1) C(16) C(17) 105.6(3) . . . yes N(2) C(17) C(16) 106.4(3) . . . yes N(2) C(18) C(24) 125.6(3) . . . yes O(2) C(19) C(20) 119.1(3) . . . yes O(2) C(19) C(24) 121.1(3) . . . yes C(20) C(19) C(24) 119.8(3) . . . yes C(19) C(20) C(21) 116.5(3) . . . yes C(19) C(20) C(25) 120.9(3) . . . yes C(21) C(20) C(25) 122.5(3) . . . yes C(20) C(21) C(22) 125.5(3) . . . yes C(21) C(22) C(23) 116.6(3) . . . yes C(21) C(22) C(29) 119.9(3) . . . yes C(23) C(22) C(29) 123.5(3) . . . yes C(22) C(23) C(24) 121.7(3) . . . yes C(18) C(24) C(19) 122.7(3) . . . yes C(18) C(24) C(23) 117.4(3) . . . yes C(19) C(24) C(23) 119.8(3) . . . yes C(20) C(25) C(26) 109.3(3) . . . yes C(20) C(25) C(27) 112.4(3) . . . yes C(20) C(25) C(28) 111.4(3) . . . yes C(26) C(25) C(27) 109.4(3) . . . yes C(26) C(25) C(28) 107.1(3) . . . yes C(27) C(25) C(28) 107.2(3) . . . yes C(22) C(29) C(30) 108.5(3) . . . yes C(22) C(29) C(31) 111.7(3) . . . yes C(22) C(29) C(32) 109.1(3) . . . yes C(30) C(29) C(31) 108.7(3) . . . yes C(30) C(29) C(32) 110.3(4) . . . yes C(31) C(29) C(32) 108.4(3) . . . yes O(3) C(33) O(5) 126.4(3) . . . yes O(3) C(33) C(34) 113.2(3) . . . yes O(5) C(33) C(34) 120.4(4) . . . yes C(33) C(34) C(35) 120.7(4) . . . yes C(33) C(34) C(39) 118.9(4) . . . yes C(35) C(34) C(39) 120.4(4) . . . yes C(34) C(35) C(36) 118.8(4) . . . yes Cl(1) C(36) C(35) 119.2(4) . . . yes Cl(1) C(36) C(37) 119.6(4) . . . yes C(35) C(36) C(37) 121.2(4) . . . yes C(36) C(37) C(38) 119.7(4) . . . yes C(37) C(38) C(39) 119.6(4) . . . yes C(34) C(39) C(38) 120.2(4) . . . yes O(4) C(40) O(6) 126.1(4) . . . yes O(4) C(40) C(41) 111.9(3) . . . yes O(6) C(40) C(41) 121.9(4) . . . yes C(40) C(41) C(42) 120.9(4) . . . yes C(40) C(41) C(46) 119.0(4) . . . yes C(42) C(41) C(46) 120.0(4) . . . yes C(41) C(42) C(43) 119.1(5) . . . yes Cl(2) C(43) C(42) 119.1(4) . . . yes Cl(2) C(43) C(44) 119.4(4) . . . yes C(42) C(43) C(44) 121.5(5) . . . yes C(43) C(44) C(45) 119.3(5) . . . yes C(44) C(45) C(46) 121.2(5) . . . yes C(41) C(46) C(45) 118.8(5) . . . yes O(7) C(48) C(47) 111.9(5) . . . yes O(7) C(49) C(50) 108.6(8) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn(1) O(1) C(1) C(2) -160.2(2) . . . . yes Mn(1) O(1) C(1) C(6) 21.6(5) . . . . yes Mn(1) O(2) C(19) C(20) -157.3(3) . . . . yes Mn(1) O(2) C(19) C(24) 23.9(5) . . . . yes Mn(1) O(3) C(33) O(5) 28.4(6) . . . . yes Mn(1) O(3) C(33) C(34) -153.2(3) . . . . yes Mn(1) O(4) C(40) O(6) 4.5(6) . . . . yes Mn(1) O(4) C(40) C(41) -178.9(2) . . . . yes Mn(1) N(1) C(15) C(6) -10.0(5) . . . . yes Mn(1) N(1) C(16) C(17) -36.7(4) . . . . yes Mn(1) N(2) C(17) C(16) -38.6(3) . . . . yes Mn(1) N(2) C(18) C(24) -6.2(5) . . . . yes Cl(1) C(36) C(35) C(34) -179.2(3) . . . . yes Cl(1) C(36) C(37) C(38) 178.9(4) . . . . yes Cl(2) C(43) C(42) C(41) 175.2(3) . . . . yes Cl(2) C(43) C(44) C(45) -176.4(4) . . . . yes O(1) Mn(1) O(2) C(19) 149.5(3) . . . . yes O(1) Mn(1) O(3) C(33) 137.6(3) . . . . yes O(1) Mn(1) O(4) C(40) 41.2(3) . . . . yes O(1) Mn(1) N(1) C(15) 22.4(3) . . . . yes O(1) Mn(1) N(1) C(16) -165.8(2) . . . . yes O(1) Mn(1) N(2) C(17) 24(1) . . . . yes O(1) Mn(1) N(2) C(18) -151.7(9) . . . . yes O(1) C(1) C(2) C(3) -179.6(3) . . . . yes O(1) C(1) C(2) C(7) 0.8(5) . . . . yes O(1) C(1) C(6) C(5) -179.9(3) . . . . yes O(1) C(1) C(6) C(15) 1.2(5) . . . . yes O(2) Mn(1) O(1) C(1) 150.4(3) . . . . yes O(2) Mn(1) O(3) C(33) 41.7(3) . . . . yes O(2) Mn(1) O(4) C(40) 137.1(3) . . . . yes O(2) Mn(1) N(1) C(15) -148.7(8) . . . . yes O(2) Mn(1) N(1) C(16) 23(1) . . . . yes O(2) Mn(1) N(2) C(17) -163.7(2) . . . . yes O(2) Mn(1) N(2) C(18) 20.1(3) . . . . yes O(2) C(19) C(20) C(21) -178.8(3) . . . . yes O(2) C(19) C(20) C(25) 2.6(5) . . . . yes O(2) C(19) C(24) C(18) 0.2(5) . . . . yes O(2) C(19) C(24) C(23) 178.2(3) . . . . yes O(3) Mn(1) O(1) C(1) 59.6(3) . . . . yes O(3) Mn(1) O(2) C(19) -122.1(3) . . . . yes O(3) Mn(1) O(4) C(40) -139(3) . . . . yes O(3) Mn(1) N(1) C(15) -65.9(3) . . . . yes O(3) Mn(1) N(1) C(16) 105.9(2) . . . . yes O(3) Mn(1) N(2) C(17) -72.8(2) . . . . yes O(3) Mn(1) N(2) C(18) 111.1(3) . . . . yes O(3) C(33) C(34) C(35) 10.1(6) . . . . yes O(3) C(33) C(34) C(39) -171.5(4) . . . . yes O(4) Mn(1) O(1) C(1) -120.4(3) . . . . yes O(4) Mn(1) O(2) C(19) 56.1(3) . . . . yes O(4) Mn(1) O(3) C(33) -41(3) . . . . yes O(4) Mn(1) N(1) C(15) 115.9(3) . . . . yes O(4) Mn(1) N(1) C(16) -72.2(2) . . . . yes O(4) Mn(1) N(2) C(17) 107.5(2) . . . . yes O(4) Mn(1) N(2) C(18) -68.7(3) . . . . yes O(4) C(40) C(41) C(42) -1.1(5) . . . . yes O(4) C(40) C(41) C(46) 179.1(3) . . . . yes O(5) C(33) C(34) C(35) -171.4(4) . . . . yes O(5) C(33) C(34) C(39) 7.1(6) . . . . yes O(6) C(40) C(41) C(42) 175.6(4) . . . . yes O(6) C(40) C(41) C(46) -4.2(6) . . . . yes N(1) Mn(1) O(1) C(1) -28.5(3) . . . . yes N(1) Mn(1) O(2) C(19) -39(1) . . . . yes N(1) Mn(1) O(3) C(33) -131.3(3) . . . . yes N(1) Mn(1) O(4) C(40) -49.9(3) . . . . yes N(1) Mn(1) N(2) C(17) 15.0(2) . . . . yes N(1) Mn(1) N(2) C(18) -161.1(3) . . . . yes N(1) C(15) C(6) C(1) -6.5(6) . . . . yes N(1) C(15) C(6) C(5) 174.6(3) . . . . yes N(1) C(16) C(17) N(2) 46.7(4) . . . . yes N(2) Mn(1) O(1) C(1) -37(1) . . . . yes N(2) Mn(1) O(2) C(19) -29.4(3) . . . . yes N(2) Mn(1) O(3) C(33) -49.5(3) . . . . yes N(2) Mn(1) O(4) C(40) -131.7(3) . . . . yes N(2) Mn(1) N(1) C(15) -158.8(3) . . . . yes N(2) Mn(1) N(1) C(16) 13.1(2) . . . . yes N(2) C(18) C(24) C(19) -8.4(6) . . . . yes N(2) C(18) C(24) C(23) 173.6(4) . . . . yes C(1) C(2) C(3) C(4) -0.2(5) . . . . yes C(1) C(2) C(7) C(8) 62.1(4) . . . . yes C(1) C(2) C(7) C(9) -59.8(4) . . . . yes C(1) C(2) C(7) C(10) -179.2(3) . . . . yes C(1) C(6) C(5) C(4) -0.8(5) . . . . yes C(2) C(1) C(6) C(5) 1.9(5) . . . . yes C(2) C(1) C(6) C(15) -177.0(3) . . . . yes C(2) C(3) C(4) C(5) 1.3(5) . . . . yes C(2) C(3) C(4) C(11) 179.6(3) . . . . yes C(3) C(2) C(1) C(6) -1.4(5) . . . . yes C(3) C(2) C(7) C(8) -117.5(4) . . . . yes C(3) C(2) C(7) C(9) 120.6(4) . . . . yes C(3) C(2) C(7) C(10) 1.2(5) . . . . yes C(3) C(4) C(5) C(6) -0.8(5) . . . . yes C(3) C(4) C(11) C(12) 60.0(5) . . . . yes C(3) C(4) C(11) C(13) -178.6(4) . . . . yes C(3) C(4) C(11) C(14) -58.3(4) . . . . yes C(4) C(3) C(2) C(7) 179.3(3) . . . . yes C(4) C(5) C(6) C(15) 178.2(3) . . . . yes C(5) C(4) C(11) C(12) -121.9(4) . . . . yes C(5) C(4) C(11) C(13) -0.5(5) . . . . yes C(5) C(4) C(11) C(14) 119.7(4) . . . . yes C(6) C(1) C(2) C(7) 179.1(3) . . . . yes C(6) C(5) C(4) C(11) -178.9(3) . . . . yes C(6) C(15) N(1) C(16) 178.7(3) . . . . yes C(15) N(1) C(16) C(17) 135.5(3) . . . . yes C(16) C(17) N(2) C(18) 137.7(3) . . . . yes C(17) N(2) C(18) C(24) 178.0(3) . . . . yes C(18) C(24) C(19) C(20) -178.6(3) . . . . yes C(18) C(24) C(23) C(22) 179.4(3) . . . . yes C(19) C(20) C(21) C(22) 0.1(5) . . . . yes C(19) C(20) C(25) C(26) 63.5(4) . . . . yes C(19) C(20) C(25) C(27) -58.1(4) . . . . yes C(19) C(20) C(25) C(28) -178.4(3) . . . . yes C(19) C(24) C(23) C(22) 1.3(6) . . . . yes C(20) C(19) C(24) C(23) -0.6(5) . . . . yes C(20) C(21) C(22) C(23) 0.6(5) . . . . yes C(20) C(21) C(22) C(29) -179.6(4) . . . . yes C(21) C(20) C(19) C(24) -0.1(5) . . . . yes C(21) C(20) C(25) C(26) -114.9(4) . . . . yes C(21) C(20) C(25) C(27) 123.5(4) . . . . yes C(21) C(20) C(25) C(28) 3.2(5) . . . . yes C(21) C(22) C(23) C(24) -1.2(5) . . . . yes C(21) C(22) C(29) C(30) 61.0(5) . . . . yes C(21) C(22) C(29) C(31) -179.1(3) . . . . yes C(21) C(22) C(29) C(32) -59.2(5) . . . . yes C(22) C(21) C(20) C(25) 178.6(3) . . . . yes C(23) C(22) C(29) C(30) -119.1(4) . . . . yes C(23) C(22) C(29) C(31) 0.8(5) . . . . yes C(23) C(22) C(29) C(32) 120.7(4) . . . . yes C(24) C(19) C(20) C(25) -178.6(3) . . . . yes C(24) C(23) C(22) C(29) 178.9(3) . . . . yes C(33) C(34) C(35) C(36) 179.1(4) . . . . yes C(33) C(34) C(39) C(38) 179.9(4) . . . . yes C(34) C(35) C(36) C(37) 0.5(7) . . . . yes C(34) C(39) C(38) C(37) 1.3(7) . . . . yes C(35) C(34) C(39) C(38) -1.6(6) . . . . yes C(35) C(36) C(37) C(38) -0.8(8) . . . . yes C(36) C(35) C(34) C(39) 0.7(6) . . . . yes C(36) C(37) C(38) C(39) -0.1(7) . . . . yes C(40) C(41) C(42) C(43) -177.3(4) . . . . yes C(40) C(41) C(46) C(45) 178.7(4) . . . . yes C(41) C(42) C(43) C(44) -2.9(7) . . . . yes C(41) C(46) C(45) C(44) -0.1(8) . . . . yes C(42) C(41) C(46) C(45) -1.1(6) . . . . yes C(42) C(43) C(44) C(45) 1.7(8) . . . . yes C(43) C(42) C(41) C(46) 2.6(6) . . . . yes C(43) C(44) C(45) C(46) -0.2(8) . . . . yes C(47) C(48) O(7) C(49) -178.4(7) . . . . yes C(48) O(7) C(49) C(50) 179.4(7) . . . . yes C(48) O(7) C(49) C(50) 179.4(7) . . . . yes #------------------------------------------------------------------------------ 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 Cl(1) Cl(1) 3.465(3) . 2_667 ? O(5) C(47) 3.420(9) . . ? O(6) C(15) 3.208(4) . 2_566 ? O(7) C(18) 3.329(5) . . ? C(5) C(16) 3.555(5) . 2_566 ? C(13) C(42) 3.493(6) . 2_566 ? C(15) C(15) 3.590(7) . 2_566 ? C(16) C(39) 3.543(6) . 2_666 ? C(17) C(47) 3.524(8) . . ? C(17) C(39) 3.570(6) . 2_666 ? C(26) C(26) 3.382(9) . 2_556 ? C(28) C(39) 3.501(6) . 2_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ _database_code_depnum_ccdc_archive 'CCDC 929390'