# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_1 _database_code_depnum_ccdc_archive 'CCDC 910583' #TrackingRef '910583.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H128.50 Gd Mn7 N6.50 O34' _chemical_formula_weight 2063.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.953(3) _cell_length_b 16.180(3) _cell_length_c 19.858(4) _cell_angle_alpha 97.522(2) _cell_angle_beta 91.442(2) _cell_angle_gamma 117.355(2) _cell_volume 4492.1(15) _cell_formula_units_Z 2 _cell_measurement_temperature 113.1500 _cell_measurement_reflns_used 13988 _cell_measurement_theta_min 2.5417 _cell_measurement_theta_max 27.4855 _exptl_crystal_description Prism _exptl_crystal_colour black _exptl_crystal_size_max 0.6700 _exptl_crystal_size_mid 0.2500 _exptl_crystal_size_min 0.2000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2124 _exptl_absorpt_coefficient_mu 1.758 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8309 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113.1500 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53704 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.49 _reflns_number_total 20399 _reflns_number_gt 19071 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SIMU and DELU restraints have been used for atom groups of O30 O31 O32 N2, C51 C52 N5, MN3 O30, MN3 O31, and C63 C64 N7, which restrain the anisotropic displacement parameters of adjacent atoms to be similar, and enforces that the main directions of movement of covalently bonded atoms are the same. SADI restraints have been used for atom pairs of C61 C62 and C63 C64, C61 N6 and C63 N7, C62 N6 and C64 N7, which restrain the distances between the pairs to be equal within a certain standard deviation. The details about these restraints have been added in the _refine_special_details section of the cif file. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.2238P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20399 _refine_ls_number_parameters 1047 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0906 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.004082(9) 0.220568(9) 0.219388(6) 0.01782(4) Uani 1 1 d . . . Mn1 Mn 0.04293(3) 0.02650(3) 0.216162(19) 0.01766(8) Uani 1 1 d . . . Mn2 Mn 0.29854(3) 0.11451(3) 0.204433(19) 0.01620(8) Uani 1 1 d . . . Mn3 Mn 0.42685(3) 0.19048(3) 0.35108(2) 0.02078(9) Uani 1 1 d U . . Mn4 Mn 0.39295(3) 0.32232(3) 0.19686(2) 0.01707(8) Uani 1 1 d . . . Mn5 Mn 0.24193(3) 0.25586(3) 0.283658(19) 0.01481(8) Uani 1 1 d . . . Mn6 Mn 0.40787(3) 0.49312(3) 0.31366(2) 0.01794(8) Uani 1 1 d . . . Mn7 Mn 0.15840(3) 0.38740(3) 0.34787(2) 0.01931(9) Uani 1 1 d . B . O1 O -0.13048(15) 0.18556(17) 0.14843(11) 0.0321(5) Uani 1 1 d . . . O2 O -0.1009(2) 0.2141(3) 0.04373(14) 0.0762(12) Uani 1 1 d . . . O3 O -0.11316(14) 0.10373(14) 0.27010(10) 0.0260(4) Uani 1 1 d . . . O4 O -0.09701(15) -0.02711(15) 0.25276(11) 0.0292(5) Uani 1 1 d . . . O5 O 0.01208(13) 0.08983(13) 0.15424(9) 0.0211(4) Uani 1 1 d . . . O6 O 0.17075(13) 0.03057(13) 0.17510(9) 0.0204(4) Uani 1 1 d . . . O7 O 0.06409(15) -0.04120(14) 0.28210(10) 0.0246(4) Uani 1 1 d . . . O8 O 0.0810(2) 0.05678(16) 0.37825(11) 0.0389(6) Uani 1 1 d . . . O9 O 0.32375(15) 0.00942(14) 0.21048(10) 0.0253(4) Uani 1 1 d . . . O10 O 0.39838(16) 0.04538(15) 0.31501(10) 0.0281(4) Uani 1 1 d . . . O11 O 0.33676(14) 0.11686(13) 0.10144(9) 0.0220(4) Uani 1 1 d . . . O12 O 0.40413(14) 0.27310(13) 0.10382(9) 0.0218(4) Uani 1 1 d . . . O13 O 0.42766(13) 0.20991(13) 0.23707(9) 0.0190(4) Uani 1 1 d . . . O14 O 0.49828(14) 0.34182(14) 0.39490(10) 0.0254(4) Uani 1 1 d . . . O15 O 0.52619(14) 0.41275(14) 0.19861(11) 0.0272(4) Uani 1 1 d . . . O16 O 0.54251(16) 0.54200(15) 0.26440(13) 0.0360(5) Uani 1 1 d . . . O17 O 0.46289(15) 0.48207(14) 0.39416(10) 0.0269(4) Uani 1 1 d . . . O18 O 0.28055(14) 0.49216(13) 0.35983(11) 0.0243(4) Uani 1 1 d . . . O19 O 0.35707(17) 0.51925(15) 0.23197(10) 0.0295(5) Uani 1 1 d . . . O20 O 0.34377(16) 0.40754(14) 0.14693(10) 0.0270(4) Uani 1 1 d . . . O21 O 0.21988(14) 0.30839(14) 0.36861(9) 0.0224(4) Uani 1 1 d . B . O22 O 0.03552(13) 0.28309(13) 0.33742(9) 0.0216(4) Uani 1 1 d . B . O23 O 0.10293(15) 0.46652(14) 0.32527(12) 0.0296(5) Uani 1 1 d . . . O24 O 0.00226(15) 0.37111(15) 0.23499(11) 0.0289(4) Uani 1 1 d . . . O25 O 0.16828(13) 0.32470(13) 0.24735(9) 0.0206(4) Uani 1 1 d . . . O26 O 0.09865(13) 0.14755(13) 0.27351(9) 0.0193(4) Uani 1 1 d . . . O27 O 0.27024(12) 0.21758(12) 0.19756(9) 0.0162(3) Uani 1 1 d . . . O28 O 0.28612(13) 0.16508(13) 0.31813(10) 0.0216(4) Uani 1 1 d . . . O29 O 0.36940(13) 0.36526(12) 0.28217(9) 0.0181(4) Uani 1 1 d . . . O30 O 0.3577(3) 0.1484(2) 0.45128(15) 0.0662(9) Uani 1 1 d U . . O31 O 0.4942(3) 0.1661(2) 0.45076(15) 0.0641(9) Uani 1 1 d U . . O32 O 0.4198(3) 0.1229(2) 0.53732(16) 0.0687(9) Uani 1 1 d U . . O33 O 0.06424(17) 0.27793(17) 0.11463(11) 0.0300(5) Uani 1 1 d . . . H33D H 0.0186 0.2634 0.0856 0.045 Uiso 1 1 calc R . . O34 O 0.19039(17) 0.21745(19) 0.06848(11) 0.0300(5) Uani 1 1 d . . . N1 N -0.01872(17) -0.08949(17) 0.13587(12) 0.0246(5) Uani 1 1 d . . . N2 N 0.42421(14) 0.14735(13) 0.47351(9) 0.0092(3) Uiso 1 1 d U . . N3 N 0.58611(17) 0.24511(17) 0.32799(12) 0.0247(5) Uani 1 1 d . . . N4 N 0.46536(17) 0.63614(16) 0.36046(12) 0.0233(5) Uani 1 1 d . . . N5 N 0.13542(19) 0.37710(19) 0.46058(13) 0.0291(5) Uani 1 1 d U . . N6 N 0.2164(4) -0.2664(4) 0.4943(3) 0.0967(18) Uani 1 1 d D . . C1 C -0.1526(3) 0.1984(3) 0.09036(17) 0.0414(9) Uani 1 1 d . . . C2 C -0.2496(3) 0.1957(3) 0.07845(18) 0.0448(9) Uani 1 1 d . . . C3 C -0.2340(4) 0.2960(4) 0.1009(3) 0.0664(14) Uani 1 1 d . . . H3A H -0.2943 0.2977 0.0941 0.100 Uiso 1 1 calc R . . H3B H -0.1878 0.3384 0.0736 0.100 Uiso 1 1 calc R . . H3C H -0.2101 0.3162 0.1493 0.100 Uiso 1 1 calc R . . C4 C -0.3218(3) 0.1302(4) 0.1217(2) 0.0574(12) Uani 1 1 d . . . H4A H -0.3829 0.1296 0.1132 0.086 Uiso 1 1 calc R . . H4B H -0.2990 0.1529 0.1701 0.086 Uiso 1 1 calc R . . H4C H -0.3297 0.0662 0.1093 0.086 Uiso 1 1 calc R . . C5 C -0.2850(3) 0.1652(3) 0.00230(19) 0.0523(11) Uani 1 1 d . . . H5A H -0.3468 0.1638 -0.0049 0.078 Uiso 1 1 calc R . . H5B H -0.2915 0.1023 -0.0130 0.078 Uiso 1 1 calc R . . H5C H -0.2395 0.2102 -0.0239 0.078 Uiso 1 1 calc R . . C6 C -0.1407(2) 0.0180(2) 0.27301(14) 0.0230(6) Uani 1 1 d . . . C7 C -0.2361(2) -0.0380(2) 0.30138(15) 0.0263(6) Uani 1 1 d . . . C8 C -0.2685(3) 0.0268(3) 0.3409(3) 0.0648(14) Uani 1 1 d . . . H8A H -0.3294 -0.0110 0.3581 0.097 Uiso 1 1 calc R . . H8B H -0.2759 0.0669 0.3108 0.097 Uiso 1 1 calc R . . H8C H -0.2213 0.0663 0.3793 0.097 Uiso 1 1 calc R . . C9 C -0.3064(3) -0.0984(3) 0.23960(19) 0.0501(10) Uani 1 1 d . . . H9A H -0.3689 -0.1360 0.2548 0.075 Uiso 1 1 calc R . . H9B H -0.2845 -0.1406 0.2153 0.075 Uiso 1 1 calc R . . H9C H -0.3110 -0.0575 0.2090 0.075 Uiso 1 1 calc R . . C10 C -0.2269(3) -0.1027(3) 0.3475(2) 0.0467(9) Uani 1 1 d . . . H10A H -0.2878 -0.1386 0.3654 0.070 Uiso 1 1 calc R . . H10B H -0.1784 -0.0645 0.3856 0.070 Uiso 1 1 calc R . . H10C H -0.2085 -0.1464 0.3212 0.070 Uiso 1 1 calc R . . C11 C -0.0358(2) 0.0361(2) 0.09006(14) 0.0296(6) Uani 1 1 d . . . H11A H 0.0101 0.0475 0.0554 0.036 Uiso 1 1 calc R . . H11B H -0.0832 0.0552 0.0753 0.036 Uiso 1 1 calc R . . C12 C -0.0850(2) -0.0681(2) 0.09668(16) 0.0314(7) Uani 1 1 d . . . H12A H -0.1428 -0.0830 0.1206 0.038 Uiso 1 1 calc R . . H12B H -0.1041 -0.1071 0.0508 0.038 Uiso 1 1 calc R . . C13 C -0.0711(2) -0.1816(2) 0.15934(18) 0.0361(7) Uani 1 1 d . . . H13A H -0.0979 -0.2319 0.1197 0.054 Uiso 1 1 calc R . . H13B H -0.1225 -0.1814 0.1853 0.054 Uiso 1 1 calc R . . H13C H -0.0278 -0.1923 0.1885 0.054 Uiso 1 1 calc R . . C14 C 0.0570(2) -0.0905(2) 0.09347(15) 0.0299(7) Uani 1 1 d . . . H14A H 0.0691 -0.0473 0.0598 0.036 Uiso 1 1 calc R . . H14B H 0.0357 -0.1549 0.0682 0.036 Uiso 1 1 calc R . . C15 C 0.1466(2) -0.0604(2) 0.13818(15) 0.0266(6) Uani 1 1 d . . . H15A H 0.1365 -0.1057 0.1700 0.032 Uiso 1 1 calc R . . H15B H 0.1980 -0.0575 0.1101 0.032 Uiso 1 1 calc R . . C16 C 0.0731(2) -0.0186(2) 0.34788(14) 0.0248(6) Uani 1 1 d . . . C17 C 0.0748(2) -0.0940(2) 0.38665(16) 0.0305(6) Uani 1 1 d . . . C18 C -0.0226(3) -0.1809(3) 0.3730(2) 0.0532(11) Uani 1 1 d . . . H18A H -0.0228 -0.2299 0.3973 0.080 Uiso 1 1 calc R . . H18B H -0.0364 -0.2047 0.3239 0.080 Uiso 1 1 calc R . . H18C H -0.0710 -0.1638 0.3889 0.080 Uiso 1 1 calc R . . C19 C 0.1498(3) -0.1200(3) 0.3600(2) 0.0521(10) Uani 1 1 d . . . H19A H 0.1514 -0.1683 0.3843 0.078 Uiso 1 1 calc R . . H19B H 0.2120 -0.0639 0.3675 0.078 Uiso 1 1 calc R . . H19C H 0.1341 -0.1446 0.3111 0.078 Uiso 1 1 calc R . . C20 C 0.0992(4) -0.0564(3) 0.46323(19) 0.0572(12) Uani 1 1 d . . . H20A H 0.1000 -0.1053 0.4872 0.086 Uiso 1 1 calc R . . H20B H 0.0514 -0.0391 0.4804 0.086 Uiso 1 1 calc R . . H20C H 0.1617 -0.0008 0.4710 0.086 Uiso 1 1 calc R . . C21 C 0.3650(2) -0.0070(2) 0.25916(15) 0.0248(6) Uani 1 1 d . . . C22 C 0.3747(3) -0.0974(2) 0.24290(17) 0.0362(8) Uani 1 1 d . . . C23 C 0.2834(3) -0.1780(3) 0.2075(3) 0.0550(11) Uani 1 1 d . . . H23A H 0.2331 -0.1918 0.2382 0.082 Uiso 1 1 calc R . . H23B H 0.2923 -0.2340 0.1953 0.082 Uiso 1 1 calc R . . H23C H 0.2656 -0.1606 0.1661 0.082 Uiso 1 1 calc R . . C24 C 0.4517(3) -0.0779(3) 0.1948(3) 0.0589(12) Uani 1 1 d . . . H24A H 0.4599 -0.1343 0.1833 0.088 Uiso 1 1 calc R . . H24B H 0.5114 -0.0255 0.2171 0.088 Uiso 1 1 calc R . . H24C H 0.4335 -0.0614 0.1531 0.088 Uiso 1 1 calc R . . C25 C 0.4009(6) -0.1225(4) 0.3085(2) 0.104(3) Uani 1 1 d . . . H25A H 0.3500 -0.1352 0.3385 0.156 Uiso 1 1 calc R . . H25B H 0.4600 -0.0698 0.3314 0.156 Uiso 1 1 calc R . . H25C H 0.4097 -0.1787 0.2978 0.156 Uiso 1 1 calc R . . C26 C 0.37256(18) 0.18831(19) 0.07362(13) 0.0189(5) Uani 1 1 d . . . C27 C 0.3839(2) 0.1758(2) -0.00272(14) 0.0278(6) Uani 1 1 d . . . C28 C 0.3000(4) 0.0824(3) -0.03546(19) 0.0659(14) Uani 1 1 d . . . H28A H 0.3050 0.0717 -0.0846 0.099 Uiso 1 1 calc R . . H28B H 0.2407 0.0848 -0.0279 0.099 Uiso 1 1 calc R . . H28C H 0.3007 0.0308 -0.0149 0.099 Uiso 1 1 calc R . . C29 C 0.3819(3) 0.2539(3) -0.03590(17) 0.0421(8) Uani 1 1 d . . . H29A H 0.3891 0.2433 -0.0847 0.063 Uiso 1 1 calc R . . H29B H 0.4340 0.3146 -0.0144 0.063 Uiso 1 1 calc R . . H29C H 0.3213 0.2544 -0.0302 0.063 Uiso 1 1 calc R . . C30 C 0.4766(4) 0.1731(5) -0.0093(2) 0.0702(16) Uani 1 1 d . . . H30A H 0.4867 0.1647 -0.0577 0.105 Uiso 1 1 calc R . . H30B H 0.4748 0.1204 0.0111 0.105 Uiso 1 1 calc R . . H30C H 0.5287 0.2323 0.0143 0.105 Uiso 1 1 calc R . . C31 C 0.50871(19) 0.2056(2) 0.21060(14) 0.0231(6) Uani 1 1 d . . . H31A H 0.5168 0.2245 0.1648 0.028 Uiso 1 1 calc R . . H31B H 0.5002 0.1405 0.2066 0.028 Uiso 1 1 calc R . . C32 C 0.5950(2) 0.2724(2) 0.25966(15) 0.0264(6) Uani 1 1 d . . . H32B H 0.6523 0.2723 0.2417 0.032 Uiso 1 1 calc R . . H32C H 0.6029 0.3372 0.2630 0.032 Uiso 1 1 calc R . . C33 C 0.6213(2) 0.1753(2) 0.33163(17) 0.0348(7) Uani 1 1 d . . . H33B H 0.6876 0.2025 0.3215 0.052 Uiso 1 1 calc R . . H33C H 0.5829 0.1186 0.2982 0.052 Uiso 1 1 calc R . . H33A H 0.6166 0.1586 0.3776 0.052 Uiso 1 1 calc R . . C34 C 0.6406(2) 0.3272(2) 0.38182(16) 0.0303(7) Uani 1 1 d . . . H34A H 0.7068 0.3614 0.3705 0.036 Uiso 1 1 calc R . . H34B H 0.6417 0.3051 0.4258 0.036 Uiso 1 1 calc R . . C35 C 0.5975(2) 0.3940(2) 0.38906(17) 0.0310(7) Uani 1 1 d . . . H35A H 0.6285 0.4424 0.4301 0.037 Uiso 1 1 calc R . . H35B H 0.6078 0.4263 0.3487 0.037 Uiso 1 1 calc R . . C36 C 0.57217(19) 0.49960(19) 0.22390(14) 0.0217(5) Uani 1 1 d . . . C37 C 0.6700(2) 0.5547(2) 0.19851(16) 0.0266(6) Uani 1 1 d . . . C38 C 0.7046(2) 0.4894(3) 0.1607(2) 0.0420(8) Uani 1 1 d . . . H38A H 0.7125 0.4509 0.1921 0.063 Uiso 1 1 calc R . . H38B H 0.7654 0.5271 0.1434 0.063 Uiso 1 1 calc R . . H38C H 0.6579 0.4481 0.1224 0.063 Uiso 1 1 calc R . . C39 C 0.7415(2) 0.6183(3) 0.2591(2) 0.0447(9) Uani 1 1 d . . . H39A H 0.7492 0.5794 0.2901 0.067 Uiso 1 1 calc R . . H39B H 0.7184 0.6594 0.2834 0.067 Uiso 1 1 calc R . . H39C H 0.8027 0.6570 0.2426 0.067 Uiso 1 1 calc R . . C40 C 0.6575(3) 0.6148(3) 0.1494(2) 0.0489(10) Uani 1 1 d . . . H40A H 0.6354 0.6568 0.1737 0.073 Uiso 1 1 calc R . . H40B H 0.6107 0.5734 0.1112 0.073 Uiso 1 1 calc R . . H40C H 0.7183 0.6525 0.1321 0.073 Uiso 1 1 calc R . . C41 C 0.5196(3) 0.5659(2) 0.44014(18) 0.0406(9) Uani 1 1 d . . . H41A H 0.5766 0.5637 0.4587 0.049 Uiso 1 1 calc R . . H41B H 0.4834 0.5713 0.4787 0.049 Uiso 1 1 calc R . . C42 C 0.5492(2) 0.6500(2) 0.40486(19) 0.0378(8) Uani 1 1 d . . . H42A H 0.5714 0.7081 0.4389 0.045 Uiso 1 1 calc R . . H42B H 0.6017 0.6565 0.3769 0.045 Uiso 1 1 calc R . . C43 C 0.4976(3) 0.7044(2) 0.31269(18) 0.0385(8) Uani 1 1 d . . . H43A H 0.5229 0.7684 0.3382 0.058 Uiso 1 1 calc R . . H43B H 0.4440 0.6917 0.2804 0.058 Uiso 1 1 calc R . . H43C H 0.5473 0.6986 0.2877 0.058 Uiso 1 1 calc R . . C44 C 0.3942(2) 0.6491(2) 0.40177(17) 0.0306(7) Uani 1 1 d . . . H44A H 0.4079 0.7159 0.4074 0.037 Uiso 1 1 calc R . . H44B H 0.3989 0.6331 0.4477 0.037 Uiso 1 1 calc R . . C45 C 0.2957(2) 0.5874(2) 0.36764(18) 0.0322(7) Uani 1 1 d . . . H45A H 0.2486 0.5948 0.3960 0.039 Uiso 1 1 calc R . . H45B H 0.2892 0.6048 0.3225 0.039 Uiso 1 1 calc R . . C46 C 0.3396(2) 0.4810(2) 0.16969(14) 0.0219(5) Uani 1 1 d . . . C47 C 0.3080(2) 0.5299(2) 0.12063(15) 0.0300(6) Uani 1 1 d . . . C48 C 0.2859(4) 0.4760(3) 0.04800(19) 0.0629(14) Uani 1 1 d . . . H48A H 0.2348 0.4117 0.0470 0.094 Uiso 1 1 calc R . . H48B H 0.3427 0.4736 0.0327 0.094 Uiso 1 1 calc R . . H48C H 0.2658 0.5081 0.0176 0.094 Uiso 1 1 calc R . . C49 C 0.2186(3) 0.5329(3) 0.1445(2) 0.0442(9) Uani 1 1 d . . . H49A H 0.1673 0.4684 0.1420 0.066 Uiso 1 1 calc R . . H49B H 0.1995 0.5666 0.1150 0.066 Uiso 1 1 calc R . . H49C H 0.2319 0.5656 0.1917 0.066 Uiso 1 1 calc R . . C50 C 0.3875(3) 0.6308(3) 0.1243(2) 0.0544(11) Uani 1 1 d . . . H50A H 0.4003 0.6639 0.1714 0.082 Uiso 1 1 calc R . . H50B H 0.3681 0.6639 0.0944 0.082 Uiso 1 1 calc R . . H50C H 0.4450 0.6294 0.1095 0.082 Uiso 1 1 calc R . . C51 C 0.2382(3) 0.3028(3) 0.43582(16) 0.0483(10) Uani 1 1 d U . . H51A H 0.3063 0.3208 0.4445 0.058 Uiso 1 1 calc R A 1 H51B H 0.2012 0.2366 0.4430 0.058 Uiso 1 1 calc R A 1 C52 C 0.2155(7) 0.3621(8) 0.4844(3) 0.0378(18) Uani 0.656(18) 1 d PU B 1 H52A H 0.2725 0.4243 0.4963 0.045 Uiso 0.656(18) 1 calc PR B 1 H52B H 0.2002 0.3338 0.5266 0.045 Uiso 0.656(18) 1 calc PR B 1 C52' C 0.1730(10) 0.3124(12) 0.4821(5) 0.031(3) Uani 0.344(18) 1 d P B 2 H52C H 0.2059 0.3381 0.5287 0.037 Uiso 0.344(18) 1 calc PR B 2 H52D H 0.1191 0.2494 0.4832 0.037 Uiso 0.344(18) 1 calc PR B 2 C53 C 0.1527(4) 0.4659(3) 0.5017(2) 0.0621(13) Uani 1 1 d . B . H53A H 0.1416 0.4566 0.5491 0.093 Uiso 1 1 calc R . . H53B H 0.1097 0.4875 0.4837 0.093 Uiso 1 1 calc R . . H53C H 0.2185 0.5133 0.4999 0.093 Uiso 1 1 calc R . . C54 C 0.0364(3) 0.3060(4) 0.45780(19) 0.0699(16) Uani 1 1 d . B . H54A H 0.0343 0.2537 0.4797 0.084 Uiso 1 1 calc R . . H54B H 0.0028 0.3344 0.4857 0.084 Uiso 1 1 calc R . . C55 C -0.0135(3) 0.2683(5) 0.39436(19) 0.085(2) Uani 1 1 d . . . H55A H -0.0508 0.1993 0.3928 0.102 Uiso 1 1 calc R B . H55B H -0.0595 0.2930 0.3905 0.102 Uiso 1 1 calc R . . C56 C 0.0353(2) 0.4432(2) 0.27860(16) 0.0272(6) Uani 1 1 d . . . C57 C -0.0075(3) 0.5112(3) 0.2791(2) 0.0425(9) Uani 1 1 d . . . C58 C -0.1080(3) 0.4581(4) 0.3006(2) 0.0589(12) Uani 1 1 d . . . H58A H -0.1043 0.4452 0.3471 0.088 Uiso 1 1 calc R . . H58B H -0.1434 0.3985 0.2693 0.088 Uiso 1 1 calc R . . H58C H -0.1404 0.4968 0.2991 0.088 Uiso 1 1 calc R . . C59 C -0.0152(3) 0.5309(3) 0.2067(3) 0.0619(12) Uani 1 1 d . . . H59A H 0.0485 0.5643 0.1921 0.093 Uiso 1 1 calc R . . H59B H -0.0474 0.5698 0.2059 0.093 Uiso 1 1 calc R . . H59C H -0.0516 0.4711 0.1758 0.093 Uiso 1 1 calc R . . C60 C 0.0494(4) 0.6009(4) 0.3292(4) 0.100(3) Uani 1 1 d . . . H60A H 0.1133 0.6347 0.3151 0.149 Uiso 1 1 calc R . . H60B H 0.0535 0.5853 0.3748 0.149 Uiso 1 1 calc R . . H60C H 0.0182 0.6410 0.3303 0.149 Uiso 1 1 calc R . . C61 C 0.3520(5) -0.0987(4) 0.4919(3) 0.0678(14) Uani 1 1 d D . . C62 C 0.2760(5) -0.1919(4) 0.4930(2) 0.0711(16) Uani 1 1 d D . . H33E H 0.105(3) 0.264(3) 0.105(2) 0.058(14) Uiso 1 1 d . . . H34D H 0.237(4) 0.265(4) 0.069(2) 0.058(15) Uiso 1 1 d . . . H34C H 0.199(3) 0.194(3) 0.101(2) 0.052(13) Uiso 1 1 d . . . H61A H 0.416(5) -0.090(5) 0.485(4) 0.13(3) Uiso 1 1 d . . . H61B H 0.362(5) -0.056(5) 0.532(4) 0.12(2) Uiso 1 1 d . . . H61C H 0.336(4) -0.072(4) 0.453(3) 0.10(2) Uiso 1 1 d . . . C64 C 0.0241(16) 0.3917(16) -0.0426(10) 0.158(4) Uani 0.50 1 d PDU . . C63 C -0.0113(17) 0.4458(15) -0.0018(10) 0.159(4) Uani 0.50 1 d PDU . . N7 N 0.0822(13) 0.3799(13) -0.0716(8) 0.159(4) Uani 0.50 1 d PDU . . 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 Gd1 0.01521(7) 0.02027(7) 0.01821(7) 0.00103(5) 0.00094(5) 0.00904(5) Mn1 0.0179(2) 0.01554(18) 0.01751(18) -0.00031(14) 0.00143(15) 0.00683(16) Mn2 0.01564(19) 0.01449(18) 0.01856(18) 0.00014(14) 0.00079(14) 0.00778(15) Mn3 0.0208(2) 0.0240(2) 0.01992(19) -0.00008(16) -0.00095(15) 0.01356(17) Mn4 0.01478(19) 0.01533(18) 0.01919(18) -0.00001(14) 0.00219(14) 0.00609(15) Mn5 0.01390(18) 0.01360(18) 0.01643(17) -0.00038(14) 0.00059(14) 0.00676(15) Mn6 0.0194(2) 0.01376(18) 0.02020(19) 0.00007(15) 0.00011(15) 0.00810(16) Mn7 0.01656(19) 0.01766(19) 0.02298(19) -0.00147(15) 0.00136(15) 0.00862(16) O1 0.0262(11) 0.0485(14) 0.0268(10) 0.0000(9) -0.0039(9) 0.0237(10) O2 0.0553(19) 0.173(4) 0.0360(15) 0.0311(19) 0.0120(13) 0.079(2) O3 0.0216(10) 0.0241(10) 0.0289(10) 0.0018(8) 0.0057(8) 0.0083(8) O4 0.0241(11) 0.0249(10) 0.0369(11) 0.0030(9) 0.0097(9) 0.0103(9) O5 0.0210(10) 0.0233(10) 0.0178(9) -0.0008(7) -0.0009(7) 0.0105(8) O6 0.0190(9) 0.0150(9) 0.0236(9) -0.0040(7) 0.0021(7) 0.0066(7) O7 0.0311(11) 0.0222(10) 0.0236(9) 0.0047(8) 0.0046(8) 0.0146(9) O8 0.0674(17) 0.0266(11) 0.0218(10) 0.0037(9) 0.0068(10) 0.0212(12) O9 0.0306(11) 0.0211(10) 0.0274(10) 0.0011(8) -0.0010(8) 0.0157(9) O10 0.0364(12) 0.0260(10) 0.0262(10) 0.0021(8) 0.0018(9) 0.0186(9) O11 0.0245(10) 0.0207(9) 0.0210(9) 0.0015(7) 0.0039(8) 0.0109(8) O12 0.0218(10) 0.0197(9) 0.0215(9) 0.0016(7) 0.0040(7) 0.0081(8) O13 0.0147(9) 0.0230(9) 0.0204(9) -0.0006(7) 0.0016(7) 0.0107(8) O14 0.0229(10) 0.0230(10) 0.0305(10) -0.0001(8) -0.0004(8) 0.0123(8) O15 0.0178(10) 0.0206(10) 0.0359(11) -0.0031(8) 0.0055(8) 0.0045(8) O16 0.0300(12) 0.0206(10) 0.0504(14) -0.0017(10) 0.0161(10) 0.0073(9) O17 0.0339(12) 0.0218(10) 0.0251(10) -0.0044(8) -0.0092(8) 0.0158(9) O18 0.0192(10) 0.0170(9) 0.0349(11) -0.0026(8) -0.0003(8) 0.0087(8) O19 0.0456(13) 0.0248(10) 0.0255(10) 0.0039(8) -0.0001(9) 0.0229(10) O20 0.0377(12) 0.0233(10) 0.0244(10) 0.0035(8) 0.0017(9) 0.0181(9) O21 0.0265(10) 0.0253(10) 0.0181(9) -0.0007(7) 0.0004(7) 0.0156(8) O22 0.0188(9) 0.0201(9) 0.0214(9) 0.0008(7) 0.0036(7) 0.0058(8) O23 0.0243(11) 0.0233(10) 0.0436(12) -0.0001(9) -0.0016(9) 0.0146(9) O24 0.0323(12) 0.0279(11) 0.0313(11) 0.0011(9) -0.0004(9) 0.0194(9) O25 0.0182(9) 0.0210(9) 0.0228(9) 0.0038(7) 0.0042(7) 0.0091(8) O26 0.0219(10) 0.0169(9) 0.0183(8) -0.0008(7) 0.0003(7) 0.0094(8) O27 0.0152(9) 0.0154(8) 0.0174(8) 0.0003(7) 0.0007(7) 0.0074(7) O28 0.0193(9) 0.0234(10) 0.0230(9) 0.0043(8) 0.0007(7) 0.0108(8) O29 0.0174(9) 0.0152(8) 0.0202(9) -0.0001(7) 0.0010(7) 0.0070(7) O30 0.079(2) 0.065(2) 0.0418(14) 0.0116(13) 0.0232(14) 0.0219(17) O31 0.091(2) 0.0620(19) 0.0442(15) 0.0087(14) -0.0183(15) 0.0405(18) O32 0.089(3) 0.063(2) 0.0545(18) 0.0171(16) 0.0078(17) 0.0341(19) O33 0.0320(12) 0.0434(13) 0.0280(11) 0.0133(9) 0.0105(9) 0.0265(11) O34 0.0264(12) 0.0427(14) 0.0248(11) 0.0036(10) 0.0005(9) 0.0200(11) N1 0.0188(12) 0.0207(12) 0.0265(12) -0.0038(9) 0.0017(9) 0.0047(9) N3 0.0232(12) 0.0278(12) 0.0262(12) -0.0008(10) -0.0026(9) 0.0163(10) N4 0.0218(12) 0.0172(11) 0.0300(12) 0.0005(9) 0.0015(10) 0.0092(9) N5 0.0283(13) 0.0345(14) 0.0239(12) -0.0051(10) 0.0008(10) 0.0168(11) N6 0.117(5) 0.082(4) 0.092(4) -0.018(3) -0.041(3) 0.057(3) C1 0.0352(19) 0.073(3) 0.0280(16) 0.0027(16) 0.0013(14) 0.0374(19) C2 0.040(2) 0.076(3) 0.0323(17) -0.0054(17) -0.0048(15) 0.044(2) C3 0.063(3) 0.081(3) 0.064(3) -0.021(2) -0.015(2) 0.051(3) C4 0.039(2) 0.102(4) 0.040(2) -0.005(2) 0.0038(17) 0.045(2) C5 0.054(2) 0.082(3) 0.0362(19) -0.0068(19) -0.0109(17) 0.049(2) C6 0.0192(13) 0.0251(14) 0.0205(12) 0.0005(11) 0.0029(10) 0.0074(11) C7 0.0199(14) 0.0275(15) 0.0290(14) 0.0044(12) 0.0073(11) 0.0088(12) C8 0.047(2) 0.040(2) 0.108(4) 0.010(2) 0.051(3) 0.0187(19) C9 0.0241(17) 0.064(3) 0.0398(19) 0.0129(18) 0.0019(14) 0.0008(17) C10 0.0335(19) 0.062(3) 0.049(2) 0.0311(19) 0.0138(16) 0.0200(18) C11 0.0332(17) 0.0337(16) 0.0189(13) -0.0053(12) -0.0058(12) 0.0159(14) C12 0.0252(15) 0.0342(17) 0.0266(14) -0.0078(12) -0.0055(12) 0.0106(13) C13 0.0324(17) 0.0206(15) 0.0414(18) -0.0020(13) 0.0061(14) 0.0023(13) C14 0.0282(16) 0.0264(15) 0.0268(14) -0.0085(12) 0.0046(12) 0.0090(12) C15 0.0256(15) 0.0177(13) 0.0319(15) -0.0047(11) 0.0036(12) 0.0085(11) C16 0.0279(15) 0.0225(14) 0.0232(13) 0.0062(11) 0.0031(11) 0.0103(12) C17 0.0356(17) 0.0287(15) 0.0281(15) 0.0101(12) 0.0029(12) 0.0143(14) C18 0.046(2) 0.039(2) 0.067(3) 0.031(2) -0.0014(19) 0.0077(17) C19 0.057(3) 0.063(3) 0.059(2) 0.027(2) 0.011(2) 0.042(2) C20 0.094(4) 0.048(2) 0.0327(19) 0.0138(17) -0.002(2) 0.034(2) C21 0.0278(15) 0.0247(14) 0.0282(14) 0.0058(11) 0.0056(11) 0.0171(12) C22 0.058(2) 0.0337(17) 0.0338(16) 0.0029(13) 0.0039(15) 0.0358(17) C23 0.061(3) 0.0261(18) 0.086(3) 0.0085(19) 0.021(2) 0.0272(18) C24 0.051(2) 0.046(2) 0.086(3) -0.008(2) 0.019(2) 0.032(2) C25 0.230(8) 0.103(4) 0.050(3) 0.001(3) -0.020(4) 0.141(6) C26 0.0147(12) 0.0251(14) 0.0188(12) 0.0003(10) 0.0012(9) 0.0118(11) C27 0.0354(17) 0.0363(16) 0.0186(13) 0.0062(12) 0.0050(11) 0.0220(14) C28 0.098(4) 0.050(2) 0.0249(18) -0.0019(17) -0.009(2) 0.016(2) C29 0.060(2) 0.052(2) 0.0290(16) 0.0187(15) 0.0166(16) 0.035(2) C30 0.073(3) 0.150(5) 0.038(2) 0.036(3) 0.030(2) 0.088(4) C31 0.0179(13) 0.0290(14) 0.0243(13) -0.0007(11) 0.0021(10) 0.0137(12) C32 0.0175(13) 0.0331(16) 0.0281(14) 0.0014(12) 0.0011(11) 0.0123(12) C33 0.0350(18) 0.0408(18) 0.0378(17) -0.0019(14) -0.0043(14) 0.0280(15) C34 0.0237(15) 0.0349(16) 0.0303(15) -0.0065(13) -0.0076(12) 0.0155(13) C35 0.0265(16) 0.0271(15) 0.0352(16) -0.0035(13) -0.0017(12) 0.0114(13) C36 0.0200(13) 0.0191(13) 0.0261(13) 0.0038(10) 0.0012(10) 0.0093(11) C37 0.0192(14) 0.0210(14) 0.0375(16) 0.0050(12) 0.0054(12) 0.0074(11) C38 0.0280(17) 0.0366(18) 0.059(2) 0.0022(16) 0.0184(16) 0.0137(15) C39 0.0226(17) 0.046(2) 0.051(2) -0.0043(17) -0.0008(15) 0.0072(15) C40 0.037(2) 0.054(2) 0.065(3) 0.039(2) 0.0160(18) 0.0202(18) C41 0.051(2) 0.0302(17) 0.0408(18) -0.0128(14) -0.0209(16) 0.0252(16) C42 0.0278(16) 0.0256(16) 0.053(2) -0.0120(14) -0.0117(15) 0.0122(13) C43 0.051(2) 0.0166(14) 0.0442(19) 0.0054(13) 0.0139(16) 0.0120(14) C44 0.0267(16) 0.0212(14) 0.0397(17) -0.0045(12) 0.0034(13) 0.0101(12) C45 0.0250(15) 0.0189(14) 0.0506(19) -0.0058(13) 0.0014(13) 0.0116(12) C46 0.0204(13) 0.0225(13) 0.0250(13) 0.0092(11) 0.0062(10) 0.0103(11) C47 0.0388(18) 0.0326(16) 0.0269(14) 0.0101(12) 0.0033(13) 0.0224(14) C48 0.117(4) 0.075(3) 0.0275(18) 0.0109(19) 0.000(2) 0.070(3) C49 0.042(2) 0.055(2) 0.051(2) 0.0226(18) 0.0032(16) 0.0317(18) C50 0.046(2) 0.048(2) 0.071(3) 0.038(2) 0.008(2) 0.0152(19) C51 0.066(3) 0.088(3) 0.0184(14) 0.0079(16) 0.0049(15) 0.059(2) C52 0.044(4) 0.054(4) 0.021(2) -0.004(2) -0.002(2) 0.032(3) C52' 0.025(6) 0.038(8) 0.022(4) 0.004(4) -0.003(4) 0.009(6) C53 0.082(3) 0.049(2) 0.039(2) -0.0167(18) 0.016(2) 0.022(2) C54 0.046(2) 0.082(3) 0.0228(17) 0.0004(19) 0.0076(16) -0.018(2) C55 0.0236(19) 0.142(5) 0.0252(18) -0.007(2) 0.0081(15) -0.009(2) C56 0.0223(14) 0.0232(14) 0.0399(16) 0.0054(12) 0.0044(12) 0.0137(12) C57 0.041(2) 0.0354(18) 0.059(2) -0.0060(16) -0.0091(17) 0.0293(16) C58 0.055(3) 0.091(3) 0.055(2) 0.003(2) 0.006(2) 0.057(3) C59 0.063(3) 0.058(3) 0.089(3) 0.031(3) 0.012(2) 0.043(2) C60 0.099(4) 0.057(3) 0.151(6) -0.049(3) -0.067(4) 0.064(3) C61 0.102(5) 0.075(4) 0.043(2) 0.004(2) -0.003(3) 0.057(3) C62 0.112(5) 0.079(4) 0.045(2) -0.012(2) -0.026(3) 0.070(4) C64 0.211(10) 0.178(9) 0.127(8) 0.051(7) 0.068(7) 0.117(8) C63 0.211(10) 0.179(9) 0.127(8) 0.051(7) 0.068(7) 0.116(8) N7 0.211(10) 0.178(9) 0.128(8) 0.050(7) 0.068(7) 0.117(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O3 2.330(2) . ? Gd1 O1 2.331(2) . ? Gd1 O22 2.3712(19) . ? Gd1 O25 2.3736(19) . ? Gd1 O5 2.3884(19) . ? Gd1 O24 2.428(2) . ? Gd1 O33 2.428(2) . ? Gd1 O26 2.5915(19) . ? Gd1 Mn7 3.4103(6) . ? Gd1 Mn1 3.4620(7) . ? Mn1 O5 1.8888(19) . ? Mn1 O26 1.9205(18) . ? Mn1 O7 1.929(2) . ? Mn1 N1 2.115(2) . ? Mn1 O4 2.175(2) . ? Mn1 O6 2.1912(19) . ? Mn2 O6 1.8784(19) . ? Mn2 O9 1.936(2) . ? Mn2 O27 1.9370(18) . ? Mn2 O13 1.9479(19) . ? Mn2 O11 2.1491(19) . ? Mn2 O28 2.3439(19) . ? Mn2 Mn4 3.0144(8) . ? Mn2 Mn5 3.0902(7) . ? Mn3 O28 2.1552(19) . ? Mn3 O10 2.189(2) . ? Mn3 O14 2.209(2) . ? Mn3 O13 2.3257(19) . ? Mn3 O30 2.327(3) . ? Mn3 N3 2.355(3) . ? Mn3 O31 2.391(3) . ? Mn4 O29 1.8594(18) . ? Mn4 O27 1.9139(18) . ? Mn4 O15 1.945(2) . ? Mn4 O12 1.9600(19) . ? Mn4 O20 2.194(2) . ? Mn4 O13 2.3528(19) . ? Mn4 Mn5 2.8714(7) . ? Mn5 O27 1.8787(18) . ? Mn5 O21 1.9030(19) . ? Mn5 O29 1.9945(19) . ? Mn5 O28 2.0769(19) . ? Mn5 O25 2.1239(19) . ? Mn5 O26 2.1306(19) . ? Mn5 Mn7 3.1484(7) . ? Mn6 O17 1.873(2) . ? Mn6 O29 1.8769(18) . ? Mn6 O19 1.974(2) . ? Mn6 N4 2.122(2) . ? Mn6 O16 2.223(2) . ? Mn6 O18 2.244(2) . ? Mn7 O18 1.887(2) . ? Mn7 O22 1.8925(19) . ? Mn7 O23 1.948(2) . ? Mn7 O21 2.009(2) . ? Mn7 O25 2.1613(19) . ? Mn7 N5 2.292(3) . ? O1 C1 1.268(4) . ? O2 C1 1.229(4) . ? O3 C6 1.258(4) . ? O4 C6 1.259(3) . ? O5 C11 1.419(3) . ? O6 C15 1.427(3) . ? O7 C16 1.295(3) . ? O8 C16 1.237(4) . ? O9 C21 1.278(3) . ? O10 C21 1.241(4) . ? O11 C26 1.243(3) . ? O12 C26 1.277(3) . ? O13 C31 1.436(3) . ? O14 C35 1.428(4) . ? O15 C36 1.271(3) . ? O16 C36 1.231(3) . ? O17 C41 1.414(4) . ? O18 C45 1.433(3) . ? O19 C46 1.270(3) . ? O20 C46 1.247(3) . ? O21 C51 1.383(4) . ? O22 C55 1.375(4) . ? O23 C56 1.284(4) . ? O24 C56 1.239(4) . ? O30 N2 1.147(4) . ? O31 N2 1.137(4) . ? O32 N2 1.370(4) . ? O33 H33D 0.8400 . ? O33 H33E 0.80(5) . ? O34 H34D 0.79(5) . ? O34 H34C 0.83(5) . ? N1 C13 1.481(4) . ? N1 C12 1.487(4) . ? N1 C14 1.495(4) . ? N3 C32 1.471(4) . ? N3 C34 1.478(4) . ? N3 C33 1.483(4) . ? N4 C43 1.470(4) . ? N4 C44 1.492(4) . ? N4 C42 1.493(4) . ? N5 C53 1.458(4) . ? N5 C54 1.460(5) . ? N5 C52 1.483(7) . ? N5 C52' 1.522(12) . ? N6 C62 1.146(8) . ? C1 C2 1.538(5) . ? C2 C3 1.526(6) . ? C2 C4 1.534(6) . ? C2 C5 1.535(5) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.537(4) . ? C7 C8 1.511(5) . ? C7 C9 1.526(5) . ? C7 C10 1.531(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.524(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.501(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.536(4) . ? C17 C19 1.524(5) . ? C17 C18 1.528(5) . ? C17 C20 1.531(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.534(4) . ? C22 C23 1.510(6) . ? C22 C24 1.517(5) . ? C22 C25 1.518(5) . ? 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 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.529(4) . ? C27 C30 1.509(5) . ? C27 C29 1.512(4) . ? C27 C28 1.529(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.517(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32B 0.9900 . ? C32 H32C 0.9900 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C33 H33A 0.9800 . ? C34 C35 1.518(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.538(4) . ? C37 C39 1.527(4) . ? C37 C38 1.528(4) . ? C37 C40 1.533(5) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.497(5) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.502(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.541(4) . ? C47 C48 1.526(5) . ? C47 C50 1.530(5) . ? C47 C49 1.533(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.442(6) . ? C51 C52' 1.453(11) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C52' H52C 0.9900 . ? C52' H52D 0.9900 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.376(5) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.538(4) . ? C57 C60 1.513(6) . ? C57 C59 1.526(6) . ? C57 C58 1.533(6) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.440(9) . ? C61 H61A 0.98(8) . ? C61 H61B 0.94(7) . ? C61 H61C 1.01(6) . ? C64 N7 1.177(15) . ? C64 C63 1.425(16) . ? C63 C63 1.61(4) 2_565 ? 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 O3 Gd1 O1 79.08(8) . . ? O3 Gd1 O22 75.76(7) . . ? O1 Gd1 O22 126.90(7) . . ? O3 Gd1 O25 135.23(7) . . ? O1 Gd1 O25 145.14(8) . . ? O22 Gd1 O25 69.60(6) . . ? O3 Gd1 O5 83.35(7) . . ? O1 Gd1 O5 88.53(7) . . ? O22 Gd1 O5 132.84(7) . . ? O25 Gd1 O5 99.94(6) . . ? O3 Gd1 O24 115.09(7) . . ? O1 Gd1 O24 78.50(8) . . ? O22 Gd1 O24 71.40(7) . . ? O25 Gd1 O24 79.76(7) . . ? O5 Gd1 O24 154.42(7) . . ? O3 Gd1 O33 147.50(8) . . ? O1 Gd1 O33 75.17(8) . . ? O22 Gd1 O33 136.19(7) . . ? O25 Gd1 O33 74.12(7) . . ? O5 Gd1 O33 76.56(7) . . ? O24 Gd1 O33 78.82(7) . . ? O3 Gd1 O26 78.31(7) . . ? O1 Gd1 O26 143.92(7) . . ? O22 Gd1 O26 73.26(6) . . ? O25 Gd1 O26 65.32(6) . . ? O5 Gd1 O26 61.22(6) . . ? O24 Gd1 O26 136.95(6) . . ? O33 Gd1 O26 112.48(7) . . ? O3 Gd1 Mn7 107.17(5) . . ? O1 Gd1 Mn7 141.16(6) . . ? O22 Gd1 Mn7 32.29(5) . . ? O25 Gd1 Mn7 38.94(4) . . ? O5 Gd1 Mn7 129.92(5) . . ? O24 Gd1 Mn7 63.97(5) . . ? O33 Gd1 Mn7 105.32(6) . . ? O26 Gd1 Mn7 73.00(4) . . ? O3 Gd1 Mn1 68.69(5) . . ? O1 Gd1 Mn1 111.53(6) . . ? O22 Gd1 Mn1 101.55(5) . . ? O25 Gd1 Mn1 91.15(5) . . ? O5 Gd1 Mn1 31.35(5) . . ? O24 Gd1 Mn1 169.96(5) . . ? O33 Gd1 Mn1 102.92(5) . . ? O26 Gd1 Mn1 33.21(4) . . ? Mn7 Gd1 Mn1 106.205(15) . . ? O5 Mn1 O26 83.71(8) . . ? O5 Mn1 O7 175.19(9) . . ? O26 Mn1 O7 96.54(8) . . ? O5 Mn1 N1 83.94(9) . . ? O26 Mn1 N1 167.26(9) . . ? O7 Mn1 N1 96.04(9) . . ? O5 Mn1 O4 91.76(9) . . ? O26 Mn1 O4 96.89(8) . . ? O7 Mn1 O4 83.44(9) . . ? N1 Mn1 O4 86.59(9) . . ? O5 Mn1 O6 99.81(8) . . ? O26 Mn1 O6 99.44(7) . . ? O7 Mn1 O6 84.90(8) . . ? N1 Mn1 O6 79.63(8) . . ? O4 Mn1 O6 160.89(8) . . ? O5 Mn1 Gd1 41.14(6) . . ? O26 Mn1 Gd1 47.65(6) . . ? O7 Mn1 Gd1 136.86(6) . . ? N1 Mn1 Gd1 121.75(7) . . ? O4 Mn1 Gd1 79.25(6) . . ? O6 Mn1 Gd1 119.31(5) . . ? O6 Mn2 O9 90.30(9) . . ? O6 Mn2 O27 88.35(8) . . ? O9 Mn2 O27 178.64(8) . . ? O6 Mn2 O13 175.03(8) . . ? O9 Mn2 O13 94.37(8) . . ? O27 Mn2 O13 86.99(8) . . ? O6 Mn2 O11 92.04(8) . . ? O9 Mn2 O11 90.45(8) . . ? O27 Mn2 O11 89.53(7) . . ? O13 Mn2 O11 89.63(8) . . ? O6 Mn2 O28 100.51(7) . . ? O9 Mn2 O28 103.23(8) . . ? O27 Mn2 O28 77.09(7) . . ? O13 Mn2 O28 76.77(7) . . ? O11 Mn2 O28 161.26(7) . . ? O6 Mn2 Mn4 124.60(6) . . ? O9 Mn2 Mn4 143.06(7) . . ? O27 Mn2 Mn4 38.21(5) . . ? O13 Mn2 Mn4 51.28(6) . . ? O11 Mn2 Mn4 77.82(5) . . ? O28 Mn2 Mn4 83.59(5) . . ? O6 Mn2 Mn5 90.80(6) . . ? O9 Mn2 Mn5 144.84(6) . . ? O27 Mn2 Mn5 35.29(5) . . ? O13 Mn2 Mn5 84.41(5) . . ? O11 Mn2 Mn5 124.62(5) . . ? O28 Mn2 Mn5 42.21(5) . . ? Mn4 Mn2 Mn5 56.100(17) . . ? O28 Mn3 O10 94.16(8) . . ? O28 Mn3 O14 102.96(7) . . ? O10 Mn3 O14 162.85(8) . . ? O28 Mn3 O13 73.45(7) . . ? O10 Mn3 O13 87.02(7) . . ? O14 Mn3 O13 96.82(7) . . ? O28 Mn3 O30 82.12(11) . . ? O10 Mn3 O30 91.20(10) . . ? O14 Mn3 O30 92.10(10) . . ? O13 Mn3 O30 155.30(11) . . ? O28 Mn3 N3 148.08(8) . . ? O10 Mn3 N3 89.92(8) . . ? O14 Mn3 N3 75.05(8) . . ? O13 Mn3 N3 75.17(7) . . ? O30 Mn3 N3 129.49(11) . . ? O28 Mn3 O31 133.50(11) . . ? O10 Mn3 O31 82.20(9) . . ? O14 Mn3 O31 86.65(9) . . ? O13 Mn3 O31 151.43(10) . . ? O30 Mn3 O31 51.82(13) . . ? N3 Mn3 O31 78.42(11) . . ? O29 Mn4 O27 84.00(8) . . ? O29 Mn4 O15 99.02(8) . . ? O27 Mn4 O15 169.63(8) . . ? O29 Mn4 O12 174.10(8) . . ? O27 Mn4 O12 91.56(8) . . ? O15 Mn4 O12 86.03(8) . . ? O29 Mn4 O20 91.83(8) . . ? O27 Mn4 O20 96.24(8) . . ? O15 Mn4 O20 93.58(9) . . ? O12 Mn4 O20 84.77(8) . . ? O29 Mn4 O13 93.86(7) . . ? O27 Mn4 O13 76.85(7) . . ? O15 Mn4 O13 93.00(8) . . ? O12 Mn4 O13 88.89(7) . . ? O20 Mn4 O13 170.52(7) . . ? O29 Mn4 Mn5 43.67(6) . . ? O27 Mn4 Mn5 40.33(5) . . ? O15 Mn4 Mn5 141.63(6) . . ? O12 Mn4 Mn5 131.81(6) . . ? O20 Mn4 Mn5 95.83(6) . . ? O13 Mn4 Mn5 83.15(5) . . ? O29 Mn4 Mn2 98.38(6) . . ? O27 Mn4 Mn2 38.76(5) . . ? O15 Mn4 Mn2 130.89(7) . . ? O12 Mn4 Mn2 80.38(6) . . ? O20 Mn4 Mn2 131.25(6) . . ? O13 Mn4 Mn2 40.24(5) . . ? Mn5 Mn4 Mn2 63.285(13) . . ? O27 Mn5 O21 173.69(8) . . ? O27 Mn5 O29 81.32(8) . . ? O21 Mn5 O29 93.67(8) . . ? O27 Mn5 O28 85.40(8) . . ? O21 Mn5 O28 99.17(8) . . ? O29 Mn5 O28 98.13(8) . . ? O27 Mn5 O25 95.82(7) . . ? O21 Mn5 O25 80.60(8) . . ? O29 Mn5 O25 93.71(8) . . ? O28 Mn5 O25 168.14(8) . . ? O27 Mn5 O26 95.65(7) . . ? O21 Mn5 O26 88.75(8) . . ? O29 Mn5 O26 171.16(7) . . ? O28 Mn5 O26 89.86(8) . . ? O25 Mn5 O26 78.28(7) . . ? O27 Mn5 Mn4 41.25(5) . . ? O21 Mn5 Mn4 133.65(6) . . ? O29 Mn5 Mn4 40.07(5) . . ? O28 Mn5 Mn4 92.13(6) . . ? O25 Mn5 Mn4 96.56(5) . . ? O26 Mn5 Mn4 136.37(5) . . ? O27 Mn5 Mn2 36.56(5) . . ? O21 Mn5 Mn2 148.43(6) . . ? O29 Mn5 Mn2 93.03(5) . . ? O28 Mn5 Mn2 49.31(5) . . ? O25 Mn5 Mn2 129.64(5) . . ? O26 Mn5 Mn2 89.31(5) . . ? Mn4 Mn5 Mn2 60.615(16) . . ? O27 Mn5 Mn7 138.25(6) . . ? O21 Mn5 Mn7 37.57(6) . . ? O29 Mn5 Mn7 92.18(5) . . ? O28 Mn5 Mn7 136.29(6) . . ? O25 Mn5 Mn7 43.18(5) . . ? O26 Mn5 Mn7 84.56(5) . . ? Mn4 Mn5 Mn7 120.97(2) . . ? Mn2 Mn5 Mn7 171.503(17) . . ? O17 Mn6 O29 88.82(8) . . ? O17 Mn6 O19 173.97(9) . . ? O29 Mn6 O19 97.07(8) . . ? O17 Mn6 N4 82.79(9) . . ? O29 Mn6 N4 171.29(9) . . ? O19 Mn6 N4 91.27(9) . . ? O17 Mn6 O16 92.97(10) . . ? O29 Mn6 O16 93.56(8) . . ? O19 Mn6 O16 85.46(10) . . ? N4 Mn6 O16 84.57(9) . . ? O17 Mn6 O18 95.31(9) . . ? O29 Mn6 O18 103.74(8) . . ? O19 Mn6 O18 84.52(9) . . ? N4 Mn6 O18 79.48(8) . . ? O16 Mn6 O18 160.93(8) . . ? O18 Mn7 O22 179.00(9) . . ? O18 Mn7 O23 90.49(9) . . ? O22 Mn7 O23 89.33(9) . . ? O18 Mn7 O21 87.80(9) . . ? O22 Mn7 O21 92.41(9) . . ? O23 Mn7 O21 177.60(9) . . ? O18 Mn7 O25 97.46(8) . . ? O22 Mn7 O25 83.55(8) . . ? O23 Mn7 O25 101.17(8) . . ? O21 Mn7 O25 77.40(7) . . ? O18 Mn7 N5 98.37(9) . . ? O22 Mn7 N5 80.72(9) . . ? O23 Mn7 N5 104.06(9) . . ? O21 Mn7 N5 77.87(8) . . ? O25 Mn7 N5 149.96(9) . . ? O18 Mn7 Mn5 90.40(6) . . ? O22 Mn7 Mn5 90.33(6) . . ? O23 Mn7 Mn5 143.11(7) . . ? O21 Mn7 Mn5 35.28(5) . . ? O25 Mn7 Mn5 42.26(5) . . ? N5 Mn7 Mn5 112.27(7) . . ? O18 Mn7 Gd1 138.95(7) . . ? O22 Mn7 Gd1 42.02(6) . . ? O23 Mn7 Gd1 86.52(6) . . ? O21 Mn7 Gd1 93.66(6) . . ? O25 Mn7 Gd1 43.65(5) . . ? N5 Mn7 Gd1 122.07(7) . . ? Mn5 Mn7 Gd1 69.225(17) . . ? C1 O1 Gd1 139.8(2) . . ? C6 O3 Gd1 136.89(18) . . ? C6 O4 Mn1 128.32(19) . . ? C11 O5 Mn1 116.78(18) . . ? C11 O5 Gd1 129.96(17) . . ? Mn1 O5 Gd1 107.51(8) . . ? C15 O6 Mn2 119.18(17) . . ? C15 O6 Mn1 108.37(16) . . ? Mn2 O6 Mn1 128.98(9) . . ? C16 O7 Mn1 126.40(18) . . ? C21 O9 Mn2 130.36(18) . . ? C21 O10 Mn3 132.36(19) . . ? C26 O11 Mn2 125.17(17) . . ? C26 O12 Mn4 130.46(18) . . ? C31 O13 Mn2 122.00(16) . . ? C31 O13 Mn3 108.74(15) . . ? Mn2 O13 Mn3 99.07(8) . . ? C31 O13 Mn4 114.23(16) . . ? Mn2 O13 Mn4 88.48(7) . . ? Mn3 O13 Mn4 123.03(8) . . ? C35 O14 Mn3 117.48(16) . . ? C36 O15 Mn4 131.47(19) . . ? C36 O16 Mn6 131.59(19) . . ? C41 O17 Mn6 117.41(19) . . ? C45 O18 Mn7 122.68(17) . . ? C45 O18 Mn6 106.01(17) . . ? Mn7 O18 Mn6 124.63(9) . . ? C46 O19 Mn6 132.54(18) . . ? C46 O20 Mn4 130.98(19) . . ? C51 O21 Mn5 133.6(2) . . ? C51 O21 Mn7 119.29(19) . . ? Mn5 O21 Mn7 107.16(9) . . ? C55 O22 Mn7 116.9(2) . . ? C55 O22 Gd1 137.1(2) . . ? Mn7 O22 Gd1 105.68(8) . . ? C56 O23 Mn7 125.94(19) . . ? C56 O24 Gd1 136.75(19) . . ? Mn5 O25 Mn7 94.56(8) . . ? Mn5 O25 Gd1 112.02(8) . . ? Mn7 O25 Gd1 97.42(7) . . ? Mn1 O26 Mn5 128.33(9) . . ? Mn1 O26 Gd1 99.14(7) . . ? Mn5 O26 Gd1 103.99(7) . . ? Mn5 O27 Mn4 98.42(8) . . ? Mn5 O27 Mn2 108.15(9) . . ? Mn4 O27 Mn2 103.03(8) . . ? Mn5 O28 Mn3 129.51(10) . . ? Mn5 O28 Mn2 88.48(7) . . ? Mn3 O28 Mn2 92.79(7) . . ? Mn4 O29 Mn6 122.82(10) . . ? Mn4 O29 Mn5 96.27(8) . . ? Mn6 O29 Mn5 127.73(10) . . ? N2 O30 Mn3 91.0(2) . . ? N2 O31 Mn3 88.05(19) . . ? Gd1 O33 H33D 109.5 . . ? Gd1 O33 H33E 109(3) . . ? H33D O33 H33E 119.9 . . ? H34D O34 H34C 106(4) . . ? C13 N1 C12 110.2(2) . . ? C13 N1 C14 109.9(2) . . ? C12 N1 C14 110.9(2) . . ? C13 N1 Mn1 113.78(19) . . ? C12 N1 Mn1 102.78(17) . . ? C14 N1 Mn1 109.16(17) . . ? O31 N2 O30 129.1(3) . . ? O31 N2 O32 115.4(3) . . ? O30 N2 O32 115.4(3) . . ? C32 N3 C34 111.7(2) . . ? C32 N3 C33 109.9(2) . . ? C34 N3 C33 108.6(2) . . ? C32 N3 Mn3 108.03(16) . . ? C34 N3 Mn3 104.74(17) . . ? C33 N3 Mn3 113.8(2) . . ? C43 N4 C44 109.6(2) . . ? C43 N4 C42 108.9(3) . . ? C44 N4 C42 111.3(2) . . ? C43 N4 Mn6 114.55(19) . . ? C44 N4 Mn6 109.54(17) . . ? C42 N4 Mn6 102.83(17) . . ? C53 N5 C54 111.5(3) . . ? C53 N5 C52 103.8(4) . . ? C54 N5 C52 123.0(6) . . ? C53 N5 C52' 123.9(6) . . ? C54 N5 C52' 93.5(7) . . ? C52 N5 C52' 29.8(4) . . ? C53 N5 Mn7 113.6(2) . . ? C54 N5 Mn7 103.06(19) . . ? C52 N5 Mn7 101.9(3) . . ? C52' N5 Mn7 107.8(4) . . ? O2 C1 O1 123.9(3) . . ? O2 C1 C2 118.5(3) . . ? O1 C1 C2 117.6(3) . . ? C3 C2 C4 108.8(3) . . ? C3 C2 C5 109.2(4) . . ? C4 C2 C5 111.1(4) . . ? C3 C2 C1 106.6(3) . . ? C4 C2 C1 111.1(3) . . ? C5 C2 C1 110.0(3) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O3 C6 O4 124.9(3) . . ? O3 C6 C7 118.5(2) . . ? O4 C6 C7 116.6(3) . . ? C8 C7 C9 110.9(3) . . ? C8 C7 C10 109.8(3) . . ? C9 C7 C10 109.0(3) . . ? C8 C7 C6 111.5(3) . . ? C9 C7 C6 106.0(2) . . ? C10 C7 C6 109.6(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O5 C11 C12 109.0(2) . . ? O5 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? O5 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? N1 C12 C11 109.1(2) . . ? N1 C12 H12A 109.9 . . ? C11 C12 H12A 109.9 . . ? N1 C12 H12B 109.9 . . ? C11 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 C15 110.1(2) . . ? N1 C14 H14A 109.6 . . ? C15 C14 H14A 109.6 . . ? N1 C14 H14B 109.6 . . ? C15 C14 H14B 109.6 . . ? H14A C14 H14B 108.2 . . ? O6 C15 C14 106.6(2) . . ? O6 C15 H15A 110.4 . . ? C14 C15 H15A 110.4 . . ? O6 C15 H15B 110.4 . . ? C14 C15 H15B 110.4 . . ? H15A C15 H15B 108.6 . . ? O8 C16 O7 124.5(3) . . ? O8 C16 C17 121.6(3) . . ? O7 C16 C17 114.0(2) . . ? C19 C17 C18 109.5(3) . . ? C19 C17 C20 109.3(3) . . ? C18 C17 C20 110.6(3) . . ? C19 C17 C16 108.7(3) . . ? C18 C17 C16 108.3(3) . . ? C20 C17 C16 110.5(3) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O10 C21 O9 124.9(3) . . ? O10 C21 C22 120.6(3) . . ? O9 C21 C22 114.5(3) . . ? C23 C22 C24 108.6(3) . . ? C23 C22 C25 109.8(4) . . ? C24 C22 C25 110.9(4) . . ? C23 C22 C21 110.9(3) . . ? C24 C22 C21 107.1(3) . . ? C25 C22 C21 109.6(3) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O11 C26 O12 125.5(2) . . ? O11 C26 C27 118.4(2) . . ? O12 C26 C27 116.1(2) . . ? C30 C27 C29 111.4(3) . . ? C30 C27 C28 111.3(4) . . ? C29 C27 C28 108.4(3) . . ? C30 C27 C26 106.7(3) . . ? C29 C27 C26 112.0(2) . . ? C28 C27 C26 107.0(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O13 C31 C32 107.8(2) . . ? O13 C31 H31A 110.2 . . ? C32 C31 H31A 110.2 . . ? O13 C31 H31B 110.2 . . ? C32 C31 H31B 110.2 . . ? H31A C31 H31B 108.5 . . ? N3 C32 C31 111.6(2) . . ? N3 C32 H32B 109.3 . . ? C31 C32 H32B 109.3 . . ? N3 C32 H32C 109.3 . . ? C31 C32 H32C 109.3 . . ? H32B C32 H32C 108.0 . . ? N3 C33 H33B 109.5 . . ? N3 C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N3 C33 H33A 109.5 . . ? H33B C33 H33A 109.5 . . ? H33C C33 H33A 109.5 . . ? N3 C34 C35 111.4(2) . . ? N3 C34 H34A 109.3 . . ? C35 C34 H34A 109.3 . . ? N3 C34 H34B 109.3 . . ? C35 C34 H34B 109.3 . . ? H34A C34 H34B 108.0 . . ? O14 C35 C34 109.4(3) . . ? O14 C35 H35A 109.8 . . ? C34 C35 H35A 109.8 . . ? O14 C35 H35B 109.8 . . ? C34 C35 H35B 109.8 . . ? H35A C35 H35B 108.2 . . ? O16 C36 O15 124.8(3) . . ? O16 C36 C37 119.0(2) . . ? O15 C36 C37 116.1(2) . . ? C39 C37 C38 110.0(3) . . ? C39 C37 C40 110.0(3) . . ? C38 C37 C40 109.4(3) . . ? C39 C37 C36 109.4(3) . . ? C38 C37 C36 112.1(2) . . ? C40 C37 C36 105.8(2) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O17 C41 C42 110.5(3) . . ? O17 C41 H41A 109.6 . . ? C42 C41 H41A 109.6 . . ? O17 C41 H41B 109.6 . . ? C42 C41 H41B 109.6 . . ? H41A C41 H41B 108.1 . . ? N4 C42 C41 107.9(3) . . ? N4 C42 H42A 110.1 . . ? C41 C42 H42A 110.1 . . ? N4 C42 H42B 110.1 . . ? C41 C42 H42B 110.1 . . ? H42A C42 H42B 108.4 . . ? N4 C43 H43A 109.5 . . ? N4 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N4 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N4 C44 C45 110.6(2) . . ? N4 C44 H44A 109.5 . . ? C45 C44 H44A 109.5 . . ? N4 C44 H44B 109.5 . . ? C45 C44 H44B 109.5 . . ? H44A C44 H44B 108.1 . . ? O18 C45 C44 107.1(2) . . ? O18 C45 H45A 110.3 . . ? C44 C45 H45A 110.3 . . ? O18 C45 H45B 110.3 . . ? C44 C45 H45B 110.3 . . ? H45A C45 H45B 108.6 . . ? O20 C46 O19 125.1(3) . . ? O20 C46 C47 119.4(3) . . ? O19 C46 C47 115.5(2) . . ? C48 C47 C50 111.1(3) . . ? C48 C47 C49 109.2(3) . . ? C50 C47 C49 109.1(3) . . ? C48 C47 C46 110.7(3) . . ? C50 C47 C46 108.1(3) . . ? C49 C47 C46 108.6(3) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? O21 C51 C52 113.6(4) . . ? O21 C51 C52' 115.1(5) . . ? C52 C51 C52' 30.9(4) . . ? O21 C51 H51A 108.8 . . ? C52 C51 H51A 108.8 . . ? C52' C51 H51A 129.9 . . ? O21 C51 H51B 108.8 . . ? C52 C51 H51B 108.8 . . ? C52' C51 H51B 79.9 . . ? H51A C51 H51B 107.7 . . ? C51 C52 N5 114.9(5) . . ? C51 C52 H52A 108.5 . . ? N5 C52 H52A 108.5 . . ? C51 C52 H52B 108.5 . . ? N5 C52 H52B 108.5 . . ? H52A C52 H52B 107.5 . . ? C51 C52' N5 111.9(8) . . ? C51 C52' H52C 109.2 . . ? N5 C52' H52C 109.2 . . ? C51 C52' H52D 109.2 . . ? N5 C52' H52D 109.2 . . ? H52C C52' H52D 107.9 . . ? N5 C53 H53A 109.5 . . ? N5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? N5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 N5 117.3(3) . . ? C55 C54 H54A 108.0 . . ? N5 C54 H54A 108.0 . . ? C55 C54 H54B 108.0 . . ? N5 C54 H54B 108.0 . . ? H54A C54 H54B 107.2 . . ? O22 C55 C54 118.9(3) . . ? O22 C55 H55A 107.6 . . ? C54 C55 H55A 107.6 . . ? O22 C55 H55B 107.6 . . ? C54 C55 H55B 107.6 . . ? H55A C55 H55B 107.0 . . ? O24 C56 O23 125.4(3) . . ? O24 C56 C57 118.8(3) . . ? O23 C56 C57 115.7(3) . . ? C60 C57 C59 112.0(4) . . ? C60 C57 C58 109.8(4) . . ? C59 C57 C58 108.5(3) . . ? C60 C57 C56 111.6(3) . . ? C59 C57 C56 109.0(3) . . ? C58 C57 C56 105.8(3) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 H61A 119(4) . . ? C62 C61 H61B 114(4) . . ? H61A C61 H61B 103(6) . . ? C62 C61 H61C 109(4) . . ? H61A C61 H61C 103(5) . . ? H61B C61 H61C 108(5) . . ? N6 C62 C61 179.1(6) . . ? N7 C64 C63 155(3) . . ? C64 C63 C63 131(2) . 2_565 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.268 _refine_diff_density_min -1.292 _refine_diff_density_rms 0.088 data_2 _database_code_depnum_ccdc_archive 'CCDC 910584' #TrackingRef '910584.cif' #===================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H128.50 Dy Mn7 N6 O34.50' _chemical_formula_weight 2057.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.132(4) _cell_length_b 16.348(4) _cell_length_c 20.119(4) _cell_angle_alpha 97.788(2) _cell_angle_beta 91.859(2) _cell_angle_gamma 116.848(2) _cell_volume 4664.0(17) _cell_formula_units_Z 2 _cell_measurement_temperature 293.1500 _cell_measurement_reflns_used 13324 _cell_measurement_theta_min 2.2912 _cell_measurement_theta_max 27.4816 _exptl_crystal_description Prism _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2119 _exptl_absorpt_coefficient_mu 1.783 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6778 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293.1500 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55303 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 27.47 _reflns_number_total 21219 _reflns_number_gt 19005 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SIMU and DELU restraints have been used for atom groups N1 C14 C15, N5 C51 C52, N1 C11 C12, N2 O30 O31 O32, the distorted tert. butyl groups and the distorted solvent molecules, which restrain the anisotropic displacement parameters of adjacent atoms to be similar, and enforces that the main directions of movement of covalently bonded atoms are the same. DFIX instructions have been used to restrain the distances between O33 and the hydrogen atoms on it as well as the distances between the C atoms of the distorted tert. butyl group to a certain target value. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+8.6328P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21219 _refine_ls_number_parameters 1139 _refine_ls_number_restraints 428 _refine_ls_R_factor_all 0.0865 _refine_ls_R_factor_gt 0.0765 _refine_ls_wR_factor_ref 0.2236 _refine_ls_wR_factor_gt 0.2144 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy -0.00871(2) 0.77597(2) 0.276502(15) 0.03791(10) Uani 1 1 d . . . Mn1 Mn -0.04134(7) 0.96972(7) 0.28593(5) 0.0376(2) Uani 1 1 d . . . Mn2 Mn -0.29634(6) 0.88096(6) 0.29983(5) 0.0333(2) Uani 1 1 d . . . Mn3 Mn -0.42234(7) 0.81070(7) 0.15266(5) 0.0422(2) Uani 1 1 d . . . Mn4 Mn -0.39174(6) 0.67339(6) 0.30150(5) 0.0352(2) Uani 1 1 d . . . Mn5 Mn -0.24290(6) 0.74252(6) 0.21589(4) 0.03101(19) Uani 1 1 d . . . Mn6 Mn -0.40796(7) 0.50573(6) 0.18476(5) 0.0377(2) Uani 1 1 d . . . Mn7 Mn -0.16152(7) 0.61366(7) 0.14842(5) 0.0406(2) Uani 1 1 d . . . O1 O 0.1209(4) 0.8042(5) 0.3461(3) 0.0631(15) Uani 1 1 d . A . O2 O 0.0775(12) 0.7343(16) 0.4372(8) 0.084(6) Uiso 0.51(3) 1 d P A 1 O2' O 0.1018(11) 0.7920(15) 0.4515(8) 0.076(6) Uiso 0.49(3) 1 d P A 2 O3 O 0.1084(4) 0.8897(4) 0.2302(3) 0.0531(12) Uani 1 1 d . . . O4 O 0.0955(4) 1.0194(4) 0.2481(3) 0.0589(14) Uani 1 1 d . . . O5 O -0.0094(3) 0.9051(3) 0.3449(2) 0.0467(11) Uani 1 1 d . . . O6 O -0.1691(3) 0.9620(3) 0.3292(2) 0.0427(10) Uani 1 1 d . . . O7 O -0.0633(4) 1.0386(3) 0.2231(3) 0.0507(12) Uani 1 1 d . . . O8 O -0.0867(6) 0.9428(4) 0.1272(3) 0.080(2) Uani 1 1 d . . . O9 O -0.3190(4) 0.9865(3) 0.2956(3) 0.0525(12) Uani 1 1 d . . . O10 O -0.3923(5) 0.9538(4) 0.1926(3) 0.0614(14) Uani 1 1 d . . . O11 O -0.3354(3) 0.8753(3) 0.4016(2) 0.0452(11) Uani 1 1 d . . . O12 O -0.4031(4) 0.7209(3) 0.3936(2) 0.0465(11) Uani 1 1 d . . . O13 O -0.4241(3) 0.7902(3) 0.2649(2) 0.0380(9) Uani 1 1 d . . . O14 O -0.4937(4) 0.6611(4) 0.1079(3) 0.0531(12) Uani 1 1 d . . . O15 O -0.5231(3) 0.5850(3) 0.2983(3) 0.0514(12) Uani 1 1 d . . . O16 O -0.5389(4) 0.4563(4) 0.2355(3) 0.0691(18) Uani 1 1 d . . . O17 O -0.4653(4) 0.5159(3) 0.1063(3) 0.0520(12) Uani 1 1 d . . . O18 O -0.2812(3) 0.5101(3) 0.1374(3) 0.0514(12) Uani 1 1 d . . . O19 O -0.3541(4) 0.4801(4) 0.2643(3) 0.0566(13) Uani 1 1 d . . . O20 O -0.3418(4) 0.5892(4) 0.3486(3) 0.0573(13) Uani 1 1 d . . . O21 O -0.2220(3) 0.6932(3) 0.1306(2) 0.0432(10) Uani 1 1 d . . . O22 O -0.0410(3) 0.7171(3) 0.1605(2) 0.0442(10) Uani 1 1 d . . . O23 O -0.1049(4) 0.5360(4) 0.1683(3) 0.0616(15) Uani 1 1 d . . . O24 O -0.0078(4) 0.6290(4) 0.2583(3) 0.0620(14) Uani 1 1 d . . . O25 O -0.1705(3) 0.6755(3) 0.2487(2) 0.0387(9) Uani 1 1 d . . . O26 O -0.0973(3) 0.8520(3) 0.2277(2) 0.0374(9) Uani 1 1 d . . . O27 O -0.2710(3) 0.7770(3) 0.3019(2) 0.0331(8) Uani 1 1 d . . . O28 O -0.2838(3) 0.8322(3) 0.1843(2) 0.0421(10) Uani 1 1 d . . . O29 O -0.3708(3) 0.6314(3) 0.2165(2) 0.0330(8) Uani 1 1 d . . . O30 O -0.3581(7) 0.8515(7) 0.0525(5) 0.110(2) Uani 1 1 d U . . O31 O -0.4795(8) 0.8412(7) 0.0516(5) 0.111(3) Uani 1 1 d U . . O32 O -0.4120(9) 0.8791(8) -0.0307(5) 0.137(4) Uani 1 1 d U . . O33 O -0.0708(4) 0.7168(5) 0.3768(3) 0.0628(15) Uani 1 1 d D . . H33A H -0.1068 0.7373 0.3936 0.075 Uiso 1 1 d RD . . H33B H -0.0210 0.7223 0.3971 0.075 Uiso 1 1 d RD . . O34 O -0.1849(5) 0.7846(6) 0.4311(3) 0.081(2) Uani 1 1 d . . . H34C H -0.2264 0.7329 0.4091 0.097 Uiso 1 1 d R . . H34D H -0.2066 0.8265 0.4389 0.097 Uiso 1 1 d R . . N1 N 0.0186(4) 1.0823(5) 0.3672(3) 0.0564(15) Uani 1 1 d U . . N2 N -0.4169(6) 0.8556(5) 0.0322(4) 0.0532(15) Uani 1 1 d U . . N3 N -0.5791(4) 0.7569(4) 0.1726(3) 0.0462(13) Uani 1 1 d . . . N4 N -0.4622(4) 0.3646(4) 0.1365(3) 0.0498(14) Uani 1 1 d . . . N5 N -0.1409(5) 0.6273(6) 0.0375(3) 0.0644(18) Uani 1 1 d U . . N6 N -0.754(3) 0.755(3) -0.017(2) 0.091(13) Uiso 0.33(6) 1 d PU B 1 C61 C -0.737(4) 0.800(4) -0.002(2) 0.087(13) Uiso 0.33(6) 1 d PU B 1 C62 C -0.665(3) 0.895(3) -0.011(2) 0.086(12) Uiso 0.33(6) 1 d PU B 1 N6' N -0.792(3) 0.734(2) 0.0071(17) 0.149(8) Uiso 0.67(6) 1 d PU B 2 C61' C -0.705(3) 0.821(3) -0.014(2) 0.145(8) Uiso 0.67(6) 1 d PU B 2 C62' C -0.625(3) 0.914(3) -0.0113(18) 0.146(8) Uiso 0.67(6) 1 d PU B 2 C1 C 0.1430(8) 0.7876(10) 0.4008(5) 0.084(3) Uani 1 1 d . . . C2 C 0.2405(8) 0.7987(9) 0.4167(5) 0.080(3) Uani 1 1 d . A . C3 C 0.2371(11) 0.7048(11) 0.3985(9) 0.142(7) Uani 1 1 d . . . H3A H 0.1956 0.6623 0.4266 0.213 Uiso 1 1 calc R A . H3B H 0.3000 0.7108 0.4062 0.213 Uiso 1 1 calc R . . H3C H 0.2133 0.6800 0.3509 0.213 Uiso 1 1 calc R . . C4 C 0.3082(9) 0.8643(12) 0.3730(7) 0.116(5) Uani 1 1 d . . . H4A H 0.2865 0.8385 0.3252 0.174 Uiso 1 1 calc R A . H4B H 0.3708 0.8705 0.3828 0.174 Uiso 1 1 calc R . . H4C H 0.3102 0.9255 0.3832 0.174 Uiso 1 1 calc R . . C5 C 0.2749(10) 0.8396(12) 0.4903(6) 0.119(5) Uani 1 1 d . . . H5A H 0.2329 0.7980 0.5186 0.178 Uiso 1 1 calc R A . H5B H 0.2761 0.9005 0.5002 0.178 Uiso 1 1 calc R . . H5C H 0.3381 0.8468 0.4997 0.178 Uiso 1 1 calc R . . C6 C 0.1367(5) 0.9733(5) 0.2277(4) 0.0484(16) Uani 1 1 d . C . C7 C 0.2286(6) 1.0262(7) 0.1975(5) 0.067(2) Uani 1 1 d DU . . C8 C 0.2612(12) 0.9622(12) 0.1595(11) 0.100(5) Uani 0.712(14) 1 d PU C 1 H8C H 0.2152 0.9230 0.1210 0.150 Uiso 0.712(14) 1 calc PR C 1 H8D H 0.2682 0.9227 0.1895 0.150 Uiso 0.712(14) 1 calc PR C 1 H8E H 0.3215 0.9991 0.1433 0.150 Uiso 0.712(14) 1 calc PR C 1 C9 C 0.3011(10) 1.0922(14) 0.2584(9) 0.097(5) Uani 0.712(14) 1 d PU C 1 H9A H 0.3617 1.1277 0.2421 0.145 Uiso 0.712(14) 1 calc PR C 1 H9B H 0.3075 1.0551 0.2907 0.145 Uiso 0.712(14) 1 calc PR C 1 H9C H 0.2795 1.1352 0.2805 0.145 Uiso 0.712(14) 1 calc PR C 1 C10 C 0.2194(12) 1.0894(13) 0.1520(9) 0.097(5) Uani 0.712(14) 1 d PU C 1 H10A H 0.1740 1.0515 0.1129 0.146 Uiso 0.712(14) 1 calc PR C 1 H10B H 0.2802 1.1267 0.1367 0.146 Uiso 0.712(14) 1 calc PR C 1 H10C H 0.1980 1.1307 0.1772 0.146 Uiso 0.712(14) 1 calc PR C 1 C8' C 0.294(2) 0.987(2) 0.211(2) 0.092(8) Uani 0.288(14) 1 d PDU C 2 H8'A H 0.2785 0.9320 0.1767 0.137 Uiso 0.288(14) 1 calc PR C 2 H8'B H 0.2889 0.9703 0.2556 0.137 Uiso 0.288(14) 1 calc PR C 2 H8'C H 0.3584 1.0342 0.2077 0.137 Uiso 0.288(14) 1 calc PR C 2 C9' C 0.273(2) 1.1297(14) 0.2247(19) 0.094(8) Uani 0.288(14) 1 d PDU C 2 H9'A H 0.2465 1.1593 0.1971 0.141 Uiso 0.288(14) 1 calc PR C 2 H9'B H 0.3403 1.1572 0.2230 0.141 Uiso 0.288(14) 1 calc PR C 2 H9'C H 0.2592 1.1393 0.2714 0.141 Uiso 0.288(14) 1 calc PR C 2 C10' C 0.195(2) 1.008(3) 0.1232(10) 0.100(9) Uani 0.288(14) 1 d PDU C 2 H10D H 0.1422 0.9459 0.1112 0.150 Uiso 0.288(14) 1 calc PR C 2 H10E H 0.2458 1.0133 0.0961 0.150 Uiso 0.288(14) 1 calc PR C 2 H10F H 0.1748 1.0546 0.1142 0.150 Uiso 0.288(14) 1 calc PR C 2 C11 C 0.0469(8) 0.9609(7) 0.4056(5) 0.085(3) Uani 1 1 d U . . H11A H 0.0105 0.9412 0.4443 0.102 Uiso 1 1 calc R . . H11B H 0.1020 0.9497 0.4107 0.102 Uiso 1 1 calc R . . C12 C 0.0774(9) 1.0558(8) 0.4076(6) 0.093(3) Uani 1 1 d U . . H12A H 0.1406 1.0829 0.3924 0.112 Uiso 1 1 calc R . . H12B H 0.0833 1.0847 0.4552 0.112 Uiso 1 1 calc R . . C13 C 0.0802(9) 1.1712(7) 0.3479(7) 0.112(5) Uani 1 1 d . . . H13A H 0.1051 1.2196 0.3881 0.169 Uiso 1 1 calc R . . H13B H 0.0450 1.1873 0.3160 0.169 Uiso 1 1 calc R . . H13C H 0.1319 1.1665 0.3265 0.169 Uiso 1 1 calc R . . C14 C -0.0560(6) 1.0863(8) 0.4057(6) 0.085(3) Uani 1 1 d U . . H14A H -0.0582 1.0562 0.4456 0.102 Uiso 1 1 calc R . . H14B H -0.0374 1.1526 0.4226 0.102 Uiso 1 1 calc R . . C15 C -0.1461(6) 1.0463(6) 0.3733(5) 0.074(3) Uani 1 1 d U . . H15A H -0.1523 1.0908 0.3472 0.088 Uiso 1 1 calc R . . H15B H -0.1910 1.0340 0.4076 0.088 Uiso 1 1 calc R . . C16 C -0.0739(6) 1.0182(6) 0.1586(4) 0.0575(19) Uani 1 1 d . D . C17 C -0.0702(8) 1.0958(7) 0.1210(5) 0.078(3) Uani 1 1 d DU . . C18 C 0.0258(14) 1.1785(12) 0.1373(11) 0.099(5) Uani 0.70(2) 1 d PU D 1 H18A H 0.0726 1.1612 0.1197 0.149 Uiso 0.70(2) 1 calc PR D 1 H18B H 0.0397 1.1980 0.1864 0.149 Uiso 0.70(2) 1 calc PR D 1 H18C H 0.0273 1.2300 0.1165 0.149 Uiso 0.70(2) 1 calc PR D 1 C19 C -0.1448(14) 1.1247(13) 0.1498(10) 0.092(5) Uani 0.70(2) 1 d PU D 1 H19A H -0.1272 1.1498 0.1980 0.139 Uiso 0.70(2) 1 calc PR D 1 H19B H -0.2064 1.0700 0.1433 0.139 Uiso 0.70(2) 1 calc PR D 1 H19C H -0.1472 1.1721 0.1259 0.139 Uiso 0.70(2) 1 calc PR D 1 C20 C -0.1023(18) 1.0600(15) 0.0453(9) 0.111(6) Uani 0.70(2) 1 d PU D 1 H20A H -0.0582 1.0412 0.0243 0.167 Uiso 0.70(2) 1 calc PR D 1 H20B H -0.1045 1.1095 0.0239 0.167 Uiso 0.70(2) 1 calc PR D 1 H20C H -0.1646 1.0064 0.0394 0.167 Uiso 0.70(2) 1 calc PR D 1 C18' C -0.033(3) 1.081(3) 0.0540(13) 0.095(8) Uani 0.30(2) 1 d PDU D 2 H18D H 0.0181 1.0654 0.0617 0.142 Uiso 0.30(2) 1 calc PR D 2 H18E H -0.0103 1.1377 0.0342 0.142 Uiso 0.30(2) 1 calc PR D 2 H18F H -0.0835 1.0295 0.0231 0.142 Uiso 0.30(2) 1 calc PR D 2 C19' C -0.005(2) 1.192(2) 0.1595(19) 0.091(7) Uiso 0.30(2) 1 d PDU D 2 H19D H 0.0601 1.2046 0.1547 0.137 Uiso 0.30(2) 1 calc PR D 2 H19E H -0.0150 1.1943 0.2073 0.137 Uiso 0.30(2) 1 calc PR D 2 H19F H -0.0169 1.2383 0.1412 0.137 Uiso 0.30(2) 1 calc PR D 2 C20' C -0.1683(14) 1.080(3) 0.112(2) 0.102(8) Uani 0.30(2) 1 d PDU D 2 H20D H -0.2031 1.0284 0.0746 0.152 Uiso 0.30(2) 1 calc PR D 2 H20E H -0.1689 1.1367 0.1008 0.152 Uiso 0.30(2) 1 calc PR D 2 H20F H -0.1976 1.0654 0.1532 0.152 Uiso 0.30(2) 1 calc PR D 2 C21 C -0.3596(5) 1.0036(5) 0.2482(4) 0.0465(15) Uani 1 1 d . . . C22 C -0.3703(8) 1.0924(6) 0.2664(5) 0.077(3) Uani 1 1 d U . . C23 C -0.2775(10) 1.1724(7) 0.2980(8) 0.110(4) Uani 1 1 d U . . H23A H -0.2574 1.1576 0.3392 0.165 Uiso 1 1 calc R . . H23B H -0.2847 1.2290 0.3091 0.165 Uiso 1 1 calc R . . H23C H -0.2306 1.1824 0.2660 0.165 Uiso 1 1 calc R . . C24 C -0.4408(10) 1.0770(9) 0.3162(7) 0.108(4) Uani 1 1 d U . . H24A H -0.4194 1.0626 0.3571 0.162 Uiso 1 1 calc R . . H24B H -0.5009 1.0250 0.2964 0.162 Uiso 1 1 calc R . . H24C H -0.4482 1.1334 0.3276 0.162 Uiso 1 1 calc R . . C25 C -0.3971(13) 1.1189(10) 0.2026(7) 0.129(5) Uani 1 1 d U . . H25A H -0.4038 1.1756 0.2142 0.194 Uiso 1 1 calc R . . H25B H -0.4565 1.0682 0.1802 0.194 Uiso 1 1 calc R . . H25C H -0.3484 1.1299 0.1721 0.194 Uiso 1 1 calc R . . C26 C -0.3752(4) 0.8032(5) 0.4256(3) 0.0390(13) Uani 1 1 d . E . C27 C -0.3965(6) 0.8103(6) 0.4985(4) 0.062(2) Uani 1 1 d DU . . C28 C -0.425(2) 0.7192(13) 0.5248(14) 0.094(7) Uani 0.43(2) 1 d PDU E 1 H28A H -0.4384 0.7268 0.5718 0.141 Uiso 0.43(2) 1 calc PR E 1 H28B H -0.3748 0.7018 0.5220 0.141 Uiso 0.43(2) 1 calc PR E 1 H28C H -0.4817 0.6702 0.4973 0.141 Uiso 0.43(2) 1 calc PR E 1 C29 C -0.3050(12) 0.8854(17) 0.5376(13) 0.083(6) Uani 0.43(2) 1 d PDU E 1 H29A H -0.3132 0.8938 0.5857 0.125 Uiso 0.43(2) 1 calc PR E 1 H29B H -0.2874 0.9441 0.5210 0.125 Uiso 0.43(2) 1 calc PR E 1 H29C H -0.2558 0.8665 0.5314 0.125 Uiso 0.43(2) 1 calc PR E 1 C30 C -0.4705(16) 0.842(2) 0.5047(12) 0.080(6) Uani 0.43(2) 1 d PDU E 1 H30A H -0.4846 0.8465 0.5516 0.120 Uiso 0.43(2) 1 calc PR E 1 H30B H -0.5272 0.7971 0.4756 0.120 Uiso 0.43(2) 1 calc PR E 1 H30C H -0.4479 0.9031 0.4908 0.120 Uiso 0.43(2) 1 calc PR E 1 C28' C -0.3736(15) 0.7460(14) 0.5350(9) 0.073(5) Uani 0.57(2) 1 d PDU E 2 H28D H -0.3880 0.7518 0.5818 0.110 Uiso 0.57(2) 1 calc PR E 2 H28E H -0.3071 0.7632 0.5343 0.110 Uiso 0.57(2) 1 calc PR E 2 H28F H -0.4110 0.6815 0.5122 0.110 Uiso 0.57(2) 1 calc PR E 2 C29' C -0.3449(17) 0.9093(10) 0.5367(10) 0.101(7) Uani 0.57(2) 1 d PDU E 2 H29D H -0.3605 0.9106 0.5834 0.151 Uiso 0.57(2) 1 calc PR E 2 H29E H -0.3636 0.9494 0.5149 0.151 Uiso 0.57(2) 1 calc PR E 2 H29F H -0.2774 0.9317 0.5364 0.151 Uiso 0.57(2) 1 calc PR E 2 C30' C -0.5016(9) 0.7763(18) 0.4950(10) 0.082(5) Uani 0.57(2) 1 d PDU E 2 H30D H -0.5202 0.7788 0.5408 0.122 Uiso 0.57(2) 1 calc PR E 2 H30E H -0.5342 0.7120 0.4709 0.122 Uiso 0.57(2) 1 calc PR E 2 H30F H -0.5181 0.8161 0.4710 0.122 Uiso 0.57(2) 1 calc PR E 2 C31 C -0.5051(5) 0.7937(5) 0.2895(4) 0.0451(15) Uani 1 1 d . . . H31A H -0.4971 0.8580 0.2943 0.054 Uiso 1 1 calc R . . H31B H -0.5142 0.7740 0.3343 0.054 Uiso 1 1 calc R . . C32 C -0.5881(5) 0.7296(6) 0.2400(4) 0.0546(18) Uani 1 1 d . . . H32B H -0.5955 0.6656 0.2361 0.065 Uiso 1 1 calc R . . H32C H -0.6450 0.7295 0.2571 0.065 Uiso 1 1 calc R . . C33 C -0.6129(7) 0.8273(7) 0.1695(5) 0.068(2) Uani 1 1 d . . . H33C H -0.6786 0.8009 0.1783 0.103 Uiso 1 1 calc R . . H33D H -0.6070 0.8450 0.1246 0.103 Uiso 1 1 calc R . . H33E H -0.5755 0.8824 0.2036 0.103 Uiso 1 1 calc R . . C34 C -0.6315(6) 0.6787(6) 0.1187(4) 0.060(2) Uani 1 1 d . . . H34A H -0.6306 0.7021 0.0757 0.072 Uiso 1 1 calc R . . H34B H -0.6974 0.6461 0.1283 0.072 Uiso 1 1 calc R . . C35 C -0.5911(6) 0.6106(6) 0.1113(5) 0.058(2) Uani 1 1 d . . . H35A H -0.6030 0.5774 0.1503 0.070 Uiso 1 1 calc R . . H35B H -0.6209 0.5640 0.0697 0.070 Uiso 1 1 calc R . . C36 C -0.5681(5) 0.4988(5) 0.2746(4) 0.0478(16) Uani 1 1 d . F . C37 C -0.6642(6) 0.4463(6) 0.2996(5) 0.067(2) Uani 1 1 d DU . . C38 C -0.7019(10) 0.5105(10) 0.3314(10) 0.088(4) Uani 0.746(14) 1 d PU F 1 H38A H -0.6582 0.5537 0.3698 0.132 Uiso 0.746(14) 1 calc PR F 1 H38B H -0.7627 0.4735 0.3470 0.132 Uiso 0.746(14) 1 calc PR F 1 H38C H -0.7093 0.5456 0.2979 0.132 Uiso 0.746(14) 1 calc PR F 1 C39 C -0.7354(10) 0.3814(13) 0.2382(9) 0.109(6) Uani 0.746(14) 1 d PU F 1 H39A H -0.7973 0.3483 0.2534 0.163 Uiso 0.746(14) 1 calc PR F 1 H39B H -0.7154 0.3363 0.2176 0.163 Uiso 0.746(14) 1 calc PR F 1 H39C H -0.7384 0.4188 0.2049 0.163 Uiso 0.746(14) 1 calc PR F 1 C40 C -0.6538(12) 0.3900(13) 0.3482(10) 0.102(5) Uani 0.746(14) 1 d PU F 1 H40A H -0.6112 0.4315 0.3877 0.153 Uiso 0.746(14) 1 calc PR F 1 H40B H -0.6284 0.3501 0.3265 0.153 Uiso 0.746(14) 1 calc PR F 1 H40C H -0.7150 0.3513 0.3625 0.153 Uiso 0.746(14) 1 calc PR F 1 C38' C -0.733(2) 0.456(3) 0.2530(19) 0.095(8) Uani 0.254(14) 1 d PDU F 2 H38D H -0.7232 0.5199 0.2613 0.143 Uiso 0.254(14) 1 calc PR F 2 H38E H -0.7965 0.4136 0.2612 0.143 Uiso 0.254(14) 1 calc PR F 2 H38F H -0.7233 0.4395 0.2061 0.143 Uiso 0.254(14) 1 calc PR F 2 C39' C -0.687(3) 0.3455(15) 0.297(2) 0.087(8) Uani 0.254(14) 1 d PDU F 2 H39D H -0.6567 0.3390 0.3380 0.130 Uiso 0.254(14) 1 calc PR F 2 H39E H -0.6634 0.3248 0.2574 0.130 Uiso 0.254(14) 1 calc PR F 2 H39F H -0.7545 0.3073 0.2948 0.130 Uiso 0.254(14) 1 calc PR F 2 C40' C -0.661(3) 0.492(3) 0.3713(13) 0.103(10) Uani 0.254(14) 1 d PDU F 2 H40D H -0.5965 0.5212 0.3930 0.155 Uiso 0.254(14) 1 calc PR F 2 H40E H -0.7014 0.4446 0.3968 0.155 Uiso 0.254(14) 1 calc PR F 2 H40F H -0.6822 0.5391 0.3705 0.155 Uiso 0.254(14) 1 calc PR F 2 C41 C -0.5234(8) 0.4327(7) 0.0630(5) 0.087(4) Uani 1 1 d . . . H41A H -0.4921 0.4284 0.0221 0.105 Uiso 1 1 calc R . . H41B H -0.5820 0.4341 0.0487 0.105 Uiso 1 1 calc R . . C42 C -0.5463(7) 0.3505(6) 0.0937(6) 0.082(3) Uani 1 1 d . . . H42A H -0.5661 0.2952 0.0581 0.099 Uiso 1 1 calc R . . H42B H -0.5985 0.3399 0.1216 0.099 Uiso 1 1 calc R . . C43 C -0.4922(9) 0.2962(5) 0.1816(6) 0.088(3) Uani 1 1 d . . . H43A H -0.5160 0.2337 0.1551 0.132 Uiso 1 1 calc R . . H43B H -0.5418 0.3004 0.2065 0.132 Uiso 1 1 calc R . . H43C H -0.4391 0.3085 0.2135 0.132 Uiso 1 1 calc R . . C44 C -0.3927(6) 0.3549(6) 0.0958(6) 0.079(3) Uani 1 1 d . . . H44A H -0.4004 0.3698 0.0507 0.095 Uiso 1 1 calc R . . H44B H -0.4043 0.2893 0.0897 0.095 Uiso 1 1 calc R . . C45 C -0.2951(6) 0.4160(5) 0.1265(6) 0.071(3) Uani 1 1 d . . . H45A H -0.2845 0.3981 0.1699 0.085 Uiso 1 1 calc R . . H45B H -0.2507 0.4097 0.0960 0.085 Uiso 1 1 calc R . . C46 C -0.3373(5) 0.5163(5) 0.3258(4) 0.0441(15) Uani 1 1 d . . . C47 C -0.3078(7) 0.4672(6) 0.3733(4) 0.061(2) Uani 1 1 d . . . C48 C -0.2866(14) 0.5185(11) 0.4445(6) 0.144(7) Uani 1 1 d . . . H48A H -0.2360 0.5817 0.4465 0.215 Uiso 1 1 calc R . . H48B H -0.2674 0.4858 0.4741 0.215 Uiso 1 1 calc R . . H48C H -0.3425 0.5215 0.4594 0.215 Uiso 1 1 calc R . . C49 C -0.2217(9) 0.4626(10) 0.3487(7) 0.104(4) Uani 1 1 d . . . H49A H -0.1704 0.5258 0.3523 0.156 Uiso 1 1 calc R . . H49B H -0.2357 0.4317 0.3015 0.156 Uiso 1 1 calc R . . H49C H -0.2033 0.4274 0.3764 0.156 Uiso 1 1 calc R . . C50 C -0.3853(10) 0.3674(8) 0.3668(8) 0.118(5) Uani 1 1 d . . . H50A H -0.4421 0.3679 0.3821 0.177 Uiso 1 1 calc R . . H50B H -0.3656 0.3332 0.3945 0.177 Uiso 1 1 calc R . . H50C H -0.3978 0.3371 0.3195 0.177 Uiso 1 1 calc R . . C51 C -0.2449(8) 0.6975(9) 0.0647(4) 0.077(2) Uani 1 1 d U . . H51A H -0.2258 0.7631 0.0608 0.092 Uiso 1 1 calc R . . H51B H -0.3136 0.6625 0.0540 0.092 Uiso 1 1 calc R . . C52 C -0.2029(9) 0.6614(10) 0.0166(5) 0.093(3) Uani 1 1 d U . . H52A H -0.1683 0.7108 -0.0100 0.112 Uiso 1 1 calc R . . H52B H -0.2540 0.6100 -0.0147 0.112 Uiso 1 1 calc R . . C53 C -0.1641(10) 0.5371(10) -0.0070(6) 0.121(5) Uani 1 1 d . . . H53A H -0.1537 0.5477 -0.0535 0.182 Uiso 1 1 calc R . . H53B H -0.2297 0.4931 -0.0053 0.182 Uiso 1 1 calc R . . H53C H -0.1240 0.5115 0.0086 0.182 Uiso 1 1 calc R . . C54 C -0.0427(8) 0.6910(9) 0.0401(5) 0.107(5) Uani 1 1 d . . . H54A H -0.0107 0.6550 0.0215 0.128 Uiso 1 1 calc R . . H54B H -0.0361 0.7358 0.0096 0.128 Uiso 1 1 calc R . . C55 C 0.0055(7) 0.7425(10) 0.1039(5) 0.112(5) Uani 1 1 d . . . H55A H 0.0644 0.7379 0.1091 0.135 Uiso 1 1 calc R . . H55B H 0.0227 0.8087 0.1035 0.135 Uiso 1 1 calc R . . C56 C -0.0374(5) 0.5598(5) 0.2144(5) 0.057(2) Uani 1 1 d . G . C57 C 0.0066(8) 0.4937(8) 0.2118(7) 0.096(3) Uani 1 1 d DU . . C58 C 0.1096(11) 0.5527(13) 0.1948(11) 0.107(5) Uani 0.758(13) 1 d PU G 1 H58A H 0.1440 0.6046 0.2320 0.160 Uiso 0.758(13) 1 calc PR G 1 H58B H 0.1081 0.5772 0.1532 0.160 Uiso 0.758(13) 1 calc PR G 1 H58C H 0.1407 0.5132 0.1889 0.160 Uiso 0.758(13) 1 calc PR G 1 C59 C 0.0167(13) 0.4760(12) 0.2824(10) 0.107(5) Uani 0.758(13) 1 d PU G 1 H59A H -0.0453 0.4386 0.2961 0.161 Uiso 0.758(13) 1 calc PR G 1 H59B H 0.0482 0.5354 0.3134 0.161 Uiso 0.758(13) 1 calc PR G 1 H59C H 0.0537 0.4423 0.2837 0.161 Uiso 0.758(13) 1 calc PR G 1 C60 C -0.0354(14) 0.4157(12) 0.1531(11) 0.120(5) Uani 0.758(13) 1 d PU G 1 H60A H -0.1002 0.3743 0.1594 0.180 Uiso 0.758(13) 1 calc PR G 1 H60B H 0.0005 0.3806 0.1501 0.180 Uiso 0.758(13) 1 calc PR G 1 H60C H -0.0339 0.4410 0.1115 0.180 Uiso 0.758(13) 1 calc PR G 1 C58' C 0.041(3) 0.490(3) 0.1435(14) 0.113(8) Uani 0.242(13) 1 d PDU G 2 H58D H -0.0106 0.4461 0.1101 0.170 Uiso 0.242(13) 1 calc PR G 2 H58E H 0.0903 0.4709 0.1451 0.170 Uiso 0.242(13) 1 calc PR G 2 H58F H 0.0667 0.5524 0.1308 0.170 Uiso 0.242(13) 1 calc PR G 2 C59' C 0.087(3) 0.526(3) 0.2666(19) 0.115(8) Uani 0.242(13) 1 d PDU G 2 H59D H 0.0620 0.5036 0.3080 0.173 Uiso 0.242(13) 1 calc PR G 2 H59E H 0.1198 0.5944 0.2753 0.173 Uiso 0.242(13) 1 calc PR G 2 H59F H 0.1298 0.5020 0.2520 0.173 Uiso 0.242(13) 1 calc PR G 2 C60' C -0.071(2) 0.3996(19) 0.219(3) 0.107(8) Uani 0.242(13) 1 d PDU G 2 H60D H -0.1190 0.4082 0.2438 0.161 Uiso 0.242(13) 1 calc PR G 2 H60E H -0.0461 0.3668 0.2438 0.161 Uiso 0.242(13) 1 calc PR G 2 H60F H -0.0997 0.3630 0.1742 0.161 Uiso 0.242(13) 1 calc PR G 2 O35' O 0.002(6) 1.427(6) 0.480(4) 0.142(13) Uiso 0.149(17) 1 d PU H 1 O35 O 0.051(4) 1.387(3) 0.435(2) 0.142(13) Uiso 0.251(17) 1 d PU I 2 O36 O -0.044(9) 1.341(8) 0.428(6) 0.141(13) Uiso 0.107(17) 1 d PU J 3 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 Dy1 0.03216(17) 0.04102(17) 0.04050(17) 0.00289(12) 0.00172(12) 0.01800(13) Mn1 0.0354(5) 0.0330(5) 0.0384(5) -0.0010(4) 0.0032(4) 0.0125(4) Mn2 0.0330(5) 0.0284(4) 0.0373(5) 0.0012(3) 0.0025(4) 0.0145(4) Mn3 0.0441(6) 0.0470(6) 0.0391(5) 0.0014(4) -0.0020(4) 0.0261(5) Mn4 0.0325(5) 0.0299(4) 0.0398(5) 0.0024(4) 0.0054(4) 0.0123(4) Mn5 0.0291(4) 0.0276(4) 0.0350(4) 0.0001(3) 0.0019(3) 0.0134(3) Mn6 0.0390(5) 0.0280(4) 0.0433(5) 0.0009(4) 0.0020(4) 0.0144(4) Mn7 0.0351(5) 0.0354(5) 0.0482(5) -0.0034(4) 0.0040(4) 0.0165(4) O1 0.050(3) 0.083(4) 0.055(3) 0.002(3) -0.012(3) 0.032(3) O3 0.043(3) 0.049(3) 0.061(3) 0.008(2) 0.010(2) 0.016(2) O4 0.047(3) 0.044(3) 0.073(4) 0.005(3) 0.021(3) 0.011(2) O5 0.048(3) 0.050(3) 0.038(2) -0.001(2) -0.003(2) 0.022(2) O6 0.036(2) 0.035(2) 0.049(3) -0.0052(19) 0.004(2) 0.0115(19) O7 0.061(3) 0.041(3) 0.050(3) 0.010(2) 0.012(2) 0.023(2) O8 0.137(6) 0.052(3) 0.046(3) 0.010(3) 0.008(4) 0.038(4) O9 0.061(3) 0.041(3) 0.059(3) 0.003(2) -0.003(3) 0.028(2) O10 0.085(4) 0.056(3) 0.056(3) 0.006(3) 0.004(3) 0.044(3) O11 0.050(3) 0.041(2) 0.043(2) 0.002(2) 0.007(2) 0.020(2) O12 0.053(3) 0.047(3) 0.042(2) 0.005(2) 0.012(2) 0.025(2) O13 0.030(2) 0.042(2) 0.042(2) -0.0013(18) 0.0039(18) 0.0187(19) O14 0.048(3) 0.048(3) 0.066(3) 0.001(2) -0.002(2) 0.027(2) O15 0.038(3) 0.035(2) 0.073(3) 0.000(2) 0.015(2) 0.010(2) O16 0.058(3) 0.037(3) 0.094(4) -0.003(3) 0.033(3) 0.009(2) O17 0.063(3) 0.041(3) 0.051(3) -0.008(2) -0.012(2) 0.028(2) O18 0.041(3) 0.029(2) 0.078(4) -0.007(2) 0.003(2) 0.015(2) O19 0.084(4) 0.049(3) 0.051(3) 0.009(2) 0.004(3) 0.042(3) O20 0.083(4) 0.048(3) 0.049(3) 0.008(2) 0.003(3) 0.038(3) O21 0.048(3) 0.043(2) 0.037(2) -0.0027(19) 0.001(2) 0.023(2) O22 0.038(2) 0.046(3) 0.042(2) 0.000(2) 0.007(2) 0.015(2) O23 0.049(3) 0.042(3) 0.093(4) -0.007(3) -0.003(3) 0.025(2) O24 0.071(4) 0.058(3) 0.067(4) 0.005(3) 0.001(3) 0.040(3) O25 0.032(2) 0.037(2) 0.047(2) 0.0065(19) 0.0034(18) 0.0152(18) O26 0.037(2) 0.033(2) 0.038(2) 0.0032(17) 0.0010(18) 0.0134(18) O27 0.033(2) 0.0293(19) 0.033(2) -0.0026(16) 0.0010(16) 0.0134(17) O28 0.041(2) 0.041(2) 0.049(3) 0.010(2) 0.001(2) 0.022(2) O29 0.034(2) 0.0243(18) 0.038(2) 0.0011(16) 0.0045(17) 0.0122(16) O30 0.121(6) 0.101(5) 0.100(5) 0.013(4) 0.008(5) 0.046(5) O31 0.127(6) 0.101(5) 0.093(5) 0.001(4) -0.005(5) 0.049(5) O32 0.181(9) 0.127(8) 0.091(6) 0.031(5) 0.006(6) 0.057(7) O33 0.064(4) 0.091(4) 0.056(3) 0.029(3) 0.020(3) 0.050(3) O34 0.075(4) 0.128(6) 0.061(4) -0.003(4) 0.000(3) 0.071(5) N1 0.042(3) 0.051(3) 0.055(3) -0.019(3) -0.007(3) 0.013(3) N2 0.075(5) 0.049(3) 0.050(3) -0.001(3) -0.003(3) 0.043(3) N3 0.046(3) 0.055(3) 0.045(3) -0.004(3) -0.004(3) 0.034(3) N4 0.049(3) 0.030(3) 0.064(4) 0.000(3) 0.007(3) 0.015(2) N5 0.071(4) 0.086(5) 0.042(3) -0.012(3) 0.007(3) 0.047(4) C1 0.074(7) 0.136(10) 0.065(6) 0.022(6) 0.008(5) 0.066(7) C2 0.077(7) 0.123(9) 0.065(6) -0.006(6) -0.010(5) 0.073(7) C3 0.118(12) 0.129(13) 0.193(17) -0.031(12) -0.039(11) 0.089(11) C4 0.081(8) 0.181(15) 0.107(10) 0.005(10) 0.003(7) 0.083(10) C5 0.119(11) 0.185(15) 0.070(7) -0.008(8) -0.025(7) 0.096(11) C6 0.039(4) 0.041(4) 0.054(4) -0.003(3) 0.006(3) 0.012(3) C7 0.046(4) 0.071(5) 0.084(5) 0.018(4) 0.024(4) 0.024(4) C8 0.068(8) 0.086(9) 0.142(12) 0.010(9) 0.052(9) 0.031(7) C9 0.051(7) 0.110(10) 0.091(9) 0.021(8) 0.013(7) 0.003(7) C10 0.078(8) 0.100(9) 0.101(9) 0.047(8) 0.033(7) 0.021(7) C8' 0.056(12) 0.089(13) 0.130(15) 0.029(13) 0.027(13) 0.030(11) C9' 0.065(11) 0.092(12) 0.101(12) 0.024(11) 0.033(10) 0.012(10) C10' 0.064(12) 0.106(14) 0.099(13) 0.029(13) 0.041(12) 0.006(12) C11 0.098(6) 0.081(5) 0.069(5) -0.028(4) -0.040(5) 0.050(5) C12 0.095(6) 0.077(5) 0.076(5) -0.027(4) -0.043(4) 0.026(4) C13 0.112(10) 0.051(6) 0.104(9) -0.017(6) 0.029(7) -0.016(6) C14 0.052(4) 0.078(5) 0.089(5) -0.045(4) 0.001(4) 0.015(4) C15 0.049(4) 0.059(4) 0.093(6) -0.035(4) -0.004(4) 0.022(4) C16 0.069(5) 0.050(4) 0.055(4) 0.022(4) 0.010(4) 0.025(4) C17 0.105(7) 0.062(5) 0.075(5) 0.034(4) 0.013(5) 0.040(5) C18 0.104(10) 0.068(8) 0.114(10) 0.045(8) 0.016(9) 0.021(7) C19 0.127(11) 0.078(9) 0.094(10) 0.032(8) 0.010(9) 0.062(8) C20 0.134(13) 0.107(10) 0.079(9) 0.045(8) -0.007(10) 0.036(10) C18' 0.121(15) 0.086(13) 0.077(12) 0.048(11) 0.006(14) 0.038(13) C20' 0.127(14) 0.084(14) 0.103(15) 0.027(12) 0.003(14) 0.054(13) C21 0.053(4) 0.040(3) 0.052(4) 0.004(3) 0.004(3) 0.028(3) C22 0.118(7) 0.055(4) 0.086(6) 0.009(4) 0.003(5) 0.065(5) C23 0.134(10) 0.042(5) 0.156(11) 0.001(6) 0.013(9) 0.046(6) C24 0.123(9) 0.089(7) 0.133(10) 0.002(7) 0.035(8) 0.070(7) C25 0.215(13) 0.104(8) 0.116(9) 0.016(7) -0.016(9) 0.117(9) C26 0.031(3) 0.045(3) 0.037(3) 0.002(3) 0.004(2) 0.015(3) C27 0.073(5) 0.085(5) 0.038(3) 0.008(3) 0.014(3) 0.044(4) C28 0.106(14) 0.110(13) 0.053(10) 0.020(10) 0.012(12) 0.036(12) C29 0.080(12) 0.112(13) 0.053(9) -0.008(10) -0.004(10) 0.047(10) C30 0.063(10) 0.124(13) 0.063(10) -0.002(11) 0.024(8) 0.055(10) C28' 0.085(11) 0.100(11) 0.046(7) 0.018(8) 0.006(8) 0.051(9) C29' 0.115(13) 0.105(12) 0.051(8) -0.009(9) 0.017(10) 0.030(10) C30' 0.072(10) 0.122(13) 0.062(8) 0.015(10) 0.019(8) 0.053(9) C31 0.040(4) 0.055(4) 0.046(4) 0.002(3) 0.010(3) 0.028(3) C32 0.031(3) 0.071(5) 0.060(5) 0.006(4) 0.001(3) 0.024(3) C33 0.068(6) 0.069(5) 0.087(6) 0.005(5) -0.003(5) 0.050(5) C34 0.049(4) 0.066(5) 0.059(5) -0.012(4) -0.013(4) 0.029(4) C35 0.050(4) 0.052(4) 0.063(5) -0.009(4) -0.004(4) 0.022(4) C36 0.039(4) 0.041(4) 0.058(4) 0.015(3) 0.007(3) 0.012(3) C37 0.042(4) 0.056(4) 0.099(6) 0.020(4) 0.022(4) 0.015(3) C38 0.053(7) 0.073(7) 0.134(10) 0.010(7) 0.032(7) 0.026(6) C39 0.048(7) 0.100(10) 0.124(11) -0.012(9) 0.010(7) -0.005(7) C40 0.091(9) 0.096(10) 0.122(11) 0.065(8) 0.036(8) 0.032(8) C38' 0.053(10) 0.084(12) 0.127(13) 0.012(12) 0.018(11) 0.014(11) C39' 0.063(13) 0.072(13) 0.116(15) 0.037(13) 0.033(13) 0.016(12) C40' 0.064(13) 0.082(14) 0.122(15) 0.006(13) 0.044(13) -0.001(12) C41 0.111(8) 0.061(5) 0.083(7) -0.034(5) -0.051(6) 0.050(6) C42 0.063(6) 0.047(5) 0.118(9) -0.024(5) -0.025(6) 0.023(4) C43 0.115(9) 0.025(3) 0.111(8) 0.014(4) 0.033(7) 0.018(4) C44 0.059(5) 0.048(5) 0.108(8) -0.023(5) 0.015(5) 0.016(4) C45 0.050(4) 0.038(4) 0.112(8) -0.019(4) 0.006(5) 0.019(3) C46 0.045(4) 0.044(4) 0.047(4) 0.014(3) 0.008(3) 0.021(3) C47 0.078(6) 0.064(5) 0.059(5) 0.025(4) 0.007(4) 0.045(5) C48 0.28(2) 0.148(13) 0.060(7) 0.026(8) -0.006(10) 0.152(16) C49 0.109(9) 0.121(10) 0.130(11) 0.062(9) 0.018(8) 0.083(9) C50 0.120(10) 0.084(8) 0.153(12) 0.083(9) 0.009(9) 0.033(7) C51 0.103(6) 0.120(7) 0.040(4) 0.007(4) 0.005(4) 0.081(5) C52 0.110(6) 0.139(7) 0.054(4) 0.000(5) 0.007(4) 0.081(5) C53 0.126(11) 0.127(11) 0.076(7) -0.053(8) 0.013(7) 0.046(9) C54 0.075(7) 0.124(10) 0.049(5) -0.002(6) 0.014(5) -0.013(7) C55 0.050(5) 0.150(11) 0.054(5) -0.010(6) 0.019(4) -0.019(6) C56 0.040(4) 0.043(4) 0.089(6) 0.005(4) 0.001(4) 0.021(3) C57 0.093(6) 0.085(6) 0.137(8) -0.005(6) -0.014(6) 0.071(5) C58 0.081(8) 0.115(9) 0.143(11) -0.008(9) 0.007(8) 0.070(7) C59 0.106(10) 0.095(9) 0.154(12) 0.046(9) 0.007(9) 0.070(8) C60 0.119(10) 0.089(8) 0.167(12) -0.031(9) -0.017(10) 0.077(8) C58' 0.105(12) 0.099(12) 0.150(14) -0.011(12) -0.003(12) 0.069(11) C59' 0.100(12) 0.106(12) 0.153(14) 0.010(12) 0.000(12) 0.064(11) C60' 0.108(14) 0.084(13) 0.154(16) -0.008(14) -0.013(14) 0.076(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O3 2.303(5) . ? Dy1 O1 2.304(5) . ? Dy1 O22 2.346(5) . ? Dy1 O5 2.364(5) . ? Dy1 O25 2.368(4) . ? Dy1 O24 2.388(6) . ? Dy1 O33 2.407(5) . ? Dy1 O26 2.529(4) . ? Dy1 Mn7 3.4036(11) . ? Dy1 Mn1 3.4198(12) . ? Mn1 O5 1.891(5) . ? Mn1 O26 1.908(4) . ? Mn1 O7 1.926(5) . ? Mn1 N1 2.115(6) . ? Mn1 O4 2.183(5) . ? Mn1 O6 2.221(5) . ? Mn2 O6 1.890(5) . ? Mn2 O27 1.924(4) . ? Mn2 O9 1.930(5) . ? Mn2 O13 1.950(4) . ? Mn2 O11 2.164(5) . ? Mn2 O28 2.397(5) . ? Mn2 Mn4 3.0334(14) . ? Mn2 Mn5 3.0884(13) . ? Mn3 O28 2.158(5) . ? Mn3 O10 2.189(6) . ? Mn3 O14 2.216(5) . ? Mn3 O13 2.327(5) . ? Mn3 O30 2.335(10) . ? Mn3 N3 2.342(6) . ? Mn3 O31 2.409(10) . ? Mn4 O29 1.854(4) . ? Mn4 O27 1.918(4) . ? Mn4 O15 1.945(5) . ? Mn4 O12 1.958(5) . ? Mn4 O20 2.179(5) . ? Mn4 O13 2.391(5) . ? Mn4 Mn5 2.8904(13) . ? Mn5 O27 1.880(4) . ? Mn5 O21 1.902(5) . ? Mn5 O28 2.023(4) . ? Mn5 O29 2.044(4) . ? Mn5 O25 2.074(4) . ? Mn5 O26 2.197(4) . ? Mn5 Mn7 3.1372(13) . ? Mn6 O17 1.868(5) . ? Mn6 O29 1.870(4) . ? Mn6 O19 1.978(5) . ? Mn6 N4 2.131(6) . ? Mn6 O16 2.231(6) . ? Mn6 O18 2.260(5) . ? Mn7 O18 1.887(5) . ? Mn7 O22 1.894(5) . ? Mn7 O23 1.941(5) . ? Mn7 O21 2.006(5) . ? Mn7 O25 2.171(5) . ? Mn7 N5 2.292(7) . ? O1 C1 1.248(11) . ? O2 C1 1.34(2) . ? O2' C1 1.247(17) . ? O3 C6 1.239(9) . ? O4 C6 1.251(9) . ? O5 C11 1.423(9) . ? O6 C15 1.417(8) . ? O7 C16 1.281(10) . ? O8 C16 1.230(10) . ? O9 C21 1.270(9) . ? O10 C21 1.233(9) . ? O11 C26 1.234(8) . ? O12 C26 1.276(8) . ? O13 C31 1.434(7) . ? O14 C35 1.416(10) . ? O15 C36 1.269(8) . ? O16 C36 1.224(9) . ? O17 C41 1.401(9) . ? O18 C45 1.435(9) . ? O19 C46 1.261(9) . ? O20 C46 1.252(9) . ? O21 C51 1.384(9) . ? O22 C55 1.391(10) . ? O23 C56 1.285(10) . ? O24 C56 1.226(10) . ? O30 N2 1.053(11) . ? O31 N2 1.031(11) . ? O32 N2 1.366(12) . ? O33 H33A 0.8487 . ? O33 H33B 0.8508 . ? O34 H34C 0.8538 . ? O34 H34D 0.9000 . ? N1 C13 1.458(12) . ? N1 C12 1.471(13) . ? N1 C14 1.473(11) . ? N3 C34 1.454(9) . ? N3 C32 1.475(10) . ? N3 C33 1.487(9) . ? N4 C43 1.457(11) . ? N4 C44 1.462(11) . ? N4 C42 1.491(11) . ? N5 C52 1.424(13) . ? N5 C54 1.444(12) . ? N5 C53 1.496(13) . ? N6 C61 0.68(6) . ? C61 C62 1.50(6) . ? N6' C61' 1.61(8) . ? C61' C62' 1.47(5) . ? C1 C2 1.518(13) . ? C2 C3 1.504(17) . ? C2 C5 1.514(15) . ? C2 C4 1.541(19) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.536(11) . ? C7 C8' 1.493(16) . ? C7 C8 1.505(18) . ? C7 C9' 1.517(16) . ? C7 C10' 1.518(17) . ? C7 C10 1.522(19) . ? C7 C9 1.562(18) . ? C8 H8C 0.9800 . ? C8 H8D 0.9800 . ? C8 H8E 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C8' H8'A 0.9800 . ? C8' H8'B 0.9800 . ? C8' H8'C 0.9800 . ? C9' H9'A 0.9800 . ? C9' H9'B 0.9800 . ? C9' H9'C 0.9800 . ? C10' H10D 0.9800 . ? C10' H10E 0.9800 . ? C10' H10F 0.9800 . ? C11 C12 1.394(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.390(12) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.543(11) . ? C17 C20' 1.486(17) . ? C17 C18 1.51(2) . ? C17 C19' 1.515(17) . ? C17 C18' 1.526(16) . ? C17 C20 1.54(2) . ? C17 C19 1.58(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C18' H18D 0.9800 . ? C18' H18E 0.9800 . ? C18' H18F 0.9800 . ? C19' H19D 0.9800 . ? C19' H19E 0.9800 . ? C19' H19F 0.9800 . ? C20' H20D 0.9800 . ? C20' H20E 0.9800 . ? C20' H20F 0.9800 . ? C21 C22 1.536(10) . ? C22 C24 1.498(16) . ? C22 C25 1.518(15) . ? C22 C23 1.516(16) . ? 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 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.518(9) . ? C27 C30 1.504(14) . ? C27 C29' 1.519(14) . ? C27 C28 1.523(15) . ? C27 C28' 1.524(13) . ? C27 C30' 1.524(13) . ? C27 C29 1.526(15) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C28' H28D 0.9800 . ? C28' H28E 0.9800 . ? C28' H28F 0.9800 . ? C29' H29D 0.9800 . ? C29' H29E 0.9800 . ? C29' H29F 0.9800 . ? C30' H30D 0.9800 . ? C30' H30E 0.9800 . ? C30' H30F 0.9800 . ? C31 C32 1.499(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32B 0.9900 . ? C32 H32C 0.9900 . ? C33 H33C 0.9800 . ? C33 H33D 0.9800 . ? C33 H33E 0.9800 . ? C34 C35 1.518(11) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.535(10) . ? C37 C40 1.483(18) . ? C37 C38' 1.500(17) . ? C37 C39' 1.512(17) . ? C37 C40' 1.518(17) . ? C37 C38 1.517(16) . ? C37 C39 1.557(18) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C38' H38D 0.9800 . ? C38' H38E 0.9800 . ? C38' H38F 0.9800 . ? C39' H39D 0.9800 . ? C39' H39E 0.9800 . ? C39' H39F 0.9800 . ? C40' H40D 0.9800 . ? C40' H40E 0.9800 . ? C40' H40F 0.9800 . ? C41 C42 1.455(15) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.485(12) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.520(10) . ? C47 C48 1.503(15) . ? C47 C49 1.519(14) . ? C47 C50 1.526(14) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.410(13) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.418(13) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.534(11) . ? C57 C60 1.50(2) . ? C57 C58' 1.504(18) . ? C57 C59 1.51(2) . ? C57 C60' 1.515(18) . ? C57 C59' 1.515(18) . ? C57 C58 1.58(2) . ? 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 . ? C58' H58D 0.9800 . ? C58' H58E 0.9800 . ? C58' H58F 0.9800 . ? C59' H59D 0.9800 . ? C59' H59E 0.9800 . ? C59' H59F 0.9800 . ? C60' H60D 0.9800 . ? C60' H60E 0.9800 . ? C60' H60F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Dy1 O1 78.7(2) . . ? O3 Dy1 O22 76.59(18) . . ? O1 Dy1 O22 127.27(19) . . ? O3 Dy1 O5 82.99(18) . . ? O1 Dy1 O5 86.78(19) . . ? O22 Dy1 O5 134.33(17) . . ? O3 Dy1 O25 136.89(18) . . ? O1 Dy1 O25 143.8(2) . . ? O22 Dy1 O25 69.71(16) . . ? O5 Dy1 O25 101.79(16) . . ? O3 Dy1 O24 114.1(2) . . ? O1 Dy1 O24 77.6(2) . . ? O22 Dy1 O24 71.39(19) . . ? O5 Dy1 O24 153.54(19) . . ? O25 Dy1 O24 79.86(18) . . ? O3 Dy1 O33 147.7(2) . . ? O1 Dy1 O33 75.7(2) . . ? O22 Dy1 O33 135.2(2) . . ? O5 Dy1 O33 76.3(2) . . ? O25 Dy1 O33 72.46(19) . . ? O24 Dy1 O33 79.1(2) . . ? O3 Dy1 O26 79.27(17) . . ? O1 Dy1 O26 143.89(19) . . ? O22 Dy1 O26 73.83(16) . . ? O5 Dy1 O26 62.37(15) . . ? O25 Dy1 O26 66.26(15) . . ? O24 Dy1 O26 137.91(17) . . ? O33 Dy1 O26 111.39(17) . . ? O3 Dy1 Mn7 108.28(14) . . ? O1 Dy1 Mn7 140.11(16) . . ? O22 Dy1 Mn7 32.28(11) . . ? O5 Dy1 Mn7 132.56(12) . . ? O25 Dy1 Mn7 39.26(11) . . ? O24 Dy1 Mn7 63.49(14) . . ? O33 Dy1 Mn7 103.96(16) . . ? O26 Dy1 Mn7 74.44(10) . . ? O3 Dy1 Mn1 69.33(14) . . ? O1 Dy1 Mn1 111.24(16) . . ? O22 Dy1 Mn1 102.29(13) . . ? O5 Dy1 Mn1 32.04(12) . . ? O25 Dy1 Mn1 92.13(11) . . ? O24 Dy1 Mn1 171.10(14) . . ? O33 Dy1 Mn1 102.28(14) . . ? O26 Dy1 Mn1 33.35(10) . . ? Mn7 Dy1 Mn1 107.78(3) . . ? O5 Mn1 O26 83.8(2) . . ? O5 Mn1 O7 175.0(2) . . ? O26 Mn1 O7 96.5(2) . . ? O5 Mn1 N1 84.2(3) . . ? O26 Mn1 N1 167.3(3) . . ? O7 Mn1 N1 95.8(3) . . ? O5 Mn1 O4 91.0(2) . . ? O26 Mn1 O4 95.8(2) . . ? O7 Mn1 O4 84.0(2) . . ? N1 Mn1 O4 88.6(2) . . ? O5 Mn1 O6 98.7(2) . . ? O26 Mn1 O6 98.22(18) . . ? O7 Mn1 O6 86.2(2) . . ? N1 Mn1 O6 79.5(2) . . ? O4 Mn1 O6 163.66(19) . . ? O5 Mn1 Dy1 41.54(14) . . ? O26 Mn1 Dy1 46.76(13) . . ? O7 Mn1 Dy1 136.56(15) . . ? N1 Mn1 Dy1 123.2(2) . . ? O4 Mn1 Dy1 79.06(15) . . ? O6 Mn1 Dy1 116.81(13) . . ? O6 Mn2 O27 89.03(19) . . ? O6 Mn2 O9 90.1(2) . . ? O27 Mn2 O9 178.2(2) . . ? O6 Mn2 O13 175.04(19) . . ? O27 Mn2 O13 86.96(18) . . ? O9 Mn2 O13 93.8(2) . . ? O6 Mn2 O11 93.2(2) . . ? O27 Mn2 O11 90.50(18) . . ? O9 Mn2 O11 91.2(2) . . ? O13 Mn2 O11 89.77(19) . . ? O6 Mn2 O28 99.74(18) . . ? O27 Mn2 O28 75.67(16) . . ? O9 Mn2 O28 102.9(2) . . ? O13 Mn2 O28 76.43(17) . . ? O11 Mn2 O28 160.79(17) . . ? O6 Mn2 Mn4 124.85(15) . . ? O27 Mn2 Mn4 37.80(12) . . ? O9 Mn2 Mn4 143.50(17) . . ? O13 Mn2 Mn4 51.99(13) . . ? O11 Mn2 Mn4 77.96(13) . . ? O28 Mn2 Mn4 82.98(11) . . ? O6 Mn2 Mn5 90.65(14) . . ? O27 Mn2 Mn5 35.24(12) . . ? O9 Mn2 Mn5 143.17(17) . . ? O13 Mn2 Mn5 84.39(13) . . ? O11 Mn2 Mn5 125.55(13) . . ? O28 Mn2 Mn5 40.89(11) . . ? Mn4 Mn2 Mn5 56.34(3) . . ? O28 Mn3 O10 94.0(2) . . ? O28 Mn3 O14 102.23(18) . . ? O10 Mn3 O14 163.6(2) . . ? O28 Mn3 O13 74.31(16) . . ? O10 Mn3 O13 85.43(19) . . ? O14 Mn3 O13 96.65(19) . . ? O28 Mn3 O30 83.3(3) . . ? O10 Mn3 O30 92.5(3) . . ? O14 Mn3 O30 91.7(3) . . ? O13 Mn3 O30 157.3(3) . . ? O28 Mn3 N3 149.1(2) . . ? O10 Mn3 N3 90.8(2) . . ? O14 Mn3 N3 74.2(2) . . ? O13 Mn3 N3 75.63(18) . . ? O30 Mn3 N3 127.1(3) . . ? O28 Mn3 O31 129.6(3) . . ? O10 Mn3 O31 83.5(3) . . ? O14 Mn3 O31 87.9(3) . . ? O13 Mn3 O31 154.2(3) . . ? O30 Mn3 O31 46.8(4) . . ? N3 Mn3 O31 81.3(3) . . ? O29 Mn4 O27 84.69(17) . . ? O29 Mn4 O15 98.1(2) . . ? O27 Mn4 O15 169.1(2) . . ? O29 Mn4 O12 175.3(2) . . ? O27 Mn4 O12 91.73(19) . . ? O15 Mn4 O12 86.0(2) . . ? O29 Mn4 O20 91.99(19) . . ? O27 Mn4 O20 96.0(2) . . ? O15 Mn4 O20 94.5(2) . . ? O12 Mn4 O20 85.3(2) . . ? O29 Mn4 O13 94.27(17) . . ? O27 Mn4 O13 75.54(16) . . ? O15 Mn4 O13 93.68(19) . . ? O12 Mn4 O13 87.78(18) . . ? O20 Mn4 O13 168.92(19) . . ? O29 Mn4 Mn5 44.74(13) . . ? O27 Mn4 Mn5 39.95(12) . . ? O15 Mn4 Mn5 141.58(17) . . ? O12 Mn4 Mn5 131.65(16) . . ? O20 Mn4 Mn5 96.08(16) . . ? O13 Mn4 Mn5 82.07(11) . . ? O29 Mn4 Mn2 99.45(13) . . ? O27 Mn4 Mn2 37.94(12) . . ? O15 Mn4 Mn2 131.21(16) . . ? O12 Mn4 Mn2 79.42(15) . . ? O20 Mn4 Mn2 129.76(16) . . ? O13 Mn4 Mn2 39.98(11) . . ? Mn5 Mn4 Mn2 62.79(3) . . ? O27 Mn5 O21 173.4(2) . . ? O27 Mn5 O28 86.55(19) . . ? O21 Mn5 O28 98.0(2) . . ? O27 Mn5 O29 80.61(17) . . ? O21 Mn5 O29 93.88(19) . . ? O28 Mn5 O29 99.56(18) . . ? O27 Mn5 O25 95.53(18) . . ? O21 Mn5 O25 81.09(19) . . ? O28 Mn5 O25 166.85(18) . . ? O29 Mn5 O25 93.59(17) . . ? O27 Mn5 O26 96.13(17) . . ? O21 Mn5 O26 88.73(19) . . ? O28 Mn5 O26 89.21(18) . . ? O29 Mn5 O26 170.39(17) . . ? O25 Mn5 O26 77.66(17) . . ? O27 Mn5 Mn4 40.95(12) . . ? O21 Mn5 Mn4 133.48(15) . . ? O28 Mn5 Mn4 93.56(14) . . ? O29 Mn5 Mn4 39.66(11) . . ? O25 Mn5 Mn4 96.50(13) . . ? O26 Mn5 Mn4 136.50(12) . . ? O27 Mn5 Mn2 36.20(13) . . ? O21 Mn5 Mn2 148.86(15) . . ? O28 Mn5 Mn2 50.88(14) . . ? O29 Mn5 Mn2 93.49(12) . . ? O25 Mn5 Mn2 128.52(13) . . ? O26 Mn5 Mn2 89.00(12) . . ? Mn4 Mn5 Mn2 60.87(3) . . ? O27 Mn5 Mn7 138.14(13) . . ? O21 Mn5 Mn7 37.74(15) . . ? O28 Mn5 Mn7 135.26(14) . . ? O29 Mn5 Mn7 91.85(12) . . ? O25 Mn5 Mn7 43.54(13) . . ? O26 Mn5 Mn7 84.55(12) . . ? Mn4 Mn5 Mn7 120.62(4) . . ? Mn2 Mn5 Mn7 170.83(4) . . ? O17 Mn6 O29 88.9(2) . . ? O17 Mn6 O19 173.7(2) . . ? O29 Mn6 O19 97.3(2) . . ? O17 Mn6 N4 82.6(2) . . ? O29 Mn6 N4 171.4(2) . . ? O19 Mn6 N4 91.2(2) . . ? O17 Mn6 O16 93.4(3) . . ? O29 Mn6 O16 93.94(19) . . ? O19 Mn6 O16 85.2(3) . . ? N4 Mn6 O16 85.5(2) . . ? O17 Mn6 O18 95.3(2) . . ? O29 Mn6 O18 102.54(17) . . ? O19 Mn6 O18 84.4(2) . . ? N4 Mn6 O18 79.5(2) . . ? O16 Mn6 O18 161.5(2) . . ? O18 Mn7 O22 179.2(2) . . ? O18 Mn7 O23 90.4(2) . . ? O22 Mn7 O23 89.1(2) . . ? O18 Mn7 O21 88.8(2) . . ? O22 Mn7 O21 91.7(2) . . ? O23 Mn7 O21 178.2(2) . . ? O18 Mn7 O25 96.9(2) . . ? O22 Mn7 O25 82.72(18) . . ? O23 Mn7 O25 102.0(2) . . ? O21 Mn7 O25 76.45(17) . . ? O18 Mn7 N5 99.6(3) . . ? O22 Mn7 N5 81.1(2) . . ? O23 Mn7 N5 104.4(3) . . ? O21 Mn7 N5 77.4(2) . . ? O25 Mn7 N5 148.6(2) . . ? O18 Mn7 Mn5 90.49(15) . . ? O22 Mn7 Mn5 89.62(15) . . ? O23 Mn7 Mn5 142.9(2) . . ? O21 Mn7 Mn5 35.47(13) . . ? O25 Mn7 Mn5 41.16(12) . . ? N5 Mn7 Mn5 111.99(19) . . ? O18 Mn7 Dy1 138.00(18) . . ? O22 Mn7 Dy1 41.42(14) . . ? O23 Mn7 Dy1 86.34(17) . . ? O21 Mn7 Dy1 93.14(13) . . ? O25 Mn7 Dy1 43.66(11) . . ? N5 Mn7 Dy1 121.8(2) . . ? Mn5 Mn7 Dy1 68.83(3) . . ? C1 O1 Dy1 141.0(7) . . ? C6 O3 Dy1 137.4(5) . . ? C6 O4 Mn1 128.1(5) . . ? C11 O5 Mn1 115.3(5) . . ? C11 O5 Dy1 130.2(5) . . ? Mn1 O5 Dy1 106.4(2) . . ? C15 O6 Mn2 118.5(4) . . ? C15 O6 Mn1 109.3(4) . . ? Mn2 O6 Mn1 130.0(2) . . ? C16 O7 Mn1 126.8(5) . . ? C21 O9 Mn2 129.9(5) . . ? C21 O10 Mn3 133.2(5) . . ? C26 O11 Mn2 124.8(4) . . ? C26 O12 Mn4 132.3(4) . . ? C31 O13 Mn2 123.6(4) . . ? C31 O13 Mn3 108.2(4) . . ? Mn2 O13 Mn3 100.00(19) . . ? C31 O13 Mn4 114.5(4) . . ? Mn2 O13 Mn4 88.03(16) . . ? Mn3 O13 Mn4 121.65(18) . . ? C35 O14 Mn3 118.1(4) . . ? C36 O15 Mn4 131.7(5) . . ? C36 O16 Mn6 130.9(5) . . ? C41 O17 Mn6 116.6(5) . . ? C45 O18 Mn7 122.7(5) . . ? C45 O18 Mn6 105.7(5) . . ? Mn7 O18 Mn6 125.8(2) . . ? C46 O19 Mn6 132.3(5) . . ? C46 O20 Mn4 131.8(5) . . ? C51 O21 Mn5 133.6(5) . . ? C51 O21 Mn7 119.4(5) . . ? Mn5 O21 Mn7 106.8(2) . . ? C55 O22 Mn7 118.6(5) . . ? C55 O22 Dy1 135.1(5) . . ? Mn7 O22 Dy1 106.3(2) . . ? C56 O23 Mn7 125.0(5) . . ? C56 O24 Dy1 138.0(6) . . ? Mn5 O25 Mn7 95.30(18) . . ? Mn5 O25 Dy1 112.81(19) . . ? Mn7 O25 Dy1 97.08(17) . . ? Mn1 O26 Mn5 128.8(2) . . ? Mn1 O26 Dy1 99.89(18) . . ? Mn5 O26 Dy1 102.95(17) . . ? Mn5 O27 Mn4 99.10(18) . . ? Mn5 O27 Mn2 108.6(2) . . ? Mn4 O27 Mn2 104.3(2) . . ? Mn5 O28 Mn3 129.5(2) . . ? Mn5 O28 Mn2 88.23(17) . . ? Mn3 O28 Mn2 92.17(17) . . ? Mn4 O29 Mn6 122.6(2) . . ? Mn4 O29 Mn5 95.59(17) . . ? Mn6 O29 Mn5 128.1(2) . . ? N2 O30 Mn3 93.4(8) . . ? N2 O31 Mn3 89.9(8) . . ? Dy1 O33 H33A 114.2 . . ? Dy1 O33 H33B 98.9 . . ? H33A O33 H33B 125.5 . . ? H34C O34 H34D 111.6 . . ? C13 N1 C12 107.1(9) . . ? C13 N1 C14 112.8(9) . . ? C12 N1 C14 110.4(9) . . ? C13 N1 Mn1 114.4(6) . . ? C12 N1 Mn1 102.4(5) . . ? C14 N1 Mn1 109.2(5) . . ? O31 N2 O30 129.7(11) . . ? O31 N2 O32 114.4(10) . . ? O30 N2 O32 115.8(11) . . ? C34 N3 C32 112.8(7) . . ? C34 N3 C33 108.4(6) . . ? C32 N3 C33 109.9(6) . . ? C34 N3 Mn3 105.2(5) . . ? C32 N3 Mn3 107.4(4) . . ? C33 N3 Mn3 113.2(5) . . ? C43 N4 C44 109.9(8) . . ? C43 N4 C42 108.1(8) . . ? C44 N4 C42 111.8(8) . . ? C43 N4 Mn6 115.2(5) . . ? C44 N4 Mn6 109.1(5) . . ? C42 N4 Mn6 102.5(5) . . ? C52 N5 C54 115.2(11) . . ? C52 N5 C53 109.0(9) . . ? C54 N5 C53 110.6(9) . . ? C52 N5 Mn7 105.3(5) . . ? C54 N5 Mn7 103.2(5) . . ? C53 N5 Mn7 113.5(8) . . ? N6 C61 C62 138(9) . . ? C62' C61' N6' 162(3) . . ? O2' C1 O1 121.5(11) . . ? O2' C1 O2 37.8(9) . . ? O1 C1 O2 121.1(11) . . ? O2' C1 C2 114.2(11) . . ? O1 C1 C2 120.1(10) . . ? O2 C1 C2 115.8(11) . . ? C3 C2 C5 111.9(11) . . ? C3 C2 C1 108.0(11) . . ? C5 C2 C1 110.4(9) . . ? C3 C2 C4 108.1(11) . . ? C5 C2 C4 108.7(12) . . ? C1 C2 C4 109.7(9) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O3 C6 O4 124.8(7) . . ? O3 C6 C7 119.0(7) . . ? O4 C6 C7 116.2(7) . . ? C8' C7 C8 42.0(15) . . ? C8' C7 C9' 111.3(14) . . ? C8 C7 C9' 135.2(16) . . ? C8' C7 C10' 112.3(15) . . ? C8 C7 C10' 71.0(16) . . ? C9' C7 C10' 109.7(14) . . ? C8' C7 C10 137.4(18) . . ? C8 C7 C10 110.1(13) . . ? C9' C7 C10 62.0(16) . . ? C10' C7 C10 48.4(15) . . ? C8' C7 C6 110.4(16) . . ? C8 C7 C6 112.5(9) . . ? C9' C7 C6 111.0(15) . . ? C10' C7 C6 101.6(14) . . ? C10 C7 C6 110.8(9) . . ? C8' C7 C9 72.3(16) . . ? C8 C7 C9 111.4(12) . . ? C9' C7 C9 45.1(15) . . ? C10' C7 C9 148.3(15) . . ? C10 C7 C9 105.9(12) . . ? C6 C7 C9 105.8(8) . . ? C7 C8 H8C 109.5 . . ? C7 C8 H8D 109.5 . . ? H8C C8 H8D 109.5 . . ? C7 C8 H8E 109.5 . . ? H8C C8 H8E 109.5 . . ? H8D C8 H8E 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C8' H8'A 109.5 . . ? C7 C8' H8'B 109.5 . . ? H8'A C8' H8'B 109.5 . . ? C7 C8' H8'C 109.5 . . ? H8'A C8' H8'C 109.5 . . ? H8'B C8' H8'C 109.5 . . ? C7 C9' H9'A 109.5 . . ? C7 C9' H9'B 109.5 . . ? H9'A C9' H9'B 109.5 . . ? C7 C9' H9'C 109.5 . . ? H9'A C9' H9'C 109.5 . . ? H9'B C9' H9'C 109.5 . . ? C7 C10' H10D 109.5 . . ? C7 C10' H10E 109.5 . . ? H10D C10' H10E 109.5 . . ? C7 C10' H10F 109.5 . . ? H10D C10' H10F 109.5 . . ? H10E C10' H10F 109.5 . . ? C12 C11 O5 113.4(9) . . ? C12 C11 H11A 108.9 . . ? O5 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? O5 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C11 C12 N1 116.8(8) . . ? C11 C12 H12A 108.1 . . ? N1 C12 H12A 108.1 . . ? C11 C12 H12B 108.1 . . ? N1 C12 H12B 108.1 . . ? H12A C12 H12B 107.3 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 N1 118.5(8) . . ? C15 C14 H14A 107.7 . . ? N1 C14 H14A 107.7 . . ? C15 C14 H14B 107.7 . . ? N1 C14 H14B 107.7 . . ? H14A C14 H14B 107.1 . . ? C14 C15 O6 112.5(7) . . ? C14 C15 H15A 109.1 . . ? O6 C15 H15A 109.1 . . ? C14 C15 H15B 109.1 . . ? O6 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? O8 C16 O7 124.1(7) . . ? O8 C16 C17 120.7(8) . . ? O7 C16 C17 115.2(8) . . ? C20' C17 C18 136.8(18) . . ? C20' C17 C19' 112.5(15) . . ? C18 C17 C19' 28.9(15) . . ? C20' C17 C18' 112.1(15) . . ? C18 C17 C18' 83.1(16) . . ? C19' C17 C18' 109.2(14) . . ? C20' C17 C20 74.0(17) . . ? C18 C17 C20 114.9(13) . . ? C19' C17 C20 131.6(19) . . ? C18' C17 C20 38.5(15) . . ? C20' C17 C16 105.3(18) . . ? C18 C17 C16 108.9(10) . . ? C19' C17 C16 112(2) . . ? C18' C17 C16 105.6(15) . . ? C20 C17 C16 111.8(10) . . ? C20' C17 C19 34.7(16) . . ? C18 C17 C19 108.9(13) . . ? C19' C17 C19 80.8(16) . . ? C18' C17 C19 139.6(17) . . ? C20 C17 C19 105.5(13) . . ? C16 C17 C19 106.3(9) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C18' H18D 109.5 . . ? C17 C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C17 C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? C17 C19' H19D 109.5 . . ? C17 C19' H19E 109.5 . . ? H19D C19' H19E 109.5 . . ? C17 C19' H19F 109.5 . . ? H19D C19' H19F 109.5 . . ? H19E C19' H19F 109.5 . . ? C17 C20' H20D 109.5 . . ? C17 C20' H20E 109.5 . . ? H20D C20' H20E 109.5 . . ? C17 C20' H20F 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? O10 C21 O9 125.4(6) . . ? O10 C21 C22 120.4(7) . . ? O9 C21 C22 114.1(7) . . ? C24 C22 C25 112.3(11) . . ? C24 C22 C23 108.8(10) . . ? C25 C22 C23 107.0(11) . . ? C24 C22 C21 109.2(8) . . ? C25 C22 C21 109.5(8) . . ? C23 C22 C21 109.9(8) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O11 C26 O12 125.5(6) . . ? O11 C26 C27 118.9(6) . . ? O12 C26 C27 115.6(6) . . ? C30 C27 C29' 75.7(12) . . ? C30 C27 C26 109.1(10) . . ? C29' C27 C26 112.2(10) . . ? C30 C27 C28 111.3(12) . . ? C29' C27 C28 129.0(14) . . ? C26 C27 C28 112.2(12) . . ? C30 C27 C28' 132.7(13) . . ? C29' C27 C28' 109.9(11) . . ? C26 C27 C28' 111.1(9) . . ? C28 C27 C28' 28.6(11) . . ? C30 C27 C30' 36.4(11) . . ? C29' C27 C30' 110.2(11) . . ? C26 C27 C30' 105.2(9) . . ? C28 C27 C30' 80.6(13) . . ? C28' C27 C30' 108.0(10) . . ? C30 C27 C29 109.4(12) . . ? C29' C27 C29 34.1(11) . . ? C26 C27 C29 104.7(12) . . ? C28 C27 C29 109.9(12) . . ? C28' C27 C29 83.3(12) . . ? C30' C27 C29 141.2(12) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C28' H28D 109.5 . . ? C27 C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C27 C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? C27 C29' H29D 109.5 . . ? C27 C29' H29E 109.5 . . ? H29D C29' H29E 109.5 . . ? C27 C29' H29F 109.5 . . ? H29D C29' H29F 109.5 . . ? H29E C29' H29F 109.5 . . ? C27 C30' H30D 109.5 . . ? C27 C30' H30E 109.5 . . ? H30D C30' H30E 109.5 . . ? C27 C30' H30F 109.5 . . ? H30D C30' H30F 109.5 . . ? H30E C30' H30F 109.5 . . ? O13 C31 C32 108.1(6) . . ? O13 C31 H31A 110.1 . . ? C32 C31 H31A 110.1 . . ? O13 C31 H31B 110.1 . . ? C32 C31 H31B 110.1 . . ? H31A C31 H31B 108.4 . . ? N3 C32 C31 112.4(7) . . ? N3 C32 H32B 109.1 . . ? C31 C32 H32B 109.1 . . ? N3 C32 H32C 109.1 . . ? C31 C32 H32C 109.1 . . ? H32B C32 H32C 107.9 . . ? N3 C33 H33C 109.5 . . ? N3 C33 H33D 109.5 . . ? H33C C33 H33D 109.5 . . ? N3 C33 H33E 109.5 . . ? H33C C33 H33E 109.5 . . ? H33D C33 H33E 109.5 . . ? N3 C34 C35 111.7(6) . . ? N3 C34 H34A 109.3 . . ? C35 C34 H34A 109.3 . . ? N3 C34 H34B 109.3 . . ? C35 C34 H34B 109.3 . . ? H34A C34 H34B 107.9 . . ? O14 C35 C34 108.4(7) . . ? O14 C35 H35A 110.0 . . ? C34 C35 H35A 110.0 . . ? O14 C35 H35B 110.0 . . ? C34 C35 H35B 110.0 . . ? H35A C35 H35B 108.4 . . ? O16 C36 O15 124.4(7) . . ? O16 C36 C37 119.5(7) . . ? O15 C36 C37 116.1(7) . . ? C40 C37 C38' 144.5(18) . . ? C40 C37 C39' 44.3(16) . . ? C38' C37 C39' 111.3(15) . . ? C40 C37 C40' 70.0(18) . . ? C38' C37 C40' 110.9(15) . . ? C39' C37 C40' 110.7(15) . . ? C40 C37 C38 111.3(12) . . ? C38' C37 C38 66.0(17) . . ? C39' C37 C38 136.5(17) . . ? C40' C37 C38 45.8(18) . . ? C40 C37 C36 107.0(9) . . ? C38' C37 C36 106.1(17) . . ? C39' C37 C36 109.4(16) . . ? C40' C37 C36 108.3(16) . . ? C38 C37 C36 112.9(8) . . ? C40 C37 C39 110.1(12) . . ? C38' C37 C39 45.8(16) . . ? C39' C37 C39 67.6(17) . . ? C40' C37 C39 140.9(17) . . ? C38 C37 C39 106.8(11) . . ? C36 C37 C39 108.7(9) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C37 C38' H38D 109.5 . . ? C37 C38' H38E 109.5 . . ? H38D C38' H38E 109.5 . . ? C37 C38' H38F 109.5 . . ? H38D C38' H38F 109.5 . . ? H38E C38' H38F 109.5 . . ? C37 C39' H39D 109.5 . . ? C37 C39' H39E 109.5 . . ? H39D C39' H39E 109.5 . . ? C37 C39' H39F 109.5 . . ? H39D C39' H39F 109.5 . . ? H39E C39' H39F 109.5 . . ? C37 C40' H40D 109.5 . . ? C37 C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? C37 C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? O17 C41 C42 113.3(8) . . ? O17 C41 H41A 108.9 . . ? C42 C41 H41A 108.9 . . ? O17 C41 H41B 108.9 . . ? C42 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C41 C42 N4 108.9(8) . . ? C41 C42 H42A 109.9 . . ? N4 C42 H42A 109.9 . . ? C41 C42 H42B 109.9 . . ? N4 C42 H42B 109.9 . . ? H42A C42 H42B 108.3 . . ? N4 C43 H43A 109.5 . . ? N4 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N4 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N4 C44 C45 113.1(8) . . ? N4 C44 H44A 109.0 . . ? C45 C44 H44A 109.0 . . ? N4 C44 H44B 109.0 . . ? C45 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? O18 C45 C44 108.0(7) . . ? O18 C45 H45A 110.1 . . ? C44 C45 H45A 110.1 . . ? O18 C45 H45B 110.1 . . ? C44 C45 H45B 110.1 . . ? H45A C45 H45B 108.4 . . ? O20 C46 O19 124.3(6) . . ? O20 C46 C47 119.8(7) . . ? O19 C46 C47 115.9(7) . . ? C48 C47 C46 110.9(8) . . ? C48 C47 C49 110.5(11) . . ? C46 C47 C49 107.4(7) . . ? C48 C47 C50 112.2(11) . . ? C46 C47 C50 108.2(8) . . ? C49 C47 C50 107.4(10) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? O21 C51 C52 114.0(8) . . ? O21 C51 H51A 108.8 . . ? C52 C51 H51A 108.8 . . ? O21 C51 H51B 108.8 . . ? C52 C51 H51B 108.8 . . ? H51A C51 H51B 107.6 . . ? C51 C52 N5 120.5(9) . . ? C51 C52 H52A 107.2 . . ? N5 C52 H52A 107.2 . . ? C51 C52 H52B 107.2 . . ? N5 C52 H52B 107.2 . . ? H52A C52 H52B 106.8 . . ? N5 C53 H53A 109.5 . . ? N5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? N5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 N5 117.7(8) . . ? C55 C54 H54A 107.9 . . ? N5 C54 H54A 107.9 . . ? C55 C54 H54B 107.9 . . ? N5 C54 H54B 107.9 . . ? H54A C54 H54B 107.2 . . ? O22 C55 C54 117.3(8) . . ? O22 C55 H55A 108.0 . . ? C54 C55 H55A 108.0 . . ? O22 C55 H55B 108.0 . . ? C54 C55 H55B 108.0 . . ? H55A C55 H55B 107.2 . . ? O24 C56 O23 125.1(7) . . ? O24 C56 C57 120.0(8) . . ? O23 C56 C57 114.9(8) . . ? C60 C57 C58' 52.7(18) . . ? C60 C57 C59 121.5(14) . . ? C58' C57 C59 144(2) . . ? C60 C57 C60' 58.7(18) . . ? C58' C57 C60' 110.8(16) . . ? C59 C57 C60' 70.7(19) . . ? C60 C57 C59' 135(2) . . ? C58' C57 C59' 110.0(16) . . ? C59 C57 C59' 44.4(18) . . ? C60' C57 C59' 111.1(16) . . ? C60 C57 C56 112.6(10) . . ? C58' C57 C56 106(2) . . ? C59 C57 C56 107.7(11) . . ? C60' C57 C56 106.1(17) . . ? C59' C57 C56 112(2) . . ? C60 C57 C58 103.5(13) . . ? C58' C57 C58 53.8(19) . . ? C59 C57 C58 105.1(12) . . ? C60' C57 C58 148.4(17) . . ? C59' C57 C58 61.0(19) . . ? C56 C57 C58 104.9(10) . . ? 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 . . ? C57 C58' H58D 109.5 . . ? C57 C58' H58E 109.5 . . ? H58D C58' H58E 109.5 . . ? C57 C58' H58F 109.5 . . ? H58D C58' H58F 109.5 . . ? H58E C58' H58F 109.5 . . ? C57 C59' H59D 109.5 . . ? C57 C59' H59E 109.5 . . ? H59D C59' H59E 109.5 . . ? C57 C59' H59F 109.5 . . ? H59D C59' H59F 109.5 . . ? H59E C59' H59F 109.5 . . ? C57 C60' H60D 109.5 . . ? C57 C60' H60E 109.5 . . ? H60D C60' H60E 109.5 . . ? C57 C60' H60F 109.5 . . ? H60D C60' H60F 109.5 . . ? H60E C60' H60F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.367 _refine_diff_density_min -1.088 _refine_diff_density_rms 0.101 data_3 _database_code_depnum_ccdc_archive 'CCDC 910585' #TrackingRef '910585.cif' #===================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H128.50 Er Mn7 N6.50 O34' _chemical_formula_weight 2073.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.971(4) _cell_length_b 16.222(4) _cell_length_c 19.895(4) _cell_angle_alpha 97.912(3) _cell_angle_beta 91.30 _cell_angle_gamma 117.346(2) _cell_volume 4513.2(18) _cell_formula_units_Z 2 _cell_measurement_temperature 293.1500 _cell_measurement_reflns_used 13929 _cell_measurement_theta_min 2.3187 _cell_measurement_theta_max 27.5243 _exptl_crystal_description Prism _exptl_crystal_colour black _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2134 _exptl_absorpt_coefficient_mu 1.944 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6948 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293.1500 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48653 _diffrn_reflns_av_R_equivalents 0.0888 _diffrn_reflns_av_sigmaI/netI 0.1392 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 27.47 _reflns_number_total 20455 _reflns_number_gt 13263 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SIMU and DELU restraints have been used for atom groups of C51 C52 N5, C63 C64 N7, and C63' C64' N7', which restrain the anisotropic displacement parameters of adjacent atoms to be similar, and enforces that the main directions of movement of covalently bonded atoms are the same. SADI restraints have been used for atom pairs of C61 N6 and C64 N7, C62 N6 and C63 N7, C61 N6 and C64' N7', C62 N6 and C63' N7', C61 C62 and C63' C64' , which restrain the distances between the pairs to be equal within a certain standard deviation. ISOR restraints have been used for C30 and C55 atoms, which restrain the anisotropic Uij-values of the atoms to behave more isotropically. The details about these restraints have been added in the _refine_special_details section of the cif file. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20455 _refine_ls_number_parameters 1011 _refine_ls_number_restraints 37 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1057 _refine_ls_wR_factor_gt 0.1011 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.507044(15) 0.720318(15) 0.222035(11) 0.01951(6) Uani 1 1 d . . . Mn1 Mn 0.54199(5) 0.52713(5) 0.21517(3) 0.01960(16) Uani 1 1 d . . . Mn2 Mn 0.79803(5) 0.61493(5) 0.20260(3) 0.01606(15) Uani 1 1 d . . . Mn3 Mn 0.92592(5) 0.68940(5) 0.34993(3) 0.02071(17) Uani 1 1 d . . . Mn4 Mn 0.89351(5) 0.82340(5) 0.19798(3) 0.01726(16) Uani 1 1 d . . . Mn5 Mn 0.74241(5) 0.75533(5) 0.28427(3) 0.01465(15) Uani 1 1 d . . . Mn6 Mn 0.90820(5) 0.99310(5) 0.31524(3) 0.01815(16) Uani 1 1 d . . . Mn7 Mn 0.65895(5) 0.88529(5) 0.35006(4) 0.02051(17) Uani 1 1 d . . . O1 O 0.3751(2) 0.6876(3) 0.15270(17) 0.0347(9) Uani 1 1 d . . . O2 O 0.4050(4) 0.7243(5) 0.0518(2) 0.127(3) Uani 1 1 d . . . O3 O 0.3899(2) 0.6072(2) 0.26981(16) 0.0242(8) Uani 1 1 d . . . O4 O 0.4021(2) 0.4732(2) 0.25133(17) 0.0300(9) Uani 1 1 d . . . O5 O 0.5112(2) 0.5926(2) 0.15512(14) 0.0207(7) Uani 1 1 d . . . O6 O 0.6703(2) 0.5318(2) 0.17292(15) 0.0191(7) Uani 1 1 d . . . O7 O 0.5637(2) 0.4576(2) 0.27947(16) 0.0259(8) Uani 1 1 d . . . O8 O 0.5814(3) 0.5551(2) 0.37667(17) 0.0391(10) Uani 1 1 d . . . O9 O 0.8227(2) 0.5099(2) 0.20739(16) 0.0242(8) Uani 1 1 d . . . O10 O 0.8973(2) 0.5447(2) 0.31213(16) 0.0283(8) Uani 1 1 d . . . O11 O 0.8363(2) 0.6184(2) 0.09991(15) 0.0201(7) Uani 1 1 d . . . O12 O 0.9054(2) 0.7754(2) 0.10509(15) 0.0204(7) Uani 1 1 d . . . O13 O 0.9273(2) 0.7094(2) 0.23652(15) 0.0200(7) Uani 1 1 d . . . O14 O 0.9973(2) 0.8411(2) 0.39462(16) 0.0255(8) Uani 1 1 d . . . O15 O 1.0273(2) 0.9141(2) 0.20107(17) 0.0271(8) Uani 1 1 d . . . O16 O 1.0415(2) 1.0428(2) 0.26481(18) 0.0367(10) Uani 1 1 d . . . O17 O 0.9644(2) 0.9824(2) 0.39454(16) 0.0266(8) Uani 1 1 d . . . O18 O 0.7806(2) 0.9907(2) 0.36280(16) 0.0244(8) Uani 1 1 d . . . O19 O 0.8555(2) 1.0186(2) 0.23463(16) 0.0289(8) Uani 1 1 d . . . O20 O 0.8441(2) 0.9082(2) 0.14924(16) 0.0248(8) Uani 1 1 d . . . O21 O 0.7204(2) 0.8064(2) 0.36974(15) 0.0219(7) Uani 1 1 d . . . O22 O 0.5367(2) 0.7799(2) 0.33816(15) 0.0215(7) Uani 1 1 d . . . O23 O 0.6033(2) 0.9639(2) 0.32784(17) 0.0292(8) Uani 1 1 d . . . O24 O 0.5030(2) 0.8656(2) 0.23760(17) 0.0300(8) Uani 1 1 d . . . O25 O 0.6689(2) 0.8233(2) 0.24901(15) 0.0197(7) Uani 1 1 d . . . O26 O 0.5973(2) 0.6469(2) 0.27457(14) 0.0171(7) Uani 1 1 d . . . O27 O 0.77103(19) 0.7188(2) 0.19845(14) 0.0157(7) Uani 1 1 d . . . O28 O 0.7848(2) 0.6643(2) 0.31762(15) 0.0206(7) Uani 1 1 d . . . O29 O 0.8705(2) 0.8662(2) 0.28311(14) 0.0167(7) Uani 1 1 d . . . O30 O 0.8549(4) 0.6455(4) 0.4489(2) 0.0851(17) Uani 1 1 d . . . O31 O 0.9904(4) 0.6635(3) 0.4491(2) 0.0807(16) Uani 1 1 d . . . O32 O 0.9174(4) 0.6209(3) 0.5342(3) 0.0844(17) Uani 1 1 d . . . O33 O 0.5695(2) 0.7809(2) 0.12211(16) 0.0346(9) Uani 1 1 d . . . H33D H 0.5940 0.7515 0.0935 0.042 Uiso 1 1 d R . . H33E H 0.5170 0.7622 0.0994 0.042 Uiso 1 1 d R . . O34 O 0.6900(2) 0.7169(2) 0.06913(15) 0.0309(9) Uani 1 1 d . . . H34C H 0.7030 0.7007 0.1078 0.037 Uiso 1 1 d R . . H34D H 0.7358 0.7626 0.0597 0.037 Uiso 1 1 d R . . N1 N 0.4799(3) 0.4130(3) 0.1332(2) 0.0265(10) Uani 1 1 d . . . N2 N 0.9217(3) 0.6447(2) 0.47215(18) 0.0069(7) Uiso 1 1 d . . . N3 N 1.0852(3) 0.7442(3) 0.3281(2) 0.0261(10) Uani 1 1 d . . . N4 N 0.9644(3) 1.1360(3) 0.3625(2) 0.0227(9) Uani 1 1 d . . . N5 N 0.6348(3) 0.8734(3) 0.4623(2) 0.0308(10) Uani 1 1 d U . . N6 N 1.2785(7) 0.7607(6) 0.5055(4) 0.107(3) Uani 1 1 d D . . C1 C 0.3540(5) 0.7065(5) 0.0973(3) 0.058(2) Uani 1 1 d . . . C2 C 0.2545(4) 0.6964(5) 0.0841(3) 0.0429(16) Uani 1 1 d . . . C3 C 0.2626(4) 0.7914(5) 0.1040(3) 0.072(2) Uani 1 1 d . . . H3A H 0.2858 0.8142 0.1523 0.109 Uiso 1 1 calc R . . H3B H 0.2003 0.7882 0.0962 0.109 Uiso 1 1 calc R . . H3C H 0.3070 0.8345 0.0765 0.109 Uiso 1 1 calc R . . C4 C 0.1850(4) 0.6317(5) 0.1288(3) 0.059(2) Uani 1 1 d . . . H4A H 0.2094 0.6559 0.1769 0.088 Uiso 1 1 calc R . . H4B H 0.1780 0.5681 0.1167 0.088 Uiso 1 1 calc R . . H4C H 0.1233 0.6298 0.1213 0.088 Uiso 1 1 calc R . . C5 C 0.2190(4) 0.6604(5) 0.0093(3) 0.0553(19) Uani 1 1 d . . . H5A H 0.2641 0.7027 -0.0184 0.083 Uiso 1 1 calc R . . H5B H 0.1572 0.6581 0.0010 0.083 Uiso 1 1 calc R . . H5C H 0.2127 0.5971 -0.0032 0.083 Uiso 1 1 calc R . . C6 C 0.3600(3) 0.5202(4) 0.2726(2) 0.0255(12) Uani 1 1 d . . . C7 C 0.2656(3) 0.4656(4) 0.3013(3) 0.0278(12) Uani 1 1 d . . . C8 C 0.2308(5) 0.5308(4) 0.3366(4) 0.081(3) Uani 1 1 d . . . H8A H 0.1702 0.4938 0.3543 0.122 Uiso 1 1 calc R . . H8B H 0.2222 0.5671 0.3040 0.122 Uiso 1 1 calc R . . H8C H 0.2774 0.5739 0.3744 0.122 Uiso 1 1 calc R . . C9 C 0.1945(4) 0.4014(4) 0.2409(3) 0.057(2) Uani 1 1 d . . . H9A H 0.1326 0.3652 0.2570 0.086 Uiso 1 1 calc R . . H9B H 0.2163 0.3582 0.2181 0.086 Uiso 1 1 calc R . . H9C H 0.1891 0.4396 0.2086 0.086 Uiso 1 1 calc R . . C10 C 0.2755(4) 0.4032(5) 0.3491(3) 0.059(2) Uani 1 1 d . . . H10A H 0.2150 0.3685 0.3676 0.089 Uiso 1 1 calc R . . H10B H 0.3244 0.4428 0.3867 0.089 Uiso 1 1 calc R . . H10C H 0.2935 0.3586 0.3236 0.089 Uiso 1 1 calc R . . C11 C 0.4615(4) 0.5398(4) 0.0901(2) 0.0360(14) Uani 1 1 d . . . H11A H 0.5063 0.5524 0.0546 0.043 Uiso 1 1 calc R . . H11B H 0.4132 0.5585 0.0773 0.043 Uiso 1 1 calc R . . C12 C 0.4141(4) 0.4358(4) 0.0953(3) 0.0381(14) Uani 1 1 d . . . H12A H 0.3563 0.4198 0.1192 0.046 Uiso 1 1 calc R . . H12B H 0.3952 0.3978 0.0490 0.046 Uiso 1 1 calc R . . C13 C 0.4252(4) 0.3203(4) 0.1556(3) 0.0491(18) Uani 1 1 d . . . H13A H 0.3981 0.2706 0.1155 0.074 Uiso 1 1 calc R . . H13B H 0.3741 0.3212 0.1815 0.074 Uiso 1 1 calc R . . H13C H 0.4675 0.3081 0.1845 0.074 Uiso 1 1 calc R . . C14 C 0.5563(4) 0.4128(4) 0.0908(3) 0.0383(15) Uani 1 1 d . . . H14A H 0.5354 0.3487 0.0653 0.046 Uiso 1 1 calc R . . H14B H 0.5676 0.4558 0.0573 0.046 Uiso 1 1 calc R . . C15 C 0.6458(3) 0.4432(3) 0.1341(3) 0.0307(13) Uani 1 1 d . . . H15A H 0.6370 0.3971 0.1645 0.037 Uiso 1 1 calc R . . H15B H 0.6967 0.4476 0.1051 0.037 Uiso 1 1 calc R . . C16 C 0.5726(3) 0.4794(3) 0.3451(3) 0.0266(12) Uani 1 1 d . . . C17 C 0.5733(4) 0.4035(4) 0.3837(3) 0.0329(13) Uani 1 1 d . . . C18 C 0.4772(4) 0.3186(4) 0.3685(3) 0.0558(19) Uani 1 1 d . . . H18A H 0.4292 0.3349 0.3865 0.084 Uiso 1 1 calc R . . H18B H 0.4769 0.2677 0.3901 0.084 Uiso 1 1 calc R . . H18C H 0.4630 0.2979 0.3191 0.084 Uiso 1 1 calc R . . C19 C 0.6505(5) 0.3790(5) 0.3568(3) 0.0602(19) Uani 1 1 d . . . H19A H 0.6351 0.3540 0.3078 0.090 Uiso 1 1 calc R . . H19B H 0.6534 0.3316 0.3810 0.090 Uiso 1 1 calc R . . H19C H 0.7120 0.4358 0.3643 0.090 Uiso 1 1 calc R . . C20 C 0.5971(5) 0.4401(4) 0.4595(3) 0.063(2) Uani 1 1 d . . . H20A H 0.5485 0.4560 0.4771 0.095 Uiso 1 1 calc R . . H20B H 0.6589 0.4965 0.4676 0.095 Uiso 1 1 calc R . . H20C H 0.5991 0.3917 0.4829 0.095 Uiso 1 1 calc R . . C21 C 0.8639(3) 0.4929(3) 0.2558(3) 0.0253(11) Uani 1 1 d . . . C22 C 0.8734(4) 0.4023(4) 0.2394(3) 0.0348(13) Uani 1 1 d . . . C23 C 0.7810(4) 0.3217(4) 0.2032(3) 0.0545(18) Uani 1 1 d . . . H23A H 0.7308 0.3079 0.2338 0.082 Uiso 1 1 calc R . . H23B H 0.7893 0.2656 0.1902 0.082 Uiso 1 1 calc R . . H23C H 0.7635 0.3398 0.1622 0.082 Uiso 1 1 calc R . . C24 C 0.9500(4) 0.4216(4) 0.1914(3) 0.060(2) Uani 1 1 d . . . H24A H 1.0102 0.4725 0.2143 0.090 Uiso 1 1 calc R . . H24B H 0.9327 0.4402 0.1506 0.090 Uiso 1 1 calc R . . H24C H 0.9567 0.3646 0.1783 0.090 Uiso 1 1 calc R . . C25 C 0.8994(7) 0.3770(5) 0.3045(3) 0.105(4) Uani 1 1 d . . . H25A H 0.9591 0.4290 0.3271 0.157 Uiso 1 1 calc R . . H25B H 0.9068 0.3201 0.2935 0.157 Uiso 1 1 calc R . . H25C H 0.8491 0.3656 0.3348 0.157 Uiso 1 1 calc R . . C26 C 0.8745(3) 0.6899(3) 0.0736(2) 0.0198(11) Uani 1 1 d . . . C27 C 0.8912(4) 0.6815(4) -0.0016(2) 0.0292(12) Uani 1 1 d . . . C28 C 0.8864(5) 0.7577(5) -0.0344(3) 0.0555(19) Uani 1 1 d . . . H28A H 0.9363 0.8192 -0.0120 0.083 Uiso 1 1 calc R . . H28B H 0.8244 0.7552 -0.0297 0.083 Uiso 1 1 calc R . . H28C H 0.8954 0.7482 -0.0829 0.083 Uiso 1 1 calc R . . C29 C 0.8148(7) 0.5871(5) -0.0373(3) 0.116(4) Uani 1 1 d . . . H29A H 0.8237 0.5794 -0.0859 0.174 Uiso 1 1 calc R . . H29B H 0.7526 0.5838 -0.0319 0.174 Uiso 1 1 calc R . . H29C H 0.8186 0.5369 -0.0172 0.174 Uiso 1 1 calc R . . C30 C 0.9884(5) 0.6914(6) -0.0044(3) 0.088(3) Uani 1 1 d U . . H30A H 1.0346 0.7541 0.0191 0.132 Uiso 1 1 calc R . . H30B H 1.0015 0.6834 -0.0520 0.132 Uiso 1 1 calc R . . H30C H 0.9931 0.6433 0.0180 0.132 Uiso 1 1 calc R . . C31 C 1.0094(3) 0.7064(3) 0.2099(2) 0.0237(11) Uani 1 1 d . . . H31A H 1.0183 0.7271 0.1649 0.028 Uiso 1 1 calc R . . H31B H 1.0011 0.6414 0.2043 0.028 Uiso 1 1 calc R . . C32 C 1.0945(3) 0.7714(3) 0.2600(2) 0.0253(11) Uani 1 1 d . . . H32A H 1.1518 0.7711 0.2423 0.030 Uiso 1 1 calc R . . H32B H 1.1031 0.8364 0.2639 0.030 Uiso 1 1 calc R . . C33 C 1.1197(4) 0.6746(4) 0.3317(3) 0.0351(14) Uani 1 1 d . . . H33A H 1.1862 0.7015 0.3219 0.053 Uiso 1 1 calc R . . H33B H 1.0815 0.6180 0.2980 0.053 Uiso 1 1 calc R . . H33C H 1.1144 0.6578 0.3774 0.053 Uiso 1 1 calc R . . C34 C 1.1385(3) 0.8262(4) 0.3821(2) 0.0303(12) Uani 1 1 d . . . H34A H 1.2047 0.8606 0.3712 0.036 Uiso 1 1 calc R . . H34B H 1.1396 0.8039 0.4259 0.036 Uiso 1 1 calc R . . C35 C 1.0960(3) 0.8920(3) 0.3901(2) 0.0260(12) Uani 1 1 d . . . H35A H 1.1264 0.9395 0.4318 0.031 Uiso 1 1 calc R . . H35B H 1.1075 0.9254 0.3505 0.031 Uiso 1 1 calc R . . C36 C 1.0720(3) 1.0001(3) 0.2253(2) 0.0209(10) Uani 1 1 d . . . C37 C 1.1701(3) 1.0552(3) 0.1999(3) 0.0264(12) Uani 1 1 d . . . C38 C 1.2051(4) 0.9908(4) 0.1626(3) 0.0495(17) Uani 1 1 d . . . H38A H 1.1595 0.9502 0.1235 0.074 Uiso 1 1 calc R . . H38B H 1.2117 0.9517 0.1936 0.074 Uiso 1 1 calc R . . H38C H 1.2666 1.0287 0.1465 0.074 Uiso 1 1 calc R . . C39 C 1.2423(4) 1.1196(4) 0.2607(3) 0.0549(19) Uani 1 1 d . . . H39A H 1.2201 1.1619 0.2845 0.082 Uiso 1 1 calc R . . H39B H 1.3037 1.1569 0.2443 0.082 Uiso 1 1 calc R . . H39C H 1.2489 1.0811 0.2922 0.082 Uiso 1 1 calc R . . C40 C 1.1569(4) 1.1136(5) 0.1511(4) 0.065(2) Uani 1 1 d . . . H40A H 1.1352 1.1559 0.1753 0.098 Uiso 1 1 calc R . . H40B H 1.1097 1.0717 0.1132 0.098 Uiso 1 1 calc R . . H40C H 1.2173 1.1507 0.1332 0.098 Uiso 1 1 calc R . . C41 C 1.0219(4) 1.0669(4) 0.4397(3) 0.0442(16) Uani 1 1 d . . . H41A H 1.0799 1.0654 0.4566 0.053 Uiso 1 1 calc R . . H41B H 0.9872 1.0716 0.4794 0.053 Uiso 1 1 calc R . . C42 C 1.0492(4) 1.1514(4) 0.4065(3) 0.0443(16) Uani 1 1 d . . . H42A H 1.1022 1.1602 0.3785 0.053 Uiso 1 1 calc R . . H42B H 1.0698 1.2083 0.4415 0.053 Uiso 1 1 calc R . . C43 C 0.9954(4) 1.2045(3) 0.3153(3) 0.0407(15) Uani 1 1 d . . . H43A H 1.0201 1.2683 0.3412 0.061 Uiso 1 1 calc R . . H43B H 0.9415 1.1913 0.2833 0.061 Uiso 1 1 calc R . . H43C H 1.0452 1.1996 0.2899 0.061 Uiso 1 1 calc R . . C44 C 0.8930(4) 1.1477(3) 0.4035(3) 0.0335(13) Uani 1 1 d . . . H44A H 0.9056 1.2141 0.4089 0.040 Uiso 1 1 calc R . . H44B H 0.8990 1.1330 0.4495 0.040 Uiso 1 1 calc R . . C45 C 0.7943(3) 1.0851(3) 0.3711(3) 0.0359(14) Uani 1 1 d . . . H45A H 0.7480 1.0921 0.4004 0.043 Uiso 1 1 calc R . . H45B H 0.7858 1.1017 0.3262 0.043 Uiso 1 1 calc R . . C46 C 0.8386(3) 0.9803(3) 0.1724(2) 0.0214(11) Uani 1 1 d . . . C47 C 0.8076(4) 1.0294(4) 0.1232(3) 0.0330(13) Uani 1 1 d . . . C48 C 0.7867(5) 0.9762(4) 0.0500(3) 0.063(2) Uani 1 1 d . . . H48A H 0.7356 0.9119 0.0482 0.094 Uiso 1 1 calc R . . H48B H 0.8438 0.9739 0.0351 0.094 Uiso 1 1 calc R . . H48C H 0.7674 1.0086 0.0198 0.094 Uiso 1 1 calc R . . C49 C 0.7185(4) 1.0321(4) 0.1477(3) 0.0508(17) Uani 1 1 d . . . H49A H 0.7329 1.0673 0.1942 0.076 Uiso 1 1 calc R . . H49B H 0.6683 0.9677 0.1471 0.076 Uiso 1 1 calc R . . H49C H 0.6973 1.0630 0.1174 0.076 Uiso 1 1 calc R . . C50 C 0.8874(4) 1.1302(4) 0.1275(3) 0.0582(19) Uani 1 1 d . . . H50A H 0.8999 1.1631 0.1747 0.087 Uiso 1 1 calc R . . H50B H 0.8683 1.1634 0.0979 0.087 Uiso 1 1 calc R . . H50C H 0.9448 1.1286 0.1128 0.087 Uiso 1 1 calc R . . C51 C 0.7384(5) 0.7996(5) 0.4364(3) 0.0541(17) Uani 1 1 d U . . H51A H 0.8078 0.8281 0.4474 0.065 Uiso 1 1 calc R . . H51B H 0.7109 0.7322 0.4405 0.065 Uiso 1 1 calc R . . C52 C 0.7025(5) 0.8432(5) 0.4842(3) 0.0662(18) Uani 1 1 d U . . H52A H 0.7573 0.8993 0.5103 0.079 Uiso 1 1 calc R . . H52B H 0.6723 0.7994 0.5167 0.079 Uiso 1 1 calc R . . C53 C 0.6507(5) 0.9631(4) 0.5048(3) 0.063(2) Uani 1 1 d . . . H53A H 0.6392 0.9534 0.5520 0.095 Uiso 1 1 calc R . . H53B H 0.6072 0.9839 0.4869 0.095 Uiso 1 1 calc R . . H53C H 0.7162 1.0113 0.5036 0.095 Uiso 1 1 calc R . . C54 C 0.5366(4) 0.8010(5) 0.4581(3) 0.077(3) Uani 1 1 d . . . H54A H 0.5351 0.7483 0.4789 0.092 Uiso 1 1 calc R . . H54B H 0.5014 0.8274 0.4861 0.092 Uiso 1 1 calc R . . C55 C 0.4892(4) 0.7650(5) 0.3941(3) 0.074(2) Uani 1 1 d U . . H55A H 0.4521 0.6960 0.3916 0.088 Uiso 1 1 calc R . . H55B H 0.4431 0.7894 0.3905 0.088 Uiso 1 1 calc R . . C56 C 0.5347(4) 0.9389(4) 0.2816(3) 0.0302(12) Uani 1 1 d . . . C57 C 0.4906(4) 1.0051(4) 0.2812(3) 0.0428(16) Uani 1 1 d . . . C58 C 0.5459(5) 1.0947(5) 0.3309(4) 0.108(4) Uani 1 1 d . . . H58A H 0.6095 1.1293 0.3165 0.162 Uiso 1 1 calc R . . H58B H 0.5511 1.0797 0.3764 0.162 Uiso 1 1 calc R . . H58C H 0.5135 1.1334 0.3321 0.162 Uiso 1 1 calc R . . C59 C 0.3907(4) 0.9525(4) 0.3027(3) 0.0539(18) Uani 1 1 d . . . H59A H 0.3541 0.8946 0.2699 0.081 Uiso 1 1 calc R . . H59B H 0.3596 0.9925 0.3039 0.081 Uiso 1 1 calc R . . H59C H 0.3944 0.9367 0.3481 0.081 Uiso 1 1 calc R . . C60 C 0.4825(5) 1.0242(5) 0.2093(3) 0.063(2) Uani 1 1 d . . . H60A H 0.5461 1.0588 0.1949 0.094 Uiso 1 1 calc R . . H60B H 0.4490 1.0617 0.2084 0.094 Uiso 1 1 calc R . . H60C H 0.4474 0.9643 0.1781 0.094 Uiso 1 1 calc R . . C61 C 1.1456(6) 0.5955(5) 0.5082(4) 0.079(3) Uani 1 1 d D . . C62 C 1.2180(9) 0.6833(8) 0.5085(5) 0.107(5) Uani 1 1 d D . . C63 C 0.4726(12) 1.0975(12) 0.0508(9) 0.041(5) Uiso 0.329(9) 1 d PDU A 1 C64 C 0.3938(16) 1.100(2) 0.0673(15) 0.122(12) Uiso 0.329(9) 1 d PDU A 1 N7 N 0.5542(12) 1.1643(14) 0.0713(11) 0.079(7) Uiso 0.329(9) 1 d PDU A 1 C63' C 0.494(2) 1.052(2) 0.0157(16) 0.039(10) Uiso 0.171(9) 1 d PDU . 2 C64' C 0.4029(18) 1.018(2) 0.0376(16) 0.035(9) Uiso 0.171(9) 1 d PD A 2 N7' N 0.557(2) 1.135(3) 0.036(3) 0.117(19) Uiso 0.171(9) 1 d PDU 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.01567(11) 0.02436(13) 0.01873(12) 0.00013(9) 0.00388(9) 0.01037(10) Mn1 0.0184(4) 0.0174(4) 0.0186(4) -0.0019(3) 0.0050(3) 0.0058(3) Mn2 0.0155(3) 0.0143(4) 0.0170(4) -0.0014(3) 0.0035(3) 0.0068(3) Mn3 0.0215(4) 0.0243(4) 0.0187(4) -0.0004(3) 0.0021(3) 0.0137(3) Mn4 0.0142(3) 0.0152(4) 0.0189(4) -0.0018(3) 0.0045(3) 0.0050(3) Mn5 0.0137(3) 0.0136(4) 0.0155(4) -0.0019(3) 0.0029(3) 0.0065(3) Mn6 0.0194(4) 0.0144(4) 0.0198(4) -0.0008(3) 0.0025(3) 0.0082(3) Mn7 0.0177(4) 0.0184(4) 0.0247(4) -0.0023(3) 0.0049(3) 0.0093(3) O1 0.025(2) 0.054(3) 0.030(2) -0.0006(19) -0.0012(16) 0.0252(19) O2 0.081(4) 0.326(9) 0.047(3) 0.085(4) 0.037(3) 0.140(5) O3 0.0215(18) 0.022(2) 0.0261(19) 0.0016(15) 0.0101(15) 0.0076(15) O4 0.0222(19) 0.027(2) 0.038(2) 0.0005(17) 0.0138(16) 0.0097(16) O5 0.0180(17) 0.0267(19) 0.0120(16) -0.0027(14) 0.0016(13) 0.0073(15) O6 0.0177(17) 0.0139(17) 0.0190(17) -0.0054(14) 0.0045(14) 0.0038(14) O7 0.037(2) 0.0192(19) 0.0229(19) 0.0022(15) 0.0074(16) 0.0149(16) O8 0.067(3) 0.026(2) 0.0196(19) -0.0008(17) 0.0039(19) 0.019(2) O9 0.031(2) 0.0204(19) 0.0251(19) 0.0010(15) 0.0052(15) 0.0158(16) O10 0.042(2) 0.026(2) 0.0222(19) -0.0001(16) 0.0024(16) 0.0211(18) O11 0.0238(18) 0.0175(18) 0.0166(17) -0.0007(14) 0.0052(14) 0.0084(15) O12 0.0216(17) 0.0183(18) 0.0186(17) 0.0019(14) 0.0083(14) 0.0070(14) O13 0.0146(16) 0.0231(19) 0.0203(17) -0.0028(14) 0.0041(13) 0.0089(14) O14 0.0235(18) 0.0232(19) 0.030(2) -0.0014(16) 0.0025(15) 0.0125(16) O15 0.0158(17) 0.021(2) 0.037(2) -0.0015(16) 0.0102(15) 0.0032(15) O16 0.037(2) 0.022(2) 0.047(2) -0.0004(18) 0.0200(19) 0.0114(18) O17 0.034(2) 0.0199(19) 0.0247(19) -0.0040(15) -0.0035(16) 0.0140(16) O18 0.0176(17) 0.0186(18) 0.034(2) -0.0058(15) 0.0030(15) 0.0089(15) O19 0.045(2) 0.024(2) 0.0227(19) 0.0006(16) 0.0003(17) 0.0219(18) O20 0.033(2) 0.0196(19) 0.0224(18) 0.0000(15) 0.0013(15) 0.0138(16) O21 0.0252(18) 0.0250(19) 0.0166(17) -0.0038(15) 0.0014(14) 0.0146(16) O22 0.0147(16) 0.0243(19) 0.0210(18) 0.0018(15) 0.0113(14) 0.0053(14) O23 0.0237(19) 0.025(2) 0.042(2) -0.0009(17) 0.0004(17) 0.0159(16) O24 0.033(2) 0.031(2) 0.033(2) 0.0005(17) 0.0021(17) 0.0213(18) O25 0.0171(16) 0.0228(19) 0.0196(17) 0.0029(14) 0.0052(14) 0.0096(14) O26 0.0197(16) 0.0127(17) 0.0176(16) -0.0016(13) 0.0041(13) 0.0075(14) O27 0.0131(15) 0.0136(17) 0.0203(17) 0.0015(13) 0.0041(13) 0.0064(13) O28 0.0192(17) 0.0226(19) 0.0191(17) 0.0033(14) 0.0029(14) 0.0090(15) O29 0.0188(16) 0.0123(16) 0.0183(17) -0.0005(13) 0.0046(13) 0.0072(13) O30 0.106(5) 0.078(4) 0.060(3) 0.003(3) 0.025(3) 0.036(4) O31 0.113(5) 0.068(4) 0.055(3) -0.001(3) -0.012(3) 0.041(3) O32 0.095(4) 0.076(4) 0.083(4) 0.018(3) 0.013(3) 0.039(3) O33 0.038(2) 0.053(3) 0.030(2) 0.0168(19) 0.0184(17) 0.034(2) O34 0.0272(19) 0.051(2) 0.0203(18) 0.0061(17) 0.0055(15) 0.0225(18) N1 0.022(2) 0.020(2) 0.027(2) -0.0066(19) 0.0052(19) 0.0031(18) N3 0.025(2) 0.031(3) 0.025(2) -0.007(2) -0.0034(18) 0.018(2) N4 0.022(2) 0.015(2) 0.030(2) 0.0000(18) 0.0039(18) 0.0086(18) N5 0.030(2) 0.042(3) 0.023(2) -0.004(2) 0.0023(19) 0.022(2) N6 0.150(9) 0.132(8) 0.075(5) -0.023(6) -0.040(6) 0.108(8) C1 0.048(4) 0.121(6) 0.035(4) 0.018(4) 0.011(3) 0.063(5) C2 0.037(3) 0.072(5) 0.029(3) -0.009(3) -0.004(3) 0.038(3) C3 0.042(4) 0.100(6) 0.066(5) -0.034(4) -0.012(4) 0.040(4) C4 0.043(4) 0.105(6) 0.040(4) -0.009(4) 0.005(3) 0.050(4) C5 0.067(5) 0.085(5) 0.031(3) -0.006(3) -0.004(3) 0.056(4) C6 0.018(3) 0.036(3) 0.017(3) -0.003(2) -0.001(2) 0.009(2) C7 0.019(3) 0.028(3) 0.030(3) 0.003(2) 0.010(2) 0.006(2) C8 0.052(4) 0.047(4) 0.144(8) 0.014(5) 0.070(5) 0.019(4) C9 0.022(3) 0.070(5) 0.050(4) 0.013(4) 0.009(3) -0.006(3) C10 0.040(4) 0.090(5) 0.052(4) 0.042(4) 0.027(3) 0.024(4) C11 0.036(3) 0.046(4) 0.023(3) -0.012(3) -0.003(2) 0.020(3) C12 0.023(3) 0.048(4) 0.030(3) -0.008(3) -0.002(2) 0.010(3) C13 0.045(4) 0.021(3) 0.053(4) -0.004(3) 0.018(3) -0.007(3) C14 0.028(3) 0.032(3) 0.039(3) -0.017(3) 0.010(3) 0.007(3) C15 0.026(3) 0.023(3) 0.037(3) -0.011(2) 0.006(2) 0.010(2) C16 0.024(3) 0.022(3) 0.029(3) 0.006(2) 0.005(2) 0.006(2) C17 0.048(4) 0.028(3) 0.027(3) 0.009(3) 0.005(3) 0.020(3) C18 0.062(5) 0.033(4) 0.061(5) 0.028(3) 0.003(4) 0.007(3) C19 0.071(5) 0.066(5) 0.070(5) 0.026(4) 0.014(4) 0.050(4) C20 0.103(6) 0.045(4) 0.039(4) 0.011(3) -0.001(4) 0.031(4) C21 0.025(3) 0.021(3) 0.032(3) 0.006(2) 0.012(2) 0.012(2) C22 0.051(4) 0.031(3) 0.031(3) 0.000(3) 0.003(3) 0.029(3) C23 0.060(4) 0.026(3) 0.082(5) 0.001(3) 0.015(4) 0.026(3) C24 0.056(4) 0.048(4) 0.081(5) -0.015(4) 0.020(4) 0.034(4) C25 0.230(11) 0.101(7) 0.049(5) 0.001(5) -0.017(6) 0.138(8) C26 0.014(2) 0.028(3) 0.018(2) -0.004(2) 0.0004(19) 0.012(2) C27 0.043(3) 0.031(3) 0.017(3) 0.002(2) 0.009(2) 0.020(3) C28 0.081(5) 0.089(5) 0.033(3) 0.032(4) 0.033(3) 0.063(5) C29 0.206(11) 0.050(5) 0.022(4) -0.009(4) 0.004(5) 0.005(6) C30 0.095(5) 0.180(7) 0.055(4) 0.053(4) 0.048(4) 0.109(5) C31 0.019(2) 0.031(3) 0.023(3) -0.003(2) 0.003(2) 0.016(2) C32 0.015(2) 0.031(3) 0.029(3) 0.002(2) 0.006(2) 0.012(2) C33 0.040(3) 0.040(4) 0.035(3) -0.007(3) -0.005(3) 0.031(3) C34 0.024(3) 0.039(3) 0.025(3) -0.005(2) -0.006(2) 0.017(3) C35 0.024(3) 0.022(3) 0.026(3) -0.003(2) 0.002(2) 0.007(2) C36 0.022(3) 0.020(3) 0.023(3) 0.008(2) 0.006(2) 0.010(2) C37 0.020(3) 0.022(3) 0.033(3) 0.002(2) 0.006(2) 0.007(2) C38 0.033(3) 0.037(4) 0.076(5) 0.011(3) 0.029(3) 0.013(3) C39 0.025(3) 0.054(4) 0.057(4) -0.008(3) 0.004(3) -0.001(3) C40 0.042(4) 0.068(5) 0.101(6) 0.057(5) 0.029(4) 0.027(4) C41 0.054(4) 0.031(3) 0.046(4) -0.017(3) -0.028(3) 0.026(3) C42 0.030(3) 0.021(3) 0.072(5) -0.016(3) -0.015(3) 0.010(3) C43 0.053(4) 0.016(3) 0.046(4) 0.002(3) 0.020(3) 0.011(3) C44 0.031(3) 0.020(3) 0.044(3) -0.007(3) 0.011(3) 0.010(2) C45 0.021(3) 0.021(3) 0.062(4) -0.011(3) 0.003(3) 0.012(2) C46 0.019(2) 0.024(3) 0.024(3) 0.009(2) 0.008(2) 0.010(2) C47 0.040(3) 0.042(4) 0.027(3) 0.010(3) 0.009(3) 0.027(3) C48 0.121(7) 0.069(5) 0.022(3) 0.004(3) -0.007(4) 0.065(5) C49 0.040(4) 0.061(5) 0.065(5) 0.025(4) 0.003(3) 0.032(3) C50 0.048(4) 0.052(4) 0.077(5) 0.047(4) 0.017(4) 0.016(3) C51 0.076(4) 0.101(5) 0.016(3) 0.003(3) 0.008(3) 0.069(4) C52 0.086(4) 0.117(5) 0.032(3) 0.007(3) 0.004(3) 0.079(4) C53 0.076(5) 0.055(5) 0.040(4) -0.021(3) 0.018(4) 0.023(4) C54 0.040(4) 0.088(6) 0.027(4) -0.004(4) 0.010(3) -0.031(4) C55 0.038(4) 0.117(6) 0.025(3) 0.001(4) 0.014(3) 0.004(4) C56 0.027(3) 0.028(3) 0.039(3) 0.006(3) 0.011(3) 0.015(2) C57 0.038(3) 0.034(4) 0.064(4) -0.008(3) -0.010(3) 0.029(3) C58 0.106(7) 0.062(5) 0.158(8) -0.066(5) -0.086(6) 0.069(5) C59 0.048(4) 0.080(5) 0.052(4) 0.002(4) 0.012(3) 0.047(4) C60 0.058(5) 0.065(5) 0.094(6) 0.038(4) 0.020(4) 0.045(4) C61 0.116(8) 0.046(5) 0.074(6) 0.009(5) 0.001(5) 0.036(5) C62 0.193(15) 0.145(10) 0.051(5) -0.027(8) -0.043(8) 0.150(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er1 O3 2.276(3) . ? Er1 O1 2.294(3) . ? Er1 O22 2.326(3) . ? Er1 O5 2.333(3) . ? Er1 O25 2.342(3) . ? Er1 O24 2.365(3) . ? Er1 O33 2.375(3) . ? Er1 O26 2.538(3) . ? Er1 Mn7 3.3783(9) . ? Er1 Mn1 3.4124(10) . ? Mn1 O5 1.897(3) . ? Mn1 O26 1.923(3) . ? Mn1 O7 1.940(3) . ? Mn1 N1 2.117(4) . ? Mn1 O4 2.173(3) . ? Mn1 O6 2.206(3) . ? Mn2 O6 1.878(3) . ? Mn2 O9 1.931(3) . ? Mn2 O27 1.933(3) . ? Mn2 O13 1.953(3) . ? Mn2 O11 2.146(3) . ? Mn2 O28 2.365(3) . ? Mn2 Mn4 3.0207(12) . ? Mn2 Mn5 3.0860(10) . ? Mn3 O28 2.163(3) . ? Mn3 O10 2.190(3) . ? Mn3 O14 2.218(3) . ? Mn3 O13 2.323(3) . ? Mn3 O30 2.328(5) . ? Mn3 N3 2.352(4) . ? Mn3 O31 2.379(5) . ? Mn4 O29 1.850(3) . ? Mn4 O27 1.914(3) . ? Mn4 O12 1.952(3) . ? Mn4 O15 1.953(3) . ? Mn4 O20 2.188(3) . ? Mn4 O13 2.363(3) . ? Mn4 Mn5 2.8727(10) . ? Mn5 O27 1.866(3) . ? Mn5 O21 1.899(3) . ? Mn5 O29 2.014(3) . ? Mn5 O28 2.061(3) . ? Mn5 O25 2.109(3) . ? Mn5 O26 2.154(3) . ? Mn5 Mn7 3.1363(10) . ? Mn6 O17 1.866(3) . ? Mn6 O29 1.869(3) . ? Mn6 O19 1.973(3) . ? Mn6 N4 2.125(4) . ? Mn6 O16 2.221(3) . ? Mn6 O18 2.254(3) . ? Mn7 O18 1.889(3) . ? Mn7 O22 1.896(3) . ? Mn7 O23 1.947(3) . ? Mn7 O21 2.008(3) . ? Mn7 O25 2.164(3) . ? Mn7 N5 2.294(4) . ? O1 C1 1.263(6) . ? O2 C1 1.206(7) . ? O3 C6 1.275(6) . ? O4 C6 1.270(5) . ? O5 C11 1.436(5) . ? O6 C15 1.406(5) . ? O7 C16 1.293(5) . ? O8 C16 1.243(5) . ? O9 C21 1.283(6) . ? O10 C21 1.245(5) . ? O11 C26 1.234(5) . ? O12 C26 1.295(5) . ? O13 C31 1.445(5) . ? O14 C35 1.417(5) . ? O15 C36 1.255(5) . ? O16 C36 1.229(5) . ? O17 C41 1.413(6) . ? O18 C45 1.428(5) . ? O19 C46 1.269(5) . ? O20 C46 1.240(5) . ? O21 C51 1.380(6) . ? O22 C55 1.347(6) . ? O23 C56 1.287(6) . ? O24 C56 1.256(6) . ? O30 N2 1.159(6) . ? O31 N2 1.123(6) . ? O32 N2 1.337(5) . ? O33 H33D 0.9001 . ? O33 H33E 0.8422 . ? O34 H34C 0.8966 . ? O34 H34D 0.8168 . ? N1 C12 1.486(6) . ? N1 C13 1.489(6) . ? N1 C14 1.499(6) . ? N3 C32 1.472(6) . ? N3 C34 1.474(6) . ? N3 C33 1.476(6) . ? N4 C43 1.471(6) . ? N4 C44 1.484(6) . ? N4 C42 1.496(6) . ? N5 C54 1.457(6) . ? N5 C52 1.458(7) . ? N5 C53 1.486(6) . ? N6 C62 1.193(12) . ? C1 C2 1.533(7) . ? C2 C3 1.481(8) . ? C2 C5 1.515(7) . ? C2 C4 1.535(8) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.528(6) . ? C7 C8 1.507(7) . ? C7 C9 1.525(7) . ? C7 C10 1.537(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.519(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.485(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.543(7) . ? C17 C18 1.505(7) . ? C17 C20 1.513(7) . ? C17 C19 1.546(7) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.538(6) . ? C22 C24 1.512(7) . ? C22 C25 1.515(8) . ? C22 C23 1.526(8) . ? 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 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.525(6) . ? C27 C30 1.489(8) . ? C27 C28 1.504(7) . ? C27 C29 1.510(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.511(6) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.500(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.545(6) . ? C37 C38 1.516(7) . ? C37 C40 1.520(7) . ? C37 C39 1.539(7) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.489(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.495(7) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.546(7) . ? C47 C48 1.531(7) . ? C47 C49 1.532(7) . ? C47 C50 1.532(7) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.395(7) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.371(7) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.532(7) . ? C57 C58 1.501(8) . ? C57 C60 1.519(8) . ? C57 C59 1.528(8) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.360(12) . ? C63 N7 1.264(17) . ? C63 C64 1.32(3) . ? C63' N7' 1.25(2) . ? C63' C64' 1.41(2) . ? C63' C63' 1.81(6) 2_675 ? 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 O3 Er1 O1 78.06(13) . . ? O3 Er1 O22 75.65(11) . . ? O1 Er1 O22 126.42(11) . . ? O3 Er1 O5 83.90(11) . . ? O1 Er1 O5 87.29(11) . . ? O22 Er1 O5 134.14(11) . . ? O3 Er1 O25 136.93(11) . . ? O1 Er1 O25 144.32(12) . . ? O22 Er1 O25 70.46(10) . . ? O5 Er1 O25 101.15(10) . . ? O3 Er1 O24 113.60(11) . . ? O1 Er1 O24 77.15(12) . . ? O22 Er1 O24 72.13(11) . . ? O5 Er1 O24 152.99(11) . . ? O25 Er1 O24 80.41(11) . . ? O3 Er1 O33 148.56(12) . . ? O1 Er1 O33 76.29(12) . . ? O22 Er1 O33 135.00(12) . . ? O5 Er1 O33 77.05(11) . . ? O25 Er1 O33 72.09(11) . . ? O24 Er1 O33 77.88(11) . . ? O3 Er1 O26 78.97(11) . . ? O1 Er1 O26 143.91(11) . . ? O22 Er1 O26 73.08(10) . . ? O5 Er1 O26 62.84(10) . . ? O25 Er1 O26 66.41(10) . . ? O24 Er1 O26 138.10(10) . . ? O33 Er1 O26 112.85(10) . . ? O3 Er1 Mn7 107.68(8) . . ? O1 Er1 Mn7 140.39(9) . . ? O22 Er1 Mn7 32.67(7) . . ? O5 Er1 Mn7 131.88(8) . . ? O25 Er1 Mn7 39.48(7) . . ? O24 Er1 Mn7 64.51(8) . . ? O33 Er1 Mn7 103.66(9) . . ? O26 Er1 Mn7 73.60(7) . . ? O3 Er1 Mn1 69.57(8) . . ? O1 Er1 Mn1 111.09(9) . . ? O22 Er1 Mn1 102.07(8) . . ? O5 Er1 Mn1 32.09(8) . . ? O25 Er1 Mn1 92.19(8) . . ? O24 Er1 Mn1 171.76(8) . . ? O33 Er1 Mn1 103.41(8) . . ? O26 Er1 Mn1 33.83(6) . . ? Mn7 Er1 Mn1 107.42(2) . . ? O5 Mn1 O26 83.56(13) . . ? O5 Mn1 O7 175.39(13) . . ? O26 Mn1 O7 96.46(13) . . ? O5 Mn1 N1 83.94(15) . . ? O26 Mn1 N1 167.18(15) . . ? O7 Mn1 N1 96.23(15) . . ? O5 Mn1 O4 91.39(13) . . ? O26 Mn1 O4 96.60(12) . . ? O7 Mn1 O4 84.02(14) . . ? N1 Mn1 O4 86.48(14) . . ? O5 Mn1 O6 99.97(12) . . ? O26 Mn1 O6 99.79(11) . . ? O7 Mn1 O6 84.58(13) . . ? N1 Mn1 O6 79.66(13) . . ? O4 Mn1 O6 160.97(12) . . ? O5 Mn1 Er1 40.80(9) . . ? O26 Mn1 Er1 47.28(9) . . ? O7 Mn1 Er1 137.20(9) . . ? N1 Mn1 Er1 121.74(12) . . ? O4 Mn1 Er1 79.78(9) . . ? O6 Mn1 Er1 118.65(8) . . ? O6 Mn2 O9 90.37(14) . . ? O6 Mn2 O27 88.75(13) . . ? O9 Mn2 O27 178.89(13) . . ? O6 Mn2 O13 175.03(13) . . ? O9 Mn2 O13 94.10(13) . . ? O27 Mn2 O13 86.75(13) . . ? O6 Mn2 O11 92.09(12) . . ? O9 Mn2 O11 90.64(12) . . ? O27 Mn2 O11 90.08(12) . . ? O13 Mn2 O11 90.02(12) . . ? O6 Mn2 O28 100.21(11) . . ? O9 Mn2 O28 103.08(12) . . ? O27 Mn2 O28 76.41(11) . . ? O13 Mn2 O28 76.69(11) . . ? O11 Mn2 O28 161.40(12) . . ? O6 Mn2 Mn4 124.71(10) . . ? O9 Mn2 Mn4 143.01(10) . . ? O27 Mn2 Mn4 38.02(8) . . ? O13 Mn2 Mn4 51.44(9) . . ? O11 Mn2 Mn4 78.01(8) . . ? O28 Mn2 Mn4 83.50(8) . . ? O6 Mn2 Mn5 90.85(9) . . ? O9 Mn2 Mn5 144.40(10) . . ? O27 Mn2 Mn5 34.95(8) . . ? O13 Mn2 Mn5 84.26(9) . . ? O11 Mn2 Mn5 124.85(9) . . ? O28 Mn2 Mn5 41.87(8) . . ? Mn4 Mn2 Mn5 56.11(2) . . ? O28 Mn3 O10 94.13(12) . . ? O28 Mn3 O14 102.66(12) . . ? O10 Mn3 O14 163.15(13) . . ? O28 Mn3 O13 73.87(11) . . ? O10 Mn3 O13 86.65(11) . . ? O14 Mn3 O13 96.62(11) . . ? O28 Mn3 O30 81.28(17) . . ? O10 Mn3 O30 91.11(15) . . ? O14 Mn3 O30 92.75(15) . . ? O13 Mn3 O30 154.81(17) . . ? O28 Mn3 N3 148.81(13) . . ? O10 Mn3 N3 90.03(13) . . ? O14 Mn3 N3 74.91(13) . . ? O13 Mn3 N3 75.54(12) . . ? O30 Mn3 N3 129.59(18) . . ? O28 Mn3 O31 132.40(17) . . ? O10 Mn3 O31 82.44(14) . . ? O14 Mn3 O31 87.16(14) . . ? O13 Mn3 O31 152.04(16) . . ? O30 Mn3 O31 51.51(19) . . ? N3 Mn3 O31 78.79(18) . . ? O29 Mn4 O27 84.11(12) . . ? O29 Mn4 O12 174.49(13) . . ? O27 Mn4 O12 92.02(12) . . ? O29 Mn4 O15 98.31(13) . . ? O27 Mn4 O15 169.36(14) . . ? O12 Mn4 O15 86.21(13) . . ? O29 Mn4 O20 91.70(12) . . ? O27 Mn4 O20 96.19(13) . . ? O12 Mn4 O20 84.80(12) . . ? O15 Mn4 O20 94.10(14) . . ? O29 Mn4 O13 94.23(12) . . ? O27 Mn4 O13 76.39(11) . . ? O12 Mn4 O13 88.65(12) . . ? O15 Mn4 O13 93.07(13) . . ? O20 Mn4 O13 169.94(11) . . ? O29 Mn4 Mn5 44.20(9) . . ? O27 Mn4 Mn5 39.91(8) . . ? O12 Mn4 Mn5 131.86(9) . . ? O15 Mn4 Mn5 141.30(10) . . ? O20 Mn4 Mn5 95.94(9) . . ? O13 Mn4 Mn5 82.78(7) . . ? O29 Mn4 Mn2 99.03(9) . . ? O27 Mn4 Mn2 38.47(8) . . ? O12 Mn4 Mn2 80.17(9) . . ? O15 Mn4 Mn2 130.99(10) . . ? O20 Mn4 Mn2 130.62(9) . . ? O13 Mn4 Mn2 40.25(7) . . ? Mn5 Mn4 Mn2 63.09(2) . . ? O27 Mn5 O21 173.69(14) . . ? O27 Mn5 O29 80.98(12) . . ? O21 Mn5 O29 93.83(13) . . ? O27 Mn5 O28 85.92(12) . . ? O21 Mn5 O28 98.50(13) . . ? O29 Mn5 O28 99.09(12) . . ? O27 Mn5 O25 95.54(12) . . ? O21 Mn5 O25 81.13(12) . . ? O29 Mn5 O25 93.52(12) . . ? O28 Mn5 O25 167.37(12) . . ? O27 Mn5 O26 96.66(12) . . ? O21 Mn5 O26 87.91(12) . . ? O29 Mn5 O26 170.81(12) . . ? O28 Mn5 O26 89.56(12) . . ? O25 Mn5 O26 77.81(12) . . ? O27 Mn5 Mn4 41.15(9) . . ? O21 Mn5 Mn4 133.60(10) . . ? O29 Mn5 Mn4 39.84(8) . . ? O28 Mn5 Mn4 92.92(9) . . ? O25 Mn5 Mn4 96.42(8) . . ? O26 Mn5 Mn4 137.24(8) . . ? O27 Mn5 Mn2 36.40(9) . . ? O21 Mn5 Mn2 148.46(10) . . ? O29 Mn5 Mn2 93.34(8) . . ? O28 Mn5 Mn2 50.01(8) . . ? O25 Mn5 Mn2 128.97(8) . . ? O26 Mn5 Mn2 89.85(8) . . ? Mn4 Mn5 Mn2 60.80(2) . . ? O27 Mn5 Mn7 138.21(9) . . ? O21 Mn5 Mn7 37.82(10) . . ? O29 Mn5 Mn7 92.06(8) . . ? O28 Mn5 Mn7 135.81(9) . . ? O25 Mn5 Mn7 43.48(8) . . ? O26 Mn5 Mn7 83.78(8) . . ? Mn4 Mn5 Mn7 120.86(3) . . ? Mn2 Mn5 Mn7 171.09(3) . . ? O17 Mn6 O29 88.71(13) . . ? O17 Mn6 O19 174.09(14) . . ? O29 Mn6 O19 97.10(13) . . ? O17 Mn6 N4 83.22(15) . . ? O29 Mn6 N4 171.66(15) . . ? O19 Mn6 N4 90.93(15) . . ? O17 Mn6 O16 93.15(15) . . ? O29 Mn6 O16 93.59(12) . . ? O19 Mn6 O16 85.42(15) . . ? N4 Mn6 O16 84.78(13) . . ? O17 Mn6 O18 95.37(13) . . ? O29 Mn6 O18 103.60(12) . . ? O19 Mn6 O18 84.35(13) . . ? N4 Mn6 O18 79.36(13) . . ? O16 Mn6 O18 160.94(13) . . ? O18 Mn7 O22 179.43(14) . . ? O18 Mn7 O23 90.21(14) . . ? O22 Mn7 O23 89.69(14) . . ? O18 Mn7 O21 88.24(13) . . ? O22 Mn7 O21 91.88(13) . . ? O23 Mn7 O21 177.41(14) . . ? O18 Mn7 O25 97.76(12) . . ? O22 Mn7 O25 82.81(12) . . ? O23 Mn7 O25 100.78(13) . . ? O21 Mn7 O25 77.38(12) . . ? O18 Mn7 N5 98.67(15) . . ? O22 Mn7 N5 80.81(14) . . ? O23 Mn7 N5 104.31(15) . . ? O21 Mn7 N5 77.99(13) . . ? O25 Mn7 N5 149.80(14) . . ? O18 Mn7 Mn5 90.80(9) . . ? O22 Mn7 Mn5 89.62(9) . . ? O23 Mn7 Mn5 142.56(10) . . ? O21 Mn7 Mn5 35.44(8) . . ? O25 Mn7 Mn5 42.09(8) . . ? N5 Mn7 Mn5 112.51(11) . . ? O18 Mn7 Er1 139.08(10) . . ? O22 Mn7 Er1 41.48(9) . . ? O23 Mn7 Er1 86.45(10) . . ? O21 Mn7 Er1 93.37(9) . . ? O25 Mn7 Er1 43.48(8) . . ? N5 Mn7 Er1 121.67(11) . . ? Mn5 Mn7 Er1 68.90(2) . . ? C1 O1 Er1 139.4(4) . . ? C6 O3 Er1 137.3(3) . . ? C6 O4 Mn1 127.0(3) . . ? C11 O5 Mn1 116.9(3) . . ? C11 O5 Er1 130.3(3) . . ? Mn1 O5 Er1 107.11(13) . . ? C15 O6 Mn2 119.6(3) . . ? C15 O6 Mn1 108.3(3) . . ? Mn2 O6 Mn1 128.99(14) . . ? C16 O7 Mn1 125.7(3) . . ? C21 O9 Mn2 130.4(3) . . ? C21 O10 Mn3 132.4(3) . . ? C26 O11 Mn2 125.3(3) . . ? C26 O12 Mn4 130.7(3) . . ? C31 O13 Mn2 122.6(3) . . ? C31 O13 Mn3 108.9(3) . . ? Mn2 O13 Mn3 99.53(12) . . ? C31 O13 Mn4 113.7(3) . . ? Mn2 O13 Mn4 88.31(12) . . ? Mn3 O13 Mn4 122.66(12) . . ? C35 O14 Mn3 117.2(3) . . ? C36 O15 Mn4 131.5(3) . . ? C36 O16 Mn6 131.3(3) . . ? C41 O17 Mn6 116.6(3) . . ? C45 O18 Mn7 122.5(3) . . ? C45 O18 Mn6 106.1(3) . . ? Mn7 O18 Mn6 124.33(15) . . ? C46 O19 Mn6 131.7(3) . . ? C46 O20 Mn4 131.2(3) . . ? C51 O21 Mn5 133.7(3) . . ? C51 O21 Mn7 119.6(3) . . ? Mn5 O21 Mn7 106.74(15) . . ? C55 O22 Mn7 115.9(3) . . ? C55 O22 Er1 137.9(3) . . ? Mn7 O22 Er1 105.85(13) . . ? C56 O23 Mn7 125.4(3) . . ? C56 O24 Er1 137.6(3) . . ? Mn5 O25 Mn7 94.43(12) . . ? Mn5 O25 Er1 111.92(13) . . ? Mn7 O25 Er1 97.04(11) . . ? Mn1 O26 Mn5 127.25(14) . . ? Mn1 O26 Er1 98.89(12) . . ? Mn5 O26 Er1 103.43(11) . . ? Mn5 O27 Mn4 98.93(13) . . ? Mn5 O27 Mn2 108.65(14) . . ? Mn4 O27 Mn2 103.50(13) . . ? Mn5 O28 Mn3 128.96(15) . . ? Mn5 O28 Mn2 88.12(11) . . ? Mn3 O28 Mn2 92.44(11) . . ? Mn4 O29 Mn6 123.08(16) . . ? Mn4 O29 Mn5 95.96(13) . . ? Mn6 O29 Mn5 127.78(15) . . ? N2 O30 Mn3 91.4(3) . . ? N2 O31 Mn3 89.6(4) . . ? Er1 O33 H33D 120.1 . . ? Er1 O33 H33E 96.6 . . ? H33D O33 H33E 98.8 . . ? H34C O34 H34D 111.3 . . ? C12 N1 C13 109.4(4) . . ? C12 N1 C14 111.4(4) . . ? C13 N1 C14 111.0(4) . . ? C12 N1 Mn1 102.8(3) . . ? C13 N1 Mn1 113.3(3) . . ? C14 N1 Mn1 108.7(3) . . ? O31 N2 O30 127.4(5) . . ? O31 N2 O32 116.2(5) . . ? O30 N2 O32 116.4(5) . . ? C32 N3 C34 111.7(4) . . ? C32 N3 C33 110.1(4) . . ? C34 N3 C33 109.1(4) . . ? C32 N3 Mn3 107.7(3) . . ? C34 N3 Mn3 104.6(3) . . ? C33 N3 Mn3 113.5(3) . . ? C43 N4 C44 109.1(4) . . ? C43 N4 C42 108.7(4) . . ? C44 N4 C42 111.8(4) . . ? C43 N4 Mn6 114.9(3) . . ? C44 N4 Mn6 109.3(3) . . ? C42 N4 Mn6 103.0(3) . . ? C54 N5 C52 113.4(6) . . ? C54 N5 C53 112.0(5) . . ? C52 N5 C53 111.4(5) . . ? C54 N5 Mn7 102.7(3) . . ? C52 N5 Mn7 103.3(3) . . ? C53 N5 Mn7 113.5(4) . . ? O2 C1 O1 123.3(6) . . ? O2 C1 C2 118.1(6) . . ? O1 C1 C2 118.3(5) . . ? C3 C2 C5 110.1(5) . . ? C3 C2 C1 106.7(5) . . ? C5 C2 C1 110.3(5) . . ? C3 C2 C4 107.6(5) . . ? C5 C2 C4 110.7(5) . . ? C1 C2 C4 111.4(5) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O4 C6 O3 124.6(4) . . ? O4 C6 C7 116.0(5) . . ? O3 C6 C7 119.4(4) . . ? C8 C7 C9 109.1(5) . . ? C8 C7 C6 111.4(4) . . ? C9 C7 C6 106.8(4) . . ? C8 C7 C10 111.7(5) . . ? C9 C7 C10 108.0(5) . . ? C6 C7 C10 109.7(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O5 C11 C12 108.4(4) . . ? O5 C11 H11A 110.0 . . ? C12 C11 H11A 110.0 . . ? O5 C11 H11B 110.0 . . ? C12 C11 H11B 110.0 . . ? H11A C11 H11B 108.4 . . ? N1 C12 C11 110.4(4) . . ? N1 C12 H12A 109.6 . . ? C11 C12 H12A 109.6 . . ? N1 C12 H12B 109.6 . . ? C11 C12 H12B 109.6 . . ? H12A C12 H12B 108.1 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 N1 111.1(4) . . ? C15 C14 H14A 109.4 . . ? N1 C14 H14A 109.4 . . ? C15 C14 H14B 109.4 . . ? N1 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? O6 C15 C14 108.1(4) . . ? O6 C15 H15A 110.1 . . ? C14 C15 H15A 110.1 . . ? O6 C15 H15B 110.1 . . ? C14 C15 H15B 110.1 . . ? H15A C15 H15B 108.4 . . ? O8 C16 O7 124.7(5) . . ? O8 C16 C17 120.8(5) . . ? O7 C16 C17 114.5(4) . . ? C18 C17 C20 111.4(5) . . ? C18 C17 C16 107.7(5) . . ? C20 C17 C16 110.7(4) . . ? C18 C17 C19 110.4(5) . . ? C20 C17 C19 108.9(5) . . ? C16 C17 C19 107.6(4) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O10 C21 O9 125.0(4) . . ? O10 C21 C22 119.9(5) . . ? O9 C21 C22 115.2(4) . . ? C24 C22 C25 111.0(6) . . ? C24 C22 C23 108.5(5) . . ? C25 C22 C23 110.1(6) . . ? C24 C22 C21 106.8(4) . . ? C25 C22 C21 110.0(5) . . ? C23 C22 C21 110.3(5) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O11 C26 O12 125.5(4) . . ? O11 C26 C27 119.9(4) . . ? O12 C26 C27 114.6(4) . . ? C30 C27 C28 108.6(5) . . ? C30 C27 C29 113.4(6) . . ? C28 C27 C29 108.8(5) . . ? C30 C27 C26 106.3(4) . . ? C28 C27 C26 112.4(4) . . ? C29 C27 C26 107.5(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O13 C31 C32 107.8(3) . . ? O13 C31 H31A 110.1 . . ? C32 C31 H31A 110.1 . . ? O13 C31 H31B 110.1 . . ? C32 C31 H31B 110.1 . . ? H31A C31 H31B 108.5 . . ? N3 C32 C31 112.6(4) . . ? N3 C32 H32A 109.1 . . ? C31 C32 H32A 109.1 . . ? N3 C32 H32B 109.1 . . ? C31 C32 H32B 109.1 . . ? H32A C32 H32B 107.8 . . ? N3 C33 H33A 109.5 . . ? N3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N3 C34 C35 112.2(4) . . ? N3 C34 H34A 109.2 . . ? C35 C34 H34A 109.2 . . ? N3 C34 H34B 109.2 . . ? C35 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? O14 C35 C34 110.1(4) . . ? O14 C35 H35A 109.6 . . ? C34 C35 H35A 109.6 . . ? O14 C35 H35B 109.6 . . ? C34 C35 H35B 109.6 . . ? H35A C35 H35B 108.2 . . ? O16 C36 O15 124.8(4) . . ? O16 C36 C37 119.0(4) . . ? O15 C36 C37 116.1(4) . . ? C38 C37 C40 109.4(5) . . ? C38 C37 C39 109.4(5) . . ? C40 C37 C39 110.5(5) . . ? C38 C37 C36 112.4(4) . . ? C40 C37 C36 105.6(4) . . ? C39 C37 C36 109.5(4) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O17 C41 C42 112.2(4) . . ? O17 C41 H41A 109.2 . . ? C42 C41 H41A 109.2 . . ? O17 C41 H41B 109.2 . . ? C42 C41 H41B 109.2 . . ? H41A C41 H41B 107.9 . . ? C41 C42 N4 107.8(4) . . ? C41 C42 H42A 110.2 . . ? N4 C42 H42A 110.2 . . ? C41 C42 H42B 110.2 . . ? N4 C42 H42B 110.2 . . ? H42A C42 H42B 108.5 . . ? N4 C43 H43A 109.5 . . ? N4 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N4 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N4 C44 C45 111.9(4) . . ? N4 C44 H44A 109.2 . . ? C45 C44 H44A 109.2 . . ? N4 C44 H44B 109.2 . . ? C45 C44 H44B 109.2 . . ? H44A C44 H44B 107.9 . . ? O18 C45 C44 107.1(4) . . ? O18 C45 H45A 110.3 . . ? C44 C45 H45A 110.3 . . ? O18 C45 H45B 110.3 . . ? C44 C45 H45B 110.3 . . ? H45A C45 H45B 108.6 . . ? O20 C46 O19 125.6(5) . . ? O20 C46 C47 119.1(4) . . ? O19 C46 C47 115.4(4) . . ? C48 C47 C49 110.1(5) . . ? C48 C47 C50 110.6(5) . . ? C49 C47 C50 109.3(5) . . ? C48 C47 C46 111.0(4) . . ? C49 C47 C46 107.7(4) . . ? C50 C47 C46 108.0(5) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? O21 C51 C52 114.3(5) . . ? O21 C51 H51A 108.7 . . ? C52 C51 H51A 108.7 . . ? O21 C51 H51B 108.7 . . ? C52 C51 H51B 108.7 . . ? H51A C51 H51B 107.6 . . ? C51 C52 N5 120.4(5) . . ? C51 C52 H52A 107.2 . . ? N5 C52 H52A 107.2 . . ? C51 C52 H52B 107.2 . . ? N5 C52 H52B 107.2 . . ? H52A C52 H52B 106.9 . . ? N5 C53 H53A 109.5 . . ? N5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? N5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 N5 116.4(5) . . ? C55 C54 H54A 108.2 . . ? N5 C54 H54A 108.2 . . ? C55 C54 H54B 108.2 . . ? N5 C54 H54B 108.2 . . ? H54A C54 H54B 107.3 . . ? O22 C55 C54 120.8(5) . . ? O22 C55 H55A 107.1 . . ? C54 C55 H55A 107.1 . . ? O22 C55 H55B 107.1 . . ? C54 C55 H55B 107.1 . . ? H55A C55 H55B 106.8 . . ? O24 C56 O23 124.5(5) . . ? O24 C56 C57 119.1(5) . . ? O23 C56 C57 116.4(5) . . ? C58 C57 C60 111.7(6) . . ? C58 C57 C59 109.3(6) . . ? C60 C57 C59 108.4(5) . . ? C58 C57 C56 111.3(5) . . ? C60 C57 C56 109.7(5) . . ? C59 C57 C56 106.3(5) . . ? 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 . . ? N6 C62 C61 176.0(11) . . ? N7 C63 C64 123(2) . . ? N7' C63' C64' 122(2) . . ? N7' C63' C63' 130(4) . 2_675 ? C64' C63' C63' 105(3) . 2_675 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.368 _refine_diff_density_min -1.934 _refine_diff_density_rms 0.136