#------------------------------------------------------------------------------ #$Date: 2026-06-25 00:06:52 +0100 (Thu, 25 Jun 2026) $ #$Revision: 306638 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577428.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1577428 loop_ _publ_author_name 'Yamazaki, Yasuomi' 'Wang, Qiubo' 'Tanabe, Yoshiaki' 'Nishibayashi, Yoshiaki' _publ_section_title ; Visible-Light-Driven Ruthenium-Catalyzed Hydrogenation of Manganese Nitride Complexes to Ammonia under Ambient Conditions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02866G _journal_year 2026 _chemical_formula_moiety 'C78 H118 Mn2 N4 O4' _chemical_formula_sum 'C78 H118 Mn2 N4 O4' _chemical_formula_weight 1285.69 _chemical_properties_physical Air-sensitive,Oxygen-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2026-06-10 deposited with the CCDC. 2026-06-19 downloaded from the CCDC. ; _cell_angle_alpha 78.090(3) _cell_angle_beta 79.223(3) _cell_angle_gamma 86.702(3) _cell_formula_units_Z 2 _cell_length_a 14.5819(6) _cell_length_b 15.3597(7) _cell_length_c 17.0815(6) _cell_measurement_reflns_used 11148 _cell_measurement_temperature 93 _cell_measurement_theta_max 28.55 _cell_measurement_theta_min 1.95 _cell_volume 3676.7(3) _computing_cell_refinement 'CrysAlisPro 1.171.44.147a (Rigaku OD, 2026)' _computing_data_collection 'CrysAlisPro system (CCD 43.130a 64-bit (release 05-07-2024))' _computing_data_reduction 'CrysAlisPro 1.171.44.147a (Rigaku OD, 2026)' _computing_molecular_graphics 'CrystalStructure 4.3' _computing_publication_material 'CrystalStructure 4.3 (Rigaku, 2019)' _computing_structure_refinement 'SHELXL Version 2016/6 (Sheldrick, 2008)' _computing_structure_solution 'SHELXT Version 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 93 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0798 _diffrn_reflns_av_unetI/netI 0.0728 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 51522 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.945 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.393 _exptl_absorpt_correction_T_max 0.967 _exptl_absorpt_correction_T_min 0.635 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.147a (Rigaku Oxford Diffraction, 2026) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.161 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1392.00 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: hexane' _exptl_crystal_size_max 0.293 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.086 _refine_diff_density_max 2.31 _refine_diff_density_min -0.59 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 763 _refine_ls_number_reflns 12886 _refine_ls_number_restraints 522 _refine_ls_R_factor_all 0.1396 _refine_ls_R_factor_gt 0.1105 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+59.1000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2478 _refine_ls_wR_factor_ref 0.2617 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9608 _reflns_number_total 12886 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d6sc02866g2.cif _cod_data_source_block Complex4 _cod_database_code 1577428 _shelx_res_file ; TITL Complex4 shelxl.res created by SHELXL-2016/6 at 19:49:47 on 09-Jun-2026 CELL 0.71073 14.58190 15.35970 17.08150 78.090 79.223 86.702 ZERR 2 0.00000 0.00000 0.00000 0.000 0.000 0.000 LATT 1 SFAC C H N O MN UNIT 156 236 8 8 4 SHEL 99999.000000 0.840865 L.S. 30 FMAP 2 PLAN -1 WPDB -2 BOND $H CONF LIST 4 TEMP -180.0 ACTA SIZE 0.293 0.113 0.086 SIMU 0.0400 0.0800 C8A C8B C9A C9B C10A C10B C11A C11B C12 C13A C13B EADP C8A C8B C9A C9B C10A C10B C11A C11B C12 C13A C13B SIMU 0.0400 0.0800 C61 C62A C62B C63A C63B C64A C64B EADP C61 C62A C62B C63A C63B C64A C64B SIMU 0.0400 0.0800 C73A C73B C74A C75A C75B C76A C77A C77B C78A C74B C76B = C78B EADP C73A C73B C74A C75A C75B C76A C77A C77B C78A C74B C76B C78B SIMU 0.0400 0.0800 C44B C44A C45 C46B C46A C47B C47A C48B C48A C49B C49A EADP C44B C44A C45 C46B C46A C47B C47A C48B C48A C49B C49A REM HTAB HTAB WGHT 0.000000 59.099998 FVAR 0.36410 MN1 5 0.625591 0.397126 0.333506 11.00000 0.01796 0.01961 = 0.01557 -0.00208 -0.00272 0.00073 MN2 5 0.595209 0.362405 0.162076 11.00000 0.01468 0.02306 = 0.01542 -0.00298 -0.00236 0.00029 O1 4 0.684931 0.435787 0.206030 11.00000 0.01558 0.01896 = 0.01538 -0.00068 -0.00173 0.00110 O2 4 0.679028 0.293054 0.087217 11.00000 0.01549 0.02645 = 0.02758 -0.00723 -0.00341 -0.00015 O3 4 0.550805 0.309526 0.289667 11.00000 0.01287 0.02047 = 0.01975 -0.00082 -0.00133 -0.00130 O4 4 0.697023 0.319400 0.413303 11.00000 0.02261 0.01802 = 0.01987 -0.00249 -0.00640 0.00089 N1 3 0.517612 0.492986 0.144121 11.00000 0.01298 0.03156 = 0.01512 0.00097 -0.00097 -0.00371 N2 3 0.488256 0.343817 0.094618 11.00000 0.01866 0.04232 = 0.03615 -0.02020 -0.00785 0.00710 N3 3 0.490446 0.471887 0.344380 11.00000 0.01830 0.02738 = 0.01819 -0.00163 -0.00201 -0.00284 N4 3 0.643722 0.501539 0.398149 11.00000 0.04648 0.02564 = 0.04120 -0.01543 -0.02835 0.01187 C1 1 0.712079 0.518259 0.174156 11.00000 0.01395 0.02499 = 0.01619 -0.00313 -0.00066 -0.00312 C2 1 0.807132 0.544059 0.162180 11.00000 0.01987 0.03139 = 0.01905 -0.00450 -0.00527 -0.00174 C3 1 0.826808 0.633014 0.135801 11.00000 0.01589 0.02406 = 0.03290 -0.00312 0.00185 -0.00909 AFIX 43 H3 2 0.890040 0.649336 0.129393 11.00000 -1.20000 AFIX 0 C4 1 0.762213 0.701347 0.117635 11.00000 0.02896 0.02369 = 0.03191 -0.00378 -0.00796 -0.00579 C5 1 0.670769 0.674849 0.124379 11.00000 0.01896 0.02473 = 0.02273 -0.00612 -0.00367 0.00050 AFIX 43 H5 2 0.623985 0.718711 0.112565 11.00000 -1.20000 AFIX 0 C6 1 0.646220 0.585681 0.148004 11.00000 0.01624 0.02679 = 0.01455 0.00214 -0.00134 -0.00398 C7 1 0.551273 0.566294 0.140562 11.00000 0.01892 0.02871 = 0.01584 -0.00319 -0.00323 0.00147 AFIX 43 H7 2 0.510314 0.616327 0.131905 11.00000 -1.20000 AFIX 0 PART 1 C8A 1 0.420328 0.479215 0.137141 10.60000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 13 H8A 2 0.435545 0.502410 0.077138 10.60000 -1.20000 AFIX 0 C9A 1 0.349686 0.545472 0.144288 10.60000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H9A1 2 0.378171 0.603676 0.118094 10.60000 -1.20000 H9A2 2 0.329934 0.546139 0.202857 10.60000 -1.20000 AFIX 0 C10A 1 0.264862 0.539621 0.110512 10.60000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H10A 2 0.274625 0.573788 0.053842 10.60000 -1.20000 H10B 2 0.212436 0.568659 0.142087 10.60000 -1.20000 AFIX 0 C11A 1 0.236287 0.445072 0.110481 10.60000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H11A 2 0.202672 0.418497 0.165407 10.60000 -1.20000 H11B 2 0.192655 0.448344 0.071938 10.60000 -1.20000 AFIX 0 PART 2 C8B 1 0.430424 0.483747 0.113514 10.40000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 13 H8B 2 0.456951 0.519873 0.059053 10.40000 -1.20000 AFIX 0 C9B 1 0.353307 0.559559 0.129084 10.40000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H9B1 2 0.360014 0.580656 0.178676 10.40000 -1.20000 H9B2 2 0.363237 0.610704 0.082652 10.40000 -1.20000 AFIX 0 C10B 1 0.253391 0.524095 0.139419 10.40000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H10C 2 0.234935 0.488086 0.194835 10.40000 -1.20000 H10D 2 0.208401 0.574593 0.131979 10.40000 -1.20000 AFIX 0 C11B 1 0.251988 0.467425 0.076710 10.40000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H11C 2 0.270548 0.504122 0.021611 10.40000 -1.20000 H11D 2 0.187540 0.447309 0.081400 10.40000 -1.20000 AFIX 0 PART 0 C12 1 0.318196 0.385242 0.087118 11.00000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 23 H12A 2 0.297564 0.322774 0.103186 11.00000 -1.20000 H12B 2 0.337003 0.398720 0.027188 11.00000 -1.20000 AFIX 0 PART 1 C13A 1 0.399270 0.392801 0.122892 10.60000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 13 H13A 2 0.379696 0.358663 0.179640 10.60000 -1.20000 AFIX 0 PART 2 C13B 1 0.415492 0.420582 0.081407 10.40000 0.01528 0.03462 = 0.03553 -0.00622 -0.00283 0.00162 AFIX 13 H13B 2 0.433450 0.446213 0.022030 10.40000 -1.20000 AFIX 0 PART 0 C14 1 0.493907 0.290486 0.045844 11.00000 0.02584 0.02852 = 0.03284 -0.00756 -0.01596 0.00156 AFIX 43 H14 2 0.439596 0.286672 0.023577 11.00000 -1.20000 AFIX 0 C15 1 0.572537 0.235019 0.020084 11.00000 0.02135 0.02612 = 0.02288 -0.00183 -0.00436 -0.00076 C16 1 0.560248 0.181487 -0.034757 11.00000 0.01979 0.02974 = 0.02415 0.00057 -0.00695 0.00137 AFIX 43 H16 2 0.500735 0.181521 -0.049807 11.00000 -1.20000 AFIX 0 C17 1 0.630614 0.129311 -0.067338 11.00000 0.02610 0.02664 = 0.02167 -0.00166 -0.00304 -0.00244 C18 1 0.715957 0.129339 -0.040351 11.00000 0.02582 0.02096 = 0.02779 -0.00371 -0.00736 0.00380 AFIX 43 H18 2 0.764561 0.091095 -0.059814 11.00000 -1.20000 AFIX 0 C19 1 0.734659 0.180137 0.011805 11.00000 0.02064 0.02625 = 0.02486 -0.00480 -0.00638 0.00084 C20 1 0.661918 0.238563 0.042759 11.00000 0.02282 0.02064 = 0.01674 0.00260 -0.00558 -0.00611 C21 1 0.884995 0.474760 0.179648 11.00000 0.01853 0.02104 = 0.02586 -0.00440 -0.00394 -0.00195 C22 1 0.886174 0.404110 0.128159 11.00000 0.02236 0.03851 = 0.04946 -0.01898 -0.00441 0.00251 AFIX 137 H22A 2 0.938102 0.361938 0.136759 11.00000 -1.20000 H22B 2 0.894030 0.432863 0.070564 11.00000 -1.20000 H22C 2 0.827147 0.372244 0.144151 11.00000 -1.20000 AFIX 0 C23 1 0.872396 0.432181 0.270164 11.00000 0.02180 0.04326 = 0.03083 0.00928 -0.00644 0.00458 AFIX 137 H23A 2 0.814999 0.397761 0.286067 11.00000 -1.20000 H23B 2 0.868191 0.478874 0.302134 11.00000 -1.20000 H23C 2 0.925928 0.392644 0.280252 11.00000 -1.20000 AFIX 0 C24 1 0.981410 0.516636 0.155598 11.00000 0.01745 0.03303 = 0.02940 0.00002 -0.00015 -0.00032 AFIX 137 H24A 2 0.985083 0.560928 0.188730 11.00000 -1.20000 H24B 2 0.991471 0.545574 0.097990 11.00000 -1.20000 H24C 2 1.029471 0.470246 0.164662 11.00000 -1.20000 AFIX 0 C25 1 0.793184 0.796559 0.088926 11.00000 0.02441 0.02658 = 0.04743 0.00196 -0.00354 -0.01090 C26 1 0.868044 0.818315 0.133202 11.00000 0.04999 0.02322 = 0.06495 -0.00618 -0.02045 -0.01455 AFIX 137 H26A 2 0.842357 0.811940 0.191318 11.00000 -1.20000 H26B 2 0.888271 0.879617 0.110941 11.00000 -1.20000 H26C 2 0.921563 0.777354 0.125771 11.00000 -1.20000 AFIX 0 C27 1 0.711954 0.863920 0.099342 11.00000 0.03540 0.02599 = 0.07207 0.00017 -0.00648 -0.00380 AFIX 137 H27A 2 0.677420 0.850278 0.155293 11.00000 -1.20000 H27B 2 0.670021 0.860297 0.061537 11.00000 -1.20000 H27C 2 0.736616 0.924142 0.087838 11.00000 -1.20000 AFIX 0 C28 1 0.835736 0.811606 -0.003003 11.00000 0.05347 0.03350 = 0.04700 0.00576 -0.00764 -0.00902 AFIX 137 H28A 2 0.787194 0.804844 -0.033869 11.00000 -1.20000 H28B 2 0.886091 0.767762 -0.012094 11.00000 -1.20000 H28C 2 0.860803 0.871715 -0.021120 11.00000 -1.20000 AFIX 0 C29 1 0.621493 0.075802 -0.131406 11.00000 0.03383 0.02397 = 0.03215 -0.00946 -0.00815 0.00001 C30 1 0.523208 0.082579 -0.151608 11.00000 0.04241 0.06075 = 0.05405 -0.04029 -0.02148 0.01297 AFIX 137 H30A 2 0.521399 0.049593 -0.194646 11.00000 -1.20000 H30B 2 0.506698 0.145220 -0.170205 11.00000 -1.20000 H30C 2 0.478520 0.057269 -0.102922 11.00000 -1.20000 AFIX 0 C31 1 0.645621 -0.022222 -0.104566 11.00000 0.04374 0.03614 = 0.04145 -0.01459 -0.01301 0.00162 AFIX 137 H31A 2 0.708462 -0.028150 -0.091180 11.00000 -1.20000 H31B 2 0.643579 -0.053519 -0.148716 11.00000 -1.20000 H31C 2 0.600363 -0.048128 -0.056515 11.00000 -1.20000 AFIX 0 C32 1 0.690820 0.114594 -0.209194 11.00000 0.05103 0.04508 = 0.02633 -0.00784 -0.00795 0.00493 AFIX 137 H32A 2 0.688072 0.080751 -0.251433 11.00000 -1.20000 H32B 2 0.754231 0.110587 -0.197154 11.00000 -1.20000 H32C 2 0.674172 0.177072 -0.228380 11.00000 -1.20000 AFIX 0 C33 1 0.832229 0.179425 0.033551 11.00000 0.01378 0.02442 = 0.03156 -0.01010 -0.00136 0.00400 C34 1 0.896672 0.105073 0.003194 11.00000 0.02036 0.03212 = 0.05269 -0.01393 -0.00743 0.00862 AFIX 137 H34A 2 0.954509 0.101377 0.025220 11.00000 -1.20000 H34B 2 0.911476 0.118732 -0.056358 11.00000 -1.20000 H34C 2 0.864841 0.048027 0.021497 11.00000 -1.20000 AFIX 0 C35 1 0.825879 0.161769 0.127046 11.00000 0.02331 0.04113 = 0.02909 0.00129 -0.00750 0.00416 AFIX 137 H35A 2 0.785450 0.207282 0.149383 11.00000 -1.20000 H35B 2 0.888411 0.163999 0.139754 11.00000 -1.20000 H35C 2 0.799762 0.102859 0.151126 11.00000 -1.20000 AFIX 0 C36 1 0.878035 0.268443 -0.005945 11.00000 0.01940 0.03278 = 0.03865 -0.01078 0.00096 0.00004 AFIX 137 H36A 2 0.937890 0.270391 0.011810 11.00000 -1.20000 H36B 2 0.837022 0.316929 0.010218 11.00000 -1.20000 H36C 2 0.888623 0.275201 -0.065239 11.00000 -1.20000 AFIX 0 C37 1 0.461193 0.286625 0.315841 11.00000 0.01613 0.02697 = 0.01457 -0.00073 -0.00309 -0.00335 C38 1 0.432756 0.199487 0.320171 11.00000 0.02426 0.03234 = 0.01816 -0.00522 0.00091 -0.00569 C39 1 0.337442 0.185019 0.331370 11.00000 0.02251 0.03483 = 0.03614 0.00238 0.00053 -0.01483 AFIX 43 H39 2 0.318587 0.126949 0.330986 11.00000 -1.20000 AFIX 0 C40 1 0.267454 0.249342 0.343124 11.00000 0.01929 0.03940 = 0.03795 -0.00187 -0.00139 -0.00465 C41 1 0.296578 0.330013 0.349169 11.00000 0.02215 0.03042 = 0.02903 0.00035 -0.00129 -0.00520 AFIX 43 H41 2 0.250786 0.373902 0.361961 11.00000 -1.20000 AFIX 0 C42 1 0.391531 0.351292 0.337309 11.00000 0.02244 0.02890 = 0.01069 0.00355 0.00202 -0.00848 C43 1 0.412077 0.439677 0.346481 11.00000 0.02379 0.03043 = 0.01939 -0.00480 0.00046 -0.00169 AFIX 43 H43 2 0.359611 0.478376 0.355216 11.00000 -1.20000 AFIX 0 PART 1 C44A 1 0.497923 0.559242 0.367956 10.60000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 13 H44A 2 0.474905 0.544807 0.428009 10.60000 -1.20000 AFIX 0 PART 2 C44B 1 0.507448 0.566933 0.337394 10.40000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 13 H44B 2 0.552600 0.587154 0.285808 10.40000 -1.20000 AFIX 0 PART 0 C45 1 0.428321 0.630735 0.339552 11.00000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H45A 2 0.363975 0.610779 0.363603 11.00000 -1.20000 H45B 2 0.435009 0.641035 0.279621 11.00000 -1.20000 AFIX 0 PART 1 C46A 1 0.445353 0.717416 0.365177 10.60000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H46A 2 0.416247 0.766467 0.330024 10.60000 -1.20000 H46B 2 0.410898 0.714198 0.421404 10.60000 -1.20000 AFIX 0 C47A 1 0.539506 0.742652 0.363390 10.60000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H47A 2 0.538284 0.788849 0.396335 10.60000 -1.20000 H47B 2 0.568564 0.768352 0.306736 10.60000 -1.20000 AFIX 0 C48A 1 0.597320 0.663523 0.396334 10.60000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H48A 2 0.663329 0.681479 0.385739 10.60000 -1.20000 H48B 2 0.576985 0.647899 0.456052 10.60000 -1.20000 AFIX 0 C49A 1 0.592693 0.584350 0.363239 10.60000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 13 H49A 2 0.620423 0.600157 0.304108 10.60000 -1.20000 AFIX 0 PART 2 C46B 1 0.453656 0.721196 0.335177 10.40000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H46C 2 0.396694 0.759357 0.340804 10.40000 -1.20000 H46D 2 0.492969 0.744068 0.281749 10.40000 -1.20000 AFIX 0 C47B 1 0.509800 0.724359 0.406357 10.40000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H47C 2 0.527936 0.786605 0.401686 10.40000 -1.20000 H47D 2 0.467194 0.706961 0.459125 10.40000 -1.20000 AFIX 0 C48B 1 0.599519 0.663684 0.407602 10.40000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 23 H48C 2 0.627240 0.664179 0.456170 10.40000 -1.20000 H48D 2 0.646913 0.682340 0.358049 10.40000 -1.20000 AFIX 0 C49B 1 0.559004 0.566616 0.410648 10.40000 0.03999 0.02838 = 0.03198 -0.00420 -0.01167 0.00889 AFIX 13 H49B 2 0.516851 0.545232 0.463742 10.40000 -1.20000 AFIX 0 C50 1 0.697449 0.497299 0.448872 11.00000 0.03106 0.03464 = 0.04111 -0.02147 -0.01059 0.00804 PART 0 AFIX 43 H50 2 0.699488 0.549138 0.470656 11.00000 -1.20000 AFIX 0 C51 1 0.756656 0.422693 0.478063 11.00000 0.01892 0.02347 = 0.01998 -0.00375 0.00134 -0.00422 C52 1 0.813464 0.436576 0.532456 11.00000 0.02589 0.02579 = 0.02857 -0.01005 -0.00564 0.00124 AFIX 43 H52 2 0.816044 0.494597 0.543139 11.00000 -1.20000 AFIX 0 C53 1 0.865023 0.369236 0.570382 11.00000 0.02918 0.02943 = 0.02336 -0.00840 -0.00717 -0.00214 C54 1 0.861988 0.285714 0.550162 11.00000 0.02130 0.02433 = 0.02844 0.00088 -0.00396 -0.00174 AFIX 43 H54 2 0.898734 0.238817 0.575159 11.00000 -1.20000 AFIX 0 C55 1 0.810331 0.266691 0.497375 11.00000 0.02454 0.02510 = 0.01641 -0.00179 -0.00069 -0.00573 C56 1 0.751420 0.336916 0.458869 11.00000 0.01815 0.02637 = 0.02022 -0.00788 -0.00052 -0.00588 C57 1 0.503922 0.121444 0.317473 11.00000 0.02724 0.02466 = 0.02256 0.00057 -0.00149 -0.00730 C58 1 0.568810 0.121677 0.377727 11.00000 0.04532 0.02470 = 0.05378 -0.00090 -0.02286 -0.00221 AFIX 137 H58A 2 0.531887 0.116913 0.432569 11.00000 -1.20000 H58B 2 0.603502 0.177222 0.362729 11.00000 -1.20000 H58C 2 0.612783 0.071046 0.376645 11.00000 -1.20000 AFIX 0 C59 1 0.560863 0.127077 0.231773 11.00000 0.03151 0.02768 = 0.03541 -0.00135 0.00507 -0.00160 AFIX 137 H59A 2 0.600548 0.179403 0.217723 11.00000 -1.20000 H59B 2 0.518433 0.132158 0.192750 11.00000 -1.20000 H59C 2 0.600077 0.073276 0.229957 11.00000 -1.20000 AFIX 0 C60 1 0.456288 0.031423 0.341285 11.00000 0.03562 0.03038 = 0.03565 -0.00689 -0.00535 -0.00423 AFIX 137 H60A 2 0.417929 0.026433 0.301091 11.00000 -1.20000 H60B 2 0.416556 0.026450 0.394988 11.00000 -1.20000 H60C 2 0.503813 -0.016380 0.343056 11.00000 -1.20000 AFIX 0 C61 1 0.163872 0.228848 0.348349 11.00000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 PART 1 C62A 1 0.146114 0.132946 0.396817 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H62A 2 0.197242 0.093605 0.378250 10.50000 -1.50000 H62B 2 0.142793 0.131775 0.454858 10.50000 -1.50000 H62C 2 0.087032 0.112570 0.388114 10.50000 -1.50000 AFIX 0 C63A 1 0.100723 0.290412 0.366306 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H63A 2 0.038254 0.269123 0.367675 10.50000 -1.50000 H63B 2 0.104762 0.302635 0.419633 10.50000 -1.50000 H63C 2 0.112374 0.345083 0.324911 10.50000 -1.50000 AFIX 0 C64A 1 0.157052 0.209653 0.254234 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H64A 2 0.203598 0.164096 0.240329 10.50000 -1.50000 H64B 2 0.094487 0.189015 0.254954 10.50000 -1.50000 H64C 2 0.169171 0.264877 0.213627 10.50000 -1.50000 AFIX 0 PART 2 C62B 1 0.143128 0.133371 0.361182 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H62D 2 0.169142 0.100532 0.407908 10.50000 -1.50000 H62E 2 0.075356 0.125860 0.371658 10.50000 -1.50000 H62F 2 0.171127 0.110404 0.312492 10.50000 -1.50000 AFIX 0 C63B 1 0.104956 0.265978 0.429709 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H63D 2 0.116843 0.329390 0.423623 10.50000 -1.50000 H63E 2 0.037953 0.257550 0.434038 10.50000 -1.50000 H63F 2 0.125683 0.232666 0.478955 10.50000 -1.50000 AFIX 0 C64B 1 0.127249 0.288373 0.277096 10.50000 0.02411 0.05454 = 0.07001 0.00466 -0.00629 -0.00953 AFIX 33 H64D 2 0.144175 0.350134 0.273270 10.50000 -1.50000 H64E 2 0.154915 0.268873 0.226553 10.50000 -1.50000 H64F 2 0.059145 0.284329 0.285719 10.50000 -1.50000 AFIX 0 PART 0 C65 1 0.923385 0.381521 0.633958 11.00000 0.04853 0.03162 = 0.04080 -0.01011 -0.02701 0.00553 C66 1 0.918354 0.477126 0.646745 11.00000 0.06813 0.05694 = 0.06180 -0.02629 -0.04398 0.01014 AFIX 137 H66A 2 0.936409 0.517646 0.594272 11.00000 -1.20000 H66B 2 0.961000 0.483592 0.683146 11.00000 -1.20000 H66C 2 0.854418 0.491606 0.671037 11.00000 -1.20000 AFIX 0 C67 1 1.025001 0.355918 0.608688 11.00000 0.04988 0.05378 = 0.06143 -0.01944 -0.03561 0.00778 AFIX 137 H67A 2 1.029219 0.295005 0.598966 11.00000 -1.20000 H67B 2 1.059378 0.359352 0.652040 11.00000 -1.20000 H67C 2 1.052064 0.396853 0.558731 11.00000 -1.20000 AFIX 0 C68 1 0.883236 0.319669 0.715667 11.00000 0.09312 0.07337 = 0.03232 -0.01050 -0.03425 -0.00946 AFIX 137 H68A 2 0.920085 0.324978 0.756853 11.00000 -1.20000 H68B 2 0.886076 0.257912 0.708275 11.00000 -1.20000 H68C 2 0.818174 0.337028 0.733513 11.00000 -1.20000 AFIX 0 C69 1 0.809045 0.173421 0.479341 11.00000 0.02938 0.02702 = 0.02991 -0.00303 -0.01098 -0.00227 C70 1 0.833561 0.174331 0.387693 11.00000 0.03220 0.02632 = 0.03311 -0.00893 -0.00684 0.00002 AFIX 137 H70A 2 0.895755 0.199132 0.366073 11.00000 -1.20000 H70B 2 0.787407 0.211020 0.359956 11.00000 -1.20000 H70C 2 0.833158 0.113422 0.378598 11.00000 -1.20000 AFIX 0 C71 1 0.712738 0.132591 0.514671 11.00000 0.04012 0.02581 = 0.02997 -0.00099 -0.00609 -0.00889 AFIX 137 H71A 2 0.710390 0.075204 0.498596 11.00000 -1.20000 H71B 2 0.664310 0.172836 0.493837 11.00000 -1.20000 H71C 2 0.702049 0.123673 0.574129 11.00000 -1.20000 AFIX 0 C72 1 0.880876 0.109256 0.519750 11.00000 0.04764 0.01733 = 0.05800 -0.00123 -0.02998 0.00073 AFIX 137 H72A 2 0.882571 0.052269 0.502155 11.00000 -1.20000 H72B 2 0.862435 0.099485 0.579034 11.00000 -1.20000 H72C 2 0.942913 0.135556 0.503540 11.00000 -1.20000 AFIX 0 PART 1 C73A 1 1.066038 1.024295 0.193707 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 33 H73A 2 1.132921 1.027312 0.193993 10.66667 -1.50000 H73B 2 1.057173 0.994701 0.150110 10.66667 -1.50000 H73C 2 1.039043 1.084665 0.184562 10.66667 -1.50000 AFIX 0 C74A 1 1.017930 0.971886 0.275059 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H74A 2 1.028146 1.001346 0.319001 10.66667 -1.20000 H74B 2 1.046280 0.911359 0.284541 10.66667 -1.20000 AFIX 0 C75A 1 0.912251 0.964626 0.278655 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H75A 2 0.884186 1.025338 0.270707 10.66667 -1.20000 H75B 2 0.902642 0.937647 0.233011 10.66667 -1.20000 AFIX 0 C76A 1 0.864903 0.914171 0.351576 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H76A 2 0.878483 0.938511 0.397438 10.66667 -1.20000 H76B 2 0.890027 0.852359 0.357451 10.66667 -1.20000 AFIX 0 C77A 1 0.754610 0.911727 0.358650 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H77A 2 0.731292 0.973020 0.340512 10.66667 -1.20000 H77B 2 0.740827 0.875354 0.320838 10.66667 -1.20000 AFIX 0 C78A 1 0.702130 0.875613 0.441213 10.66667 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 33 H78A 2 0.635221 0.876703 0.439674 10.66667 -1.50000 H78B 2 0.723044 0.814203 0.459369 10.66667 -1.50000 H78C 2 0.713487 0.912096 0.479089 10.66667 -1.50000 AFIX 0 PART 2 C73B 1 1.049885 0.963762 0.233090 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 33 H73D 2 1.081236 1.017498 0.200337 10.33333 -1.50000 H73E 2 1.088081 0.933886 0.272633 10.33333 -1.50000 H73F 2 1.041404 0.923489 0.197471 10.33333 -1.50000 AFIX 0 C74B 1 0.968409 0.985661 0.271553 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H74C 2 0.929959 1.016534 0.231762 10.33333 -1.20000 H74D 2 0.976725 1.026951 0.307068 10.33333 -1.20000 AFIX 0 C75B 1 0.918559 0.902439 0.322990 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H75C 2 0.915374 0.859821 0.287339 10.33333 -1.20000 H75D 2 0.956408 0.873973 0.364131 10.33333 -1.20000 AFIX 0 C76B 1 0.823351 0.919021 0.365069 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H76C 2 0.789315 0.957575 0.325507 10.33333 -1.20000 H76D 2 0.827776 0.952393 0.407958 10.33333 -1.20000 AFIX 0 C77B 1 0.765100 0.834966 0.404585 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 23 H77C 2 0.746515 0.809312 0.361392 10.33333 -1.20000 H77D 2 0.804059 0.789943 0.434533 10.33333 -1.20000 AFIX 0 C78B 1 0.676853 0.856031 0.463593 10.33333 0.08422 0.08106 = 0.07358 -0.01479 -0.01051 0.01264 AFIX 33 H78D 2 0.641920 0.801359 0.487315 10.33333 -1.50000 H78E 2 0.695038 0.880380 0.507036 10.33333 -1.50000 H78F 2 0.637520 0.899739 0.433928 10.33333 -1.50000 PART 0 AFIX 0 HKLF 4 REM Complex4 REM R1 = 0.1105 for 9608 Fo > 4sig(Fo) and 0.1396 for all 12886 data REM 763 parameters refined using 522 restraints END WGHT 0.0493 37.0669 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 2.308, deepest hole -0.588, 1-sigma level 0.114 Q1 1 0.6394 0.4070 0.1788 11.00000 0.05 2.31 ; _shelx_res_checksum 70833 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.62559(7) 0.39713(7) 0.33351(6) 0.0180(3) Uani 1 1 d . . . . . Mn2 Mn 0.59521(7) 0.36241(7) 0.16208(6) 0.0179(3) Uani 1 1 d . . . . . O1 O 0.6849(3) 0.4358(3) 0.2060(3) 0.0172(10) Uani 1 1 d . . . . . O2 O 0.6790(3) 0.2931(3) 0.0872(3) 0.0230(11) Uani 1 1 d . . . . . O3 O 0.5508(3) 0.3095(3) 0.2897(3) 0.0183(10) Uani 1 1 d . . . . . O4 O 0.6970(3) 0.3194(3) 0.4133(3) 0.0201(10) Uani 1 1 d . . . . . N1 N 0.5176(4) 0.4930(4) 0.1441(3) 0.0208(13) Uani 1 1 d . . . . . N2 N 0.4883(4) 0.3438(5) 0.0946(4) 0.0305(15) Uani 1 1 d . . . . . N3 N 0.4904(4) 0.4719(4) 0.3444(3) 0.0218(13) Uani 1 1 d . . . . . N4 N 0.6437(5) 0.5015(4) 0.3981(4) 0.0343(16) Uani 1 1 d . . . . . C1 C 0.7121(5) 0.5183(5) 0.1742(4) 0.0187(14) Uani 1 1 d . . . . . C2 C 0.8071(5) 0.5441(5) 0.1622(4) 0.0232(16) Uani 1 1 d . . . . . C3 C 0.8268(5) 0.6330(5) 0.1358(5) 0.0251(16) Uani 1 1 d . . . . . H3 H 0.890040 0.649336 0.129393 0.030 Uiso 1 1 calc R U . . . C4 C 0.7622(5) 0.7013(5) 0.1176(5) 0.0279(17) Uani 1 1 d . . . . . C5 C 0.6708(5) 0.6748(5) 0.1244(4) 0.0220(15) Uani 1 1 d . . . . . H5 H 0.623985 0.718711 0.112565 0.026 Uiso 1 1 calc R U . . . C6 C 0.6462(5) 0.5857(5) 0.1480(4) 0.0202(15) Uani 1 1 d . . . . . C7 C 0.5513(5) 0.5663(5) 0.1406(4) 0.0214(15) Uani 1 1 d . . . . . H7 H 0.510314 0.616327 0.131905 0.026 Uiso 1 1 calc R U . . . C8A C 0.4203(12) 0.4792(13) 0.1371(9) 0.0289(11) Uani 0.6 1 d . U P A 1 H8A H 0.435545 0.502410 0.077138 0.035 Uiso 0.6 1 calc R U P A 1 C9A C 0.3497(15) 0.5455(13) 0.1443(12) 0.0289(11) Uani 0.6 1 d . U P A 1 H9A1 H 0.378171 0.603676 0.118094 0.035 Uiso 0.6 1 calc R U P A 1 H9A2 H 0.329934 0.546139 0.202857 0.035 Uiso 0.6 1 calc R U P A 1 C10A C 0.2649(10) 0.5396(10) 0.1105(9) 0.0289(11) Uani 0.6 1 d . U P A 1 H10A H 0.274625 0.573788 0.053842 0.035 Uiso 0.6 1 calc R U P A 1 H10B H 0.212436 0.568659 0.142087 0.035 Uiso 0.6 1 calc R U P A 1 C11A C 0.2363(9) 0.4451(9) 0.1105(9) 0.0289(11) Uani 0.6 1 d . U P A 1 H11A H 0.202672 0.418497 0.165407 0.035 Uiso 0.6 1 calc R U P A 1 H11B H 0.192655 0.448344 0.071938 0.035 Uiso 0.6 1 calc R U P A 1 C8B C 0.4304(18) 0.484(2) 0.1135(13) 0.0289(11) Uani 0.4 1 d . U P A 2 H8B H 0.456951 0.519873 0.059053 0.035 Uiso 0.4 1 calc R U P A 2 C9B C 0.353(2) 0.560(2) 0.1291(18) 0.0289(11) Uani 0.4 1 d . U P A 2 H9B1 H 0.360014 0.580656 0.178676 0.035 Uiso 0.4 1 calc R U P A 2 H9B2 H 0.363237 0.610704 0.082652 0.035 Uiso 0.4 1 calc R U P A 2 C10B C 0.2534(15) 0.5241(16) 0.1394(13) 0.0289(11) Uani 0.4 1 d . U P A 2 H10C H 0.234935 0.488086 0.194835 0.035 Uiso 0.4 1 calc R U P A 2 H10D H 0.208401 0.574593 0.131979 0.035 Uiso 0.4 1 calc R U P A 2 C11B C 0.2520(14) 0.4674(15) 0.0767(13) 0.0289(11) Uani 0.4 1 d . U P A 2 H11C H 0.270548 0.504122 0.021611 0.035 Uiso 0.4 1 calc R U P A 2 H11D H 0.187540 0.447309 0.081400 0.035 Uiso 0.4 1 calc R U P A 2 C12 C 0.3182(5) 0.3852(5) 0.0871(5) 0.0289(11) Uani 1 1 d . U . . . H12A H 0.297564 0.322774 0.103186 0.035 Uiso 1 1 calc R U . A 1 H12B H 0.337003 0.398720 0.027188 0.035 Uiso 1 1 calc R U . A 1 C13A C 0.3993(9) 0.3928(9) 0.1229(9) 0.0289(11) Uani 0.6 1 d . U P A 1 H13A H 0.379696 0.358663 0.179640 0.035 Uiso 0.6 1 calc R U P A 1 C13B C 0.4155(13) 0.4206(14) 0.0814(14) 0.0289(11) Uani 0.4 1 d . U P A 2 H13B H 0.433450 0.446213 0.022030 0.035 Uiso 0.4 1 calc R U P A 2 C14 C 0.4939(5) 0.2905(5) 0.0458(5) 0.0275(17) Uani 1 1 d . . . . . H14 H 0.439596 0.286672 0.023577 0.033 Uiso 1 1 calc R U . . . C15 C 0.5725(5) 0.2350(5) 0.0201(4) 0.0238(16) Uani 1 1 d . . . . . C16 C 0.5602(5) 0.1815(5) -0.0348(4) 0.0251(16) Uani 1 1 d . . . . . H16 H 0.500735 0.181521 -0.049807 0.030 Uiso 1 1 calc R U . . . C17 C 0.6306(5) 0.1293(5) -0.0673(4) 0.0254(16) Uani 1 1 d . . . . . C18 C 0.7160(5) 0.1293(5) -0.0404(4) 0.0249(16) Uani 1 1 d . . . . . H18 H 0.764561 0.091095 -0.059814 0.030 Uiso 1 1 calc R U . . . C19 C 0.7347(5) 0.1801(5) 0.0118(4) 0.0237(16) Uani 1 1 d . . . . . C20 C 0.6619(5) 0.2386(5) 0.0428(4) 0.0205(15) Uani 1 1 d . . . . . C21 C 0.8850(5) 0.4748(5) 0.1796(4) 0.0218(15) Uani 1 1 d . . . . . C22 C 0.8862(5) 0.4041(6) 0.1282(5) 0.0357(19) Uani 1 1 d . . . . . H22A H 0.938102 0.361938 0.136759 0.043 Uiso 1 1 calc R U . . . H22B H 0.894030 0.432863 0.070564 0.043 Uiso 1 1 calc R U . . . H22C H 0.827147 0.372244 0.144151 0.043 Uiso 1 1 calc R U . . . C23 C 0.8724(5) 0.4322(6) 0.2702(5) 0.0344(19) Uani 1 1 d . . . . . H23A H 0.814999 0.397761 0.286067 0.041 Uiso 1 1 calc R U . . . H23B H 0.868191 0.478874 0.302134 0.041 Uiso 1 1 calc R U . . . H23C H 0.925928 0.392644 0.280252 0.041 Uiso 1 1 calc R U . . . C24 C 0.9814(5) 0.5166(5) 0.1556(5) 0.0281(17) Uani 1 1 d . . . . . H24A H 0.985083 0.560928 0.188730 0.034 Uiso 1 1 calc R U . . . H24B H 0.991471 0.545574 0.097990 0.034 Uiso 1 1 calc R U . . . H24C H 1.029471 0.470246 0.164662 0.034 Uiso 1 1 calc R U . . . C25 C 0.7932(5) 0.7966(5) 0.0889(5) 0.0341(19) Uani 1 1 d . . . . . C26 C 0.8680(7) 0.8183(6) 0.1332(6) 0.045(2) Uani 1 1 d . . . . . H26A H 0.842357 0.811940 0.191318 0.053 Uiso 1 1 calc R U . . . H26B H 0.888271 0.879617 0.110941 0.053 Uiso 1 1 calc R U . . . H26C H 0.921563 0.777354 0.125771 0.053 Uiso 1 1 calc R U . . . C27 C 0.7120(6) 0.8639(6) 0.0993(6) 0.046(2) Uani 1 1 d . . . . . H27A H 0.677420 0.850278 0.155293 0.055 Uiso 1 1 calc R U . . . H27B H 0.670021 0.860297 0.061537 0.055 Uiso 1 1 calc R U . . . H27C H 0.736616 0.924142 0.087838 0.055 Uiso 1 1 calc R U . . . C28 C 0.8357(7) 0.8116(6) -0.0030(6) 0.047(2) Uani 1 1 d . . . . . H28A H 0.787194 0.804844 -0.033869 0.056 Uiso 1 1 calc R U . . . H28B H 0.886091 0.767762 -0.012094 0.056 Uiso 1 1 calc R U . . . H28C H 0.860803 0.871715 -0.021120 0.056 Uiso 1 1 calc R U . . . C29 C 0.6215(6) 0.0758(5) -0.1314(5) 0.0291(17) Uani 1 1 d . . . . . C30 C 0.5232(6) 0.0826(7) -0.1516(6) 0.047(2) Uani 1 1 d . . . . . H30A H 0.521399 0.049593 -0.194646 0.056 Uiso 1 1 calc R U . . . H30B H 0.506698 0.145220 -0.170205 0.056 Uiso 1 1 calc R U . . . H30C H 0.478520 0.057269 -0.102922 0.056 Uiso 1 1 calc R U . . . C31 C 0.6456(6) -0.0222(6) -0.1046(5) 0.039(2) Uani 1 1 d . . . . . H31A H 0.708462 -0.028150 -0.091180 0.047 Uiso 1 1 calc R U . . . H31B H 0.643579 -0.053519 -0.148716 0.047 Uiso 1 1 calc R U . . . H31C H 0.600363 -0.048128 -0.056515 0.047 Uiso 1 1 calc R U . . . C32 C 0.6908(6) 0.1146(6) -0.2092(5) 0.041(2) Uani 1 1 d . . . . . H32A H 0.688072 0.080751 -0.251433 0.049 Uiso 1 1 calc R U . . . H32B H 0.754231 0.110587 -0.197154 0.049 Uiso 1 1 calc R U . . . H32C H 0.674172 0.177072 -0.228380 0.049 Uiso 1 1 calc R U . . . C33 C 0.8322(5) 0.1794(5) 0.0336(4) 0.0231(16) Uani 1 1 d . . . . . C34 C 0.8967(5) 0.1051(5) 0.0032(5) 0.0345(19) Uani 1 1 d . . . . . H34A H 0.954509 0.101377 0.025220 0.041 Uiso 1 1 calc R U . . . H34B H 0.911476 0.118732 -0.056358 0.041 Uiso 1 1 calc R U . . . H34C H 0.864841 0.048027 0.021497 0.041 Uiso 1 1 calc R U . . . C35 C 0.8259(5) 0.1618(6) 0.1270(5) 0.0322(18) Uani 1 1 d . . . . . H35A H 0.785450 0.207282 0.149383 0.039 Uiso 1 1 calc R U . . . H35B H 0.888411 0.163999 0.139754 0.039 Uiso 1 1 calc R U . . . H35C H 0.799762 0.102859 0.151126 0.039 Uiso 1 1 calc R U . . . C36 C 0.8780(5) 0.2684(5) -0.0059(5) 0.0306(18) Uani 1 1 d . . . . . H36A H 0.937890 0.270391 0.011810 0.037 Uiso 1 1 calc R U . . . H36B H 0.837022 0.316929 0.010218 0.037 Uiso 1 1 calc R U . . . H36C H 0.888623 0.275201 -0.065239 0.037 Uiso 1 1 calc R U . . . C37 C 0.4612(5) 0.2866(5) 0.3158(4) 0.0196(15) Uani 1 1 d . . . . . C38 C 0.4328(5) 0.1995(5) 0.3202(4) 0.0253(16) Uani 1 1 d . . . . . C39 C 0.3374(5) 0.1850(6) 0.3314(5) 0.0327(19) Uani 1 1 d . . . . . H39 H 0.318587 0.126949 0.330986 0.039 Uiso 1 1 calc R U . . . C40 C 0.2675(5) 0.2493(6) 0.3431(5) 0.0334(19) Uani 1 1 d . . . . . C41 C 0.2966(5) 0.3300(5) 0.3492(5) 0.0284(17) Uani 1 1 d . . . . . H41 H 0.250786 0.373902 0.361961 0.034 Uiso 1 1 calc R U . . . C42 C 0.3915(5) 0.3513(5) 0.3373(4) 0.0221(15) Uani 1 1 d . . . . . C43 C 0.4121(5) 0.4397(5) 0.3465(4) 0.0251(16) Uani 1 1 d . . . . . H43 H 0.359611 0.478376 0.355216 0.030 Uiso 1 1 calc R U . . . C44A C 0.4979(12) 0.5592(10) 0.3680(9) 0.0334(11) Uani 0.6 1 d . U P B 1 H44A H 0.474905 0.544807 0.428009 0.040 Uiso 0.6 1 calc R U P B 1 C44B C 0.5074(18) 0.5669(16) 0.3374(13) 0.0334(11) Uani 0.4 1 d . U P B 2 H44B H 0.552600 0.587154 0.285808 0.040 Uiso 0.4 1 calc R U P B 2 C45 C 0.4283(6) 0.6307(5) 0.3396(5) 0.0334(11) Uani 1 1 d . U . . . H45A H 0.363975 0.610779 0.363603 0.040 Uiso 1 1 calc R U . B 1 H45B H 0.435009 0.641035 0.279621 0.040 Uiso 1 1 calc R U . B 1 C46A C 0.4454(11) 0.7174(10) 0.3652(9) 0.0334(11) Uani 0.6 1 d . U P B 1 H46A H 0.416247 0.766467 0.330024 0.040 Uiso 0.6 1 calc R U P B 1 H46B H 0.410898 0.714198 0.421404 0.040 Uiso 0.6 1 calc R U P B 1 C47A C 0.5395(10) 0.7427(9) 0.3634(9) 0.0334(11) Uani 0.6 1 d . U P B 1 H47A H 0.538284 0.788849 0.396335 0.040 Uiso 0.6 1 calc R U P B 1 H47B H 0.568564 0.768352 0.306736 0.040 Uiso 0.6 1 calc R U P B 1 C48A C 0.597(2) 0.664(2) 0.3963(13) 0.0334(11) Uani 0.6 1 d . U P B 1 H48A H 0.663329 0.681479 0.385739 0.040 Uiso 0.6 1 calc R U P B 1 H48B H 0.576985 0.647899 0.456052 0.040 Uiso 0.6 1 calc R U P B 1 C49A C 0.5927(10) 0.5844(9) 0.3632(9) 0.0334(11) Uani 0.6 1 d . U P B 1 H49A H 0.620423 0.600157 0.304108 0.040 Uiso 0.6 1 calc R U P B 1 C46B C 0.4537(18) 0.7212(16) 0.3352(13) 0.0334(11) Uani 0.4 1 d . U P B 2 H46C H 0.396694 0.759357 0.340804 0.040 Uiso 0.4 1 calc R U P B 2 H46D H 0.492969 0.744068 0.281749 0.040 Uiso 0.4 1 calc R U P B 2 C47B C 0.5098(15) 0.7244(14) 0.4064(14) 0.0334(11) Uani 0.4 1 d . U P B 2 H47C H 0.527936 0.786605 0.401686 0.040 Uiso 0.4 1 calc R U P B 2 H47D H 0.467194 0.706961 0.459125 0.040 Uiso 0.4 1 calc R U P B 2 C48B C 0.600(3) 0.664(3) 0.408(2) 0.0334(11) Uani 0.4 1 d . U P B 2 H48C H 0.627240 0.664179 0.456170 0.040 Uiso 0.4 1 calc R U P B 2 H48D H 0.646913 0.682340 0.358049 0.040 Uiso 0.4 1 calc R U P B 2 C49B C 0.5590(15) 0.5666(13) 0.4106(14) 0.0334(11) Uani 0.4 1 d . U P B 2 H49B H 0.516851 0.545232 0.463742 0.040 Uiso 0.4 1 calc R U P B 2 C50 C 0.6974(5) 0.4973(6) 0.4489(5) 0.0334(19) Uani 1 1 d . . . C 2 H50 H 0.699488 0.549138 0.470656 0.040 Uiso 1 1 calc R U . . . C51 C 0.7567(5) 0.4227(5) 0.4781(4) 0.0214(15) Uani 1 1 d . . . . . C52 C 0.8135(5) 0.4366(5) 0.5325(4) 0.0260(16) Uani 1 1 d . . . . . H52 H 0.816044 0.494597 0.543139 0.031 Uiso 1 1 calc R U . . . C53 C 0.8650(5) 0.3692(5) 0.5704(4) 0.0265(16) Uani 1 1 d . . . . . C54 C 0.8620(5) 0.2857(5) 0.5502(4) 0.0256(16) Uani 1 1 d . . . . . H54 H 0.898734 0.238817 0.575159 0.031 Uiso 1 1 calc R U . . . C55 C 0.8103(5) 0.2667(5) 0.4974(4) 0.0225(15) Uani 1 1 d . . . . . C56 C 0.7514(5) 0.3369(5) 0.4589(4) 0.0213(15) Uani 1 1 d . . . . . C57 C 0.5039(5) 0.1214(5) 0.3175(4) 0.0257(16) Uani 1 1 d . . . . . C58 C 0.5688(6) 0.1217(5) 0.3777(6) 0.040(2) Uani 1 1 d . . . . . H58A H 0.531887 0.116913 0.432569 0.048 Uiso 1 1 calc R U . . . H58B H 0.603502 0.177222 0.362729 0.048 Uiso 1 1 calc R U . . . H58C H 0.612783 0.071046 0.376645 0.048 Uiso 1 1 calc R U . . . C59 C 0.5609(6) 0.1271(5) 0.2318(5) 0.0337(19) Uani 1 1 d . . . . . H59A H 0.600548 0.179403 0.217723 0.040 Uiso 1 1 calc R U . . . H59B H 0.518433 0.132158 0.192750 0.040 Uiso 1 1 calc R U . . . H59C H 0.600077 0.073276 0.229957 0.040 Uiso 1 1 calc R U . . . C60 C 0.4563(6) 0.0314(5) 0.3413(5) 0.0338(19) Uani 1 1 d . . . . . H60A H 0.417929 0.026433 0.301091 0.041 Uiso 1 1 calc R U . . . H60B H 0.416556 0.026450 0.394988 0.041 Uiso 1 1 calc R U . . . H60C H 0.503813 -0.016380 0.343056 0.041 Uiso 1 1 calc R U . . . C61 C 0.1639(6) 0.2288(7) 0.3483(7) 0.0520(17) Uani 1 1 d . U . . . C62A C 0.1461(15) 0.1329(16) 0.3968(14) 0.0520(17) Uani 0.5 1 d . U P D 1 H62A H 0.197242 0.093605 0.378250 0.078 Uiso 0.5 1 calc R U P D 1 H62B H 0.142793 0.131775 0.454858 0.078 Uiso 0.5 1 calc R U P D 1 H62C H 0.087032 0.112570 0.388114 0.078 Uiso 0.5 1 calc R U P D 1 C63A C 0.1007(12) 0.2904(13) 0.3663(14) 0.0520(17) Uani 0.5 1 d . U P D 1 H63A H 0.038254 0.269123 0.367675 0.078 Uiso 0.5 1 calc R U P D 1 H63B H 0.104762 0.302635 0.419633 0.078 Uiso 0.5 1 calc R U P D 1 H63C H 0.112374 0.345083 0.324911 0.078 Uiso 0.5 1 calc R U P D 1 C64A C 0.1571(12) 0.2097(14) 0.2542(13) 0.0520(17) Uani 0.5 1 d . U P D 1 H64A H 0.203598 0.164096 0.240329 0.078 Uiso 0.5 1 calc R U P D 1 H64B H 0.094487 0.189015 0.254954 0.078 Uiso 0.5 1 calc R U P D 1 H64C H 0.169171 0.264877 0.213627 0.078 Uiso 0.5 1 calc R U P D 1 C62B C 0.1431(15) 0.1334(16) 0.3612(14) 0.0520(17) Uani 0.5 1 d . U P D 2 H62D H 0.169142 0.100532 0.407908 0.078 Uiso 0.5 1 calc R U P D 2 H62E H 0.075356 0.125860 0.371658 0.078 Uiso 0.5 1 calc R U P D 2 H62F H 0.171127 0.110404 0.312492 0.078 Uiso 0.5 1 calc R U P D 2 C63B C 0.1050(12) 0.2660(14) 0.4297(13) 0.0520(17) Uani 0.5 1 d . U P D 2 H63D H 0.116843 0.329390 0.423623 0.078 Uiso 0.5 1 calc R U P D 2 H63E H 0.037953 0.257550 0.434038 0.078 Uiso 0.5 1 calc R U P D 2 H63F H 0.125683 0.232666 0.478955 0.078 Uiso 0.5 1 calc R U P D 2 C64B C 0.1272(12) 0.2884(14) 0.2771(13) 0.0520(17) Uani 0.5 1 d . U P D 2 H64D H 0.144175 0.350134 0.273270 0.078 Uiso 0.5 1 calc R U P D 2 H64E H 0.154915 0.268873 0.226553 0.078 Uiso 0.5 1 calc R U P D 2 H64F H 0.059145 0.284329 0.285719 0.078 Uiso 0.5 1 calc R U P D 2 C65 C 0.9234(6) 0.3815(6) 0.6340(5) 0.038(2) Uani 1 1 d . . . . . C66 C 0.9184(8) 0.4771(7) 0.6467(7) 0.056(3) Uani 1 1 d . . . . . H66A H 0.936409 0.517646 0.594272 0.068 Uiso 1 1 calc R U . . . H66B H 0.961000 0.483592 0.683146 0.068 Uiso 1 1 calc R U . . . H66C H 0.854418 0.491606 0.671037 0.068 Uiso 1 1 calc R U . . . C67 C 1.0250(7) 0.3559(7) 0.6087(6) 0.051(3) Uani 1 1 d . . . . . H67A H 1.029219 0.295005 0.598966 0.061 Uiso 1 1 calc R U . . . H67B H 1.059378 0.359352 0.652040 0.061 Uiso 1 1 calc R U . . . H67C H 1.052064 0.396853 0.558731 0.061 Uiso 1 1 calc R U . . . C68 C 0.8832(9) 0.3197(8) 0.7157(6) 0.063(3) Uani 1 1 d . . . . . H68A H 0.920085 0.324978 0.756853 0.076 Uiso 1 1 calc R U . . . H68B H 0.886076 0.257912 0.708275 0.076 Uiso 1 1 calc R U . . . H68C H 0.818174 0.337028 0.733513 0.076 Uiso 1 1 calc R U . . . C69 C 0.8090(5) 0.1734(5) 0.4793(5) 0.0283(17) Uani 1 1 d . . . . . C70 C 0.8336(6) 0.1743(5) 0.3877(5) 0.0300(17) Uani 1 1 d . . . . . H70A H 0.895755 0.199132 0.366073 0.036 Uiso 1 1 calc R U . . . H70B H 0.787407 0.211020 0.359956 0.036 Uiso 1 1 calc R U . . . H70C H 0.833158 0.113422 0.378598 0.036 Uiso 1 1 calc R U . . . C71 C 0.7127(6) 0.1326(5) 0.5147(5) 0.0323(18) Uani 1 1 d . . . . . H71A H 0.710390 0.075204 0.498596 0.039 Uiso 1 1 calc R U . . . H71B H 0.664310 0.172836 0.493837 0.039 Uiso 1 1 calc R U . . . H71C H 0.702049 0.123673 0.574129 0.039 Uiso 1 1 calc R U . . . C72 C 0.8809(6) 0.1093(5) 0.5198(6) 0.039(2) Uani 1 1 d . . . . . H72A H 0.882571 0.052269 0.502155 0.047 Uiso 1 1 calc R U . . . H72B H 0.862435 0.099485 0.579034 0.047 Uiso 1 1 calc R U . . . H72C H 0.942913 0.135556 0.503540 0.047 Uiso 1 1 calc R U . . . C73A C 1.0660(15) 1.0243(14) 0.1937(12) 0.081(2) Uani 0.6667 1 d . U P E 1 H73A H 1.132921 1.027312 0.193993 0.121 Uiso 0.6667 1 calc R U P E 1 H73B H 1.057173 0.994701 0.150110 0.121 Uiso 0.6667 1 calc R U P E 1 H73C H 1.039043 1.084665 0.184562 0.121 Uiso 0.6667 1 calc R U P E 1 C74A C 1.0179(17) 0.9719(16) 0.2751(14) 0.081(2) Uani 0.6667 1 d . U P E 1 H74A H 1.028146 1.001346 0.319001 0.097 Uiso 0.6667 1 calc R U P E 1 H74B H 1.046280 0.911359 0.284541 0.097 Uiso 0.6667 1 calc R U P E 1 C75A C 0.9123(16) 0.9646(16) 0.2787(13) 0.081(2) Uani 0.6667 1 d . U P E 1 H75A H 0.884186 1.025338 0.270707 0.097 Uiso 0.6667 1 calc R U P E 1 H75B H 0.902642 0.937647 0.233011 0.097 Uiso 0.6667 1 calc R U P E 1 C76A C 0.8649(16) 0.9142(17) 0.3516(15) 0.081(2) Uani 0.6667 1 d . U P E 1 H76A H 0.878483 0.938511 0.397438 0.097 Uiso 0.6667 1 calc R U P E 1 H76B H 0.890027 0.852359 0.357451 0.097 Uiso 0.6667 1 calc R U P E 1 C77A C 0.7546(15) 0.9117(14) 0.3586(12) 0.081(2) Uani 0.6667 1 d . U P E 1 H77A H 0.731292 0.973020 0.340512 0.097 Uiso 0.6667 1 calc R U P E 1 H77B H 0.740827 0.875354 0.320838 0.097 Uiso 0.6667 1 calc R U P E 1 C78A C 0.7021(17) 0.8756(17) 0.4412(14) 0.081(2) Uani 0.6667 1 d . U P E 1 H78A H 0.635221 0.876703 0.439674 0.121 Uiso 0.6667 1 calc R U P E 1 H78B H 0.723044 0.814203 0.459369 0.121 Uiso 0.6667 1 calc R U P E 1 H78C H 0.713487 0.912096 0.479089 0.121 Uiso 0.6667 1 calc R U P E 1 C73B C 1.050(3) 0.964(3) 0.233(3) 0.081(2) Uani 0.3333 1 d . U P F 2 H73D H 1.081236 1.017498 0.200337 0.121 Uiso 0.3333 1 calc R U P F 2 H73E H 1.088081 0.933886 0.272633 0.121 Uiso 0.3333 1 calc R U P F 2 H73F H 1.041404 0.923489 0.197471 0.121 Uiso 0.3333 1 calc R U P F 2 C74B C 0.968(4) 0.986(3) 0.272(3) 0.081(2) Uani 0.3333 1 d . U P F 2 H74C H 0.929959 1.016534 0.231762 0.097 Uiso 0.3333 1 calc R U P F 2 H74D H 0.976725 1.026951 0.307068 0.097 Uiso 0.3333 1 calc R U P F 2 C75B C 0.919(3) 0.902(3) 0.323(3) 0.081(2) Uani 0.3333 1 d . U P F 2 H75C H 0.915374 0.859821 0.287339 0.097 Uiso 0.3333 1 calc R U P F 2 H75D H 0.956408 0.873973 0.364131 0.097 Uiso 0.3333 1 calc R U P F 2 C76B C 0.823(3) 0.919(3) 0.365(3) 0.081(2) Uani 0.3333 1 d . U P F 2 H76C H 0.789315 0.957575 0.325507 0.097 Uiso 0.3333 1 calc R U P F 2 H76D H 0.827776 0.952393 0.407958 0.097 Uiso 0.3333 1 calc R U P F 2 C77B C 0.765(3) 0.835(3) 0.405(2) 0.081(2) Uani 0.3333 1 d . U P F 2 H77C H 0.746515 0.809312 0.361392 0.097 Uiso 0.3333 1 calc R U P F 2 H77D H 0.804059 0.789943 0.434533 0.097 Uiso 0.3333 1 calc R U P F 2 C78B C 0.677(3) 0.856(3) 0.464(3) 0.081(2) Uani 0.3333 1 d . U P F 2 H78D H 0.641920 0.801359 0.487315 0.121 Uiso 0.3333 1 calc R U P F 2 H78E H 0.695038 0.880380 0.507036 0.121 Uiso 0.3333 1 calc R U P F 2 H78F H 0.637520 0.899739 0.433928 0.121 Uiso 0.3333 1 calc R U P F 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0180(5) 0.0196(5) 0.0156(5) -0.0021(4) -0.0027(4) 0.0007(4) Mn2 0.0147(5) 0.0231(6) 0.0154(5) -0.0030(4) -0.0024(4) 0.0003(4) O1 0.016(2) 0.019(2) 0.015(2) -0.0007(19) -0.0017(18) 0.0011(19) O2 0.015(2) 0.026(3) 0.028(3) -0.007(2) -0.003(2) 0.000(2) O3 0.013(2) 0.020(2) 0.020(2) -0.0008(19) -0.0013(19) -0.0013(19) O4 0.023(3) 0.018(2) 0.020(2) -0.002(2) -0.006(2) 0.001(2) N1 0.013(3) 0.032(4) 0.015(3) 0.001(2) -0.001(2) -0.004(3) N2 0.019(3) 0.042(4) 0.036(4) -0.020(3) -0.008(3) 0.007(3) N3 0.018(3) 0.027(3) 0.018(3) -0.002(2) -0.002(2) -0.003(3) N4 0.046(4) 0.026(4) 0.041(4) -0.015(3) -0.028(3) 0.012(3) C1 0.014(3) 0.025(4) 0.016(3) -0.003(3) -0.001(3) -0.003(3) C2 0.020(4) 0.031(4) 0.019(4) -0.005(3) -0.005(3) -0.002(3) C3 0.016(4) 0.024(4) 0.033(4) -0.003(3) 0.002(3) -0.009(3) C4 0.029(4) 0.024(4) 0.032(4) -0.004(3) -0.008(3) -0.006(3) C5 0.019(4) 0.025(4) 0.023(4) -0.006(3) -0.004(3) 0.001(3) C6 0.016(3) 0.027(4) 0.015(3) 0.002(3) -0.001(3) -0.004(3) C7 0.019(4) 0.029(4) 0.016(3) -0.003(3) -0.003(3) 0.001(3) C8A 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C9A 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C10A 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C11A 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C8B 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C9B 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C10B 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C11B 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C12 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C13A 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C13B 0.015(2) 0.035(3) 0.036(3) -0.006(2) -0.003(2) 0.0016(18) C14 0.026(4) 0.029(4) 0.033(4) -0.008(3) -0.016(3) 0.002(3) C15 0.021(4) 0.026(4) 0.023(4) -0.002(3) -0.004(3) -0.001(3) C16 0.020(4) 0.030(4) 0.024(4) 0.001(3) -0.007(3) 0.001(3) C17 0.026(4) 0.027(4) 0.022(4) -0.002(3) -0.003(3) -0.002(3) C18 0.026(4) 0.021(4) 0.028(4) -0.004(3) -0.007(3) 0.004(3) C19 0.021(4) 0.026(4) 0.025(4) -0.005(3) -0.006(3) 0.001(3) C20 0.023(4) 0.021(4) 0.017(3) 0.003(3) -0.006(3) -0.006(3) C21 0.019(4) 0.021(4) 0.026(4) -0.004(3) -0.004(3) -0.002(3) C22 0.022(4) 0.039(5) 0.049(5) -0.019(4) -0.004(4) 0.003(4) C23 0.022(4) 0.043(5) 0.031(4) 0.009(4) -0.006(3) 0.005(4) C24 0.017(4) 0.033(4) 0.029(4) 0.000(3) 0.000(3) 0.000(3) C25 0.024(4) 0.027(4) 0.047(5) 0.002(4) -0.004(4) -0.011(3) C26 0.050(6) 0.023(4) 0.065(6) -0.006(4) -0.020(5) -0.015(4) C27 0.035(5) 0.026(5) 0.072(7) 0.000(4) -0.006(5) -0.004(4) C28 0.053(6) 0.033(5) 0.047(6) 0.006(4) -0.008(5) -0.009(4) C29 0.034(4) 0.024(4) 0.032(4) -0.009(3) -0.008(3) 0.000(3) C30 0.042(5) 0.061(6) 0.054(6) -0.040(5) -0.021(5) 0.013(5) C31 0.044(5) 0.036(5) 0.041(5) -0.015(4) -0.013(4) 0.002(4) C32 0.051(6) 0.045(5) 0.026(4) -0.008(4) -0.008(4) 0.005(4) C33 0.014(3) 0.024(4) 0.032(4) -0.010(3) -0.001(3) 0.004(3) C34 0.020(4) 0.032(4) 0.053(5) -0.014(4) -0.007(4) 0.009(3) C35 0.023(4) 0.041(5) 0.029(4) 0.001(4) -0.008(3) 0.004(4) C36 0.019(4) 0.033(4) 0.039(5) -0.011(4) 0.001(3) 0.000(3) C37 0.016(3) 0.027(4) 0.015(3) -0.001(3) -0.003(3) -0.003(3) C38 0.024(4) 0.032(4) 0.018(4) -0.005(3) 0.001(3) -0.006(3) C39 0.023(4) 0.035(5) 0.036(5) 0.002(4) 0.001(3) -0.015(4) C40 0.019(4) 0.039(5) 0.038(5) -0.002(4) -0.001(3) -0.005(4) C41 0.022(4) 0.030(4) 0.029(4) 0.000(3) -0.001(3) -0.005(3) C42 0.022(4) 0.029(4) 0.011(3) 0.004(3) 0.002(3) -0.008(3) C43 0.024(4) 0.030(4) 0.019(4) -0.005(3) 0.000(3) -0.002(3) C44A 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C44B 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C45 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C46A 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C47A 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C48A 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C49A 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C46B 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C47B 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C48B 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C49B 0.040(2) 0.028(2) 0.032(3) -0.004(2) -0.012(2) 0.0089(18) C50 0.031(4) 0.035(5) 0.041(5) -0.021(4) -0.011(4) 0.008(4) C51 0.019(4) 0.023(4) 0.020(4) -0.004(3) 0.001(3) -0.004(3) C52 0.026(4) 0.026(4) 0.029(4) -0.010(3) -0.006(3) 0.001(3) C53 0.029(4) 0.029(4) 0.023(4) -0.008(3) -0.007(3) -0.002(3) C54 0.021(4) 0.024(4) 0.028(4) 0.001(3) -0.004(3) -0.002(3) C55 0.025(4) 0.025(4) 0.016(3) -0.002(3) -0.001(3) -0.006(3) C56 0.018(4) 0.026(4) 0.020(4) -0.008(3) -0.001(3) -0.006(3) C57 0.027(4) 0.025(4) 0.023(4) 0.001(3) -0.001(3) -0.007(3) C58 0.045(5) 0.025(4) 0.054(6) -0.001(4) -0.023(4) -0.002(4) C59 0.032(4) 0.028(4) 0.035(5) -0.001(3) 0.005(4) -0.002(4) C60 0.036(5) 0.030(4) 0.036(5) -0.007(4) -0.005(4) -0.004(4) C61 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C62A 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C63A 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C64A 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C62B 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C63B 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C64B 0.024(3) 0.055(4) 0.070(5) 0.005(4) -0.006(3) -0.010(2) C65 0.049(5) 0.032(5) 0.041(5) -0.010(4) -0.027(4) 0.006(4) C66 0.068(7) 0.057(6) 0.062(7) -0.026(5) -0.044(6) 0.010(5) C67 0.050(6) 0.054(6) 0.061(6) -0.019(5) -0.036(5) 0.008(5) C68 0.093(9) 0.073(8) 0.032(5) -0.010(5) -0.034(6) -0.009(6) C69 0.029(4) 0.027(4) 0.030(4) -0.003(3) -0.011(3) -0.002(3) C70 0.032(4) 0.026(4) 0.033(4) -0.009(3) -0.007(3) 0.000(3) C71 0.040(5) 0.026(4) 0.030(4) -0.001(3) -0.006(4) -0.009(4) C72 0.048(5) 0.017(4) 0.058(6) -0.001(4) -0.030(5) 0.001(4) C73A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C74A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C75A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C76A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C77A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C78A 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C73B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C74B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C75B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C76B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C77B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) C78B 0.084(6) 0.081(4) 0.074(4) -0.015(4) -0.011(4) 0.013(4) 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 (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.3368 0.7283 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Mn1 O3 105.98(18) . . ? O4 Mn1 O1 121.80(18) . . ? O3 Mn1 O1 82.19(17) . . ? O4 Mn1 N4 84.7(2) . . ? O3 Mn1 N4 156.3(2) . . ? O1 Mn1 N4 110.5(2) . . ? O4 Mn1 N3 134.7(2) . . ? O3 Mn1 N3 83.2(2) . . ? O1 Mn1 N3 103.25(19) . . ? N4 Mn1 N3 74.6(2) . . ? O4 Mn1 Mn2 127.48(14) . . ? O3 Mn1 Mn2 41.93(12) . . ? O1 Mn1 Mn2 40.83(12) . . ? N4 Mn1 Mn2 143.27(18) . . ? N3 Mn1 Mn2 89.21(15) . . ? O2 Mn2 O1 105.89(18) . . ? O2 Mn2 O3 122.56(19) . . ? O1 Mn2 O3 82.47(17) . . ? O2 Mn2 N2 85.0(2) . . ? O1 Mn2 N2 155.8(2) . . ? O3 Mn2 N2 110.3(2) . . ? O2 Mn2 N1 134.6(2) . . ? O1 Mn2 N1 82.28(19) . . ? O3 Mn2 N1 102.68(19) . . ? N2 Mn2 N1 75.0(2) . . ? O2 Mn2 Mn1 128.02(14) . . ? O1 Mn2 Mn1 42.12(12) . . ? O3 Mn2 Mn1 40.92(12) . . ? N2 Mn2 Mn1 142.83(17) . . ? N1 Mn2 Mn1 88.24(15) . . ? C1 O1 Mn2 126.3(4) . . ? C1 O1 Mn1 121.0(4) . . ? Mn2 O1 Mn1 97.05(18) . . ? C20 O2 Mn2 132.7(4) . . ? C37 O3 Mn1 127.1(4) . . ? C37 O3 Mn2 118.1(4) . . ? Mn1 O3 Mn2 97.15(18) . . ? C56 O4 Mn1 132.9(4) . . ? C7 N1 C8A 124.8(9) . . ? C7 N1 C8B 122.6(13) . . ? C7 N1 Mn2 125.0(5) . . ? C8A N1 Mn2 110.1(8) . . ? C8B N1 Mn2 110.3(12) . . ? C14 N2 C13A 123.5(8) . . ? C14 N2 C13B 114.3(10) . . ? C14 N2 Mn2 125.6(5) . . ? C13A N2 Mn2 110.3(6) . . ? C13B N2 Mn2 116.8(8) . . ? C43 N3 C44B 124.9(11) . . ? C43 N3 C44A 121.4(8) . . ? C43 N3 Mn1 125.0(5) . . ? C44B N3 Mn1 109.6(10) . . ? C44A N3 Mn1 112.3(7) . . ? C50 N4 C49B 113.8(10) . . ? C50 N4 Mn1 125.7(5) . . ? C49A N4 Mn1 108.5(6) . . ? C49B N4 Mn1 115.7(8) . . ? O1 C1 C2 122.6(6) . . ? O1 C1 C6 120.5(6) . . ? C2 C1 C6 117.0(6) . . ? C3 C2 C1 118.0(7) . . ? C3 C2 C21 120.9(6) . . ? C1 C2 C21 121.1(6) . . ? C2 C3 C4 125.8(7) . . ? C2 C3 H3 117.1 . . ? C4 C3 H3 117.1 . . ? C5 C4 C3 115.7(7) . . ? C5 C4 C25 123.7(7) . . ? C3 C4 C25 120.5(7) . . ? C6 C5 C4 121.7(7) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C1 121.1(6) . . ? C5 C6 C7 115.6(6) . . ? C1 C6 C7 123.2(6) . . ? N1 C7 C6 128.3(7) . . ? N1 C7 H7 115.8 . . ? C6 C7 H7 115.8 . . ? C9A C8A C13A 120.6(15) . . ? C9A C8A N1 122.5(15) . . ? C13A C8A N1 116.9(13) . . ? C9A C8A H8A 90.1 . . ? C13A C8A H8A 90.1 . . ? N1 C8A H8A 90.1 . . ? C8A C9A C10A 118.9(18) . . ? C8A C9A H9A1 107.6 . . ? C10A C9A H9A1 107.6 . . ? C8A C9A H9A2 107.6 . . ? C10A C9A H9A2 107.6 . . ? H9A1 C9A H9A2 107.0 . . ? C9A C10A C11A 115.4(14) . . ? C9A C10A H10A 108.4 . . ? C11A C10A H10A 108.4 . . ? C9A C10A H10B 108.4 . . ? C11A C10A H10B 108.4 . . ? H10A C10A H10B 107.5 . . ? C12 C11A C10A 113.2(11) . . ? C12 C11A H11A 108.9 . . ? C10A C11A H11A 108.9 . . ? C12 C11A H11B 108.9 . . ? C10A C11A H11B 108.9 . . ? H11A C11A H11B 107.8 . . ? C13B C8B N1 124(2) . . ? C13B C8B C9B 122(2) . . ? N1 C8B C9B 114(2) . . ? C13B C8B H8B 90.9 . . ? N1 C8B H8B 90.9 . . ? C9B C8B H8B 90.9 . . ? C10B C9B C8B 111(2) . . ? C10B C9B H9B1 109.4 . . ? C8B C9B H9B1 109.4 . . ? C10B C9B H9B2 109.4 . . ? C8B C9B H9B2 109.4 . . ? H9B1 C9B H9B2 108.0 . . ? C11B C10B C9B 109(2) . . ? C11B C10B H10C 109.9 . . ? C9B C10B H10C 109.9 . . ? C11B C10B H10D 109.9 . . ? C9B C10B H10D 109.9 . . ? H10C C10B H10D 108.3 . . ? C10B C11B C12 112.4(16) . . ? C10B C11B H11C 109.1 . . ? C12 C11B H11C 109.1 . . ? C10B C11B H11D 109.1 . . ? C12 C11B H11D 109.1 . . ? H11C C11B H11D 107.8 . . ? C13A C12 C11A 115.2(9) . . ? C13B C12 C11B 106.5(12) . . ? C13A C12 H12A 108.5 . . ? C11A C12 H12A 108.5 . . ? C13A C12 H12B 108.5 . . ? C11A C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C12 C13A C8A 118.9(12) . . ? C12 C13A N2 118.5(10) . . ? C8A C13A N2 110.5(10) . . ? C12 C13A H13A 101.8 . . ? C8A C13A H13A 101.8 . . ? N2 C13A H13A 101.8 . . ? C8B C13B C12 123.2(18) . . ? C8B C13B N2 111.5(18) . . ? C12 C13B N2 111.6(14) . . ? C8B C13B H13B 102.4 . . ? C12 C13B H13B 102.4 . . ? N2 C13B H13B 102.4 . . ? N2 C14 C15 128.2(7) . . ? N2 C14 H14 115.9 . . ? C15 C14 H14 115.9 . . ? C16 C15 C20 120.4(7) . . ? C16 C15 C14 116.7(6) . . ? C20 C15 C14 122.7(7) . . ? C17 C16 C15 122.7(7) . . ? C17 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? C16 C17 C18 116.0(7) . . ? C16 C17 C29 123.9(7) . . ? C18 C17 C29 120.0(7) . . ? C19 C18 C17 125.2(7) . . ? C19 C18 H18 117.4 . . ? C17 C18 H18 117.4 . . ? C18 C19 C20 118.6(6) . . ? C18 C19 C33 121.1(6) . . ? C20 C19 C33 120.2(6) . . ? O2 C20 C15 122.6(6) . . ? O2 C20 C19 120.5(6) . . ? C15 C20 C19 116.8(6) . . ? C22 C21 C24 106.3(6) . . ? C22 C21 C23 110.9(7) . . ? C24 C21 C23 107.2(6) . . ? C22 C21 C2 109.4(6) . . ? C24 C21 C2 111.6(6) . . ? C23 C21 C2 111.3(6) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C4 C25 C26 112.2(7) . . ? C4 C25 C27 112.6(7) . . ? C26 C25 C27 108.1(7) . . ? C4 C25 C28 108.9(7) . . ? C26 C25 C28 107.5(7) . . ? C27 C25 C28 107.4(7) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C29 C17 111.8(6) . . ? C31 C29 C30 108.1(7) . . ? C17 C29 C30 112.3(6) . . ? C31 C29 C32 108.8(7) . . ? C17 C29 C32 107.1(6) . . ? C30 C29 C32 108.6(7) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C36 C33 C19 109.2(6) . . ? C36 C33 C34 107.9(6) . . ? C19 C33 C34 112.4(6) . . ? C36 C33 C35 110.5(6) . . ? C19 C33 C35 110.6(6) . . ? C34 C33 C35 106.3(6) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O3 C37 C38 121.0(6) . . ? O3 C37 C42 120.6(6) . . ? C38 C37 C42 118.3(6) . . ? C39 C38 C37 117.7(7) . . ? C39 C38 C57 120.8(7) . . ? C37 C38 C57 121.4(6) . . ? C38 C39 C40 125.0(8) . . ? C38 C39 H39 117.5 . . ? C40 C39 H39 117.5 . . ? C41 C40 C39 115.9(7) . . ? C41 C40 C61 123.0(8) . . ? C39 C40 C61 121.1(8) . . ? C40 C41 C42 123.0(7) . . ? C40 C41 H41 118.5 . . ? C42 C41 H41 118.5 . . ? C41 C42 C37 119.1(7) . . ? C41 C42 C43 116.8(7) . . ? C37 C42 C43 124.1(6) . . ? N3 C43 C42 128.6(7) . . ? N3 C43 H43 115.7 . . ? C42 C43 H43 115.7 . . ? C49A C44A N3 113.5(12) . . ? C49A C44A C45 118.5(12) . . ? N3 C44A C45 115.2(11) . . ? C49A C44A H44A 102.1 . . ? N3 C44A H44A 102.1 . . ? C45 C44A H44A 102.1 . . ? C45 C44B N3 119.7(18) . . ? C45 C44B C49B 110.1(16) . . ? N3 C44B C49B 102.7(15) . . ? C45 C44B H44B 107.9 . . ? N3 C44B H44B 107.9 . . ? C49B C44B H44B 107.9 . . ? C46B C45 C44B 114.4(16) . . ? C44A C45 C46A 110.0(10) . . ? C44A C45 H45A 109.7 . . ? C46A C45 H45A 109.7 . . ? C44A C45 H45B 109.7 . . ? C46A C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? C47A C46A C45 119.7(12) . . ? C47A C46A H46A 107.4 . . ? C45 C46A H46A 107.4 . . ? C47A C46A H46B 107.4 . . ? C45 C46A H46B 107.4 . . ? H46A C46A H46B 106.9 . . ? C46A C47A C48A 111.1(16) . . ? C46A C47A H47A 109.4 . . ? C48A C47A H47A 109.4 . . ? C46A C47A H47B 109.4 . . ? C48A C47A H47B 109.4 . . ? H47A C47A H47B 108.0 . . ? C49A C48A C47A 115.7(17) . . ? C49A C48A H48A 108.3 . . ? C47A C48A H48A 108.3 . . ? C49A C48A H48B 108.3 . . ? C47A C48A H48B 108.3 . . ? H48A C48A H48B 107.4 . . ? C44A C49A C48A 112.0(17) . . ? C44A C49A N4 106.5(11) . . ? C48A C49A N4 117.9(14) . . ? C44A C49A H49A 106.6 . . ? C48A C49A H49A 106.6 . . ? N4 C49A H49A 106.6 . . ? C45 C46B C47B 109.4(16) . . ? C45 C46B H46C 109.8 . . ? C47B C46B H46C 109.8 . . ? C45 C46B H46D 109.8 . . ? C47B C46B H46D 109.8 . . ? H46C C46B H46D 108.2 . . ? C48B C47B C46B 116(2) . . ? C48B C47B H47C 108.4 . . ? C46B C47B H47C 108.4 . . ? C48B C47B H47D 108.4 . . ? C46B C47B H47D 108.4 . . ? H47C C47B H47D 107.4 . . ? C47B C48B C49B 102(3) . . ? C47B C48B H48C 111.4 . . ? C49B C48B H48C 111.4 . . ? C47B C48B H48D 111.4 . . ? C49B C48B H48D 111.4 . . ? H48C C48B H48D 109.2 . . ? N4 C49B C44B 104.8(15) . . ? N4 C49B C48B 108(2) . . ? C44B C49B C48B 111.9(19) . . ? N4 C49B H49B 110.8 . . ? C44B C49B H49B 110.8 . . ? C48B C49B H49B 110.8 . . ? N4 C50 C51 127.9(7) . . ? N4 C50 H50 116.0 . . ? C51 C50 H50 116.0 . . ? C52 C51 C56 121.2(7) . . ? C52 C51 C50 116.6(6) . . ? C56 C51 C50 121.9(6) . . ? C53 C52 C51 122.1(7) . . ? C53 C52 H52 118.9 . . ? C51 C52 H52 118.9 . . ? C52 C53 C54 116.8(7) . . ? C52 C53 C65 123.1(7) . . ? C54 C53 C65 120.0(7) . . ? C55 C54 C53 124.9(7) . . ? C55 C54 H54 117.5 . . ? C53 C54 H54 117.5 . . ? C54 C55 C56 119.1(7) . . ? C54 C55 C69 122.1(7) . . ? C56 C55 C69 118.8(6) . . ? O4 C56 C51 123.7(6) . . ? O4 C56 C55 120.4(6) . . ? C51 C56 C55 115.8(6) . . ? C58 C57 C60 106.8(6) . . ? C58 C57 C59 110.0(7) . . ? C60 C57 C59 107.0(6) . . ? C58 C57 C38 110.0(6) . . ? C60 C57 C38 112.0(6) . . ? C59 C57 C38 110.9(6) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62B C61 C64B 115.2(13) . . ? C63A C61 C40 117.8(12) . . ? C62B C61 C40 115.0(11) . . ? C64B C61 C40 109.1(9) . . ? C63A C61 C62A 117.0(14) . . ? C40 C61 C62A 108.2(10) . . ? C62B C61 C63B 106.8(13) . . ? C64B C61 C63B 103.5(12) . . ? C40 C61 C63B 106.2(9) . . ? C63A C61 C64A 108.8(13) . . ? C40 C61 C64A 104.9(9) . . ? C62A C61 C64A 97.8(13) . . ? C61 C62A H62A 109.5 . . ? C61 C62A H62B 109.5 . . ? H62A C62A H62B 109.5 . . ? C61 C62A H62C 109.5 . . ? H62A C62A H62C 109.5 . . ? H62B C62A H62C 109.5 . . ? C61 C63A H63A 109.5 . . ? C61 C63A H63B 109.5 . . ? H63A C63A H63B 109.5 . . ? C61 C63A H63C 109.5 . . ? H63A C63A H63C 109.5 . . ? H63B C63A H63C 109.5 . . ? C61 C64A H64A 109.5 . . ? C61 C64A H64B 109.5 . . ? H64A C64A H64B 109.5 . . ? C61 C64A H64C 109.5 . . ? H64A C64A H64C 109.5 . . ? H64B C64A H64C 109.5 . . ? C61 C62B H62D 109.5 . . ? C61 C62B H62E 109.5 . . ? H62D C62B H62E 109.5 . . ? C61 C62B H62F 109.5 . . ? H62D C62B H62F 109.5 . . ? H62E C62B H62F 109.5 . . ? C61 C63B H63D 109.5 . . ? C61 C63B H63E 109.5 . . ? H63D C63B H63E 109.5 . . ? C61 C63B H63F 109.5 . . ? H63D C63B H63F 109.5 . . ? H63E C63B H63F 109.5 . . ? C61 C64B H64D 109.5 . . ? C61 C64B H64E 109.5 . . ? H64D C64B H64E 109.5 . . ? C61 C64B H64F 109.5 . . ? H64D C64B H64F 109.5 . . ? H64E C64B H64F 109.5 . . ? C67 C65 C66 108.6(8) . . ? C67 C65 C53 111.1(7) . . ? C66 C65 C53 111.9(7) . . ? C67 C65 C68 108.8(8) . . ? C66 C65 C68 108.6(8) . . ? C53 C65 C68 107.7(7) . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C55 C69 C71 109.8(6) . . ? C55 C69 C70 111.8(6) . . ? C71 C69 C70 110.2(6) . . ? C55 C69 C72 112.0(6) . . ? C71 C69 C72 106.3(6) . . ? C70 C69 C72 106.5(7) . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74A C73A H73A 109.5 . . ? C74A C73A H73B 109.5 . . ? H73A C73A H73B 109.5 . . ? C74A C73A H73C 109.5 . . ? H73A C73A H73C 109.5 . . ? H73B C73A H73C 109.5 . . ? C73A C74A C75A 112.1(18) . . ? C73A C74A H74A 109.2 . . ? C75A C74A H74A 109.2 . . ? C73A C74A H74B 109.2 . . ? C75A C74A H74B 109.2 . . ? H74A C74A H74B 107.9 . . ? C76A C75A C74A 114.4(19) . . ? C76A C75A H75A 108.6 . . ? C74A C75A H75A 108.6 . . ? C76A C75A H75B 108.6 . . ? C74A C75A H75B 108.6 . . ? H75A C75A H75B 107.6 . . ? C75A C76A C77A 115.0(19) . . ? C75A C76A H76A 108.5 . . ? C77A C76A H76A 108.5 . . ? C75A C76A H76B 108.5 . . ? C77A C76A H76B 108.5 . . ? H76A C76A H76B 107.5 . . ? C78A C77A C76A 115.3(19) . . ? C78A C77A H77A 108.5 . . ? C76A C77A H77A 108.5 . . ? C78A C77A H77B 108.5 . . ? C76A C77A H77B 108.5 . . ? H77A C77A H77B 107.5 . . ? C77A C78A H78A 109.5 . . ? C77A C78A H78B 109.5 . . ? H78A C78A H78B 109.5 . . ? C77A C78A H78C 109.5 . . ? H78A C78A H78C 109.5 . . ? H78B C78A H78C 109.5 . . ? C74B C73B H73D 109.5 . . ? C74B C73B H73E 109.5 . . ? H73D C73B H73E 109.5 . . ? C74B C73B H73F 109.5 . . ? H73D C73B H73F 109.5 . . ? H73E C73B H73F 109.5 . . ? C73B C74B C75B 110(4) . . ? C73B C74B H74C 109.6 . . ? C75B C74B H74C 109.6 . . ? C73B C74B H74D 109.6 . . ? C75B C74B H74D 109.6 . . ? H74C C74B H74D 108.2 . . ? C76B C75B C74B 115(4) . . ? C76B C75B H75C 108.6 . . ? C74B C75B H75C 108.6 . . ? C76B C75B H75D 108.6 . . ? C74B C75B H75D 108.6 . . ? H75C C75B H75D 107.6 . . ? C75B C76B C77B 115(4) . . ? C75B C76B H76C 108.4 . . ? C77B C76B H76C 108.4 . . ? C75B C76B H76D 108.4 . . ? C77B C76B H76D 108.4 . . ? H76C C76B H76D 107.5 . . ? C78B C77B C76B 112(4) . . ? C78B C77B H77C 109.2 . . ? C76B C77B H77C 109.2 . . ? C78B C77B H77D 109.2 . . ? C76B C77B H77D 109.2 . . ? H77C C77B H77D 107.9 . . ? C77B C78B H78D 109.5 . . ? C77B C78B H78E 109.5 . . ? H78D C78B H78E 109.5 . . ? C77B C78B H78F 109.5 . . ? H78D C78B H78F 109.5 . . ? H78E C78B H78F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O4 2.021(5) . ? Mn1 O3 2.110(5) . ? Mn1 O1 2.160(4) . ? Mn1 N4 2.179(6) . ? Mn1 N3 2.220(6) . ? Mn1 Mn2 3.1957(14) . ? Mn2 O2 2.023(5) . ? Mn2 O1 2.105(5) . ? Mn2 O3 2.152(5) . ? Mn2 N2 2.168(6) . ? Mn2 N1 2.239(6) . ? O1 C1 1.323(8) . ? O2 C20 1.303(8) . ? O3 C37 1.342(8) . ? O4 C56 1.284(8) . ? N1 C7 1.240(9) . ? N1 C8A 1.476(19) . ? N1 C8B 1.49(3) . ? N2 C14 1.273(9) . ? N2 C13A 1.512(14) . ? N2 C13B 1.55(2) . ? N3 C43 1.263(9) . ? N3 C44B 1.47(3) . ? N3 C44A 1.494(17) . ? N4 C50 1.262(10) . ? N4 C49A 1.507(14) . ? N4 C49B 1.56(2) . ? C1 C2 1.430(9) . ? C1 C6 1.432(9) . ? C2 C3 1.377(10) . ? C2 C21 1.539(10) . ? C3 C4 1.395(10) . ? C3 H3 0.9500 . ? C4 C5 1.394(10) . ? C4 C25 1.510(10) . ? C5 C6 1.393(10) . ? C5 H5 0.9500 . ? C6 C7 1.466(9) . ? C7 H7 0.9500 . ? C8A C9A 1.41(3) . ? C8A C13A 1.46(2) . ? C8A H8A 1.0000 . ? C9A C10A 1.47(3) . ? C9A H9A1 0.9900 . ? C9A H9A2 0.9900 . ? C10A C11A 1.53(2) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C11A C12 1.509(15) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C8B C13B 1.26(3) . ? C8B C9B 1.60(4) . ? C8B H8B 1.0000 . ? C9B C10B 1.55(4) . ? C9B H9B1 0.9900 . ? C9B H9B2 0.9900 . ? C10B C11B 1.52(3) . ? C10B H10C 0.9900 . ? C10B H10D 0.9900 . ? C11B C12 1.55(2) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12 C13A 1.449(14) . ? C12 C13B 1.53(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13A H13A 1.0000 . ? C13B H13B 1.0000 . ? C14 C15 1.445(10) . ? C14 H14 0.9500 . ? C15 C16 1.408(10) . ? C15 C20 1.434(10) . ? C16 C17 1.371(10) . ? C16 H16 0.9500 . ? C17 C18 1.406(10) . ? C17 C29 1.526(10) . ? C18 C19 1.371(10) . ? C18 H18 0.9500 . ? C19 C20 1.444(10) . ? C19 C33 1.535(9) . ? C21 C22 1.529(10) . ? C21 C24 1.529(10) . ? C21 C23 1.530(10) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.527(11) . ? C25 C27 1.537(12) . ? C25 C28 1.551(12) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C31 1.522(11) . ? C29 C30 1.529(11) . ? C29 C32 1.544(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C36 1.525(10) . ? C33 C34 1.548(10) . ? C33 C35 1.550(10) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.407(10) . ? C37 C42 1.431(10) . ? C38 C39 1.391(10) . ? C38 C57 1.542(11) . ? C39 C40 1.395(11) . ? C39 H39 0.9500 . ? C40 C41 1.362(11) . ? C40 C61 1.543(11) . ? C41 C42 1.409(10) . ? C41 H41 0.9500 . ? C42 C43 1.452(10) . ? C43 H43 0.9500 . ? C44A C49A 1.44(2) . ? C44A C45 1.519(16) . ? C44A H44A 1.0000 . ? C44B C45 1.47(2) . ? C44B C49B 1.57(3) . ? C44B H44B 1.0000 . ? C45 C46B 1.44(3) . ? C45 C46A 1.531(18) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46A C47A 1.44(2) . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? C47A C48A 1.51(3) . ? C47A H47A 0.9900 . ? C47A H47B 0.9900 . ? C48A C49A 1.45(3) . ? C48A H48A 0.9900 . ? C48A H48B 0.9900 . ? C49A H49A 1.0000 . ? C46B C47B 1.60(3) . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C47B C48B 1.56(5) . ? C47B H47C 0.9900 . ? C47B H47D 0.9900 . ? C48B C49B 1.62(5) . ? C48B H48C 0.9900 . ? C48B H48D 0.9900 . ? C49B H49B 1.0000 . ? C50 C51 1.455(10) . ? C50 H50 0.9500 . ? C51 C52 1.409(10) . ? C51 C56 1.431(10) . ? C52 C53 1.368(10) . ? C52 H52 0.9500 . ? C53 C54 1.401(10) . ? C53 C65 1.545(10) . ? C54 C55 1.362(10) . ? C54 H54 0.9500 . ? C55 C56 1.465(10) . ? C55 C69 1.528(10) . ? C57 C58 1.523(11) . ? C57 C60 1.527(10) . ? C57 C59 1.530(10) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C63A 1.32(2) . ? C61 C62B 1.48(3) . ? C61 C64B 1.53(2) . ? C61 C62A 1.54(2) . ? C61 C63B 1.68(2) . ? C61 C64A 1.71(2) . ? C62A H62A 0.9800 . ? C62A H62B 0.9800 . ? C62A H62C 0.9800 . ? C63A H63A 0.9800 . ? C63A H63B 0.9800 . ? C63A H63C 0.9800 . ? C64A H64A 0.9800 . ? C64A H64B 0.9800 . ? C64A H64C 0.9800 . ? C62B H62D 0.9800 . ? C62B H62E 0.9800 . ? C62B H62F 0.9800 . ? C63B H63D 0.9800 . ? C63B H63E 0.9800 . ? C63B H63F 0.9800 . ? C64B H64D 0.9800 . ? C64B H64E 0.9800 . ? C64B H64F 0.9800 . ? C65 C67 1.517(13) . ? C65 C66 1.524(12) . ? C65 C68 1.551(13) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C71 1.536(11) . ? C69 C70 1.537(11) . ? C69 C72 1.554(10) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73A C74A 1.52(3) . ? C73A H73A 0.9800 . ? C73A H73B 0.9800 . ? C73A H73C 0.9800 . ? C74A C75A 1.54(3) . ? C74A H74A 0.9900 . ? C74A H74B 0.9900 . ? C75A C76A 1.40(3) . ? C75A H75A 0.9900 . ? C75A H75B 0.9900 . ? C76A C77A 1.59(3) . ? C76A H76A 0.9900 . ? C76A H76B 0.9900 . ? C77A C78A 1.48(3) . ? C77A H77A 0.9900 . ? C77A H77B 0.9900 . ? C78A H78A 0.9800 . ? C78A H78B 0.9800 . ? C78A H78C 0.9800 . ? C73B C74B 1.31(6) . ? C73B H73D 0.9800 . ? C73B H73E 0.9800 . ? C73B H73F 0.9800 . ? C74B C75B 1.53(6) . ? C74B H74C 0.9900 . ? C74B H74D 0.9900 . ? C75B C76B 1.47(5) . ? C75B H75C 0.9900 . ? C75B H75D 0.9900 . ? C76B C77B 1.55(6) . ? C76B H76C 0.9900 . ? C76B H76D 0.9900 . ? C77B C78B 1.54(6) . ? C77B H77C 0.9900 . ? C77B H77D 0.9900 . ? C78B H78D 0.9800 . ? C78B H78E 0.9800 . ? C78B H78F 0.9800 . ? 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 Mn2 O1 C1 C2 -134.2(5) . . . . ? Mn1 O1 C1 C2 97.5(7) . . . . ? Mn2 O1 C1 C6 44.2(8) . . . . ? Mn1 O1 C1 C6 -84.1(7) . . . . ? O1 C1 C2 C3 -174.0(6) . . . . ? C6 C1 C2 C3 7.6(10) . . . . ? O1 C1 C2 C21 5.0(10) . . . . ? C6 C1 C2 C21 -173.4(6) . . . . ? C1 C2 C3 C4 -1.5(11) . . . . ? C21 C2 C3 C4 179.5(7) . . . . ? C2 C3 C4 C5 -2.6(12) . . . . ? C2 C3 C4 C25 -179.8(7) . . . . ? C3 C4 C5 C6 0.2(11) . . . . ? C25 C4 C5 C6 177.3(7) . . . . ? C4 C5 C6 C1 6.3(11) . . . . ? C4 C5 C6 C7 -171.1(7) . . . . ? O1 C1 C6 C5 171.5(6) . . . . ? C2 C1 C6 C5 -10.1(10) . . . . ? O1 C1 C6 C7 -11.4(10) . . . . ? C2 C1 C6 C7 167.0(6) . . . . ? C8A N1 C7 C6 179.1(9) . . . . ? C8B N1 C7 C6 -162.7(11) . . . . ? Mn2 N1 C7 C6 -0.9(10) . . . . ? C5 C6 C7 N1 166.8(7) . . . . ? C1 C6 C7 N1 -10.5(11) . . . . ? C7 N1 C8A C9A -15.0(17) . . . . ? Mn2 N1 C8A C9A 165.0(12) . . . . ? C7 N1 C8A C13A 165.5(10) . . . . ? Mn2 N1 C8A C13A -14.6(14) . . . . ? C13A C8A C9A C10A -21(2) . . . . ? N1 C8A C9A C10A 159.8(13) . . . . ? C8A C9A C10A C11A 30(2) . . . . ? C9A C10A C11A C12 -40.7(18) . . . . ? C7 N1 C8B C13B 146(2) . . . . ? Mn2 N1 C8B C13B -18(3) . . . . ? C7 N1 C8B C9B -37(2) . . . . ? Mn2 N1 C8B C9B 158.8(14) . . . . ? C13B C8B C9B C10B 27(3) . . . . ? N1 C8B C9B C10B -150(2) . . . . ? C8B C9B C10B C11B -42(3) . . . . ? C9B C10B C11B C12 62(2) . . . . ? C10A C11A C12 C13A 42.4(15) . . . . ? C10B C11B C12 C13B -57.4(19) . . . . ? C11A C12 C13A C8A -33.6(17) . . . . ? C11A C12 C13A N2 -172.5(10) . . . . ? C9A C8A C13A C12 22(2) . . . . ? N1 C8A C13A C12 -158.0(11) . . . . ? C9A C8A C13A N2 164.3(12) . . . . ? N1 C8A C13A N2 -16.1(17) . . . . ? C14 N2 C13A C12 -5.9(17) . . . . ? Mn2 N2 C13A C12 -177.5(9) . . . . ? C14 N2 C13A C8A -148.0(11) . . . . ? Mn2 N2 C13A C8A 40.4(13) . . . . ? N1 C8B C13B C12 149.5(17) . . . . ? C9B C8B C13B C12 -27(3) . . . . ? N1 C8B C13B N2 13(3) . . . . ? C9B C8B C13B N2 -164.2(17) . . . . ? C11B C12 C13B C8B 41(3) . . . . ? C11B C12 C13B N2 177.6(13) . . . . ? C14 N2 C13B C8B -161.1(17) . . . . ? Mn2 N2 C13B C8B 0(2) . . . . ? C14 N2 C13B C12 56.7(17) . . . . ? Mn2 N2 C13B C12 -142.5(10) . . . . ? C13A N2 C14 C15 -174.5(10) . . . . ? C13B N2 C14 C15 154.7(11) . . . . ? Mn2 N2 C14 C15 -4.2(12) . . . . ? N2 C14 C15 C16 179.9(8) . . . . ? N2 C14 C15 C20 -5.3(13) . . . . ? C20 C15 C16 C17 1.6(11) . . . . ? C14 C15 C16 C17 176.5(7) . . . . ? C15 C16 C17 C18 2.4(11) . . . . ? C15 C16 C17 C29 -175.5(7) . . . . ? C16 C17 C18 C19 -3.4(11) . . . . ? C29 C17 C18 C19 174.5(7) . . . . ? C17 C18 C19 C20 0.3(12) . . . . ? C17 C18 C19 C33 -176.3(7) . . . . ? Mn2 O2 C20 C15 18.5(10) . . . . ? Mn2 O2 C20 C19 -163.4(5) . . . . ? C16 C15 C20 O2 173.5(6) . . . . ? C14 C15 C20 O2 -1.1(11) . . . . ? C16 C15 C20 C19 -4.6(10) . . . . ? C14 C15 C20 C19 -179.2(7) . . . . ? C18 C19 C20 O2 -174.5(6) . . . . ? C33 C19 C20 O2 2.1(10) . . . . ? C18 C19 C20 C15 3.7(10) . . . . ? C33 C19 C20 C15 -179.7(6) . . . . ? C3 C2 C21 C22 -123.3(7) . . . . ? C1 C2 C21 C22 57.8(9) . . . . ? C3 C2 C21 C24 -5.9(9) . . . . ? C1 C2 C21 C24 175.2(6) . . . . ? C3 C2 C21 C23 113.8(8) . . . . ? C1 C2 C21 C23 -65.1(9) . . . . ? C5 C4 C25 C26 144.3(8) . . . . ? C3 C4 C25 C26 -38.7(11) . . . . ? C5 C4 C25 C27 22.1(11) . . . . ? C3 C4 C25 C27 -160.8(8) . . . . ? C5 C4 C25 C28 -96.9(9) . . . . ? C3 C4 C25 C28 80.2(9) . . . . ? C16 C17 C29 C31 -125.0(8) . . . . ? C18 C17 C29 C31 57.2(10) . . . . ? C16 C17 C29 C30 -3.3(11) . . . . ? C18 C17 C29 C30 178.9(7) . . . . ? C16 C17 C29 C32 115.8(8) . . . . ? C18 C17 C29 C32 -62.0(9) . . . . ? C18 C19 C33 C36 109.5(8) . . . . ? C20 C19 C33 C36 -67.1(8) . . . . ? C18 C19 C33 C34 -10.2(10) . . . . ? C20 C19 C33 C34 173.3(7) . . . . ? C18 C19 C33 C35 -128.7(7) . . . . ? C20 C19 C33 C35 54.7(9) . . . . ? Mn1 O3 C37 C38 -143.0(5) . . . . ? Mn2 O3 C37 C38 91.5(7) . . . . ? Mn1 O3 C37 C42 39.3(8) . . . . ? Mn2 O3 C37 C42 -86.3(7) . . . . ? O3 C37 C38 C39 -166.9(6) . . . . ? C42 C37 C38 C39 10.9(10) . . . . ? O3 C37 C38 C57 16.4(10) . . . . ? C42 C37 C38 C57 -165.8(6) . . . . ? C37 C38 C39 C40 -3.7(12) . . . . ? C57 C38 C39 C40 173.0(7) . . . . ? C38 C39 C40 C41 -4.5(12) . . . . ? C38 C39 C40 C61 175.2(8) . . . . ? C39 C40 C41 C42 5.5(12) . . . . ? C61 C40 C41 C42 -174.3(8) . . . . ? C40 C41 C42 C37 1.7(11) . . . . ? C40 C41 C42 C43 -179.4(7) . . . . ? O3 C37 C42 C41 167.7(6) . . . . ? C38 C37 C42 C41 -10.1(10) . . . . ? O3 C37 C42 C43 -11.1(10) . . . . ? C38 C37 C42 C43 171.1(6) . . . . ? C44B N3 C43 C42 166.7(12) . . . . ? C44A N3 C43 C42 -170.2(9) . . . . ? Mn1 N3 C43 C42 -4.4(10) . . . . ? C41 C42 C43 N3 174.8(7) . . . . ? C37 C42 C43 N3 -6.4(12) . . . . ? C43 N3 C44A C49A 178.9(10) . . . . ? Mn1 N3 C44A C49A 11.4(13) . . . . ? C43 N3 C44A C45 -40.0(14) . . . . ? Mn1 N3 C44A C45 152.6(8) . . . . ? C43 N3 C44B C45 5(2) . . . . ? Mn1 N3 C44B C45 177.6(12) . . . . ? C43 N3 C44B C49B 127.7(14) . . . . ? Mn1 N3 C44B C49B -60.1(16) . . . . ? N3 C44B C45 C46B 177.8(14) . . . . ? C49B C44B C45 C46B 59(2) . . . . ? C49A C44A C45 C46A -39.0(16) . . . . ? N3 C44A C45 C46A -178.2(10) . . . . ? C44A C45 C46A C47A 37.2(16) . . . . ? C45 C46A C47A C48A -42.3(19) . . . . ? C46A C47A C48A C49A 49(3) . . . . ? N3 C44A C49A C48A -172.6(14) . . . . ? C45 C44A C49A C48A 47.6(19) . . . . ? N3 C44A C49A N4 -42.3(15) . . . . ? C45 C44A C49A N4 177.9(10) . . . . ? C47A C48A C49A C44A -52(3) . . . . ? C47A C48A C49A N4 -175.9(16) . . . . ? Mn1 N4 C49A C44A 54.5(12) . . . . ? Mn1 N4 C49A C48A -178.6(16) . . . . ? C44B C45 C46B C47B -56(2) . . . . ? C45 C46B C47B C48B 57(3) . . . . ? C46B C47B C48B C49B -55(3) . . . . ? C50 N4 C49B C44B 175.5(13) . . . . ? Mn1 N4 C49B C44B -27.6(18) . . . . ? C50 N4 C49B C48B 56(2) . . . . ? Mn1 N4 C49B C48B -146.9(15) . . . . ? C45 C44B C49B N4 -176.6(14) . . . . ? N3 C44B C49B N4 54.8(19) . . . . ? C45 C44B C49B C48B -60(3) . . . . ? N3 C44B C49B C48B 171(2) . . . . ? C47B C48B C49B N4 171.1(17) . . . . ? C47B C48B C49B C44B 56(3) . . . . ? C49B N4 C50 C51 152.0(12) . . . . ? Mn1 N4 C50 C51 -2.2(13) . . . . ? N4 C50 C51 C52 177.3(8) . . . . ? N4 C50 C51 C56 -8.4(13) . . . . ? C56 C51 C52 C53 -1.0(11) . . . . ? C50 C51 C52 C53 173.3(7) . . . . ? C51 C52 C53 C54 2.6(11) . . . . ? C51 C52 C53 C65 -176.4(7) . . . . ? C52 C53 C54 C55 -1.5(12) . . . . ? C65 C53 C54 C55 177.5(7) . . . . ? C53 C54 C55 C56 -1.2(11) . . . . ? C53 C54 C55 C69 -178.9(7) . . . . ? Mn1 O4 C56 C51 16.3(10) . . . . ? Mn1 O4 C56 C55 -166.2(5) . . . . ? C52 C51 C56 O4 176.0(7) . . . . ? C50 C51 C56 O4 2.0(11) . . . . ? C52 C51 C56 C55 -1.6(10) . . . . ? C50 C51 C56 C55 -175.7(7) . . . . ? C54 C55 C56 O4 -175.1(6) . . . . ? C69 C55 C56 O4 2.7(10) . . . . ? C54 C55 C56 C51 2.6(10) . . . . ? C69 C55 C56 C51 -179.6(6) . . . . ? C39 C38 C57 C58 -127.5(8) . . . . ? C37 C38 C57 C58 49.1(9) . . . . ? C39 C38 C57 C60 -8.9(10) . . . . ? C37 C38 C57 C60 167.7(7) . . . . ? C39 C38 C57 C59 110.6(8) . . . . ? C37 C38 C57 C59 -72.9(9) . . . . ? C41 C40 C61 C63A -5.8(17) . . . . ? C39 C40 C61 C63A 174.5(13) . . . . ? C41 C40 C61 C62B -165.3(12) . . . . ? C39 C40 C61 C62B 14.9(16) . . . . ? C41 C40 C61 C64B 63.5(14) . . . . ? C39 C40 C61 C64B -116.2(12) . . . . ? C41 C40 C61 C62A -141.2(12) . . . . ? C39 C40 C61 C62A 39.1(15) . . . . ? C41 C40 C61 C63B -47.5(13) . . . . ? C39 C40 C61 C63B 132.8(11) . . . . ? C41 C40 C61 C64A 115.3(11) . . . . ? C39 C40 C61 C64A -64.4(12) . . . . ? C52 C53 C65 C67 -123.2(9) . . . . ? C54 C53 C65 C67 57.9(10) . . . . ? C52 C53 C65 C66 -1.6(12) . . . . ? C54 C53 C65 C66 179.4(8) . . . . ? C52 C53 C65 C68 117.7(9) . . . . ? C54 C53 C65 C68 -61.2(10) . . . . ? C54 C55 C69 C71 111.2(8) . . . . ? C56 C55 C69 C71 -66.5(8) . . . . ? C54 C55 C69 C70 -126.1(7) . . . . ? C56 C55 C69 C70 56.1(9) . . . . ? C54 C55 C69 C72 -6.6(10) . . . . ? C56 C55 C69 C72 175.7(7) . . . . ? C73A C74A C75A C76A 178(2) . . . . ? C74A C75A C76A C77A 175.9(19) . . . . ? C75A C76A C77A C78A -167(2) . . . . ? C73B C74B C75B C76B -176(4) . . . . ? C74B C75B C76B C77B 169(4) . . . . ? C75B C76B C77B C78B 167(4) . . . . ?