# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_yu72_0m _database_code_depnum_ccdc_archive 'CCDC 876541' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H34 N8 O2' _chemical_formula_sum 'C32 H34 N8 O2' _chemical_formula_weight 562.67 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2090(3) _cell_length_b 15.6603(5) _cell_length_c 19.1412(6) _cell_angle_alpha 77.598(2) _cell_angle_beta 80.191(2) _cell_angle_gamma 73.079(2) _cell_volume 2840.30(15) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9980 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.19 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9697 _exptl_absorpt_correction_T_max 0.9897 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 49543 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0600 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _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 1.91 _diffrn_reflns_theta_max 28.35 _reflns_number_total 14069 _reflns_number_gt 9241 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2008)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.4623P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14069 _refine_ls_number_parameters 765 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0921 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1295 _refine_ls_wR_factor_gt 0.1133 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.260 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.66503(16) 0.60097(9) 0.37204(7) 0.0267(4) Uani 1 1 d D . . H1 H 0.7177 0.6022 0.4040 0.032 Uiso 1 1 d D . . O2 O 0.47603(14) 0.41812(9) 0.12347(8) 0.0267(3) Uani 1 1 d D . . H2 H 0.5680 0.4231 0.1292 0.032 Uiso 1 1 d D . . O3 O -0.10056(15) 0.19410(9) 0.50271(7) 0.0244(3) Uani 1 1 d D . . H3 H -0.0330 0.2007 0.4682 0.029 Uiso 1 1 d D . . O4 O -0.15267(14) 0.05211(10) 0.82567(7) 0.0240(3) Uani 1 1 d D . . H4 H -0.2443 0.0615 0.8142 0.029 Uiso 1 1 d D . . N1 N 0.77354(18) 0.43001(11) 0.56777(9) 0.0218(4) Uani 1 1 d . . . N2 N 0.74338(17) 0.48316(11) 0.50513(9) 0.0189(4) Uani 1 1 d . . . N3 N 0.78985(18) 0.55763(11) 0.48758(9) 0.0202(4) Uani 1 1 d . . . N4 N 0.2583(2) 0.38666(12) 0.03637(9) 0.0286(4) Uani 1 1 d . . . N5 N 0.22458(18) 0.40069(11) 0.10424(9) 0.0221(4) Uani 1 1 d . . . N6 N 0.17365(19) 0.33955(11) 0.15186(10) 0.0264(4) Uani 1 1 d . . . N7 N 0.57188(18) 0.52540(11) 0.21753(9) 0.0210(4) Uani 1 1 d . . . N8 N 0.73809(18) 0.39968(12) 0.13312(9) 0.0239(4) Uani 1 1 d . . . N9 N 0.14088(19) 0.16701(11) 0.42663(9) 0.0225(4) Uani 1 1 d . . . N10 N 0.18129(18) 0.09149(11) 0.47479(9) 0.0216(4) Uani 1 1 d . . . N11 N 0.31384(18) 0.04623(12) 0.46692(10) 0.0244(4) Uani 1 1 d . . . N12 N 0.23695(19) -0.07532(12) 0.81820(9) 0.0256(4) Uani 1 1 d . . . N13 N 0.13183(17) -0.00584(11) 0.83351(9) 0.0189(4) Uani 1 1 d . . . N14 N 0.09742(19) 0.00207(12) 0.90257(9) 0.0259(4) Uani 1 1 d . . . N15 N -0.32416(17) 0.13481(11) 0.69339(9) 0.0206(4) Uani 1 1 d . . . N16 N -0.42370(19) 0.05083(13) 0.82866(10) 0.0274(4) Uani 1 1 d . . . C1 C 0.6299(2) 0.52095(13) 0.39445(11) 0.0198(4) Uani 1 1 d . . . C2 C 0.6664(2) 0.46176(13) 0.45836(11) 0.0192(4) Uani 1 1 d . . . C3 C 0.6271(2) 0.38134(13) 0.47916(11) 0.0208(4) Uani 1 1 d . . . H3C H 0.6529 0.3424 0.5228 0.025 Uiso 1 1 calc R . . C4 C 0.5507(2) 0.35742(13) 0.43688(11) 0.0222(5) Uani 1 1 d . . . C5 C 0.5147(2) 0.41620(14) 0.37330(11) 0.0224(5) Uani 1 1 d . . . H5A H 0.4627 0.4003 0.3438 0.027 Uiso 1 1 calc R . . C6 C 0.5521(2) 0.49744(13) 0.35148(11) 0.0209(4) Uani 1 1 d . . . C7 C 0.5045(2) 0.56035(14) 0.28355(11) 0.0226(5) Uani 1 1 d . . . H7A H 0.4036 0.5709 0.2854 0.027 Uiso 1 1 calc R . . H7B H 0.5231 0.6195 0.2817 0.027 Uiso 1 1 calc R . . C8 C 0.5075(2) 0.58444(14) 0.15489(11) 0.0225(5) Uani 1 1 d . . . H8A H 0.5696 0.5720 0.1104 0.027 Uiso 1 1 calc R . . H8B H 0.4951 0.6485 0.1584 0.027 Uiso 1 1 calc R . . C9 C 0.3701(2) 0.57053(13) 0.14977(11) 0.0205(4) Uani 1 1 d . . . C10 C 0.3641(2) 0.48857(13) 0.13270(11) 0.0212(4) Uani 1 1 d . . . C11 C 0.2351(2) 0.48190(14) 0.12425(11) 0.0214(5) Uani 1 1 d . . . C12 C 0.1163(2) 0.55095(14) 0.13240(11) 0.0233(5) Uani 1 1 d . . . H12B H 0.0308 0.5435 0.1253 0.028 Uiso 1 1 calc R . . C13 C 0.1204(2) 0.63079(14) 0.15082(11) 0.0241(5) Uani 1 1 d . . . C14 C 0.2494(2) 0.63812(14) 0.15910(11) 0.0223(5) Uani 1 1 d . . . H14B H 0.2549 0.6923 0.1718 0.027 Uiso 1 1 calc R . . C15 C 0.8459(2) 0.47367(13) 0.59398(11) 0.0202(4) Uani 1 1 d . . . C16 C 0.9054(2) 0.45122(15) 0.65873(11) 0.0254(5) Uani 1 1 d . . . H16A H 0.8971 0.3988 0.6930 0.031 Uiso 1 1 calc R . . C17 C 0.9758(2) 0.50810(15) 0.67028(12) 0.0271(5) Uani 1 1 d . . . H17A H 1.0175 0.4946 0.7135 0.032 Uiso 1 1 calc R . . C18 C 0.9885(2) 0.58672(14) 0.61953(12) 0.0258(5) Uani 1 1 d . . . H18A H 1.0391 0.6240 0.6296 0.031 Uiso 1 1 calc R . . C19 C 0.9301(2) 0.61064(14) 0.55653(12) 0.0237(5) Uani 1 1 d . . . H19A H 0.9388 0.6635 0.5229 0.028 Uiso 1 1 calc R . . C20 C 0.8563(2) 0.55310(13) 0.54380(11) 0.0198(4) Uani 1 1 d . . . C21 C 0.2260(2) 0.30790(14) 0.03980(12) 0.0251(5) Uani 1 1 d . . . C22 C 0.2350(3) 0.25852(16) -0.01524(13) 0.0357(6) Uani 1 1 d . . . H22A H 0.2716 0.2775 -0.0633 0.043 Uiso 1 1 calc R . . C23 C 0.1889(3) 0.18234(15) 0.00366(14) 0.0359(6) Uani 1 1 d . . . H23A H 0.1925 0.1481 -0.0323 0.043 Uiso 1 1 calc R . . C24 C 0.1361(3) 0.15281(15) 0.07497(15) 0.0365(6) Uani 1 1 d . . . H24A H 0.1046 0.0995 0.0855 0.044 Uiso 1 1 calc R . . C25 C 0.1291(3) 0.19852(15) 0.12915(14) 0.0349(6) Uani 1 1 d . . . H25A H 0.0953 0.1775 0.1772 0.042 Uiso 1 1 calc R . . C26 C 0.1742(2) 0.27857(14) 0.11071(12) 0.0244(5) Uani 1 1 d . . . C27 C 0.5062(2) 0.27078(14) 0.46038(12) 0.0292(5) Uani 1 1 d . . . H27A H 0.4664 0.2662 0.5109 0.044 Uiso 1 1 calc R . . H27B H 0.5863 0.2188 0.4550 0.044 Uiso 1 1 calc R . . H27C H 0.4372 0.2710 0.4305 0.044 Uiso 1 1 calc R . . C28 C -0.0075(2) 0.70706(16) 0.16075(13) 0.0338(6) Uani 1 1 d . . . H28A H -0.0877 0.6900 0.1523 0.051 Uiso 1 1 calc R . . H28B H 0.0023 0.7617 0.1265 0.051 Uiso 1 1 calc R . . H28C H -0.0202 0.7191 0.2100 0.051 Uiso 1 1 calc R . . C29 C 0.7207(2) 0.51455(15) 0.20893(12) 0.0260(5) Uani 1 1 d . . . H29A H 0.7595 0.4759 0.2527 0.031 Uiso 1 1 calc R . . H29B H 0.7383 0.5746 0.2039 0.031 Uiso 1 1 calc R . . C30 C 0.7932(2) 0.47215(15) 0.14368(11) 0.0260(5) Uani 1 1 d . . . H30A H 0.7844 0.5200 0.1002 0.031 Uiso 1 1 calc R . . H30B H 0.8925 0.4471 0.1491 0.031 Uiso 1 1 calc R . . C31 C 0.7644(2) 0.32313(15) 0.19329(12) 0.0301(5) Uani 1 1 d . . . H31A H 0.7101 0.3416 0.2376 0.045 Uiso 1 1 calc R . . H31B H 0.8626 0.3046 0.1994 0.045 Uiso 1 1 calc R . . H31C H 0.7379 0.2722 0.1830 0.045 Uiso 1 1 calc R . . C32 C 0.8022(3) 0.37103(16) 0.06409(12) 0.0327(6) Uani 1 1 d . . . H32A H 0.7797 0.4224 0.0247 0.049 Uiso 1 1 calc R . . H32B H 0.7673 0.3217 0.0573 0.049 Uiso 1 1 calc R . . H32C H 0.9025 0.3499 0.0643 0.049 Uiso 1 1 calc R . . C33 C -0.0489(2) 0.11137(13) 0.54327(11) 0.0202(4) Uani 1 1 d . . . C34 C 0.0869(2) 0.05989(13) 0.53154(11) 0.0205(4) Uani 1 1 d . . . C35 C 0.1348(2) -0.02453(13) 0.57410(11) 0.0219(5) Uani 1 1 d . . . H35A H 0.2273 -0.0589 0.5645 0.026 Uiso 1 1 calc R . . C36 C 0.0489(2) -0.05837(13) 0.62987(11) 0.0218(5) Uani 1 1 d . . . C37 C -0.0861(2) -0.00585(13) 0.64224(11) 0.0215(5) Uani 1 1 d . . . H37A H -0.1459 -0.0285 0.6807 0.026 Uiso 1 1 calc R . . C38 C -0.1364(2) 0.07793(13) 0.60067(11) 0.0206(4) Uani 1 1 d . . . C39 C -0.2834(2) 0.13199(14) 0.61643(11) 0.0223(5) Uani 1 1 d . . . H39A H -0.2947 0.1947 0.5895 0.027 Uiso 1 1 calc R . . H39B H -0.3456 0.1050 0.5991 0.027 Uiso 1 1 calc R . . C40 C -0.2714(2) 0.20063(14) 0.71662(12) 0.0235(5) Uani 1 1 d . . . H40A H -0.3205 0.2129 0.7642 0.028 Uiso 1 1 calc R . . H40B H -0.2905 0.2583 0.6819 0.028 Uiso 1 1 calc R . . C41 C -0.1195(2) 0.16742(13) 0.72194(11) 0.0200(4) Uani 1 1 d . . . C42 C -0.0693(2) 0.09436(13) 0.77592(11) 0.0195(4) Uani 1 1 d . . . C43 C 0.0731(2) 0.06446(13) 0.77732(11) 0.0197(4) Uani 1 1 d . . . C44 C 0.1628(2) 0.10094(14) 0.72527(11) 0.0226(5) Uani 1 1 d . . . H44A H 0.2593 0.0770 0.7267 0.027 Uiso 1 1 calc R . . C45 C 0.1139(2) 0.17209(14) 0.67087(11) 0.0247(5) Uani 1 1 d . . . C46 C -0.0282(2) 0.20480(14) 0.67137(11) 0.0234(5) Uani 1 1 d . . . H46A H -0.0641 0.2547 0.6356 0.028 Uiso 1 1 calc R . . C47 C 0.2581(2) 0.17148(14) 0.38236(11) 0.0240(5) Uani 1 1 d . . . C48 C 0.2826(2) 0.23498(16) 0.32046(12) 0.0291(5) Uani 1 1 d . . . H48A H 0.2107 0.2849 0.3028 0.035 Uiso 1 1 calc R . . C49 C 0.4139(3) 0.22127(17) 0.28736(13) 0.0338(6) Uani 1 1 d . . . H49A H 0.4341 0.2631 0.2459 0.041 Uiso 1 1 calc R . . C50 C 0.5218(3) 0.14637(17) 0.31288(13) 0.0339(6) Uani 1 1 d . . . H50A H 0.6120 0.1397 0.2880 0.041 Uiso 1 1 calc R . . C51 C 0.5002(2) 0.08354(16) 0.37201(12) 0.0310(5) Uani 1 1 d . . . H51A H 0.5729 0.0333 0.3885 0.037 Uiso 1 1 calc R . . C52 C 0.3652(2) 0.09673(14) 0.40749(11) 0.0240(5) Uani 1 1 d . . . C53 C 0.2749(2) -0.11753(14) 0.88421(11) 0.0227(5) Uani 1 1 d . . . C54 C 0.3833(2) -0.19483(15) 0.90410(13) 0.0315(5) Uani 1 1 d . . . H54A H 0.4434 -0.2270 0.8692 0.038 Uiso 1 1 calc R . . C55 C 0.3975(2) -0.22101(15) 0.97545(13) 0.0306(5) Uani 1 1 d . . . H55A H 0.4694 -0.2726 0.9906 0.037 Uiso 1 1 calc R . . C56 C 0.3084(2) -0.17359(16) 1.02760(12) 0.0303(5) Uani 1 1 d . . . H56A H 0.3220 -0.1948 1.0769 0.036 Uiso 1 1 calc R . . C57 C 0.2037(2) -0.09854(16) 1.01008(12) 0.0307(5) Uani 1 1 d . . . H57A H 0.1445 -0.0670 1.0456 0.037 Uiso 1 1 calc R . . C58 C 0.1880(2) -0.07040(14) 0.93600(11) 0.0216(4) Uani 1 1 d . . . C59 C 0.0996(2) -0.14913(14) 0.67657(12) 0.0274(5) Uani 1 1 d . . . H59A H 0.1825 -0.1847 0.6515 0.041 Uiso 1 1 calc R . . H59B H 0.0277 -0.1816 0.6867 0.041 Uiso 1 1 calc R . . H59C H 0.1213 -0.1401 0.7219 0.041 Uiso 1 1 calc R . . C60 C 0.2107(3) 0.21147(17) 0.61301(12) 0.0358(6) Uani 1 1 d . . . H60A H 0.2809 0.2243 0.6353 0.054 Uiso 1 1 calc R . . H60B H 0.1587 0.2678 0.5855 0.054 Uiso 1 1 calc R . . H60C H 0.2555 0.1679 0.5807 0.054 Uiso 1 1 calc R . . C61 C -0.4734(2) 0.15227(15) 0.71146(12) 0.0258(5) Uani 1 1 d . . . H61A H -0.5075 0.1136 0.6881 0.031 Uiso 1 1 calc R . . H61B H -0.5176 0.2164 0.6923 0.031 Uiso 1 1 calc R . . C62 C -0.5146(2) 0.13331(16) 0.79243(12) 0.0300(5) Uani 1 1 d . . . H62A H -0.5130 0.1855 0.8133 0.036 Uiso 1 1 calc R . . H62B H -0.6102 0.1273 0.8015 0.036 Uiso 1 1 calc R . . C63 C -0.4729(3) 0.03516(18) 0.90606(13) 0.0376(6) Uani 1 1 d . . . H63A H -0.4765 0.0880 0.9267 0.056 Uiso 1 1 calc R . . H63B H -0.4097 -0.0186 0.9304 0.056 Uiso 1 1 calc R . . H63C H -0.5652 0.0256 0.9126 0.056 Uiso 1 1 calc R . . C64 C -0.4211(2) -0.02813(15) 0.79813(13) 0.0322(5) Uani 1 1 d . . . H64A H -0.3780 -0.0216 0.7481 0.048 Uiso 1 1 calc R . . H64B H -0.5155 -0.0321 0.7995 0.048 Uiso 1 1 calc R . . H64C H -0.3679 -0.0834 0.8264 0.048 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0366(9) 0.0212(7) 0.0259(8) 0.0043(6) -0.0146(7) -0.0132(7) O2 0.0222(8) 0.0210(8) 0.0383(9) -0.0051(7) -0.0081(7) -0.0052(7) O3 0.0262(8) 0.0167(7) 0.0260(8) 0.0010(6) -0.0036(6) -0.0019(6) O4 0.0189(8) 0.0313(8) 0.0225(8) -0.0010(6) -0.0037(6) -0.0095(7) N1 0.0251(10) 0.0218(9) 0.0177(9) 0.0003(7) -0.0058(7) -0.0060(8) N2 0.0221(9) 0.0158(8) 0.0185(9) -0.0010(7) -0.0050(7) -0.0045(7) N3 0.0243(10) 0.0143(8) 0.0220(9) -0.0017(7) -0.0052(7) -0.0050(7) N4 0.0404(12) 0.0289(10) 0.0229(10) -0.0039(8) -0.0068(9) -0.0175(9) N5 0.0243(10) 0.0211(9) 0.0229(9) 0.0004(7) -0.0082(8) -0.0092(8) N6 0.0291(11) 0.0189(9) 0.0288(10) 0.0015(8) -0.0023(8) -0.0072(8) N7 0.0205(10) 0.0224(9) 0.0204(9) 0.0008(7) -0.0087(7) -0.0060(7) N8 0.0245(10) 0.0232(9) 0.0219(9) 0.0011(7) -0.0033(8) -0.0061(8) N9 0.0268(10) 0.0180(9) 0.0228(9) -0.0018(7) -0.0051(8) -0.0060(8) N10 0.0223(10) 0.0181(8) 0.0256(10) -0.0048(7) -0.0067(8) -0.0040(8) N11 0.0204(10) 0.0236(9) 0.0300(10) -0.0077(8) -0.0050(8) -0.0035(8) N12 0.0239(10) 0.0250(9) 0.0247(10) -0.0054(8) -0.0040(8) 0.0000(8) N13 0.0175(9) 0.0212(9) 0.0185(9) -0.0032(7) -0.0029(7) -0.0057(7) N14 0.0281(11) 0.0286(10) 0.0191(9) -0.0031(8) -0.0042(8) -0.0046(8) N15 0.0181(9) 0.0204(9) 0.0245(9) -0.0054(7) -0.0063(7) -0.0037(7) N16 0.0253(10) 0.0330(10) 0.0257(10) -0.0057(8) -0.0041(8) -0.0094(9) C1 0.0220(11) 0.0153(9) 0.0211(11) -0.0008(8) -0.0042(9) -0.0044(8) C2 0.0195(11) 0.0181(10) 0.0205(10) -0.0045(8) -0.0052(8) -0.0032(8) C3 0.0243(12) 0.0157(10) 0.0210(11) -0.0012(8) -0.0058(9) -0.0029(9) C4 0.0232(12) 0.0176(10) 0.0257(11) -0.0038(8) -0.0041(9) -0.0044(9) C5 0.0199(11) 0.0224(11) 0.0260(11) -0.0074(9) -0.0052(9) -0.0037(9) C6 0.0206(11) 0.0185(10) 0.0221(11) -0.0041(8) -0.0049(9) -0.0013(9) C7 0.0246(12) 0.0198(10) 0.0236(11) -0.0019(9) -0.0098(9) -0.0037(9) C8 0.0259(12) 0.0196(10) 0.0232(11) 0.0016(8) -0.0089(9) -0.0085(9) C9 0.0233(12) 0.0211(10) 0.0175(10) 0.0031(8) -0.0081(9) -0.0076(9) C10 0.0248(12) 0.0203(10) 0.0178(10) 0.0015(8) -0.0058(9) -0.0064(9) C11 0.0270(12) 0.0203(10) 0.0199(10) 0.0001(8) -0.0069(9) -0.0110(9) C12 0.0233(12) 0.0280(11) 0.0211(11) -0.0020(9) -0.0078(9) -0.0093(10) C13 0.0263(12) 0.0252(11) 0.0213(11) -0.0023(9) -0.0085(9) -0.0054(9) C14 0.0296(12) 0.0191(10) 0.0200(11) -0.0003(8) -0.0105(9) -0.0068(9) C15 0.0216(11) 0.0194(10) 0.0195(10) -0.0045(8) -0.0025(9) -0.0046(9) C16 0.0286(13) 0.0250(11) 0.0224(11) 0.0002(9) -0.0073(9) -0.0074(10) C17 0.0272(13) 0.0326(12) 0.0223(11) -0.0047(9) -0.0094(10) -0.0058(10) C18 0.0259(12) 0.0249(11) 0.0302(12) -0.0091(9) -0.0059(10) -0.0076(10) C19 0.0263(12) 0.0181(10) 0.0282(12) -0.0047(9) -0.0064(9) -0.0056(9) C20 0.0209(11) 0.0173(10) 0.0194(10) -0.0036(8) -0.0047(9) -0.0009(8) C21 0.0272(12) 0.0221(11) 0.0292(12) -0.0004(9) -0.0119(10) -0.0094(9) C22 0.0502(17) 0.0313(13) 0.0310(13) -0.0044(10) -0.0120(12) -0.0155(12) C23 0.0423(15) 0.0255(12) 0.0458(15) -0.0091(11) -0.0192(12) -0.0077(11) C24 0.0329(14) 0.0184(11) 0.0597(17) -0.0043(11) -0.0079(12) -0.0092(10) C25 0.0330(14) 0.0207(11) 0.0464(15) -0.0009(10) 0.0022(12) -0.0077(10) C26 0.0194(11) 0.0182(10) 0.0329(12) -0.0004(9) -0.0059(9) -0.0024(9) C27 0.0372(14) 0.0214(11) 0.0322(13) -0.0020(9) -0.0109(11) -0.0108(10) C28 0.0293(13) 0.0343(13) 0.0396(14) -0.0104(11) -0.0159(11) -0.0019(11) C29 0.0243(12) 0.0249(11) 0.0314(12) 0.0012(9) -0.0101(10) -0.0109(9) C30 0.0206(12) 0.0285(12) 0.0280(12) 0.0029(9) -0.0053(9) -0.0092(10) C31 0.0305(13) 0.0247(11) 0.0306(12) 0.0045(9) -0.0067(10) -0.0054(10) C32 0.0319(14) 0.0359(13) 0.0280(13) -0.0029(10) -0.0017(10) -0.0084(11) C33 0.0256(12) 0.0146(9) 0.0221(11) -0.0038(8) -0.0091(9) -0.0039(9) C34 0.0233(12) 0.0187(10) 0.0210(11) -0.0043(8) -0.0047(9) -0.0060(9) C35 0.0223(11) 0.0200(10) 0.0241(11) -0.0049(8) -0.0086(9) -0.0027(9) C36 0.0266(12) 0.0175(10) 0.0226(11) -0.0037(8) -0.0098(9) -0.0036(9) C37 0.0269(12) 0.0187(10) 0.0204(11) -0.0025(8) -0.0068(9) -0.0065(9) C38 0.0247(12) 0.0183(10) 0.0211(11) -0.0054(8) -0.0086(9) -0.0042(9) C39 0.0227(12) 0.0207(10) 0.0225(11) -0.0020(8) -0.0072(9) -0.0031(9) C40 0.0233(12) 0.0187(10) 0.0288(12) -0.0056(9) -0.0078(9) -0.0026(9) C41 0.0221(11) 0.0168(10) 0.0246(11) -0.0070(8) -0.0073(9) -0.0053(9) C42 0.0206(11) 0.0198(10) 0.0208(10) -0.0062(8) -0.0040(9) -0.0064(9) C43 0.0233(11) 0.0184(10) 0.0193(10) -0.0032(8) -0.0079(9) -0.0055(9) C44 0.0202(11) 0.0270(11) 0.0226(11) -0.0024(9) -0.0067(9) -0.0085(9) C45 0.0294(13) 0.0268(11) 0.0229(11) -0.0003(9) -0.0078(9) -0.0155(10) C46 0.0305(13) 0.0193(10) 0.0237(11) -0.0007(8) -0.0125(9) -0.0086(9) C47 0.0266(12) 0.0248(11) 0.0236(11) -0.0099(9) -0.0025(9) -0.0075(9) C48 0.0314(14) 0.0303(12) 0.0251(12) -0.0050(10) -0.0019(10) -0.0081(10) C49 0.0382(15) 0.0382(14) 0.0262(12) -0.0079(10) 0.0029(11) -0.0142(12) C50 0.0288(14) 0.0474(15) 0.0308(13) -0.0177(11) 0.0047(11) -0.0147(12) C51 0.0249(13) 0.0357(13) 0.0353(13) -0.0145(11) -0.0045(10) -0.0061(11) C52 0.0245(12) 0.0244(11) 0.0261(11) -0.0092(9) -0.0047(9) -0.0067(9) C53 0.0220(12) 0.0226(10) 0.0239(11) -0.0017(9) -0.0050(9) -0.0068(9) C54 0.0279(13) 0.0289(12) 0.0340(13) -0.0078(10) -0.0055(10) 0.0009(10) C55 0.0271(13) 0.0243(11) 0.0364(13) 0.0011(10) -0.0099(11) -0.0018(10) C56 0.0312(13) 0.0337(13) 0.0244(12) 0.0053(10) -0.0087(10) -0.0103(11) C57 0.0307(14) 0.0362(13) 0.0211(11) -0.0024(10) -0.0029(10) -0.0044(11) C58 0.0200(11) 0.0224(10) 0.0218(11) -0.0006(9) -0.0029(9) -0.0069(9) C59 0.0305(13) 0.0216(11) 0.0276(12) 0.0015(9) -0.0096(10) -0.0036(10) C60 0.0374(15) 0.0445(14) 0.0285(13) 0.0104(11) -0.0115(11) -0.0233(12) C61 0.0194(11) 0.0259(11) 0.0328(12) -0.0067(9) -0.0077(10) -0.0031(9) C62 0.0220(12) 0.0345(13) 0.0353(13) -0.0102(10) -0.0029(10) -0.0075(10) C63 0.0345(15) 0.0522(16) 0.0278(13) -0.0057(11) 0.0014(11) -0.0181(13) C64 0.0281(13) 0.0323(13) 0.0386(14) -0.0052(11) -0.0035(11) -0.0127(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 O1 C1 1.364(2) . ? O1 H1 0.8867 . ? O2 C10 1.354(2) . ? O2 H2 0.9910 . ? O3 C33 1.367(2) . ? O3 H3 0.8829 . ? O4 C42 1.360(2) . ? O4 H4 0.9601 . ? N1 N2 1.332(2) . ? N1 C15 1.354(3) . ? N2 N3 1.341(2) . ? N2 C2 1.433(3) . ? N3 C20 1.346(3) . ? N4 N5 1.334(2) . ? N4 C21 1.352(3) . ? N5 N6 1.331(2) . ? N5 C11 1.442(3) . ? N6 C26 1.360(3) . ? N7 C29 1.464(3) . ? N7 C7 1.467(3) . ? N7 C8 1.471(2) . ? N8 C30 1.468(3) . ? N8 C31 1.470(3) . ? N8 C32 1.471(3) . ? N9 N10 1.340(2) . ? N9 C47 1.354(3) . ? N10 N11 1.332(2) . ? N10 C34 1.429(3) . ? N11 C52 1.359(3) . ? N12 N13 1.331(2) . ? N12 C53 1.357(3) . ? N13 N14 1.332(2) . ? N13 C43 1.434(2) . ? N14 C58 1.354(3) . ? N15 C61 1.461(3) . ? N15 C40 1.467(3) . ? N15 C39 1.468(3) . ? N16 C62 1.465(3) . ? N16 C64 1.469(3) . ? N16 C63 1.473(3) . ? C1 C2 1.401(3) . ? C1 C6 1.402(3) . ? C2 C3 1.389(3) . ? C3 C4 1.385(3) . ? C3 H3C 0.9500 . ? C4 C5 1.392(3) . ? C4 C27 1.509(3) . ? C5 C6 1.392(3) . ? C5 H5A 0.9500 . ? C6 C7 1.511(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.503(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.384(3) . ? C9 C10 1.411(3) . ? C10 C11 1.390(3) . ? C11 C12 1.382(3) . ? C12 C13 1.383(3) . ? C12 H12B 0.9500 . ? C13 C14 1.393(3) . ? C13 C28 1.507(3) . ? C14 H14B 0.9500 . ? C15 C16 1.405(3) . ? C15 C20 1.418(3) . ? C16 C17 1.368(3) . ? C16 H16A 0.9500 . ? C17 C18 1.418(3) . ? C17 H17A 0.9500 . ? C18 C19 1.368(3) . ? C18 H18A 0.9500 . ? C19 C20 1.411(3) . ? C19 H19A 0.9500 . ? C21 C26 1.401(3) . ? C21 C22 1.411(3) . ? C22 C23 1.363(3) . ? C22 H22A 0.9500 . ? C23 C24 1.411(4) . ? C23 H23A 0.9500 . ? C24 C25 1.363(4) . ? C24 H24A 0.9500 . ? C25 C26 1.414(3) . ? C25 H25A 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.518(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.394(3) . ? C33 C38 1.403(3) . ? C34 C35 1.395(3) . ? C35 C36 1.377(3) . ? C35 H35A 0.9500 . ? C36 C37 1.394(3) . ? C36 C59 1.507(3) . ? C37 C38 1.385(3) . ? C37 H37A 0.9500 . ? C38 C39 1.509(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.500(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.383(3) . ? C41 C42 1.404(3) . ? C42 C43 1.394(3) . ? C43 C44 1.381(3) . ? C44 C45 1.389(3) . ? C44 H44A 0.9500 . ? C45 C46 1.390(3) . ? C45 C60 1.508(3) . ? C46 H46A 0.9500 . ? C47 C52 1.411(3) . ? C47 C48 1.412(3) . ? C48 C49 1.359(3) . ? C48 H48A 0.9500 . ? C49 C50 1.419(3) . ? C49 H49A 0.9500 . ? C50 C51 1.364(3) . ? C50 H50A 0.9500 . ? C51 C52 1.407(3) . ? C51 H51A 0.9500 . ? C53 C58 1.396(3) . ? C53 C54 1.414(3) . ? C54 C55 1.359(3) . ? C54 H54A 0.9500 . ? C55 C56 1.411(3) . ? C55 H55A 0.9500 . ? C56 C57 1.363(3) . ? C56 H56A 0.9500 . ? C57 C58 1.413(3) . ? C57 H57A 0.9500 . ? 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 1.523(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 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 C1 O1 H1 105.0 . . ? C10 O2 H2 119.3 . . ? C33 O3 H3 104.1 . . ? C42 O4 H4 116.1 . . ? N2 N1 C15 103.01(16) . . ? N1 N2 N3 116.56(16) . . ? N1 N2 C2 121.94(16) . . ? N3 N2 C2 121.49(16) . . ? N2 N3 C20 103.50(16) . . ? N5 N4 C21 102.41(17) . . ? N6 N5 N4 117.59(16) . . ? N6 N5 C11 121.20(17) . . ? N4 N5 C11 121.11(16) . . ? N5 N6 C26 102.19(17) . . ? C29 N7 C7 111.56(16) . . ? C29 N7 C8 111.77(16) . . ? C7 N7 C8 110.00(16) . . ? C30 N8 C31 109.97(17) . . ? C30 N8 C32 109.21(17) . . ? C31 N8 C32 110.98(17) . . ? N10 N9 C47 103.27(17) . . ? N11 N10 N9 116.86(17) . . ? N11 N10 C34 121.22(17) . . ? N9 N10 C34 121.91(17) . . ? N10 N11 C52 102.63(17) . . ? N13 N12 C53 102.59(16) . . ? N12 N13 N14 117.08(16) . . ? N12 N13 C43 120.81(16) . . ? N14 N13 C43 121.44(16) . . ? N13 N14 C58 102.65(17) . . ? C61 N15 C40 111.34(16) . . ? C61 N15 C39 111.49(16) . . ? C40 N15 C39 111.61(16) . . ? C62 N16 C64 110.71(18) . . ? C62 N16 C63 109.72(18) . . ? C64 N16 C63 108.96(18) . . ? O1 C1 C2 123.38(18) . . ? O1 C1 C6 118.11(17) . . ? C2 C1 C6 118.50(18) . . ? C3 C2 C1 121.22(18) . . ? C3 C2 N2 117.83(18) . . ? C1 C2 N2 120.94(17) . . ? C4 C3 C2 120.65(19) . . ? C4 C3 H3C 119.7 . . ? C2 C3 H3C 119.7 . . ? C3 C4 C5 118.11(19) . . ? C3 C4 C27 120.43(19) . . ? C5 C4 C27 121.45(19) . . ? C4 C5 C6 122.34(19) . . ? C4 C5 H5A 118.8 . . ? C6 C5 H5A 118.8 . . ? C5 C6 C1 119.17(19) . . ? C5 C6 C7 119.86(19) . . ? C1 C6 C7 120.93(18) . . ? N7 C7 C6 113.46(16) . . ? N7 C7 H7A 108.9 . . ? C6 C7 H7A 108.9 . . ? N7 C7 H7B 108.9 . . ? C6 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? N7 C8 C9 112.24(16) . . ? N7 C8 H8A 109.2 . . ? C9 C8 H8A 109.2 . . ? N7 C8 H8B 109.2 . . ? C9 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C14 C9 C10 119.37(19) . . ? C14 C9 C8 121.04(19) . . ? C10 C9 C8 119.55(19) . . ? O2 C10 C11 119.32(18) . . ? O2 C10 C9 123.76(19) . . ? C11 C10 C9 116.91(19) . . ? C12 C11 C10 122.74(19) . . ? C12 C11 N5 118.31(18) . . ? C10 C11 N5 118.92(19) . . ? C11 C12 C13 120.9(2) . . ? C11 C12 H12B 119.6 . . ? C13 C12 H12B 119.6 . . ? C12 C13 C14 116.7(2) . . ? C12 C13 C28 122.2(2) . . ? C14 C13 C28 121.1(2) . . ? C9 C14 C13 123.4(2) . . ? C9 C14 H14B 118.3 . . ? C13 C14 H14B 118.3 . . ? N1 C15 C16 130.20(19) . . ? N1 C15 C20 108.75(17) . . ? C16 C15 C20 121.05(19) . . ? C17 C16 C15 117.14(19) . . ? C17 C16 H16A 121.4 . . ? C15 C16 H16A 121.4 . . ? C16 C17 C18 121.9(2) . . ? C16 C17 H17A 119.1 . . ? C18 C17 H17A 119.1 . . ? C19 C18 C17 122.1(2) . . ? C19 C18 H18A 118.9 . . ? C17 C18 H18A 118.9 . . ? C18 C19 C20 116.89(19) . . ? C18 C19 H19A 121.6 . . ? C20 C19 H19A 121.6 . . ? N3 C20 C19 130.87(19) . . ? N3 C20 C15 108.18(17) . . ? C19 C20 C15 120.93(18) . . ? N4 C21 C26 108.97(19) . . ? N4 C21 C22 129.9(2) . . ? C26 C21 C22 121.1(2) . . ? C23 C22 C21 116.9(2) . . ? C23 C22 H22A 121.5 . . ? C21 C22 H22A 121.5 . . ? C22 C23 C24 122.1(2) . . ? C22 C23 H23A 119.0 . . ? C24 C23 H23A 119.0 . . ? C25 C24 C23 121.9(2) . . ? C25 C24 H24A 119.1 . . ? C23 C24 H24A 119.1 . . ? C24 C25 C26 117.1(2) . . ? C24 C25 H25A 121.4 . . ? C26 C25 H25A 121.4 . . ? N6 C26 C21 108.84(18) . . ? N6 C26 C25 130.3(2) . . ? C21 C26 C25 120.8(2) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C13 C28 H28A 109.5 . . ? C13 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C13 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N7 C29 C30 112.13(17) . . ? N7 C29 H29A 109.2 . . ? C30 C29 H29A 109.2 . . ? N7 C29 H29B 109.2 . . ? C30 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? N8 C30 C29 113.32(17) . . ? N8 C30 H30A 108.9 . . ? C29 C30 H30A 108.9 . . ? N8 C30 H30B 108.9 . . ? C29 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? N8 C31 H31A 109.5 . . ? N8 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N8 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N8 C32 H32A 109.5 . . ? N8 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N8 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 C34 123.28(18) . . ? O3 C33 C38 118.13(18) . . ? C34 C33 C38 118.57(18) . . ? C33 C34 C35 121.22(19) . . ? C33 C34 N10 120.96(18) . . ? C35 C34 N10 117.82(19) . . ? C36 C35 C34 120.5(2) . . ? C36 C35 H35A 119.8 . . ? C34 C35 H35A 119.8 . . ? C35 C36 C37 118.05(19) . . ? C35 C36 C59 121.04(19) . . ? C37 C36 C59 120.91(19) . . ? C38 C37 C36 122.6(2) . . ? C38 C37 H37A 118.7 . . ? C36 C37 H37A 118.7 . . ? C37 C38 C33 118.99(19) . . ? C37 C38 C39 120.46(19) . . ? C33 C38 C39 120.55(18) . . ? N15 C39 C38 112.76(16) . . ? N15 C39 H39A 109.0 . . ? C38 C39 H39A 109.0 . . ? N15 C39 H39B 109.0 . . ? C38 C39 H39B 109.0 . . ? H39A C39 H39B 107.8 . . ? N15 C40 C41 112.11(16) . . ? N15 C40 H40A 109.2 . . ? C41 C40 H40A 109.2 . . ? N15 C40 H40B 109.2 . . ? C41 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? C46 C41 C42 119.90(19) . . ? C46 C41 C40 120.30(18) . . ? C42 C41 C40 119.69(18) . . ? O4 C42 C43 119.49(18) . . ? O4 C42 C41 123.06(18) . . ? C43 C42 C41 117.45(18) . . ? C44 C43 C42 121.80(19) . . ? C44 C43 N13 117.41(18) . . ? C42 C43 N13 120.79(18) . . ? C43 C44 C45 121.0(2) . . ? C43 C44 H44A 119.5 . . ? C45 C44 H44A 119.5 . . ? C44 C45 C46 117.25(19) . . ? C44 C45 C60 121.5(2) . . ? C46 C45 C60 121.26(19) . . ? C41 C46 C45 122.52(19) . . ? C41 C46 H46A 118.7 . . ? C45 C46 H46A 118.7 . . ? N9 C47 C52 108.13(19) . . ? N9 C47 C48 130.8(2) . . ? C52 C47 C48 121.1(2) . . ? C49 C48 C47 116.9(2) . . ? C49 C48 H48A 121.6 . . ? C47 C48 H48A 121.6 . . ? C48 C49 C50 122.0(2) . . ? C48 C49 H49A 119.0 . . ? C50 C49 H49A 119.0 . . ? C51 C50 C49 122.2(2) . . ? C51 C50 H50A 118.9 . . ? C49 C50 H50A 118.9 . . ? C50 C51 C52 116.8(2) . . ? C50 C51 H51A 121.6 . . ? C52 C51 H51A 121.6 . . ? N11 C52 C51 129.9(2) . . ? N11 C52 C47 109.11(19) . . ? C51 C52 C47 121.0(2) . . ? N12 C53 C58 108.75(18) . . ? N12 C53 C54 130.3(2) . . ? C58 C53 C54 121.0(2) . . ? C55 C54 C53 117.0(2) . . ? C55 C54 H54A 121.5 . . ? C53 C54 H54A 121.5 . . ? C54 C55 C56 121.8(2) . . ? C54 C55 H55A 119.1 . . ? C56 C55 H55A 119.1 . . ? C57 C56 C55 122.6(2) . . ? C57 C56 H56A 118.7 . . ? C55 C56 H56A 118.7 . . ? C56 C57 C58 116.2(2) . . ? C56 C57 H57A 121.9 . . ? C58 C57 H57A 121.9 . . ? N14 C58 C53 108.92(18) . . ? N14 C58 C57 129.6(2) . . ? C53 C58 C57 121.5(2) . . ? C36 C59 H59A 109.5 . . ? C36 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C36 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C45 C60 H60A 109.5 . . ? C45 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C45 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N15 C61 C62 112.07(17) . . ? N15 C61 H61A 109.2 . . ? C62 C61 H61A 109.2 . . ? N15 C61 H61B 109.2 . . ? C62 C61 H61B 109.2 . . ? H61A C61 H61B 107.9 . . ? N16 C62 C61 112.86(18) . . ? N16 C62 H62A 109.0 . . ? C61 C62 H62A 109.0 . . ? N16 C62 H62B 109.0 . . ? C61 C62 H62B 109.0 . . ? H62A C62 H62B 107.8 . . ? N16 C63 H63A 109.5 . . ? N16 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? N16 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N16 C64 H64A 109.5 . . ? N16 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? N16 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C15 N1 N2 N3 0.3(2) . . . . ? C15 N1 N2 C2 179.72(18) . . . . ? N1 N2 N3 C20 -0.1(2) . . . . ? C2 N2 N3 C20 -179.55(18) . . . . ? C21 N4 N5 N6 0.0(2) . . . . ? C21 N4 N5 C11 -176.30(18) . . . . ? N4 N5 N6 C26 0.1(2) . . . . ? C11 N5 N6 C26 176.40(18) . . . . ? C47 N9 N10 N11 0.5(2) . . . . ? C47 N9 N10 C34 -178.66(18) . . . . ? N9 N10 N11 C52 -0.4(2) . . . . ? C34 N10 N11 C52 178.82(17) . . . . ? C53 N12 N13 N14 0.3(2) . . . . ? C53 N12 N13 C43 170.95(17) . . . . ? N12 N13 N14 C58 -0.9(2) . . . . ? C43 N13 N14 C58 -171.54(17) . . . . ? O1 C1 C2 C3 179.46(19) . . . . ? C6 C1 C2 C3 0.1(3) . . . . ? O1 C1 C2 N2 0.6(3) . . . . ? C6 C1 C2 N2 -178.70(18) . . . . ? N1 N2 C2 C3 -2.1(3) . . . . ? N3 N2 C2 C3 177.29(18) . . . . ? N1 N2 C2 C1 176.76(18) . . . . ? N3 N2 C2 C1 -3.8(3) . . . . ? C1 C2 C3 C4 0.1(3) . . . . ? N2 C2 C3 C4 179.00(19) . . . . ? C2 C3 C4 C5 0.0(3) . . . . ? C2 C3 C4 C27 -178.9(2) . . . . ? C3 C4 C5 C6 -0.3(3) . . . . ? C27 C4 C5 C6 178.5(2) . . . . ? C4 C5 C6 C1 0.6(3) . . . . ? C4 C5 C6 C7 -177.32(19) . . . . ? O1 C1 C6 C5 -179.86(19) . . . . ? C2 C1 C6 C5 -0.5(3) . . . . ? O1 C1 C6 C7 -2.0(3) . . . . ? C2 C1 C6 C7 177.42(19) . . . . ? C29 N7 C7 C6 -62.7(2) . . . . ? C8 N7 C7 C6 172.66(17) . . . . ? C5 C6 C7 N7 -70.4(3) . . . . ? C1 C6 C7 N7 111.7(2) . . . . ? C29 N7 C8 C9 159.56(18) . . . . ? C7 N7 C8 C9 -75.9(2) . . . . ? N7 C8 C9 C14 113.2(2) . . . . ? N7 C8 C9 C10 -69.0(2) . . . . ? C14 C9 C10 O2 -179.11(18) . . . . ? C8 C9 C10 O2 3.1(3) . . . . ? C14 C9 C10 C11 1.7(3) . . . . ? C8 C9 C10 C11 -176.04(18) . . . . ? O2 C10 C11 C12 -179.66(18) . . . . ? C9 C10 C11 C12 -0.5(3) . . . . ? O2 C10 C11 N5 -1.4(3) . . . . ? C9 C10 C11 N5 177.79(17) . . . . ? N6 N5 C11 C12 -75.8(2) . . . . ? N4 N5 C11 C12 100.4(2) . . . . ? N6 N5 C11 C10 105.9(2) . . . . ? N4 N5 C11 C10 -77.9(2) . . . . ? C10 C11 C12 C13 -1.1(3) . . . . ? N5 C11 C12 C13 -179.33(18) . . . . ? C11 C12 C13 C14 1.2(3) . . . . ? C11 C12 C13 C28 -179.5(2) . . . . ? C10 C9 C14 C13 -1.6(3) . . . . ? C8 C9 C14 C13 176.15(19) . . . . ? C12 C13 C14 C9 0.1(3) . . . . ? C28 C13 C14 C9 -179.2(2) . . . . ? N2 N1 C15 C16 179.6(2) . . . . ? N2 N1 C15 C20 -0.3(2) . . . . ? N1 C15 C16 C17 178.7(2) . . . . ? C20 C15 C16 C17 -1.4(3) . . . . ? C15 C16 C17 C18 0.2(3) . . . . ? C16 C17 C18 C19 0.6(3) . . . . ? C17 C18 C19 C20 -0.2(3) . . . . ? N2 N3 C20 C19 178.3(2) . . . . ? N2 N3 C20 C15 -0.1(2) . . . . ? C18 C19 C20 N3 -179.1(2) . . . . ? C18 C19 C20 C15 -0.9(3) . . . . ? N1 C15 C20 N3 0.3(2) . . . . ? C16 C15 C20 N3 -179.65(19) . . . . ? N1 C15 C20 C19 -178.29(19) . . . . ? C16 C15 C20 C19 1.8(3) . . . . ? N5 N4 C21 C26 -0.1(2) . . . . ? N5 N4 C21 C22 178.3(2) . . . . ? N4 C21 C22 C23 -177.2(2) . . . . ? C26 C21 C22 C23 1.1(3) . . . . ? C21 C22 C23 C24 -0.8(4) . . . . ? C22 C23 C24 C25 -0.4(4) . . . . ? C23 C24 C25 C26 1.4(4) . . . . ? N5 N6 C26 C21 -0.2(2) . . . . ? N5 N6 C26 C25 -178.2(2) . . . . ? N4 C21 C26 N6 0.2(3) . . . . ? C22 C21 C26 N6 -178.4(2) . . . . ? N4 C21 C26 C25 178.5(2) . . . . ? C22 C21 C26 C25 -0.1(3) . . . . ? C24 C25 C26 N6 176.7(2) . . . . ? C24 C25 C26 C21 -1.1(3) . . . . ? C7 N7 C29 C30 175.93(16) . . . . ? C8 N7 C29 C30 -60.4(2) . . . . ? C31 N8 C30 C29 -65.1(2) . . . . ? C32 N8 C30 C29 172.88(18) . . . . ? N7 C29 C30 N8 -39.4(2) . . . . ? O3 C33 C34 C35 -179.59(18) . . . . ? C38 C33 C34 C35 2.1(3) . . . . ? O3 C33 C34 N10 -0.4(3) . . . . ? C38 C33 C34 N10 -178.71(18) . . . . ? N11 N10 C34 C33 174.51(17) . . . . ? N9 N10 C34 C33 -6.3(3) . . . . ? N11 N10 C34 C35 -6.3(3) . . . . ? N9 N10 C34 C35 172.90(17) . . . . ? C33 C34 C35 C36 -1.2(3) . . . . ? N10 C34 C35 C36 179.61(18) . . . . ? C34 C35 C36 C37 -0.1(3) . . . . ? C34 C35 C36 C59 -179.57(19) . . . . ? C35 C36 C37 C38 0.3(3) . . . . ? C59 C36 C37 C38 179.84(19) . . . . ? C36 C37 C38 C33 0.6(3) . . . . ? C36 C37 C38 C39 180.00(18) . . . . ? O3 C33 C38 C37 179.81(17) . . . . ? C34 C33 C38 C37 -1.8(3) . . . . ? O3 C33 C38 C39 0.4(3) . . . . ? C34 C33 C38 C39 178.82(18) . . . . ? C61 N15 C39 C38 -156.13(17) . . . . ? C40 N15 C39 C38 78.7(2) . . . . ? C37 C38 C39 N15 45.6(3) . . . . ? C33 C38 C39 N15 -135.01(19) . . . . ? C61 N15 C40 C41 160.68(17) . . . . ? C39 N15 C40 C41 -74.0(2) . . . . ? N15 C40 C41 C46 107.3(2) . . . . ? N15 C40 C41 C42 -68.8(2) . . . . ? C46 C41 C42 O4 -177.43(18) . . . . ? C40 C41 C42 O4 -1.3(3) . . . . ? C46 C41 C42 C43 2.1(3) . . . . ? C40 C41 C42 C43 178.25(18) . . . . ? O4 C42 C43 C44 175.61(19) . . . . ? C41 C42 C43 C44 -4.0(3) . . . . ? O4 C42 C43 N13 -4.5(3) . . . . ? C41 C42 C43 N13 175.92(17) . . . . ? N12 N13 C43 C44 -47.7(3) . . . . ? N14 N13 C43 C44 122.6(2) . . . . ? N12 N13 C43 C42 132.4(2) . . . . ? N14 N13 C43 C42 -57.3(3) . . . . ? C42 C43 C44 C45 2.9(3) . . . . ? N13 C43 C44 C45 -177.05(18) . . . . ? C43 C44 C45 C46 0.2(3) . . . . ? C43 C44 C45 C60 -179.0(2) . . . . ? C42 C41 C46 C45 0.8(3) . . . . ? C40 C41 C46 C45 -175.26(19) . . . . ? C44 C45 C46 C41 -2.0(3) . . . . ? C60 C45 C46 C41 177.1(2) . . . . ? N10 N9 C47 C52 -0.4(2) . . . . ? N10 N9 C47 C48 179.1(2) . . . . ? N9 C47 C48 C49 179.5(2) . . . . ? C52 C47 C48 C49 -1.0(3) . . . . ? C47 C48 C49 C50 0.7(3) . . . . ? C48 C49 C50 C51 0.1(4) . . . . ? C49 C50 C51 C52 -0.6(3) . . . . ? N10 N11 C52 C51 -179.9(2) . . . . ? N10 N11 C52 C47 0.1(2) . . . . ? C50 C51 C52 N11 -179.8(2) . . . . ? C50 C51 C52 C47 0.2(3) . . . . ? N9 C47 C52 N11 0.2(2) . . . . ? C48 C47 C52 N11 -179.37(19) . . . . ? N9 C47 C52 C51 -179.82(19) . . . . ? C48 C47 C52 C51 0.6(3) . . . . ? N13 N12 C53 C58 0.5(2) . . . . ? N13 N12 C53 C54 -178.2(2) . . . . ? N12 C53 C54 C55 179.1(2) . . . . ? C58 C53 C54 C55 0.6(3) . . . . ? C53 C54 C55 C56 0.1(3) . . . . ? C54 C55 C56 C57 -0.6(4) . . . . ? C55 C56 C57 C58 0.3(3) . . . . ? N13 N14 C58 C53 1.2(2) . . . . ? N13 N14 C58 C57 179.5(2) . . . . ? N12 C53 C58 N14 -1.1(2) . . . . ? C54 C53 C58 N14 177.7(2) . . . . ? N12 C53 C58 C57 -179.6(2) . . . . ? C54 C53 C58 C57 -0.8(3) . . . . ? C56 C57 C58 N14 -177.8(2) . . . . ? C56 C57 C58 C53 0.4(3) . . . . ? C40 N15 C61 C62 -68.3(2) . . . . ? C39 N15 C61 C62 166.37(17) . . . . ? C64 N16 C62 C61 -57.6(2) . . . . ? C63 N16 C62 C61 -177.89(18) . . . . ? N15 C61 C62 N16 -41.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.35 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.593 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.051 data_yu82_0m _database_code_depnum_ccdc_archive 'CCDC 876542' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C89 H78 Mg3 N16 O6' _chemical_formula_sum 'C89 H78 Mg3 N16 O6' _chemical_formula_weight 1540.60 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' Mg Mg 0.0486 0.0363 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4831(3) _cell_length_b 17.4925(3) _cell_length_c 17.6584(3) _cell_angle_alpha 93.0500(10) _cell_angle_beta 109.1210(10) _cell_angle_gamma 105.8990(10) _cell_volume 4014.55(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9811 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 28.01 _exptl_crystal_description columnar _exptl_crystal_colour yellow _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.274 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9444 _exptl_absorpt_correction_T_max 0.9948 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 70663 _diffrn_reflns_av_R_equivalents 0.0623 _diffrn_reflns_av_sigmaI/netI 0.0932 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 28.32 _reflns_number_total 19916 _reflns_number_gt 11731 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2008)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19916 _refine_ls_number_parameters 1044 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1532 _refine_ls_wR_factor_gt 0.1316 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.088 _refine_ls_shift/su_mean 0.002 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 Mg1 Mg -0.20429(5) 0.15234(4) 0.13862(4) 0.01594(16) Uani 1 1 d . . . Mg2 Mg 0.01521(5) 0.21452(4) 0.25180(4) 0.01622(17) Uani 1 1 d . . . Mg3 Mg 0.24114(6) 0.30269(4) 0.35380(4) 0.01622(16) Uani 1 1 d . . . O1 O -0.31584(11) 0.17140(9) 0.16362(8) 0.0198(3) Uani 1 1 d . . . O2 O -0.06570(11) 0.18853(9) 0.13032(8) 0.0166(3) Uani 1 1 d . . . O3 O 0.33892(11) 0.26966(9) 0.43888(8) 0.0193(3) Uani 1 1 d . . . O4 O 0.13652(11) 0.29978(8) 0.24587(8) 0.0176(3) Uani 1 1 d . . . O5 O -0.11986(11) 0.15107(9) 0.25102(8) 0.0174(3) Uani 1 1 d . . . O6 O 0.11286(11) 0.23863(8) 0.36531(8) 0.0168(3) Uani 1 1 d . . . N1 N -0.44699(15) 0.16647(11) 0.29090(10) 0.0207(4) Uani 1 1 d . . . N2 N -0.47463(14) 0.12469(10) 0.21760(10) 0.0170(4) Uani 1 1 d . . . N3 N -0.48250(14) 0.04679(11) 0.21273(10) 0.0191(4) Uani 1 1 d . . . N4 N 0.08362(14) 0.12361(10) 0.20704(10) 0.0168(4) Uani 1 1 d . . . N5 N 0.09048(13) 0.11392(11) 0.13276(10) 0.0173(4) Uani 1 1 d . . . N6 N 0.15917(14) 0.07893(11) 0.12689(11) 0.0218(4) Uani 1 1 d . . . N7 N -0.26450(14) 0.19169(11) 0.01698(10) 0.0182(4) Uani 1 1 d . . . N8 N -0.28398(14) 0.03441(11) 0.06707(10) 0.0188(4) Uani 1 1 d . . . N9 N 0.41310(15) 0.21576(11) 0.61755(11) 0.0243(4) Uani 1 1 d . . . N10 N 0.45831(14) 0.28674(11) 0.60241(10) 0.0193(4) Uani 1 1 d . . . N11 N 0.45967(17) 0.35152(12) 0.64599(11) 0.0306(5) Uani 1 1 d . . . N12 N -0.04529(14) 0.33064(11) 0.22395(10) 0.0197(4) Uani 1 1 d . . . N13 N -0.00773(14) 0.38285(11) 0.17998(10) 0.0194(4) Uani 1 1 d . . . N14 N -0.04826(15) 0.44270(11) 0.16475(11) 0.0247(5) Uani 1 1 d . . . N15 N 0.35192(14) 0.33166(11) 0.28735(10) 0.0190(4) Uani 1 1 d . . . N16 N 0.30138(14) 0.43091(11) 0.39689(10) 0.0194(4) Uani 1 1 d . . . C1 C -0.40151(17) 0.18368(12) 0.12149(12) 0.0167(5) Uani 1 1 d . . . C2 C -0.48598(17) 0.16346(12) 0.14682(12) 0.0164(5) Uani 1 1 d . . . C3 C -0.57691(17) 0.17912(13) 0.10730(12) 0.0183(5) Uani 1 1 d . . . H3B H -0.6314 0.1655 0.1278 0.022 Uiso 1 1 calc R . . C4 C -0.58879(17) 0.21488(13) 0.03758(13) 0.0191(5) Uani 1 1 d . . . C5 C -0.50719(17) 0.23207(13) 0.00944(12) 0.0184(5) Uani 1 1 d . . . H5A H -0.5152 0.2544 -0.0393 0.022 Uiso 1 1 calc R . . C6 C -0.41449(17) 0.21807(13) 0.04925(12) 0.0173(5) Uani 1 1 d . . . C7 C -0.32442(17) 0.24823(14) 0.02267(13) 0.0203(5) Uani 1 1 d . . . H7A H -0.2764 0.2973 0.0609 0.024 Uiso 1 1 calc R . . H7B H -0.3496 0.2645 -0.0313 0.024 Uiso 1 1 calc R . . C8 C -0.17888(17) 0.23728(13) -0.00824(12) 0.0189(5) Uani 1 1 d . . . H8A H -0.1418 0.2889 0.0293 0.023 Uiso 1 1 calc R . . H8B H -0.2088 0.2502 -0.0631 0.023 Uiso 1 1 calc R . . C9 C -0.10270(16) 0.19425(13) -0.00970(12) 0.0176(5) Uani 1 1 d . . . C10 C -0.04527(16) 0.17432(13) 0.06407(12) 0.0174(5) Uani 1 1 d . . . C11 C 0.02889(17) 0.13754(13) 0.06182(12) 0.0177(5) Uani 1 1 d . . . C12 C 0.04484(17) 0.12102(14) -0.01070(13) 0.0219(5) Uani 1 1 d . . . H12A H 0.0955 0.0961 -0.0105 0.026 Uiso 1 1 calc R . . C13 C -0.01176(18) 0.14032(14) -0.08228(13) 0.0234(5) Uani 1 1 d . . . C14 C -0.08512(17) 0.17750(14) -0.08035(12) 0.0215(5) Uani 1 1 d . . . H14B H -0.1242 0.1917 -0.1290 0.026 Uiso 1 1 calc R . . C15 C -0.43714(17) 0.10965(13) 0.33967(13) 0.0190(5) Uani 1 1 d . . . C16 C -0.41226(19) 0.11530(14) 0.42461(13) 0.0251(5) Uani 1 1 d . . . H16A H -0.3981 0.1648 0.4577 0.030 Uiso 1 1 calc R . . C17 C -0.40955(19) 0.04664(14) 0.45667(14) 0.0263(5) Uani 1 1 d . . . H17A H -0.3930 0.0486 0.5136 0.032 Uiso 1 1 calc R . . C18 C -0.43029(18) -0.02748(14) 0.40870(14) 0.0253(5) Uani 1 1 d . . . H18A H -0.4275 -0.0737 0.4341 0.030 Uiso 1 1 calc R . . C19 C -0.45432(18) -0.03427(13) 0.32670(14) 0.0241(5) Uani 1 1 d . . . H19A H -0.4678 -0.0841 0.2945 0.029 Uiso 1 1 calc R . . C20 C -0.45835(16) 0.03591(13) 0.29182(13) 0.0183(5) Uani 1 1 d . . . C21 C 0.15492(16) 0.09140(12) 0.25285(12) 0.0175(5) Uani 1 1 d . . . C22 C 0.18365(18) 0.08335(13) 0.33550(13) 0.0215(5) Uani 1 1 d . . . H22A H 0.1522 0.1012 0.3695 0.026 Uiso 1 1 calc R . . C23 C 0.25927(19) 0.04838(14) 0.36425(14) 0.0269(6) Uani 1 1 d . . . H23A H 0.2809 0.0419 0.4198 0.032 Uiso 1 1 calc R . . C24 C 0.30656(18) 0.02149(15) 0.31399(14) 0.0274(6) Uani 1 1 d . . . H24A H 0.3593 -0.0019 0.3372 0.033 Uiso 1 1 calc R . . C25 C 0.27915(18) 0.02790(14) 0.23384(14) 0.0266(5) Uani 1 1 d . . . H25A H 0.3107 0.0091 0.2005 0.032 Uiso 1 1 calc R . . C26 C 0.20094(17) 0.06416(13) 0.20271(13) 0.0194(5) Uani 1 1 d . . . C27 C -0.68729(18) 0.23211(15) -0.00723(14) 0.0264(6) Uani 1 1 d . . . H27A H -0.7300 0.2259 0.0264 0.040 Uiso 1 1 calc R . . H27B H -0.7244 0.1943 -0.0582 0.040 Uiso 1 1 calc R . . H27C H -0.6714 0.2873 -0.0191 0.040 Uiso 1 1 calc R . . C28 C 0.0059(2) 0.12282(17) -0.16004(14) 0.0319(6) Uani 1 1 d . . . H28A H 0.0363 0.0789 -0.1566 0.048 Uiso 1 1 calc R . . H28B H 0.0527 0.1711 -0.1684 0.048 Uiso 1 1 calc R . . H28C H -0.0598 0.1071 -0.2056 0.048 Uiso 1 1 calc R . . C29 C -0.32942(17) 0.11719(14) -0.04199(12) 0.0219(5) Uani 1 1 d . . . H29A H -0.2889 0.1016 -0.0721 0.026 Uiso 1 1 calc R . . H29B H -0.3888 0.1283 -0.0817 0.026 Uiso 1 1 calc R . . C30 C -0.36808(17) 0.04830(14) -0.00167(13) 0.0242(5) Uani 1 1 d . . . H30A H -0.4197 0.0594 0.0190 0.029 Uiso 1 1 calc R . . H30B H -0.4027 -0.0013 -0.0424 0.029 Uiso 1 1 calc R . . C31 C -0.32999(19) -0.01959(14) 0.11562(14) 0.0272(5) Uani 1 1 d . . . H31A H -0.3739 -0.0712 0.0813 0.041 Uiso 1 1 calc R . . H31B H -0.3713 0.0053 0.1369 0.041 Uiso 1 1 calc R . . H31C H -0.2753 -0.0287 0.1609 0.041 Uiso 1 1 calc R . . C32 C -0.21990(18) -0.00213(15) 0.03672(15) 0.0274(6) Uani 1 1 d . . . H32A H -0.2619 -0.0552 0.0046 0.041 Uiso 1 1 calc R . . H32B H -0.1634 -0.0081 0.0827 0.041 Uiso 1 1 calc R . . H32C H -0.1918 0.0325 0.0026 0.041 Uiso 1 1 calc R . . C33 C 0.43819(17) 0.28628(12) 0.45978(12) 0.0168(5) Uani 1 1 d . . . C34 C 0.50359(17) 0.29452(12) 0.54097(12) 0.0176(5) Uani 1 1 d . . . C35 C 0.60937(17) 0.31354(13) 0.56462(13) 0.0202(5) Uani 1 1 d . . . H35A H 0.6496 0.3177 0.6202 0.024 Uiso 1 1 calc R . . C36 C 0.65716(18) 0.32661(13) 0.50811(14) 0.0226(5) Uani 1 1 d . . . C37 C 0.59429(18) 0.31929(13) 0.42770(13) 0.0215(5) Uani 1 1 d . . . H37A H 0.6254 0.3285 0.3879 0.026 Uiso 1 1 calc R . . C38 C 0.48884(17) 0.29924(13) 0.40308(13) 0.0189(5) Uani 1 1 d . . . C39 C 0.42559(17) 0.28452(14) 0.31381(12) 0.0209(5) Uani 1 1 d . . . H39A H 0.4732 0.2964 0.2835 0.025 Uiso 1 1 calc R . . H39B H 0.3862 0.2266 0.2979 0.025 Uiso 1 1 calc R . . C40 C 0.30338(18) 0.30747(15) 0.19732(13) 0.0230(5) Uani 1 1 d . . . H40A H 0.2728 0.2482 0.1852 0.028 Uiso 1 1 calc R . . H40B H 0.3579 0.3220 0.1737 0.028 Uiso 1 1 calc R . . C41 C 0.22196(18) 0.34444(14) 0.15605(13) 0.0230(5) Uani 1 1 d . . . C42 C 0.14100(17) 0.33862(13) 0.18453(12) 0.0191(5) Uani 1 1 d . . . C43 C 0.06836(18) 0.37662(14) 0.14673(13) 0.0209(5) Uani 1 1 d . . . C44 C 0.0695(2) 0.41128(17) 0.07819(15) 0.0352(7) Uani 1 1 d . . . H44A H 0.0177 0.4348 0.0526 0.042 Uiso 1 1 calc R . . C45 C 0.1452(2) 0.4119(2) 0.04681(17) 0.0470(8) Uani 1 1 d . . . C46 C 0.2229(2) 0.38093(18) 0.08844(15) 0.0395(7) Uani 1 1 d . . . H46A H 0.2785 0.3849 0.0699 0.047 Uiso 1 1 calc R . . C47 C 0.38055(18) 0.23547(14) 0.67770(13) 0.0226(5) Uani 1 1 d . . . C48 C 0.3265(2) 0.18639(17) 0.71929(15) 0.0369(7) Uani 1 1 d . . . H48A H 0.3068 0.1294 0.7077 0.044 Uiso 1 1 calc R . . C49 C 0.3033(2) 0.22399(18) 0.77727(16) 0.0409(7) Uani 1 1 d . . . H49A H 0.2674 0.1923 0.8069 0.049 Uiso 1 1 calc R . . C50 C 0.3312(3) 0.30821(19) 0.79422(17) 0.0507(8) Uani 1 1 d . . . H50A H 0.3126 0.3319 0.8343 0.061 Uiso 1 1 calc R . . C51 C 0.3847(3) 0.35732(18) 0.75449(17) 0.0514(9) Uani 1 1 d . . . H51A H 0.4043 0.4143 0.7669 0.062 Uiso 1 1 calc R . . C52 C 0.4090(2) 0.31950(14) 0.69478(14) 0.0289(6) Uani 1 1 d . . . C53 C -0.11913(19) 0.42829(14) 0.20089(13) 0.0242(5) Uani 1 1 d . . . C54 C -0.1890(2) 0.46986(17) 0.20312(15) 0.0373(7) Uani 1 1 d . . . H54A H -0.1889 0.5176 0.1799 0.045 Uiso 1 1 calc R . . C55 C -0.2566(2) 0.43831(19) 0.24010(17) 0.0457(8) Uani 1 1 d . . . H55A H -0.3055 0.4644 0.2420 0.055 Uiso 1 1 calc R . . C56 C -0.2563(2) 0.36792(18) 0.27585(16) 0.0405(7) Uani 1 1 d . . . H56A H -0.3057 0.3479 0.3003 0.049 Uiso 1 1 calc R . . C57 C -0.18730(19) 0.32764(15) 0.27647(14) 0.0278(6) Uani 1 1 d . . . H57A H -0.1863 0.2812 0.3019 0.033 Uiso 1 1 calc R . . C58 C -0.11793(18) 0.35893(13) 0.23730(12) 0.0201(5) Uani 1 1 d . . . C59 C 0.77224(19) 0.34691(17) 0.53100(15) 0.0344(6) Uani 1 1 d . . . H59A H 0.8050 0.3560 0.5902 0.052 Uiso 1 1 calc R . . H59B H 0.7981 0.3957 0.5098 0.052 Uiso 1 1 calc R . . H59C H 0.7882 0.3022 0.5078 0.052 Uiso 1 1 calc R . . C60 C 0.1440(3) 0.4447(3) -0.0310(2) 0.0906(16) Uani 1 1 d . . . H60A H 0.0730 0.4297 -0.0694 0.136 Uiso 1 1 calc R . . H60B H 0.1850 0.4220 -0.0548 0.136 Uiso 1 1 calc R . . H60C H 0.1731 0.5034 -0.0193 0.136 Uiso 1 1 calc R . . C61 C 0.40386(18) 0.42020(13) 0.30903(14) 0.0237(5) Uani 1 1 d . . . H61A H 0.3682 0.4473 0.2662 0.028 Uiso 1 1 calc R . . H61B H 0.4755 0.4319 0.3109 0.028 Uiso 1 1 calc R . . C62 C 0.40478(17) 0.45446(13) 0.39029(13) 0.0222(5) Uani 1 1 d . . . H62A H 0.4518 0.4355 0.4342 0.027 Uiso 1 1 calc R . . H62B H 0.4318 0.5139 0.3981 0.027 Uiso 1 1 calc R . . C63 C 0.23756(18) 0.47699(13) 0.34848(14) 0.0247(5) Uani 1 1 d . . . H63A H 0.2687 0.5344 0.3708 0.037 Uiso 1 1 calc R . . H63B H 0.1683 0.4583 0.3506 0.037 Uiso 1 1 calc R . . H63C H 0.2335 0.4687 0.2920 0.037 Uiso 1 1 calc R . . C64 C 0.31273(18) 0.44929(14) 0.48281(13) 0.0244(5) Uani 1 1 d . . . H64A H 0.3477 0.5069 0.5024 0.037 Uiso 1 1 calc R . . H64B H 0.3533 0.4183 0.5156 0.037 Uiso 1 1 calc R . . H64C H 0.2447 0.4349 0.4874 0.037 Uiso 1 1 calc R . . C65 C -0.15760(17) 0.12798(14) 0.31282(13) 0.0201(5) Uani 1 1 d . . . H65A H -0.2329 0.1175 0.2920 0.024 Uiso 1 1 calc R . . H65B H -0.1273 0.1732 0.3585 0.024 Uiso 1 1 calc R . . C66 C -0.13460(17) 0.05396(13) 0.34439(13) 0.0205(5) Uani 1 1 d . . . C67 C -0.08248(18) 0.01272(14) 0.31318(13) 0.0239(5) Uani 1 1 d . . . H67A H -0.0631 0.0295 0.2688 0.029 Uiso 1 1 calc R . . C68 C -0.05822(19) -0.05297(14) 0.34591(14) 0.0286(6) Uani 1 1 d . . . H68A H -0.0223 -0.0805 0.3240 0.034 Uiso 1 1 calc R . . C69 C -0.0863(2) -0.07807(15) 0.41016(15) 0.0365(7) Uani 1 1 d . . . H69A H -0.0692 -0.1225 0.4330 0.044 Uiso 1 1 calc R . . C70 C -0.1394(2) -0.03832(16) 0.44107(16) 0.0378(7) Uani 1 1 d . . . H70A H -0.1594 -0.0559 0.4849 0.045 Uiso 1 1 calc R . . C71 C -0.16369(19) 0.02728(14) 0.40844(14) 0.0284(6) Uani 1 1 d . . . H71A H -0.2005 0.0541 0.4301 0.034 Uiso 1 1 calc R . . C72 C 0.10893(17) 0.22031(13) 0.44130(12) 0.0190(5) Uani 1 1 d . . . H72A H 0.1738 0.2106 0.4732 0.023 Uiso 1 1 calc R . . H72B H 0.0521 0.1701 0.4326 0.023 Uiso 1 1 calc R . . C73 C 0.09319(18) 0.28649(13) 0.48947(13) 0.0205(5) Uani 1 1 d . . . C74 C 0.1363(2) 0.30157(16) 0.57372(14) 0.0351(7) Uani 1 1 d . . . H74A H 0.1765 0.2701 0.6016 0.042 Uiso 1 1 calc R . . C75 C 0.1210(3) 0.36223(18) 0.61734(16) 0.0527(9) Uani 1 1 d . . . H75A H 0.1506 0.3717 0.6749 0.063 Uiso 1 1 calc R . . C76 C 0.0634(3) 0.40899(18) 0.57818(16) 0.0487(8) Uani 1 1 d . . . H76A H 0.0533 0.4506 0.6084 0.058 Uiso 1 1 calc R . . C77 C 0.0206(2) 0.39475(16) 0.49478(15) 0.0353(6) Uani 1 1 d . . . H77A H -0.0196 0.4264 0.4672 0.042 Uiso 1 1 calc R . . C78 C 0.03592(18) 0.33459(14) 0.45116(14) 0.0256(5) Uani 1 1 d . . . H78A H 0.0066 0.3259 0.3936 0.031 Uiso 1 1 calc R . . C1S C 0.5057(4) 0.5234(2) -0.0746(3) 0.0979(17) Uani 1 1 d . . . C2S C 0.4538(4) 0.5562(2) -0.0361(4) 0.100(2) Uani 1 1 d . . . C3S C 0.4480(4) 0.5310(3) 0.0370(4) 0.104(2) Uani 1 1 d . . . C4S C 0.3829(14) 0.5750(7) 0.0982(11) 0.60(2) Uani 1 1 d . . . C5S C 0.9557(6) 0.3200(5) 0.7396(5) 0.088(3) Uani 0.50 1 d P A 1 C5S' C 0.8452(11) 0.1865(7) 0.6457(7) 0.155(5) Uani 0.50 1 d P A 2 C6S C 0.8650(4) 0.3088(3) 0.7477(3) 0.0960(18) Uani 1 1 d . . . C7S C 0.7924(5) 0.2302(3) 0.7158(3) 0.117(2) Uani 1 1 d . A . C8S C 0.7012(5) 0.2118(4) 0.7286(4) 0.138(3) Uani 1 1 d . . . C9S C 0.6728(4) 0.2657(4) 0.7703(3) 0.114(2) Uani 1 1 d . A . C10S C 0.7441(5) 0.3454(3) 0.8022(2) 0.1085(19) Uani 1 1 d . . . C11S C 0.8385(4) 0.3644(3) 0.7899(2) 0.0822(14) Uani 1 1 d . A . 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 Mg1 0.0137(4) 0.0195(4) 0.0150(3) 0.0030(3) 0.0044(3) 0.0066(3) Mg2 0.0140(4) 0.0206(4) 0.0140(3) 0.0035(3) 0.0041(3) 0.0063(3) Mg3 0.0157(4) 0.0170(4) 0.0153(3) 0.0036(3) 0.0040(3) 0.0058(3) O1 0.0151(8) 0.0294(9) 0.0171(7) 0.0061(6) 0.0045(6) 0.0113(7) O2 0.0139(8) 0.0233(8) 0.0131(7) 0.0022(6) 0.0045(6) 0.0069(7) O3 0.0147(8) 0.0215(8) 0.0203(8) 0.0060(6) 0.0048(6) 0.0046(7) O4 0.0178(8) 0.0183(8) 0.0159(7) 0.0063(6) 0.0036(6) 0.0064(7) O5 0.0139(8) 0.0232(8) 0.0171(7) 0.0082(6) 0.0069(6) 0.0061(7) O6 0.0171(8) 0.0216(8) 0.0125(7) 0.0052(6) 0.0052(6) 0.0068(7) N1 0.0265(11) 0.0219(10) 0.0165(9) 0.0038(8) 0.0078(8) 0.0116(9) N2 0.0162(10) 0.0186(10) 0.0186(9) 0.0028(7) 0.0077(8) 0.0073(8) N3 0.0206(11) 0.0183(10) 0.0208(9) 0.0043(8) 0.0085(8) 0.0082(8) N4 0.0163(10) 0.0203(10) 0.0143(9) 0.0034(7) 0.0056(7) 0.0063(8) N5 0.0138(10) 0.0223(10) 0.0168(9) 0.0025(7) 0.0054(7) 0.0074(8) N6 0.0183(10) 0.0285(11) 0.0240(10) 0.0066(8) 0.0095(8) 0.0127(9) N7 0.0142(10) 0.0229(10) 0.0186(9) 0.0021(8) 0.0069(8) 0.0066(8) N8 0.0153(10) 0.0220(10) 0.0203(9) 0.0021(8) 0.0064(8) 0.0078(8) N9 0.0279(12) 0.0203(10) 0.0260(10) 0.0073(8) 0.0121(9) 0.0059(9) N10 0.0202(11) 0.0184(10) 0.0179(9) 0.0048(8) 0.0043(8) 0.0063(8) N11 0.0473(14) 0.0221(11) 0.0245(10) 0.0030(8) 0.0159(10) 0.0100(10) N12 0.0232(11) 0.0215(10) 0.0186(9) 0.0065(8) 0.0110(8) 0.0082(9) N13 0.0229(11) 0.0211(10) 0.0180(9) 0.0075(8) 0.0072(8) 0.0122(9) N14 0.0290(12) 0.0262(11) 0.0258(10) 0.0096(8) 0.0103(9) 0.0178(10) N15 0.0195(10) 0.0227(10) 0.0165(9) 0.0073(8) 0.0051(8) 0.0100(8) N16 0.0179(10) 0.0183(10) 0.0222(9) 0.0042(8) 0.0063(8) 0.0067(8) C1 0.0175(12) 0.0168(11) 0.0161(10) 0.0016(8) 0.0046(9) 0.0076(10) C2 0.0182(12) 0.0172(11) 0.0144(10) 0.0024(8) 0.0048(9) 0.0077(9) C3 0.0166(12) 0.0209(12) 0.0203(11) 0.0016(9) 0.0083(9) 0.0083(10) C4 0.0163(12) 0.0205(12) 0.0203(11) 0.0012(9) 0.0040(9) 0.0085(10) C5 0.0213(12) 0.0189(11) 0.0157(10) 0.0041(9) 0.0054(9) 0.0086(10) C6 0.0167(12) 0.0177(11) 0.0178(10) 0.0005(9) 0.0062(9) 0.0064(9) C7 0.0201(12) 0.0262(12) 0.0177(11) 0.0070(9) 0.0065(9) 0.0117(10) C8 0.0161(12) 0.0258(12) 0.0165(10) 0.0073(9) 0.0056(9) 0.0086(10) C9 0.0122(11) 0.0234(12) 0.0176(10) 0.0066(9) 0.0056(9) 0.0049(10) C10 0.0151(12) 0.0198(11) 0.0162(10) 0.0029(9) 0.0063(9) 0.0026(9) C11 0.0166(12) 0.0220(12) 0.0155(10) 0.0048(9) 0.0058(9) 0.0071(10) C12 0.0186(12) 0.0284(13) 0.0217(11) 0.0038(10) 0.0098(10) 0.0085(10) C13 0.0214(13) 0.0335(14) 0.0175(11) 0.0041(10) 0.0097(10) 0.0088(11) C14 0.0191(12) 0.0314(13) 0.0141(10) 0.0068(9) 0.0060(9) 0.0071(11) C15 0.0183(12) 0.0202(12) 0.0211(11) 0.0061(9) 0.0079(9) 0.0087(10) C16 0.0340(15) 0.0244(13) 0.0169(11) 0.0037(9) 0.0068(10) 0.0119(11) C17 0.0303(14) 0.0326(14) 0.0196(11) 0.0110(10) 0.0088(10) 0.0140(12) C18 0.0265(14) 0.0241(13) 0.0302(13) 0.0128(10) 0.0113(11) 0.0124(11) C19 0.0270(14) 0.0167(12) 0.0322(13) 0.0045(10) 0.0132(11) 0.0088(10) C20 0.0130(11) 0.0217(12) 0.0213(11) 0.0038(9) 0.0068(9) 0.0064(10) C21 0.0138(11) 0.0162(11) 0.0204(11) 0.0025(9) 0.0039(9) 0.0040(9) C22 0.0236(13) 0.0241(12) 0.0213(11) 0.0071(9) 0.0094(10) 0.0119(11) C23 0.0268(14) 0.0307(14) 0.0242(12) 0.0092(10) 0.0059(10) 0.0135(12) C24 0.0216(13) 0.0343(14) 0.0333(13) 0.0134(11) 0.0106(11) 0.0170(12) C25 0.0227(13) 0.0330(14) 0.0315(13) 0.0087(11) 0.0133(11) 0.0148(11) C26 0.0159(12) 0.0208(12) 0.0224(11) 0.0036(9) 0.0075(9) 0.0061(10) C27 0.0218(13) 0.0392(15) 0.0248(12) 0.0101(11) 0.0090(10) 0.0181(12) C28 0.0298(15) 0.0519(17) 0.0215(12) 0.0080(11) 0.0129(11) 0.0194(13) C29 0.0171(12) 0.0310(13) 0.0159(11) 0.0002(9) 0.0018(9) 0.0101(11) C30 0.0166(12) 0.0285(13) 0.0229(12) -0.0018(10) 0.0032(10) 0.0054(10) C31 0.0269(14) 0.0230(13) 0.0302(13) 0.0013(10) 0.0109(11) 0.0051(11) C32 0.0202(13) 0.0272(13) 0.0343(13) -0.0019(11) 0.0092(11) 0.0085(11) C33 0.0176(12) 0.0138(11) 0.0188(10) 0.0042(8) 0.0049(9) 0.0062(9) C34 0.0206(12) 0.0151(11) 0.0176(10) 0.0044(8) 0.0070(9) 0.0059(10) C35 0.0183(12) 0.0179(11) 0.0208(11) 0.0033(9) 0.0021(9) 0.0056(10) C36 0.0190(13) 0.0193(12) 0.0276(12) 0.0028(9) 0.0048(10) 0.0073(10) C37 0.0230(13) 0.0214(12) 0.0236(11) 0.0061(9) 0.0102(10) 0.0093(10) C38 0.0180(12) 0.0185(11) 0.0203(11) 0.0039(9) 0.0049(9) 0.0082(10) C39 0.0210(13) 0.0267(13) 0.0188(11) 0.0069(9) 0.0073(9) 0.0125(10) C40 0.0226(13) 0.0331(14) 0.0180(11) 0.0080(10) 0.0082(10) 0.0141(11) C41 0.0253(13) 0.0293(13) 0.0197(11) 0.0099(10) 0.0088(10) 0.0145(11) C42 0.0206(13) 0.0209(12) 0.0157(10) 0.0061(9) 0.0048(9) 0.0075(10) C43 0.0211(13) 0.0270(13) 0.0204(11) 0.0092(9) 0.0108(10) 0.0116(10) C44 0.0352(16) 0.0555(18) 0.0340(14) 0.0284(13) 0.0197(12) 0.0307(14) C45 0.0441(18) 0.084(2) 0.0428(16) 0.0445(16) 0.0290(14) 0.0425(18) C46 0.0366(16) 0.070(2) 0.0348(14) 0.0313(14) 0.0243(13) 0.0342(16) C47 0.0241(13) 0.0244(13) 0.0192(11) 0.0050(9) 0.0065(10) 0.0085(11) C48 0.0457(18) 0.0346(15) 0.0335(14) 0.0110(12) 0.0179(13) 0.0114(14) C49 0.0516(19) 0.0488(18) 0.0301(14) 0.0147(13) 0.0246(13) 0.0141(15) C50 0.081(3) 0.057(2) 0.0333(15) 0.0106(14) 0.0358(16) 0.0313(19) C51 0.096(3) 0.0346(16) 0.0397(16) 0.0074(13) 0.0400(18) 0.0250(18) C52 0.0410(16) 0.0263(13) 0.0225(12) 0.0054(10) 0.0132(11) 0.0126(12) C53 0.0304(14) 0.0271(13) 0.0201(11) 0.0066(10) 0.0098(10) 0.0149(11) C54 0.0491(18) 0.0490(17) 0.0361(14) 0.0209(13) 0.0242(13) 0.0361(15) C55 0.058(2) 0.066(2) 0.0449(16) 0.0252(15) 0.0321(15) 0.0486(18) C56 0.0472(18) 0.0576(19) 0.0372(15) 0.0215(14) 0.0288(14) 0.0287(16) C57 0.0293(15) 0.0352(14) 0.0257(12) 0.0088(11) 0.0143(11) 0.0141(12) C58 0.0232(13) 0.0216(12) 0.0157(10) 0.0030(9) 0.0052(9) 0.0093(10) C59 0.0226(14) 0.0444(16) 0.0343(14) 0.0039(12) 0.0071(11) 0.0115(13) C60 0.078(3) 0.186(5) 0.080(3) 0.106(3) 0.063(2) 0.096(3) C61 0.0213(13) 0.0251(13) 0.0276(12) 0.0109(10) 0.0113(10) 0.0075(10) C62 0.0162(12) 0.0194(12) 0.0279(12) 0.0056(9) 0.0046(10) 0.0043(10) C63 0.0250(14) 0.0190(12) 0.0275(12) 0.0027(10) 0.0047(10) 0.0084(10) C64 0.0250(14) 0.0198(12) 0.0228(12) -0.0011(9) 0.0047(10) 0.0035(10) C65 0.0152(12) 0.0287(13) 0.0173(11) 0.0070(9) 0.0053(9) 0.0082(10) C66 0.0157(12) 0.0218(12) 0.0177(11) 0.0037(9) 0.0020(9) 0.0009(10) C67 0.0226(13) 0.0255(13) 0.0222(11) 0.0068(10) 0.0077(10) 0.0049(11) C68 0.0319(15) 0.0248(13) 0.0314(13) 0.0068(10) 0.0121(11) 0.0109(11) C69 0.0498(18) 0.0278(14) 0.0353(14) 0.0162(12) 0.0159(13) 0.0144(13) C70 0.0544(19) 0.0332(15) 0.0326(14) 0.0182(12) 0.0244(14) 0.0109(14) C71 0.0320(15) 0.0276(13) 0.0271(12) 0.0080(10) 0.0148(11) 0.0056(11) C72 0.0196(12) 0.0221(12) 0.0151(10) 0.0050(9) 0.0055(9) 0.0064(10) C73 0.0223(13) 0.0212(12) 0.0187(11) 0.0041(9) 0.0090(10) 0.0054(10) C74 0.0496(18) 0.0345(15) 0.0231(12) 0.0047(11) 0.0082(12) 0.0216(14) C75 0.085(3) 0.0546(19) 0.0218(13) -0.0027(13) 0.0113(15) 0.0386(19) C76 0.073(2) 0.0482(18) 0.0338(15) -0.0034(13) 0.0153(15) 0.0380(18) C77 0.0350(16) 0.0369(15) 0.0365(14) 0.0023(12) 0.0089(12) 0.0203(13) C78 0.0250(14) 0.0310(14) 0.0220(12) 0.0039(10) 0.0072(10) 0.0118(11) C1S 0.081(3) 0.037(2) 0.126(4) -0.005(2) -0.016(3) 0.008(2) C2S 0.083(4) 0.033(2) 0.108(4) -0.006(2) -0.048(3) 0.000(2) C3S 0.054(3) 0.057(3) 0.149(5) -0.031(3) -0.019(3) 0.010(2) C4S 0.54(3) 0.188(11) 0.50(2) 0.215(14) -0.35(2) -0.156(13) C5S 0.036(5) 0.098(7) 0.102(7) 0.044(5) 0.000(4) 0.004(5) C5S' 0.221(15) 0.113(9) 0.104(8) 0.029(7) 0.004(9) 0.073(10) C6S 0.110(4) 0.060(3) 0.061(3) 0.022(2) -0.034(3) 0.015(3) C7S 0.125(5) 0.067(3) 0.087(3) 0.014(2) -0.060(3) 0.034(3) C8S 0.107(5) 0.092(4) 0.120(5) 0.071(4) -0.060(4) -0.005(4) C9S 0.109(4) 0.106(4) 0.060(3) 0.059(3) -0.026(3) -0.013(4) C10S 0.109(4) 0.119(4) 0.051(2) 0.056(3) -0.004(3) -0.004(3) C11S 0.091(4) 0.067(3) 0.048(2) 0.032(2) -0.011(2) 0.001(3) _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 Mg1 O1 1.9138(16) . ? Mg1 O5 1.9659(15) . ? Mg1 O2 1.9894(16) . ? Mg1 N8 2.1557(19) . ? Mg1 N7 2.2600(18) . ? Mg1 Mg2 2.9992(10) . ? Mg2 O5 1.9621(16) . ? Mg2 O6 1.9804(15) . ? Mg2 O4 2.0060(17) . ? Mg2 O2 2.0344(15) . ? Mg2 N4 2.3189(18) . ? Mg2 N12 2.4361(19) . ? Mg2 Mg3 3.0673(10) . ? Mg3 O3 1.9347(15) . ? Mg3 O6 1.9696(17) . ? Mg3 O4 1.9967(15) . ? Mg3 N16 2.1638(19) . ? Mg3 N15 2.249(2) . ? O1 C1 1.303(2) . ? O2 C10 1.325(2) . ? O3 C33 1.304(3) . ? O4 C42 1.319(2) . ? O5 C65 1.403(3) . ? O6 C72 1.412(2) . ? N1 N2 1.330(2) . ? N1 C15 1.356(3) . ? N2 N3 1.332(2) . ? N2 C2 1.437(3) . ? N3 C20 1.361(3) . ? N4 N5 1.353(2) . ? N4 C21 1.363(3) . ? N5 N6 1.330(2) . ? N5 C11 1.435(3) . ? N6 C26 1.348(3) . ? N7 C29 1.486(3) . ? N7 C8 1.493(3) . ? N7 C7 1.503(3) . ? N8 C32 1.474(3) . ? N8 C31 1.479(3) . ? N8 C30 1.497(3) . ? N9 N10 1.322(3) . ? N9 C47 1.359(3) . ? N10 N11 1.327(2) . ? N10 C34 1.435(3) . ? N11 C52 1.354(3) . ? N12 N13 1.346(2) . ? N12 C58 1.358(3) . ? N13 N14 1.333(2) . ? N13 C43 1.433(3) . ? N14 C53 1.352(3) . ? N15 C61 1.490(3) . ? N15 C40 1.494(3) . ? N15 C39 1.494(3) . ? N16 C64 1.479(3) . ? N16 C63 1.483(3) . ? N16 C62 1.486(3) . ? C1 C2 1.400(3) . ? C1 C6 1.418(3) . ? C2 C3 1.383(3) . ? C3 C4 1.392(3) . ? C3 H3B 0.9500 . ? C4 C5 1.393(3) . ? C4 C27 1.508(3) . ? C5 C6 1.392(3) . ? C5 H5A 0.9500 . ? C6 C7 1.500(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.502(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.385(3) . ? C9 C10 1.417(3) . ? C10 C11 1.405(3) . ? C11 C12 1.403(3) . ? C12 C13 1.379(3) . ? C12 H12A 0.9500 . ? C13 C14 1.398(3) . ? C13 C28 1.507(3) . ? C14 H14B 0.9500 . ? C15 C20 1.403(3) . ? C15 C16 1.414(3) . ? C16 C17 1.360(3) . ? C16 H16A 0.9500 . ? C17 C18 1.411(3) . ? C17 H17A 0.9500 . ? C18 C19 1.364(3) . ? C18 H18A 0.9500 . ? C19 C20 1.409(3) . ? C19 H19A 0.9500 . ? C21 C26 1.404(3) . ? C21 C22 1.407(3) . ? C22 C23 1.366(3) . ? C22 H22A 0.9500 . ? C23 C24 1.417(3) . ? C23 H23A 0.9500 . ? C24 C25 1.359(3) . ? C24 H24A 0.9500 . ? C25 C26 1.418(3) . ? C25 H25A 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.502(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.410(3) . ? C33 C38 1.416(3) . ? C34 C35 1.385(3) . ? C35 C36 1.385(3) . ? C35 H35A 0.9500 . ? C36 C37 1.390(3) . ? C36 C59 1.512(3) . ? C37 C38 1.378(3) . ? C37 H37A 0.9500 . ? C38 C39 1.507(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.498(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.386(3) . ? C41 C42 1.402(3) . ? C42 C43 1.402(3) . ? C43 C44 1.385(3) . ? C44 C45 1.380(4) . ? C44 H44A 0.9500 . ? C45 C46 1.392(3) . ? C45 C60 1.513(4) . ? C46 H46A 0.9500 . ? C47 C52 1.400(3) . ? C47 C48 1.402(3) . ? C48 C49 1.367(4) . ? C48 H48A 0.9500 . ? C49 C50 1.404(4) . ? C49 H49A 0.9500 . ? C50 C51 1.373(4) . ? C50 H50A 0.9500 . ? C51 C52 1.404(4) . ? C51 H51A 0.9500 . ? C53 C58 1.405(3) . ? C53 C54 1.407(3) . ? C54 C55 1.360(4) . ? C54 H54A 0.9500 . ? C55 C56 1.414(4) . ? C55 H55A 0.9500 . ? C56 C57 1.369(3) . ? C56 H56A 0.9500 . ? C57 C58 1.408(3) . ? C57 H57A 0.9500 . ? 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 1.520(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.513(3) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.387(3) . ? C66 C71 1.391(3) . ? C67 C68 1.392(3) . ? C67 H67A 0.9500 . ? C68 C69 1.379(3) . ? C68 H68A 0.9500 . ? C69 C70 1.378(4) . ? C69 H69A 0.9500 . ? C70 C71 1.390(3) . ? C70 H70A 0.9500 . ? C71 H71A 0.9500 . ? C72 C73 1.511(3) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C78 1.389(3) . ? C73 C74 1.390(3) . ? C74 C75 1.386(4) . ? C74 H74A 0.9500 . ? C75 C76 1.378(4) . ? C75 H75A 0.9500 . ? C76 C77 1.376(4) . ? C76 H76A 0.9500 . ? C77 C78 1.380(3) . ? C77 H77A 0.9500 . ? C78 H78A 0.9500 . ? C1S C2S 1.373(7) . ? C1S C3S 1.387(7) 2_665 ? C2S C3S 1.407(8) . ? C3S C1S 1.387(7) 2_665 ? C3S C4S 1.90(3) . ? C5S C6S 1.329(9) . ? C5S' C7S 1.881(15) . ? C6S C11S 1.401(7) . ? C6S C7S 1.433(7) . ? C7S C8S 1.368(9) . ? C8S C9S 1.391(9) . ? C9S C10S 1.440(7) . ? C10S C11S 1.407(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mg1 O5 95.94(7) . . ? O1 Mg1 O2 152.58(7) . . ? O5 Mg1 O2 80.63(6) . . ? O1 Mg1 N8 98.63(7) . . ? O5 Mg1 N8 113.89(7) . . ? O2 Mg1 N8 107.66(7) . . ? O1 Mg1 N7 88.86(7) . . ? O5 Mg1 N7 162.14(7) . . ? O2 Mg1 N7 87.18(7) . . ? N8 Mg1 N7 82.18(7) . . ? O1 Mg1 Mg2 123.44(5) . . ? O5 Mg1 Mg2 40.18(5) . . ? O2 Mg1 Mg2 42.39(4) . . ? N8 Mg1 Mg2 127.48(5) . . ? N7 Mg1 Mg2 124.07(6) . . ? O5 Mg2 O6 107.94(7) . . ? O5 Mg2 O4 166.16(7) . . ? O6 Mg2 O4 77.47(6) . . ? O5 Mg2 O2 79.62(6) . . ? O6 Mg2 O2 170.83(7) . . ? O4 Mg2 O2 96.37(6) . . ? O5 Mg2 N4 106.12(7) . . ? O6 Mg2 N4 95.61(6) . . ? O4 Mg2 N4 85.62(7) . . ? O2 Mg2 N4 76.99(6) . . ? O5 Mg2 N12 90.70(7) . . ? O6 Mg2 N12 107.57(6) . . ? O4 Mg2 N12 75.48(6) . . ? O2 Mg2 N12 76.98(6) . . ? N4 Mg2 N12 145.69(7) . . ? O5 Mg2 Mg1 40.27(4) . . ? O6 Mg2 Mg1 147.30(6) . . ? O4 Mg2 Mg1 131.45(5) . . ? O2 Mg2 Mg1 41.24(4) . . ? N4 Mg2 Mg1 100.94(5) . . ? N12 Mg2 Mg1 72.73(5) . . ? O5 Mg2 Mg3 146.86(5) . . ? O6 Mg2 Mg3 38.93(5) . . ? O4 Mg2 Mg3 39.86(4) . . ? O2 Mg2 Mg3 133.39(5) . . ? N4 Mg2 Mg3 83.12(5) . . ? N12 Mg2 Mg3 99.09(5) . . ? Mg1 Mg2 Mg3 170.58(3) . . ? O3 Mg3 O6 99.39(7) . . ? O3 Mg3 O4 159.76(7) . . ? O6 Mg3 O4 77.94(6) . . ? O3 Mg3 N16 98.07(7) . . ? O6 Mg3 N16 120.21(7) . . ? O4 Mg3 N16 100.55(7) . . ? O3 Mg3 N15 90.63(7) . . ? O6 Mg3 N15 152.59(7) . . ? O4 Mg3 N15 83.86(7) . . ? N16 Mg3 N15 83.02(7) . . ? O3 Mg3 Mg2 130.51(6) . . ? O6 Mg3 Mg2 39.18(4) . . ? O4 Mg3 Mg2 40.09(5) . . ? N16 Mg3 Mg2 123.86(5) . . ? N15 Mg3 Mg2 117.11(5) . . ? C1 O1 Mg1 134.58(13) . . ? C10 O2 Mg1 125.08(13) . . ? C10 O2 Mg2 135.90(13) . . ? Mg1 O2 Mg2 96.37(6) . . ? C33 O3 Mg3 130.76(14) . . ? C42 O4 Mg3 132.63(14) . . ? C42 O4 Mg2 127.28(13) . . ? Mg3 O4 Mg2 100.05(7) . . ? C65 O5 Mg2 133.08(13) . . ? C65 O5 Mg1 125.46(13) . . ? Mg2 O5 Mg1 99.56(7) . . ? C72 O6 Mg3 121.70(13) . . ? C72 O6 Mg2 136.41(14) . . ? Mg3 O6 Mg2 101.89(7) . . ? N2 N1 C15 102.41(17) . . ? N1 N2 N3 117.70(17) . . ? N1 N2 C2 121.33(17) . . ? N3 N2 C2 120.70(16) . . ? N2 N3 C20 102.31(16) . . ? N5 N4 C21 102.98(16) . . ? N5 N4 Mg2 125.63(12) . . ? C21 N4 Mg2 127.68(13) . . ? N6 N5 N4 116.00(16) . . ? N6 N5 C11 119.25(17) . . ? N4 N5 C11 124.74(16) . . ? N5 N6 C26 103.53(17) . . ? C29 N7 C8 110.97(16) . . ? C29 N7 C7 111.98(16) . . ? C8 N7 C7 106.22(16) . . ? C29 N7 Mg1 106.52(13) . . ? C8 N7 Mg1 111.44(12) . . ? C7 N7 Mg1 109.78(12) . . ? C32 N8 C31 109.47(18) . . ? C32 N8 C30 110.97(17) . . ? C31 N8 C30 109.10(18) . . ? C32 N8 Mg1 114.68(14) . . ? C31 N8 Mg1 109.01(13) . . ? C30 N8 Mg1 103.38(13) . . ? N10 N9 C47 102.88(18) . . ? N9 N10 N11 117.36(18) . . ? N9 N10 C34 121.99(17) . . ? N11 N10 C34 120.64(18) . . ? N10 N11 C52 102.69(19) . . ? N13 N12 C58 103.10(17) . . ? N13 N12 Mg2 120.19(13) . . ? C58 N12 Mg2 136.56(15) . . ? N14 N13 N12 116.18(18) . . ? N14 N13 C43 118.84(18) . . ? N12 N13 C43 124.94(17) . . ? N13 N14 C53 103.28(18) . . ? C61 N15 C40 110.72(17) . . ? C61 N15 C39 112.40(17) . . ? C40 N15 C39 104.92(16) . . ? C61 N15 Mg3 106.14(13) . . ? C40 N15 Mg3 114.40(14) . . ? C39 N15 Mg3 108.39(13) . . ? C64 N16 C63 108.33(17) . . ? C64 N16 C62 109.07(17) . . ? C63 N16 C62 110.49(18) . . ? C64 N16 Mg3 111.49(14) . . ? C63 N16 Mg3 113.32(13) . . ? C62 N16 Mg3 104.05(12) . . ? O1 C1 C2 120.49(19) . . ? O1 C1 C6 122.8(2) . . ? C2 C1 C6 116.69(18) . . ? C3 C2 C1 123.19(19) . . ? C3 C2 N2 120.1(2) . . ? C1 C2 N2 116.66(18) . . ? C2 C3 C4 120.1(2) . . ? C2 C3 H3B 119.9 . . ? C4 C3 H3B 119.9 . . ? C3 C4 C5 117.41(19) . . ? C3 C4 C27 121.4(2) . . ? C5 C4 C27 121.2(2) . . ? C6 C5 C4 123.2(2) . . ? C6 C5 H5A 118.4 . . ? C4 C5 H5A 118.4 . . ? C5 C6 C1 119.3(2) . . ? C5 C6 C7 120.70(19) . . ? C1 C6 C7 119.57(18) . . ? C6 C7 N7 117.47(18) . . ? C6 C7 H7A 107.9 . . ? N7 C7 H7A 107.9 . . ? C6 C7 H7B 107.9 . . ? N7 C7 H7B 107.9 . . ? H7A C7 H7B 107.2 . . ? N7 C8 C9 115.02(18) . . ? N7 C8 H8A 108.5 . . ? C9 C8 H8A 108.5 . . ? N7 C8 H8B 108.5 . . ? C9 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C14 C9 C10 120.36(19) . . ? C14 C9 C8 121.19(18) . . ? C10 C9 C8 118.38(18) . . ? O2 C10 C11 123.41(18) . . ? O2 C10 C9 119.29(19) . . ? C11 C10 C9 117.26(19) . . ? C12 C11 C10 121.17(19) . . ? C12 C11 N5 116.92(18) . . ? C10 C11 N5 121.91(18) . . ? C13 C12 C11 121.2(2) . . ? C13 C12 H12A 119.4 . . ? C11 C12 H12A 119.4 . . ? C12 C13 C14 118.0(2) . . ? C12 C13 C28 121.0(2) . . ? C14 C13 C28 121.0(2) . . ? C9 C14 C13 122.1(2) . . ? C9 C14 H14B 119.0 . . ? C13 C14 H14B 119.0 . . ? N1 C15 C20 108.95(18) . . ? N1 C15 C16 130.4(2) . . ? C20 C15 C16 120.7(2) . . ? C17 C16 C15 116.9(2) . . ? C17 C16 H16A 121.6 . . ? C15 C16 H16A 121.6 . . ? C16 C17 C18 122.6(2) . . ? C16 C17 H17A 118.7 . . ? C18 C17 H17A 118.7 . . ? C19 C18 C17 121.6(2) . . ? C19 C18 H18A 119.2 . . ? C17 C18 H18A 119.2 . . ? C18 C19 C20 117.0(2) . . ? C18 C19 H19A 121.5 . . ? C20 C19 H19A 121.5 . . ? N3 C20 C15 108.62(18) . . ? N3 C20 C19 130.1(2) . . ? C15 C20 C19 121.31(19) . . ? N4 C21 C26 108.11(18) . . ? N4 C21 C22 130.3(2) . . ? C26 C21 C22 121.61(19) . . ? C23 C22 C21 116.4(2) . . ? C23 C22 H22A 121.8 . . ? C21 C22 H22A 121.8 . . ? C22 C23 C24 122.2(2) . . ? C22 C23 H23A 118.9 . . ? C24 C23 H23A 118.9 . . ? C25 C24 C23 122.4(2) . . ? C25 C24 H24A 118.8 . . ? C23 C24 H24A 118.8 . . ? C24 C25 C26 116.4(2) . . ? C24 C25 H25A 121.8 . . ? C26 C25 H25A 121.8 . . ? N6 C26 C21 109.38(18) . . ? N6 C26 C25 129.6(2) . . ? C21 C26 C25 121.1(2) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C13 C28 H28A 109.5 . . ? C13 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C13 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N7 C29 C30 112.56(17) . . ? N7 C29 H29A 109.1 . . ? C30 C29 H29A 109.1 . . ? N7 C29 H29B 109.1 . . ? C30 C29 H29B 109.1 . . ? H29A C29 H29B 107.8 . . ? N8 C30 C29 112.64(19) . . ? N8 C30 H30A 109.1 . . ? C29 C30 H30A 109.1 . . ? N8 C30 H30B 109.1 . . ? C29 C30 H30B 109.1 . . ? H30A C30 H30B 107.8 . . ? N8 C31 H31A 109.5 . . ? N8 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N8 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N8 C32 H32A 109.5 . . ? N8 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N8 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 C34 122.5(2) . . ? O3 C33 C38 122.68(19) . . ? C34 C33 C38 114.9(2) . . ? C35 C34 C33 123.3(2) . . ? C35 C34 N10 118.59(18) . . ? C33 C34 N10 117.99(19) . . ? C36 C35 C34 120.7(2) . . ? C36 C35 H35A 119.6 . . ? C34 C35 H35A 119.6 . . ? C35 C36 C37 117.0(2) . . ? C35 C36 C59 122.6(2) . . ? C37 C36 C59 120.4(2) . . ? C38 C37 C36 123.0(2) . . ? C38 C37 H37A 118.5 . . ? C36 C37 H37A 118.5 . . ? C37 C38 C33 121.1(2) . . ? C37 C38 C39 119.5(2) . . ? C33 C38 C39 119.2(2) . . ? N15 C39 C38 116.50(17) . . ? N15 C39 H39A 108.2 . . ? C38 C39 H39A 108.2 . . ? N15 C39 H39B 108.2 . . ? C38 C39 H39B 108.2 . . ? H39A C39 H39B 107.3 . . ? N15 C40 C41 115.33(18) . . ? N15 C40 H40A 108.4 . . ? C41 C40 H40A 108.4 . . ? N15 C40 H40B 108.4 . . ? C41 C40 H40B 108.4 . . ? H40A C40 H40B 107.5 . . ? C46 C41 C42 119.7(2) . . ? C46 C41 C40 121.3(2) . . ? C42 C41 C40 119.01(19) . . ? O4 C42 C43 122.5(2) . . ? O4 C42 C41 119.87(18) . . ? C43 C42 C41 117.60(19) . . ? C44 C43 C42 121.6(2) . . ? C44 C43 N13 117.99(19) . . ? C42 C43 N13 120.40(19) . . ? C45 C44 C43 120.5(2) . . ? C45 C44 H44A 119.8 . . ? C43 C44 H44A 119.8 . . ? C44 C45 C46 118.1(2) . . ? C44 C45 C60 121.3(2) . . ? C46 C45 C60 120.6(2) . . ? C41 C46 C45 122.1(2) . . ? C41 C46 H46A 118.9 . . ? C45 C46 H46A 118.9 . . ? N9 C47 C52 108.3(2) . . ? N9 C47 C48 130.5(2) . . ? C52 C47 C48 121.2(2) . . ? C49 C48 C47 117.2(2) . . ? C49 C48 H48A 121.4 . . ? C47 C48 H48A 121.4 . . ? C48 C49 C50 121.7(3) . . ? C48 C49 H49A 119.1 . . ? C50 C49 H49A 119.1 . . ? C51 C50 C49 121.9(3) . . ? C51 C50 H50A 119.0 . . ? C49 C50 H50A 119.0 . . ? C50 C51 C52 116.9(3) . . ? C50 C51 H51A 121.5 . . ? C52 C51 H51A 121.5 . . ? N11 C52 C47 108.7(2) . . ? N11 C52 C51 130.3(2) . . ? C47 C52 C51 121.0(2) . . ? N14 C53 C58 109.08(19) . . ? N14 C53 C54 129.7(2) . . ? C58 C53 C54 121.2(2) . . ? C55 C54 C53 116.8(2) . . ? C55 C54 H54A 121.6 . . ? C53 C54 H54A 121.6 . . ? C54 C55 C56 122.1(2) . . ? C54 C55 H55A 119.0 . . ? C56 C55 H55A 119.0 . . ? C57 C56 C55 122.3(3) . . ? C57 C56 H56A 118.8 . . ? C55 C56 H56A 118.8 . . ? C56 C57 C58 116.2(2) . . ? C56 C57 H57A 121.9 . . ? C58 C57 H57A 121.9 . . ? N12 C58 C53 108.4(2) . . ? N12 C58 C57 130.1(2) . . ? C53 C58 C57 121.4(2) . . ? C36 C59 H59A 109.5 . . ? C36 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C36 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C45 C60 H60A 109.5 . . ? C45 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C45 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N15 C61 C62 112.66(19) . . ? N15 C61 H61A 109.1 . . ? C62 C61 H61A 109.1 . . ? N15 C61 H61B 109.1 . . ? C62 C61 H61B 109.1 . . ? H61A C61 H61B 107.8 . . ? N16 C62 C61 112.91(18) . . ? N16 C62 H62A 109.0 . . ? C61 C62 H62A 109.0 . . ? N16 C62 H62B 109.0 . . ? C61 C62 H62B 109.0 . . ? H62A C62 H62B 107.8 . . ? N16 C63 H63A 109.5 . . ? N16 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? N16 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N16 C64 H64A 109.5 . . ? N16 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? N16 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? O5 C65 C66 113.89(18) . . ? O5 C65 H65A 108.8 . . ? C66 C65 H65A 108.8 . . ? O5 C65 H65B 108.8 . . ? C66 C65 H65B 108.8 . . ? H65A C65 H65B 107.7 . . ? C67 C66 C71 118.4(2) . . ? C67 C66 C65 122.2(2) . . ? C71 C66 C65 119.4(2) . . ? C66 C67 C68 120.9(2) . . ? C66 C67 H67A 119.5 . . ? C68 C67 H67A 119.5 . . ? C69 C68 C67 120.0(2) . . ? C69 C68 H68A 120.0 . . ? C67 C68 H68A 120.0 . . ? C70 C69 C68 119.7(2) . . ? C70 C69 H69A 120.2 . . ? C68 C69 H69A 120.2 . . ? C69 C70 C71 120.4(2) . . ? C69 C70 H70A 119.8 . . ? C71 C70 H70A 119.8 . . ? C70 C71 C66 120.6(2) . . ? C70 C71 H71A 119.7 . . ? C66 C71 H71A 119.7 . . ? O6 C72 C73 112.88(17) . . ? O6 C72 H72A 109.0 . . ? C73 C72 H72A 109.0 . . ? O6 C72 H72B 109.0 . . ? C73 C72 H72B 109.0 . . ? H72A C72 H72B 107.8 . . ? C78 C73 C74 117.8(2) . . ? C78 C73 C72 121.22(19) . . ? C74 C73 C72 120.97(19) . . ? C75 C74 C73 120.5(2) . . ? C75 C74 H74A 119.8 . . ? C73 C74 H74A 119.8 . . ? C76 C75 C74 120.8(2) . . ? C76 C75 H75A 119.6 . . ? C74 C75 H75A 119.6 . . ? C77 C76 C75 119.2(2) . . ? C77 C76 H76A 120.4 . . ? C75 C76 H76A 120.4 . . ? C76 C77 C78 120.2(2) . . ? C76 C77 H77A 119.9 . . ? C78 C77 H77A 119.9 . . ? C77 C78 C73 121.5(2) . . ? C77 C78 H78A 119.2 . . ? C73 C78 H78A 119.2 . . ? C2S C1S C3S 117.3(5) . 2_665 ? C1S C2S C3S 118.6(4) . . ? C1S C3S C2S 124.1(5) 2_665 . ? C1S C3S C4S 113.2(7) 2_665 . ? C2S C3S C4S 122.5(6) . . ? C5S C6S C11S 125.8(6) . . ? C5S C6S C7S 115.8(7) . . ? C11S C6S C7S 118.1(6) . . ? C8S C7S C6S 119.2(6) . . ? C8S C7S C5S' 136.2(7) . . ? C6S C7S C5S' 103.2(7) . . ? C7S C8S C9S 123.9(6) . . ? C8S C9S C10S 117.9(7) . . ? C11S C10S C9S 118.4(6) . . ? C6S C11S C10S 122.4(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.944 _refine_diff_density_min -0.763 _refine_diff_density_rms 0.062 data_yu68_0m _database_code_depnum_ccdc_archive 'CCDC 876543' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C84 H86 Mg3 N16 O6), C4 H8 O' _chemical_formula_sum 'C172 H180 Mg6 N32 O13' _chemical_formula_weight 3049.35 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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.8610(2) _cell_length_b 22.5964(5) _cell_length_c 29.0187(6) _cell_angle_alpha 90.00 _cell_angle_beta 106.3330(10) _cell_angle_gamma 90.00 _cell_volume 8092.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9916 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 26.74 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.251 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3224 _exptl_absorpt_coefficient_mu 0.102 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9555 _exptl_absorpt_correction_T_max 0.9929 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 73363 _diffrn_reflns_av_R_equivalents 0.1256 _diffrn_reflns_av_sigmaI/netI 0.1905 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 28.33 _reflns_number_total 20031 _reflns_number_gt 8106 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2008)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20031 _refine_ls_number_parameters 1031 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2369 _refine_ls_R_factor_gt 0.0988 _refine_ls_wR_factor_ref 0.3086 _refine_ls_wR_factor_gt 0.2480 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.057 _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 Mg1 Mg 0.76965(13) -0.23191(7) 0.05313(6) 0.0339(4) Uani 1 1 d . . . Mg2 Mg 0.70438(12) -0.27745(6) -0.05021(6) 0.0301(4) Uani 1 1 d . . . Mg3 Mg 0.64994(12) -0.30091(7) -0.15843(6) 0.0294(4) Uani 1 1 d . . . O1 O 0.8946(2) -0.25983(12) 0.10127(12) 0.0318(8) Uani 1 1 d . . . O2 O 0.6915(3) -0.20446(14) -0.01223(13) 0.0405(9) Uani 1 1 d . . . O3 O 0.5470(2) -0.35792(13) -0.19455(12) 0.0327(8) Uani 1 1 d . . . O4 O 0.6997(2) -0.23538(13) -0.11191(12) 0.0348(8) Uani 1 1 d . . . O5 O 0.7373(2) -0.30805(12) 0.01662(11) 0.0310(8) Uani 1 1 d . . . O6 O 0.6910(2) -0.34466(12) -0.09608(11) 0.0301(8) Uani 1 1 d . . . N1 N 1.0198(3) -0.36476(18) 0.17715(19) 0.0488(13) Uani 1 1 d . . . N2 N 0.9718(3) -0.31700(15) 0.18726(15) 0.0304(9) Uani 1 1 d . . . N3 N 0.8816(3) -0.32495(17) 0.19980(17) 0.0425(11) Uani 1 1 d . . . N4 N 0.5155(3) -0.25410(19) -0.07534(16) 0.0433(11) Uani 1 1 d . . . N5 N 0.4750(3) -0.2009(2) -0.06936(16) 0.0463(12) Uani 1 1 d . . . N6 N 0.3682(4) -0.1985(2) -0.07917(18) 0.0584(14) Uani 1 1 d . . . N7 N 0.8390(4) -0.13720(16) 0.06277(17) 0.0438(11) Uani 1 1 d . . . N8 N 0.6824(3) -0.19388(18) 0.10309(17) 0.0445(12) Uani 1 1 d . . . N9 N 0.4692(3) -0.49127(17) -0.21820(15) 0.0343(10) Uani 1 1 d . . . N10 N 0.5120(3) -0.46184(17) -0.24754(14) 0.0324(10) Uani 1 1 d . . . N11 N 0.6021(3) -0.48358(19) -0.25547(16) 0.0403(11) Uani 1 1 d . . . N12 N 0.8859(3) -0.24046(16) -0.03764(15) 0.0336(10) Uani 1 1 d . . . N13 N 0.9105(3) -0.19592(17) -0.06407(15) 0.0353(10) Uani 1 1 d . . . N14 N 1.0151(3) -0.18572(18) -0.05770(16) 0.0418(11) Uani 1 1 d . . . N15 N 0.5571(3) -0.22829(17) -0.20859(15) 0.0334(10) Uani 1 1 d . . . N16 N 0.7664(3) -0.2834(2) -0.20108(16) 0.0449(11) Uani 1 1 d . . . C1 C 0.9639(4) -0.2323(2) 0.13621(19) 0.0334(12) Uani 1 1 d . . . C2 C 1.0083(4) -0.25839(19) 0.18098(19) 0.0321(11) Uani 1 1 d . . . C3 C 1.0814(4) -0.2308(2) 0.2191(2) 0.0392(13) Uani 1 1 d . . . H3B H 1.1101 -0.2513 0.2485 0.047 Uiso 1 1 calc R . . C4 C 1.1125(4) -0.1731(2) 0.2140(2) 0.0462(15) Uani 1 1 d . . . C5 C 1.0688(5) -0.1454(2) 0.1706(2) 0.0484(15) Uani 1 1 d . . . H5A H 1.0894 -0.1057 0.1671 0.058 Uiso 1 1 calc R . . C6 C 0.9962(4) -0.1725(2) 0.1316(2) 0.0400(13) Uani 1 1 d . . . C7 C 0.9584(4) -0.1424(2) 0.0835(2) 0.0459(14) Uani 1 1 d . . . H7A H 0.9899 -0.1021 0.0866 0.055 Uiso 1 1 calc R . . H7B H 0.9879 -0.1643 0.0605 0.055 Uiso 1 1 calc R . . C8 C 0.8203(5) -0.1044(2) 0.0164(2) 0.0486(15) Uani 1 1 d . . . H8A H 0.8500 -0.0639 0.0235 0.058 Uiso 1 1 calc R . . H8B H 0.8616 -0.1242 -0.0033 0.058 Uiso 1 1 calc R . . C9 C 0.7059(5) -0.0998(2) -0.0123(2) 0.0471(15) Uani 1 1 d . . . C10 C 0.6449(5) -0.1526(2) -0.0272(2) 0.0451(14) Uani 1 1 d . . . C11 C 0.5391(5) -0.1487(2) -0.0558(2) 0.0476(15) Uani 1 1 d . . . C12 C 0.4915(5) -0.0938(3) -0.0709(2) 0.0629(19) Uani 1 1 d . . . H12A H 0.4189 -0.0919 -0.0907 0.075 Uiso 1 1 calc R . . C13 C 0.5495(6) -0.0426(3) -0.0571(3) 0.069(2) Uani 1 1 d . . . C14 C 0.6556(5) -0.0462(3) -0.0281(3) 0.0649(19) Uani 1 1 d . . . H14B H 0.6952 -0.0106 -0.0186 0.078 Uiso 1 1 calc R . . C15 C 0.9555(4) -0.4087(2) 0.1855(2) 0.0459(14) Uani 1 1 d . . . C16 C 0.9629(5) -0.4707(2) 0.1811(3) 0.079(2) Uani 1 1 d . . . H16A H 1.0196 -0.4883 0.1708 0.095 Uiso 1 1 calc R . . C17 C 0.8860(5) -0.5039(2) 0.1923(3) 0.076(2) Uani 1 1 d . . . H17A H 0.8893 -0.5457 0.1896 0.092 Uiso 1 1 calc R . . C18 C 0.8016(4) -0.4790(2) 0.2076(2) 0.0523(16) Uani 1 1 d . . . H18A H 0.7505 -0.5042 0.2158 0.063 Uiso 1 1 calc R . . C19 C 0.7917(4) -0.4200(2) 0.2108(2) 0.0426(13) Uani 1 1 d . . . H19A H 0.7328 -0.4031 0.2200 0.051 Uiso 1 1 calc R . . C20 C 0.8707(4) -0.3841(2) 0.20016(19) 0.0340(12) Uani 1 1 d . . . C21 C 0.4269(4) -0.2883(3) -0.09118(19) 0.0432(14) Uani 1 1 d . . . C22 C 0.4162(4) -0.3476(3) -0.1044(2) 0.0481(15) Uani 1 1 d . . . H22A H 0.4780 -0.3707 -0.1042 0.058 Uiso 1 1 calc R . . C23 C 0.3147(4) -0.3720(3) -0.1177(2) 0.0606(18) Uani 1 1 d . . . H23A H 0.3057 -0.4125 -0.1269 0.073 Uiso 1 1 calc R . . C24 C 0.2238(5) -0.3377(4) -0.1179(3) 0.088(3) Uani 1 1 d . . . H24A H 0.1545 -0.3559 -0.1260 0.106 Uiso 1 1 calc R . . C25 C 0.2316(5) -0.2779(4) -0.1065(3) 0.079(2) Uani 1 1 d . . . H25A H 0.1694 -0.2545 -0.1079 0.094 Uiso 1 1 calc R . . C26 C 0.3359(4) -0.2540(3) -0.0930(2) 0.0507(15) Uani 1 1 d . . . C27 C 1.1917(5) -0.1413(3) 0.2554(2) 0.0620(18) Uani 1 1 d . . . H27A H 1.2419 -0.1176 0.2430 0.093 Uiso 1 1 calc R . . H27B H 1.2327 -0.1705 0.2784 0.093 Uiso 1 1 calc R . . H27C H 1.1517 -0.1153 0.2714 0.093 Uiso 1 1 calc R . . C28 C 0.4987(6) 0.0182(3) -0.0730(3) 0.091(3) Uani 1 1 d . . . H28A H 0.4464 0.0147 -0.1048 0.137 Uiso 1 1 calc R . . H28B H 0.5556 0.0463 -0.0745 0.137 Uiso 1 1 calc R . . H28C H 0.4616 0.0322 -0.0498 0.137 Uiso 1 1 calc R . . C29 C 0.7880(5) -0.1040(2) 0.0949(2) 0.0525(16) Uani 1 1 d . . . H29A H 0.7247 -0.0819 0.0751 0.063 Uiso 1 1 calc R . . H29B H 0.8406 -0.0749 0.1137 0.063 Uiso 1 1 calc R . . C30 C 0.7520(5) -0.1438(2) 0.1288(2) 0.0537(16) Uani 1 1 d . . . H30A H 0.7106 -0.1203 0.1465 0.064 Uiso 1 1 calc R . . H30B H 0.8165 -0.1602 0.1526 0.064 Uiso 1 1 calc R . . C31 C 0.6741(4) -0.2358(2) 0.14086(19) 0.0404(13) Uani 1 1 d . . . H31A H 0.6401 -0.2157 0.1632 0.049 Uiso 1 1 calc R . . H31B H 0.7478 -0.2483 0.1594 0.049 Uiso 1 1 calc R . . C32 C 0.6090(4) -0.2892(2) 0.12048(19) 0.0403(13) Uani 1 1 d . . . H32A H 0.6042 -0.3157 0.1470 0.048 Uiso 1 1 calc R . . H32B H 0.6459 -0.3111 0.1000 0.048 Uiso 1 1 calc R . . C33 C 0.4959(4) -0.2725(2) 0.0909(2) 0.0482(14) Uani 1 1 d . . . H33A H 0.4546 -0.2564 0.1122 0.058 Uiso 1 1 calc R . . H33B H 0.4576 -0.3081 0.0748 0.058 Uiso 1 1 calc R . . C34 C 0.5023(4) -0.2254(2) 0.0526(2) 0.0481(15) Uani 1 1 d . . . H34A H 0.5334 -0.2435 0.0284 0.058 Uiso 1 1 calc R . . H34B H 0.4286 -0.2110 0.0360 0.058 Uiso 1 1 calc R . . C35 C 0.5722(4) -0.1741(2) 0.0766(2) 0.0507(15) Uani 1 1 d . . . H35A H 0.5773 -0.1448 0.0519 0.061 Uiso 1 1 calc R . . H35B H 0.5380 -0.1544 0.0991 0.061 Uiso 1 1 calc R . . C36 C 0.4849(4) -0.3564(2) -0.23896(19) 0.0335(12) Uani 1 1 d . . . C37 C 0.4656(3) -0.4066(2) -0.26843(17) 0.0316(11) Uani 1 1 d . . . C38 C 0.4041(4) -0.4060(2) -0.31561(19) 0.0424(13) Uani 1 1 d . . . H38A H 0.3949 -0.4413 -0.3340 0.051 Uiso 1 1 calc R . . C39 C 0.3553(4) -0.3538(3) -0.3366(2) 0.0441(14) Uani 1 1 d . . . C40 C 0.3698(4) -0.3039(2) -0.3074(2) 0.0433(14) Uani 1 1 d . . . H40A H 0.3349 -0.2682 -0.3207 0.052 Uiso 1 1 calc R . . C41 C 0.4323(3) -0.3034(2) -0.26017(19) 0.0365(13) Uani 1 1 d . . . C42 C 0.4438(4) -0.2491(2) -0.2300(2) 0.0405(13) Uani 1 1 d . . . H42A H 0.4106 -0.2568 -0.2037 0.049 Uiso 1 1 calc R . . H42B H 0.4022 -0.2168 -0.2500 0.049 Uiso 1 1 calc R . . C43 C 0.5517(4) -0.1720(2) -0.18297(19) 0.0371(12) Uani 1 1 d . . . H43A H 0.5086 -0.1787 -0.1600 0.045 Uiso 1 1 calc R . . H43B H 0.5128 -0.1423 -0.2067 0.045 Uiso 1 1 calc R . . C44 C 0.6609(4) -0.1467(2) -0.15576(19) 0.0363(12) Uani 1 1 d . . . C45 C 0.7303(4) -0.18158(19) -0.12026(18) 0.0321(11) Uani 1 1 d . . . C46 C 0.8316(4) -0.15936(19) -0.09677(18) 0.0334(12) Uani 1 1 d . . . C47 C 0.8627(4) -0.1031(2) -0.1072(2) 0.0385(13) Uani 1 1 d . . . H47A H 0.9324 -0.0886 -0.0904 0.046 Uiso 1 1 calc R . . C48 C 0.7949(4) -0.0683(2) -0.1412(2) 0.0438(14) Uani 1 1 d . . . C49 C 0.6928(4) -0.0910(2) -0.1659(2) 0.0396(13) Uani 1 1 d . . . H49A H 0.6449 -0.0677 -0.1900 0.048 Uiso 1 1 calc R . . C50 C 0.5393(3) -0.5378(2) -0.20446(18) 0.0314(11) Uani 1 1 d . . . C51 C 0.5386(4) -0.5846(2) -0.1721(2) 0.0418(13) Uani 1 1 d . . . H51A H 0.4827 -0.5882 -0.1568 0.050 Uiso 1 1 calc R . . C52 C 0.6215(4) -0.6243(2) -0.1640(2) 0.0423(14) Uani 1 1 d . . . H52A H 0.6232 -0.6563 -0.1426 0.051 Uiso 1 1 calc R . . C53 C 0.7044(4) -0.6191(2) -0.1865(2) 0.0474(15) Uani 1 1 d . . . H53A H 0.7611 -0.6475 -0.1796 0.057 Uiso 1 1 calc R . . C54 C 0.7061(4) -0.5748(2) -0.2178(2) 0.0490(15) Uani 1 1 d . . . H54A H 0.7628 -0.5720 -0.2328 0.059 Uiso 1 1 calc R . . C55 C 0.6202(4) -0.5325(2) -0.22756(19) 0.0360(12) Uani 1 1 d . . . C56 C 0.9853(4) -0.2597(2) -0.01101(18) 0.0337(12) Uani 1 1 d . . . C57 C 1.0126(4) -0.3039(2) 0.02439(19) 0.0386(13) Uani 1 1 d . . . H57A H 0.9590 -0.3259 0.0338 0.046 Uiso 1 1 calc R . . C58 C 1.1202(4) -0.3134(2) 0.0444(2) 0.0507(15) Uani 1 1 d . . . H58A H 1.1425 -0.3425 0.0688 0.061 Uiso 1 1 calc R . . C59 C 1.2013(4) -0.2807(3) 0.0298(2) 0.0604(18) Uani 1 1 d . . . H59A H 1.2754 -0.2903 0.0437 0.072 Uiso 1 1 calc R . . C60 C 1.1755(4) -0.2363(3) -0.0033(2) 0.0555(16) Uani 1 1 d . . . H60A H 1.2297 -0.2140 -0.0121 0.067 Uiso 1 1 calc R . . C61 C 1.0646(4) -0.2253(2) -0.02368(19) 0.0377(12) Uani 1 1 d . . . C62 C 0.2864(4) -0.3524(3) -0.3886(2) 0.0565(17) Uani 1 1 d . . . H62A H 0.2181 -0.3319 -0.3907 0.085 Uiso 1 1 calc R . . H62B H 0.2711 -0.3930 -0.4004 0.085 Uiso 1 1 calc R . . H62C H 0.3255 -0.3315 -0.4081 0.085 Uiso 1 1 calc R . . C63 C 0.8312(5) -0.0072(2) -0.1517(3) 0.0582(17) Uani 1 1 d . . . H63A H 0.9106 -0.0054 -0.1417 0.087 Uiso 1 1 calc R . . H63B H 0.8023 0.0225 -0.1340 0.087 Uiso 1 1 calc R . . H63C H 0.8043 0.0007 -0.1862 0.087 Uiso 1 1 calc R . . C64 C 0.6124(4) -0.2203(2) -0.24631(18) 0.0355(12) Uani 1 1 d . . . H64A H 0.5951 -0.1805 -0.2606 0.043 Uiso 1 1 calc R . . H64B H 0.5841 -0.2498 -0.2720 0.043 Uiso 1 1 calc R . . C65 C 0.7311(5) -0.2267(2) -0.2284(2) 0.0511(15) Uani 1 1 d . . . H65A H 0.7607 -0.1928 -0.2071 0.061 Uiso 1 1 calc R . . H65B H 0.7621 -0.2252 -0.2559 0.061 Uiso 1 1 calc R . . C66 C 0.7639(4) -0.3332(3) -0.2328(2) 0.0530(16) Uani 1 1 d . . . H66A H 0.8073 -0.3235 -0.2551 0.064 Uiso 1 1 calc R . . H66B H 0.6883 -0.3402 -0.2522 0.064 Uiso 1 1 calc R . . C67 C 0.8082(4) -0.3890(2) -0.2053(2) 0.0535(16) Uani 1 1 d . . . H67A H 0.8085 -0.4214 -0.2282 0.064 Uiso 1 1 calc R . . H67B H 0.7609 -0.4010 -0.1853 0.064 Uiso 1 1 calc R . . C68 C 0.9228(5) -0.3789(2) -0.1734(2) 0.0547(16) Uani 1 1 d . . . H68A H 0.9730 -0.3739 -0.1935 0.066 Uiso 1 1 calc R . . H68B H 0.9469 -0.4134 -0.1522 0.066 Uiso 1 1 calc R . . C69 C 0.9240(4) -0.3231(3) -0.1431(2) 0.0536(17) Uani 1 1 d . . . H69A H 0.8809 -0.3301 -0.1202 0.064 Uiso 1 1 calc R . . H69B H 0.9993 -0.3139 -0.1244 0.064 Uiso 1 1 calc R . . C70 C 0.8787(4) -0.2730(2) -0.1740(2) 0.0489(15) Uani 1 1 d . . . H70A H 0.8829 -0.2371 -0.1541 0.059 Uiso 1 1 calc R . . H70B H 0.9223 -0.2660 -0.1967 0.059 Uiso 1 1 calc R . . C71 C 0.7574(4) -0.3645(2) 0.03732(19) 0.0384(13) Uani 1 1 d . . . H71A H 0.8077 -0.3606 0.0700 0.046 Uiso 1 1 calc R . . H71B H 0.7941 -0.3888 0.0181 0.046 Uiso 1 1 calc R . . C72 C 0.6557(4) -0.3971(2) 0.04067(18) 0.0353(12) Uani 1 1 d . . . C73 C 0.6640(5) -0.4425(2) 0.0735(2) 0.0524(15) Uani 1 1 d . . . H73A H 0.7330 -0.4536 0.0938 0.063 Uiso 1 1 calc R . . C74 C 0.5711(6) -0.4719(3) 0.0769(3) 0.0659(19) Uani 1 1 d . . . H74A H 0.5776 -0.5031 0.0996 0.079 Uiso 1 1 calc R . . C75 C 0.4693(6) -0.4565(3) 0.0479(2) 0.0613(18) Uani 1 1 d . . . H75A H 0.4064 -0.4767 0.0503 0.074 Uiso 1 1 calc R . . C76 C 0.4615(5) -0.4114(3) 0.0156(2) 0.0544(16) Uani 1 1 d . . . H76A H 0.3926 -0.4002 -0.0047 0.065 Uiso 1 1 calc R . . C77 C 0.5536(4) -0.3820(2) 0.0123(2) 0.0489(15) Uani 1 1 d . . . H77A H 0.5465 -0.3506 -0.0101 0.059 Uiso 1 1 calc R . . C78 C 0.6838(4) -0.4069(2) -0.09095(19) 0.0353(12) Uani 1 1 d . . . H78A H 0.6318 -0.4230 -0.1202 0.042 Uiso 1 1 calc R . . H78B H 0.6545 -0.4152 -0.0635 0.042 Uiso 1 1 calc R . . C79 C 0.7911(4) -0.4388(2) -0.08293(18) 0.0339(12) Uani 1 1 d . . . C80 C 0.7937(5) -0.4952(2) -0.1001(2) 0.0521(16) Uani 1 1 d . . . H80A H 0.7285 -0.5141 -0.1174 0.062 Uiso 1 1 calc R . . C81 C 0.8922(6) -0.5245(2) -0.0919(3) 0.0671(19) Uani 1 1 d . . . H81A H 0.8934 -0.5631 -0.1047 0.081 Uiso 1 1 calc R . . C82 C 0.9887(5) -0.4991(3) -0.0656(2) 0.0621(18) Uani 1 1 d . . . H82A H 1.0555 -0.5197 -0.0603 0.075 Uiso 1 1 calc R . . C83 C 0.9846(4) -0.4439(3) -0.0478(2) 0.0537(16) Uani 1 1 d . . . H83A H 1.0496 -0.4258 -0.0292 0.064 Uiso 1 1 calc R . . C84 C 0.8887(4) -0.4138(2) -0.0561(2) 0.0476(14) Uani 1 1 d . . . H84A H 0.8885 -0.3751 -0.0433 0.057 Uiso 1 1 calc R . . O1S O 0.2295(7) -0.0402(4) -0.1251(4) 0.078(3) Uani 0.50 1 d P . . C1S C 0.1570(8) -0.0759(5) -0.1095(4) 0.041(3) Uani 0.50 1 d P . . H1SA H 0.1033 -0.0515 -0.0994 0.049 Uiso 0.50 1 calc PR . . H1SB H 0.1959 -0.1014 -0.0823 0.049 Uiso 0.50 1 calc PR . . C2S C 0.1006(10) -0.1143(6) -0.1554(6) 0.084(5) Uani 0.50 1 d P . . H2SA H 0.0899 -0.1556 -0.1463 0.100 Uiso 0.50 1 calc PR . . H2SB H 0.0294 -0.0973 -0.1728 0.100 Uiso 0.50 1 calc PR . . C3S C 0.1701(14) -0.1119(5) -0.1823(5) 0.077(5) Uani 0.50 1 d P . . H3SA H 0.1301 -0.1154 -0.2167 0.092 Uiso 0.50 1 calc PR . . H3SB H 0.2224 -0.1450 -0.1738 0.092 Uiso 0.50 1 calc PR . . C4S C 0.2292(11) -0.0540(9) -0.1731(5) 0.100(6) Uani 0.50 1 d P . . H4SA H 0.3040 -0.0580 -0.1758 0.120 Uiso 0.50 1 calc PR . . H4SB H 0.1907 -0.0232 -0.1959 0.120 Uiso 0.50 1 calc PR . . 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 Mg1 0.0417(9) 0.0236(8) 0.0393(11) 0.0078(7) 0.0162(8) 0.0035(7) Mg2 0.0300(8) 0.0260(8) 0.0344(10) 0.0099(7) 0.0094(7) 0.0007(6) Mg3 0.0279(8) 0.0303(8) 0.0307(10) 0.0107(7) 0.0092(7) 0.0016(6) O1 0.0369(18) 0.0188(15) 0.039(2) -0.0016(15) 0.0095(16) -0.0052(13) O2 0.052(2) 0.0280(18) 0.045(2) 0.0143(16) 0.0193(18) 0.0170(15) O3 0.0299(17) 0.0362(18) 0.029(2) 0.0106(15) 0.0026(15) 0.0037(14) O4 0.0417(18) 0.0261(17) 0.036(2) 0.0141(15) 0.0107(16) -0.0064(14) O5 0.0359(17) 0.0204(16) 0.035(2) 0.0106(14) 0.0061(15) -0.0022(13) O6 0.0291(16) 0.0241(16) 0.036(2) 0.0109(14) 0.0064(15) -0.0001(13) N1 0.039(2) 0.031(2) 0.086(4) -0.003(2) 0.032(2) 0.0033(19) N2 0.029(2) 0.023(2) 0.041(3) -0.0043(18) 0.0128(19) 0.0012(16) N3 0.049(3) 0.026(2) 0.061(3) 0.001(2) 0.028(2) 0.0066(19) N4 0.039(2) 0.045(3) 0.052(3) 0.026(2) 0.023(2) 0.019(2) N5 0.038(2) 0.061(3) 0.048(3) 0.023(2) 0.024(2) 0.024(2) N6 0.047(3) 0.084(4) 0.047(3) 0.006(3) 0.017(2) 0.030(3) N7 0.067(3) 0.021(2) 0.056(3) 0.005(2) 0.036(3) 0.005(2) N8 0.051(3) 0.031(2) 0.059(3) 0.011(2) 0.028(2) 0.006(2) N9 0.029(2) 0.038(2) 0.037(3) 0.000(2) 0.0122(19) -0.0050(18) N10 0.024(2) 0.038(2) 0.033(2) 0.004(2) 0.0038(18) -0.0027(17) N11 0.031(2) 0.048(3) 0.045(3) 0.000(2) 0.015(2) 0.0022(19) N12 0.038(2) 0.024(2) 0.041(3) 0.0020(19) 0.015(2) -0.0054(17) N13 0.042(2) 0.030(2) 0.039(3) 0.0008(19) 0.020(2) -0.0095(18) N14 0.037(2) 0.045(3) 0.043(3) -0.001(2) 0.010(2) -0.016(2) N15 0.031(2) 0.033(2) 0.038(3) 0.0136(19) 0.0121(19) 0.0012(17) N16 0.042(3) 0.056(3) 0.040(3) 0.011(2) 0.017(2) 0.013(2) C1 0.042(3) 0.024(2) 0.039(3) -0.006(2) 0.019(2) -0.003(2) C2 0.038(3) 0.022(2) 0.040(3) -0.007(2) 0.018(2) -0.007(2) C3 0.041(3) 0.038(3) 0.043(3) -0.011(3) 0.019(3) -0.007(2) C4 0.055(3) 0.040(3) 0.054(4) -0.023(3) 0.032(3) -0.017(3) C5 0.063(4) 0.028(3) 0.066(4) -0.022(3) 0.038(3) -0.022(3) C6 0.054(3) 0.026(3) 0.046(4) -0.006(2) 0.024(3) -0.009(2) C7 0.064(4) 0.022(2) 0.060(4) -0.002(3) 0.031(3) -0.012(2) C8 0.074(4) 0.021(3) 0.063(4) 0.009(3) 0.040(3) 0.001(2) C9 0.070(4) 0.030(3) 0.056(4) 0.017(3) 0.043(3) 0.017(3) C10 0.058(3) 0.042(3) 0.048(4) 0.020(3) 0.035(3) 0.021(3) C11 0.055(3) 0.046(3) 0.054(4) 0.028(3) 0.035(3) 0.017(3) C12 0.063(4) 0.065(4) 0.074(5) 0.035(4) 0.040(4) 0.032(3) C13 0.087(5) 0.045(4) 0.094(6) 0.043(4) 0.060(4) 0.037(4) C14 0.079(4) 0.035(3) 0.099(6) 0.031(3) 0.056(4) 0.022(3) C15 0.040(3) 0.028(3) 0.077(4) -0.007(3) 0.029(3) -0.002(2) C16 0.072(4) 0.030(3) 0.161(8) -0.004(4) 0.074(5) 0.003(3) C17 0.076(4) 0.026(3) 0.153(8) 0.000(4) 0.073(5) 0.005(3) C18 0.045(3) 0.034(3) 0.087(5) 0.001(3) 0.034(3) -0.006(2) C19 0.040(3) 0.037(3) 0.059(4) 0.007(3) 0.027(3) 0.008(2) C20 0.032(3) 0.028(3) 0.043(3) 0.000(2) 0.011(2) 0.004(2) C21 0.034(3) 0.064(4) 0.031(3) 0.013(3) 0.008(2) 0.015(3) C22 0.025(3) 0.075(4) 0.043(4) 0.011(3) 0.009(2) 0.014(3) C23 0.033(3) 0.094(5) 0.049(4) -0.017(3) 0.003(3) 0.015(3) C24 0.029(3) 0.139(7) 0.089(6) -0.058(5) 0.006(3) -0.004(4) C25 0.036(3) 0.118(6) 0.077(5) -0.042(5) 0.009(3) 0.017(4) C26 0.038(3) 0.075(4) 0.042(4) -0.005(3) 0.015(3) 0.017(3) C27 0.067(4) 0.060(4) 0.063(5) -0.038(3) 0.024(3) -0.030(3) C28 0.107(6) 0.056(4) 0.130(7) 0.055(5) 0.063(5) 0.044(4) C29 0.081(4) 0.026(3) 0.064(4) 0.000(3) 0.041(4) 0.004(3) C30 0.072(4) 0.033(3) 0.066(4) -0.007(3) 0.037(3) -0.001(3) C31 0.047(3) 0.036(3) 0.047(3) 0.005(3) 0.027(3) 0.007(2) C32 0.053(3) 0.036(3) 0.037(3) 0.008(2) 0.022(3) 0.009(2) C33 0.046(3) 0.051(3) 0.052(4) 0.001(3) 0.021(3) -0.003(3) C34 0.040(3) 0.062(4) 0.047(4) 0.017(3) 0.021(3) 0.020(3) C35 0.058(4) 0.045(3) 0.058(4) 0.019(3) 0.030(3) 0.019(3) C36 0.026(2) 0.038(3) 0.037(3) 0.011(2) 0.011(2) -0.004(2) C37 0.017(2) 0.046(3) 0.030(3) 0.004(2) 0.004(2) -0.005(2) C38 0.033(3) 0.054(3) 0.041(4) 0.004(3) 0.010(3) -0.013(2) C39 0.027(3) 0.065(4) 0.037(3) 0.019(3) 0.004(2) -0.014(2) C40 0.029(3) 0.049(3) 0.049(4) 0.023(3) 0.007(3) 0.000(2) C41 0.024(2) 0.047(3) 0.037(3) 0.021(3) 0.006(2) -0.001(2) C42 0.033(3) 0.040(3) 0.048(4) 0.025(3) 0.010(2) 0.015(2) C43 0.038(3) 0.035(3) 0.041(3) 0.014(2) 0.015(2) 0.010(2) C44 0.048(3) 0.028(3) 0.039(3) 0.009(2) 0.020(3) 0.005(2) C45 0.043(3) 0.023(2) 0.035(3) 0.009(2) 0.018(2) 0.000(2) C46 0.040(3) 0.025(2) 0.040(3) 0.010(2) 0.018(2) 0.007(2) C47 0.041(3) 0.028(3) 0.056(4) -0.001(3) 0.029(3) -0.006(2) C48 0.056(3) 0.025(3) 0.060(4) 0.010(3) 0.032(3) 0.005(2) C49 0.052(3) 0.024(2) 0.051(4) 0.012(2) 0.028(3) 0.008(2) C50 0.024(2) 0.032(3) 0.037(3) -0.009(2) 0.005(2) -0.0064(19) C51 0.043(3) 0.032(3) 0.052(4) -0.004(3) 0.015(3) -0.013(2) C52 0.047(3) 0.025(3) 0.052(4) -0.004(2) 0.010(3) -0.007(2) C53 0.042(3) 0.030(3) 0.064(4) -0.003(3) 0.004(3) 0.000(2) C54 0.027(3) 0.053(4) 0.069(4) -0.013(3) 0.017(3) 0.001(2) C55 0.030(3) 0.034(3) 0.043(3) -0.008(2) 0.009(2) -0.010(2) C56 0.033(3) 0.032(3) 0.036(3) -0.008(2) 0.009(2) -0.003(2) C57 0.039(3) 0.034(3) 0.039(3) -0.003(2) 0.006(2) -0.004(2) C58 0.046(3) 0.048(3) 0.049(4) 0.002(3) 0.000(3) 0.000(3) C59 0.034(3) 0.077(4) 0.062(4) -0.005(4) -0.001(3) -0.007(3) C60 0.039(3) 0.076(4) 0.048(4) 0.006(3) 0.007(3) -0.017(3) C61 0.040(3) 0.039(3) 0.033(3) -0.009(2) 0.009(2) -0.013(2) C62 0.044(3) 0.076(4) 0.040(4) 0.020(3) -0.004(3) -0.018(3) C63 0.070(4) 0.024(3) 0.085(5) 0.015(3) 0.028(4) -0.002(3) C64 0.043(3) 0.036(3) 0.031(3) 0.012(2) 0.017(2) 0.004(2) C65 0.062(4) 0.049(3) 0.049(4) 0.008(3) 0.027(3) 0.001(3) C66 0.036(3) 0.082(5) 0.038(4) 0.012(3) 0.005(3) -0.017(3) C67 0.059(4) 0.044(3) 0.068(5) -0.019(3) 0.035(3) -0.019(3) C68 0.067(4) 0.047(3) 0.052(4) 0.008(3) 0.021(3) 0.028(3) C69 0.028(3) 0.065(4) 0.064(4) -0.027(3) 0.006(3) 0.002(3) C70 0.051(3) 0.038(3) 0.068(4) -0.005(3) 0.034(3) -0.003(3) C71 0.044(3) 0.029(3) 0.038(3) 0.008(2) 0.003(2) 0.002(2) C72 0.051(3) 0.026(2) 0.033(3) -0.002(2) 0.018(3) -0.005(2) C73 0.073(4) 0.031(3) 0.058(4) 0.005(3) 0.028(3) -0.003(3) C74 0.096(5) 0.036(3) 0.078(5) 0.013(3) 0.046(4) -0.007(3) C75 0.075(4) 0.048(4) 0.072(5) -0.012(4) 0.040(4) -0.021(3) C76 0.053(3) 0.065(4) 0.047(4) -0.005(3) 0.016(3) -0.018(3) C77 0.051(3) 0.052(3) 0.044(4) 0.005(3) 0.014(3) -0.014(3) C78 0.035(3) 0.030(3) 0.037(3) 0.006(2) 0.005(2) -0.004(2) C79 0.038(3) 0.030(3) 0.031(3) 0.007(2) 0.007(2) -0.005(2) C80 0.053(3) 0.031(3) 0.074(5) -0.009(3) 0.020(3) -0.007(3) C81 0.090(5) 0.027(3) 0.091(6) 0.001(3) 0.036(4) 0.002(3) C82 0.058(4) 0.060(4) 0.066(5) 0.007(3) 0.014(3) 0.022(3) C83 0.045(3) 0.053(4) 0.056(4) -0.010(3) 0.002(3) 0.010(3) C84 0.045(3) 0.042(3) 0.052(4) -0.003(3) 0.009(3) 0.006(2) O1S 0.080(6) 0.058(5) 0.104(8) 0.006(5) 0.041(6) 0.014(5) C1S 0.030(5) 0.044(6) 0.054(8) -0.002(5) 0.022(5) -0.005(5) C2S 0.048(7) 0.083(10) 0.146(15) -0.028(10) 0.070(9) -0.009(7) C3S 0.159(15) 0.044(7) 0.046(8) -0.003(6) 0.060(9) -0.031(9) C4S 0.061(9) 0.22(2) 0.024(7) 0.012(10) 0.020(7) 0.009(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 Mg1 O1 1.916(3) . ? Mg1 O2 1.980(4) . ? Mg1 O5 2.002(3) . ? Mg1 N8 2.240(5) . ? Mg1 N7 2.305(4) . ? Mg1 Mg2 3.056(2) . ? Mg2 O5 1.989(3) . ? Mg2 O6 1.995(4) . ? Mg2 O4 2.013(3) . ? Mg2 O2 2.016(4) . ? Mg2 N4 2.390(4) . ? Mg2 N12 2.409(4) . ? Mg2 Mg3 3.065(2) . ? Mg3 O3 1.932(3) . ? Mg3 O4 1.985(4) . ? Mg3 O6 1.998(3) . ? Mg3 N16 2.230(5) . ? Mg3 N15 2.293(4) . ? O1 C1 1.304(5) . ? O2 C10 1.332(6) . ? O3 C36 1.312(6) . ? O4 C45 1.321(5) . ? O5 C71 1.403(5) . ? O6 C78 1.421(5) . ? N1 N2 1.316(5) . ? N1 C15 1.356(6) . ? N2 N3 1.323(5) . ? N2 C2 1.434(6) . ? N3 C20 1.344(6) . ? N4 N5 1.340(6) . ? N4 C21 1.346(7) . ? N5 N6 1.324(6) . ? N5 C11 1.429(7) . ? N6 C26 1.346(7) . ? N7 C29 1.486(7) . ? N7 C7 1.488(7) . ? N7 C8 1.496(7) . ? N8 C31 1.475(6) . ? N8 C35 1.478(6) . ? N8 C30 1.504(7) . ? N9 N10 1.316(5) . ? N9 C50 1.370(6) . ? N10 N11 1.337(5) . ? N10 C37 1.441(6) . ? N11 C55 1.352(6) . ? N12 N13 1.355(5) . ? N12 C56 1.366(6) . ? N13 N14 1.326(5) . ? N13 C46 1.439(6) . ? N14 C61 1.352(6) . ? N15 C64 1.474(6) . ? N15 C43 1.484(6) . ? N15 C42 1.491(6) . ? N16 C66 1.448(7) . ? N16 C70 1.456(7) . ? N16 C65 1.508(7) . ? C1 C2 1.394(7) . ? C1 C6 1.430(6) . ? C2 C3 1.382(7) . ? C3 C4 1.384(7) . ? C3 H3B 0.9500 . ? C4 C5 1.376(8) . ? C4 C27 1.519(7) . ? C5 C6 1.390(7) . ? C5 H5A 0.9500 . ? C6 C7 1.506(8) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.477(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.389(7) . ? C9 C10 1.426(8) . ? C10 C11 1.383(7) . ? C11 C12 1.398(7) . ? C12 C13 1.374(9) . ? C12 H12A 0.9500 . ? C13 C14 1.390(9) . ? C13 C28 1.535(7) . ? C14 H14B 0.9500 . ? C15 C20 1.392(7) . ? C15 C16 1.413(7) . ? C16 C17 1.351(8) . ? C16 H16A 0.9500 . ? C17 C18 1.402(8) . ? C17 H17A 0.9500 . ? C18 C19 1.345(7) . ? C18 H18A 0.9500 . ? C19 C20 1.401(7) . ? C19 H19A 0.9500 . ? C21 C26 1.391(7) . ? C21 C22 1.392(8) . ? C22 C23 1.369(7) . ? C22 H22A 0.9500 . ? C23 C24 1.403(8) . ? C23 H23A 0.9500 . ? C24 C25 1.386(10) . ? C24 H24A 0.9500 . ? C25 C26 1.397(8) . ? C25 H25A 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.499(8) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.492(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.513(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.559(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.511(8) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.401(7) . ? C36 C41 1.428(6) . ? C37 C38 1.375(7) . ? C38 C39 1.393(7) . ? C38 H38A 0.9500 . ? C39 C40 1.390(8) . ? C39 C62 1.520(7) . ? C40 C41 1.381(7) . ? C40 H40A 0.9500 . ? C41 C42 1.488(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.516(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C49 1.382(6) . ? C44 C45 1.401(6) . ? C45 C46 1.383(6) . ? C46 C47 1.391(6) . ? C47 C48 1.366(7) . ? C47 H47A 0.9500 . ? C48 C49 1.405(7) . ? C48 C63 1.516(7) . ? C49 H49A 0.9500 . ? C50 C55 1.392(7) . ? C50 C51 1.415(7) . ? C51 C52 1.363(7) . ? C51 H51A 0.9500 . ? C52 C53 1.404(8) . ? C52 H52A 0.9500 . ? C53 C54 1.355(8) . ? C53 H53A 0.9500 . ? C54 C55 1.428(7) . ? C54 H54A 0.9500 . ? C56 C57 1.406(7) . ? C56 C61 1.410(7) . ? C57 C58 1.359(7) . ? C57 H57A 0.9500 . ? C58 C59 1.436(8) . ? C58 H58A 0.9500 . ? C59 C60 1.362(8) . ? C59 H59A 0.9500 . ? C60 C61 1.404(7) . ? C60 H60A 0.9500 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.475(7) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.515(8) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.521(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.535(8) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.459(8) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.528(7) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C77 1.382(7) . ? C72 C73 1.384(7) . ? C73 C74 1.396(8) . ? C73 H73A 0.9500 . ? C74 C75 1.388(9) . ? C74 H74A 0.9500 . ? C75 C76 1.369(8) . ? C75 H75A 0.9500 . ? C76 C77 1.384(7) . ? C76 H76A 0.9500 . ? C77 H77A 0.9500 . ? C78 C79 1.515(6) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.371(7) . ? C79 C84 1.397(7) . ? C80 C81 1.390(8) . ? C80 H80A 0.9500 . ? C81 C82 1.384(8) . ? C81 H81A 0.9500 . ? C82 C83 1.357(8) . ? C82 H82A 0.9500 . ? C83 C84 1.369(7) . ? C83 H83A 0.9500 . ? C84 H84A 0.9500 . ? O1S C1S 1.402(13) . ? O1S C4S 1.426(16) . ? C1S C2S 1.584(18) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S C3S 1.344(17) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S C4S 1.50(2) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mg1 O2 153.85(17) . . ? O1 Mg1 O5 96.30(14) . . ? O2 Mg1 O5 77.78(14) . . ? O1 Mg1 N8 97.17(17) . . ? O2 Mg1 N8 106.73(16) . . ? O5 Mg1 N8 127.22(16) . . ? O1 Mg1 N7 90.02(15) . . ? O2 Mg1 N7 84.29(16) . . ? O5 Mg1 N7 151.38(17) . . ? N8 Mg1 N7 79.20(16) . . ? O1 Mg1 Mg2 123.18(12) . . ? O2 Mg1 Mg2 40.56(10) . . ? O5 Mg1 Mg2 39.87(10) . . ? N8 Mg1 Mg2 135.64(13) . . ? N7 Mg1 Mg2 114.95(13) . . ? O5 Mg2 O6 109.92(14) . . ? O5 Mg2 O4 167.49(14) . . ? O6 Mg2 O4 77.92(14) . . ? O5 Mg2 O2 77.24(14) . . ? O6 Mg2 O2 169.31(15) . . ? O4 Mg2 O2 96.51(15) . . ? O5 Mg2 N4 107.08(15) . . ? O6 Mg2 N4 94.31(15) . . ? O4 Mg2 N4 81.41(14) . . ? O2 Mg2 N4 75.72(16) . . ? O5 Mg2 N12 92.37(14) . . ? O6 Mg2 N12 105.26(14) . . ? O4 Mg2 N12 75.89(14) . . ? O2 Mg2 N12 81.87(14) . . ? N4 Mg2 N12 145.89(15) . . ? O5 Mg2 Mg1 40.18(9) . . ? O6 Mg2 Mg1 149.25(11) . . ? O4 Mg2 Mg1 130.16(11) . . ? O2 Mg2 Mg1 39.68(10) . . ? N4 Mg2 Mg1 101.55(13) . . ? N12 Mg2 Mg1 75.37(11) . . ? O5 Mg2 Mg3 149.70(11) . . ? O6 Mg2 Mg3 39.89(9) . . ? O4 Mg2 Mg3 39.60(10) . . ? O2 Mg2 Mg3 132.16(11) . . ? N4 Mg2 Mg3 78.81(12) . . ? N12 Mg2 Mg3 98.49(12) . . ? Mg1 Mg2 Mg3 169.74(7) . . ? O3 Mg3 O4 155.14(16) . . ? O3 Mg3 O6 97.35(14) . . ? O4 Mg3 O6 78.50(13) . . ? O3 Mg3 N16 106.37(18) . . ? O4 Mg3 N16 96.15(17) . . ? O6 Mg3 N16 122.84(15) . . ? O3 Mg3 N15 88.72(14) . . ? O4 Mg3 N15 84.75(14) . . ? O6 Mg3 N15 152.45(16) . . ? N16 Mg3 N15 80.33(15) . . ? O3 Mg3 Mg2 126.55(12) . . ? O4 Mg3 Mg2 40.27(10) . . ? O6 Mg3 Mg2 39.81(10) . . ? N16 Mg3 Mg2 122.85(13) . . ? N15 Mg3 Mg2 117.04(13) . . ? C1 O1 Mg1 131.3(3) . . ? C10 O2 Mg1 130.5(3) . . ? C10 O2 Mg2 129.8(3) . . ? Mg1 O2 Mg2 99.77(14) . . ? C36 O3 Mg3 130.6(3) . . ? C45 O4 Mg3 128.1(3) . . ? C45 O4 Mg2 131.4(3) . . ? Mg3 O4 Mg2 100.13(14) . . ? C71 O5 Mg2 134.1(3) . . ? C71 O5 Mg1 124.7(3) . . ? Mg2 O5 Mg1 99.95(14) . . ? C78 O6 Mg2 132.8(3) . . ? C78 O6 Mg3 125.2(3) . . ? Mg2 O6 Mg3 100.30(14) . . ? N2 N1 C15 102.3(4) . . ? N1 N2 N3 116.9(4) . . ? N1 N2 C2 122.6(4) . . ? N3 N2 C2 120.3(4) . . ? N2 N3 C20 103.8(4) . . ? N5 N4 C21 103.6(4) . . ? N5 N4 Mg2 123.8(3) . . ? C21 N4 Mg2 131.9(3) . . ? N6 N5 N4 115.2(5) . . ? N6 N5 C11 120.6(5) . . ? N4 N5 C11 124.1(4) . . ? N5 N6 C26 103.9(4) . . ? C29 N7 C7 111.9(5) . . ? C29 N7 C8 109.1(4) . . ? C7 N7 C8 106.8(4) . . ? C29 N7 Mg1 108.7(3) . . ? C7 N7 Mg1 107.3(3) . . ? C8 N7 Mg1 113.1(3) . . ? C31 N8 C35 108.8(4) . . ? C31 N8 C30 105.8(4) . . ? C35 N8 C30 112.3(4) . . ? C31 N8 Mg1 112.9(3) . . ? C35 N8 Mg1 111.1(4) . . ? C30 N8 Mg1 105.8(3) . . ? N10 N9 C50 102.5(4) . . ? N9 N10 N11 117.7(4) . . ? N9 N10 C37 120.7(4) . . ? N11 N10 C37 121.5(4) . . ? N10 N11 C55 102.1(4) . . ? N13 N12 C56 103.0(4) . . ? N13 N12 Mg2 122.9(3) . . ? C56 N12 Mg2 133.5(3) . . ? N14 N13 N12 116.1(4) . . ? N14 N13 C46 119.5(4) . . ? N12 N13 C46 124.5(4) . . ? N13 N14 C61 103.8(4) . . ? C64 N15 C43 111.5(4) . . ? C64 N15 C42 110.3(4) . . ? C43 N15 C42 107.6(4) . . ? C64 N15 Mg3 106.6(3) . . ? C43 N15 Mg3 112.6(3) . . ? C42 N15 Mg3 108.2(3) . . ? C66 N16 C70 108.0(4) . . ? C66 N16 C65 112.1(4) . . ? C70 N16 C65 104.6(4) . . ? C66 N16 Mg3 108.5(3) . . ? C70 N16 Mg3 116.7(3) . . ? C65 N16 Mg3 107.0(3) . . ? O1 C1 C2 122.3(4) . . ? O1 C1 C6 122.1(5) . . ? C2 C1 C6 115.6(4) . . ? C3 C2 C1 124.3(4) . . ? C3 C2 N2 119.2(5) . . ? C1 C2 N2 116.5(4) . . ? C2 C3 C4 119.4(5) . . ? C2 C3 H3B 120.3 . . ? C4 C3 H3B 120.3 . . ? C5 C4 C3 118.0(5) . . ? C5 C4 C27 121.2(5) . . ? C3 C4 C27 120.7(6) . . ? C4 C5 C6 123.5(5) . . ? C4 C5 H5A 118.2 . . ? C6 C5 H5A 118.2 . . ? C5 C6 C1 119.1(5) . . ? C5 C6 C7 121.6(5) . . ? C1 C6 C7 119.1(5) . . ? N7 C7 C6 116.0(4) . . ? N7 C7 H7A 108.3 . . ? C6 C7 H7A 108.3 . . ? N7 C7 H7B 108.3 . . ? C6 C7 H7B 108.3 . . ? H7A C7 H7B 107.4 . . ? C9 C8 N7 115.1(4) . . ? C9 C8 H8A 108.5 . . ? N7 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? N7 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C14 C9 C10 117.6(6) . . ? C14 C9 C8 123.0(5) . . ? C10 C9 C8 119.3(4) . . ? O2 C10 C11 121.9(5) . . ? O2 C10 C9 118.5(5) . . ? C11 C10 C9 119.6(5) . . ? C10 C11 C12 121.0(6) . . ? C10 C11 N5 120.4(4) . . ? C12 C11 N5 118.6(5) . . ? C13 C12 C11 120.1(6) . . ? C13 C12 H12A 120.0 . . ? C11 C12 H12A 120.0 . . ? C12 C13 C14 119.2(5) . . ? C12 C13 C28 121.0(6) . . ? C14 C13 C28 119.8(7) . . ? C9 C14 C13 122.5(6) . . ? C9 C14 H14B 118.8 . . ? C13 C14 H14B 118.8 . . ? N1 C15 C20 109.4(4) . . ? N1 C15 C16 130.5(5) . . ? C20 C15 C16 120.1(5) . . ? C17 C16 C15 117.1(5) . . ? C17 C16 H16A 121.4 . . ? C15 C16 H16A 121.4 . . ? C16 C17 C18 122.5(5) . . ? C16 C17 H17A 118.7 . . ? C18 C17 H17A 118.7 . . ? C19 C18 C17 121.2(5) . . ? C19 C18 H18A 119.4 . . ? C17 C18 H18A 119.4 . . ? C18 C19 C20 118.0(5) . . ? C18 C19 H19A 121.0 . . ? C20 C19 H19A 121.0 . . ? N3 C20 C15 107.6(4) . . ? N3 C20 C19 131.3(5) . . ? C15 C20 C19 121.0(4) . . ? N4 C21 C26 108.5(5) . . ? N4 C21 C22 131.0(5) . . ? C26 C21 C22 120.6(5) . . ? C23 C22 C21 118.6(5) . . ? C23 C22 H22A 120.7 . . ? C21 C22 H22A 120.7 . . ? C22 C23 C24 120.4(6) . . ? C22 C23 H23A 119.8 . . ? C24 C23 H23A 119.8 . . ? C25 C24 C23 122.3(6) . . ? C25 C24 H24A 118.9 . . ? C23 C24 H24A 118.9 . . ? C24 C25 C26 116.3(6) . . ? C24 C25 H25A 121.9 . . ? C26 C25 H25A 121.9 . . ? N6 C26 C21 108.7(5) . . ? N6 C26 C25 129.4(5) . . ? C21 C26 C25 121.8(6) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C13 C28 H28A 109.5 . . ? C13 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C13 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N7 C29 C30 112.5(4) . . ? N7 C29 H29A 109.1 . . ? C30 C29 H29A 109.1 . . ? N7 C29 H29B 109.1 . . ? C30 C29 H29B 109.1 . . ? H29A C29 H29B 107.8 . . ? C29 C30 N8 112.1(5) . . ? C29 C30 H30A 109.2 . . ? N8 C30 H30A 109.2 . . ? C29 C30 H30B 109.2 . . ? N8 C30 H30B 109.2 . . ? H30A C30 H30B 107.9 . . ? N8 C31 C32 112.0(4) . . ? N8 C31 H31A 109.2 . . ? C32 C31 H31A 109.2 . . ? N8 C31 H31B 109.2 . . ? C32 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C31 C32 C33 111.5(4) . . ? C31 C32 H32A 109.3 . . ? C33 C32 H32A 109.3 . . ? C31 C32 H32B 109.3 . . ? C33 C32 H32B 109.3 . . ? H32A C32 H32B 108.0 . . ? C32 C33 C34 109.8(4) . . ? C32 C33 H33A 109.7 . . ? C34 C33 H33A 109.7 . . ? C32 C33 H33B 109.7 . . ? C34 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C35 C34 C33 109.9(5) . . ? C35 C34 H34A 109.7 . . ? C33 C34 H34A 109.7 . . ? C35 C34 H34B 109.7 . . ? C33 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? N8 C35 C34 111.5(4) . . ? N8 C35 H35A 109.3 . . ? C34 C35 H35A 109.3 . . ? N8 C35 H35B 109.3 . . ? C34 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? O3 C36 C37 122.2(4) . . ? O3 C36 C41 121.9(5) . . ? C37 C36 C41 115.8(4) . . ? C38 C37 C36 123.5(5) . . ? C38 C37 N10 118.8(4) . . ? C36 C37 N10 117.6(4) . . ? C37 C38 C39 120.4(5) . . ? C37 C38 H38A 119.8 . . ? C39 C38 H38A 119.8 . . ? C40 C39 C38 117.0(5) . . ? C40 C39 C62 121.9(5) . . ? C38 C39 C62 121.0(5) . . ? C41 C40 C39 123.5(5) . . ? C41 C40 H40A 118.3 . . ? C39 C40 H40A 118.3 . . ? C40 C41 C36 119.6(5) . . ? C40 C41 C42 121.6(4) . . ? C36 C41 C42 118.8(4) . . ? C41 C42 N15 115.4(4) . . ? C41 C42 H42A 108.4 . . ? N15 C42 H42A 108.4 . . ? C41 C42 H42B 108.4 . . ? N15 C42 H42B 108.4 . . ? H42A C42 H42B 107.5 . . ? N15 C43 C44 114.7(4) . . ? N15 C43 H43A 108.6 . . ? C44 C43 H43A 108.6 . . ? N15 C43 H43B 108.6 . . ? C44 C43 H43B 108.6 . . ? H43A C43 H43B 107.6 . . ? C49 C44 C45 120.2(5) . . ? C49 C44 C43 121.3(4) . . ? C45 C44 C43 118.4(4) . . ? O4 C45 C46 122.1(4) . . ? O4 C45 C44 119.4(4) . . ? C46 C45 C44 118.4(4) . . ? C45 C46 C47 120.9(4) . . ? C45 C46 N13 120.5(4) . . ? C47 C46 N13 118.4(4) . . ? C48 C47 C46 121.3(5) . . ? C48 C47 H47A 119.4 . . ? C46 C47 H47A 119.4 . . ? C47 C48 C49 118.3(4) . . ? C47 C48 C63 120.0(5) . . ? C49 C48 C63 121.7(5) . . ? C44 C49 C48 120.9(5) . . ? C44 C49 H49A 119.5 . . ? C48 C49 H49A 119.5 . . ? N9 C50 C55 108.2(4) . . ? N9 C50 C51 129.8(5) . . ? C55 C50 C51 121.9(4) . . ? C52 C51 C50 117.1(5) . . ? C52 C51 H51A 121.5 . . ? C50 C51 H51A 121.5 . . ? C51 C52 C53 121.7(5) . . ? C51 C52 H52A 119.2 . . ? C53 C52 H52A 119.2 . . ? C54 C53 C52 122.1(5) . . ? C54 C53 H53A 119.0 . . ? C52 C53 H53A 119.0 . . ? C53 C54 C55 118.0(5) . . ? C53 C54 H54A 121.0 . . ? C55 C54 H54A 121.0 . . ? N11 C55 C50 109.4(4) . . ? N11 C55 C54 131.2(5) . . ? C50 C55 C54 119.3(5) . . ? N12 C56 C57 129.9(4) . . ? N12 C56 C61 108.0(4) . . ? C57 C56 C61 122.1(4) . . ? C58 C57 C56 116.0(5) . . ? C58 C57 H57A 122.0 . . ? C56 C57 H57A 122.0 . . ? C57 C58 C59 122.0(5) . . ? C57 C58 H58A 119.0 . . ? C59 C58 H58A 119.0 . . ? C60 C59 C58 122.3(5) . . ? C60 C59 H59A 118.9 . . ? C58 C59 H59A 118.9 . . ? C59 C60 C61 116.3(5) . . ? C59 C60 H60A 121.8 . . ? C61 C60 H60A 121.8 . . ? N14 C61 C60 129.7(5) . . ? N14 C61 C56 109.1(4) . . ? C60 C61 C56 121.1(5) . . ? C39 C62 H62A 109.5 . . ? C39 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C39 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C48 C63 H63A 109.5 . . ? C48 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C48 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N15 C64 C65 113.1(4) . . ? N15 C64 H64A 109.0 . . ? C65 C64 H64A 109.0 . . ? N15 C64 H64B 109.0 . . ? C65 C64 H64B 109.0 . . ? H64A C64 H64B 107.8 . . ? C64 C65 N16 113.4(4) . . ? C64 C65 H65A 108.9 . . ? N16 C65 H65A 108.9 . . ? C64 C65 H65B 108.9 . . ? N16 C65 H65B 108.9 . . ? H65A C65 H65B 107.7 . . ? N16 C66 C67 112.0(5) . . ? N16 C66 H66A 109.2 . . ? C67 C66 H66A 109.2 . . ? N16 C66 H66B 109.2 . . ? C67 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? C66 C67 C68 110.6(4) . . ? C66 C67 H67A 109.5 . . ? C68 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? C68 C67 H67B 109.5 . . ? H67A C67 H67B 108.1 . . ? C67 C68 C69 108.9(4) . . ? C67 C68 H68A 109.9 . . ? C69 C68 H68A 109.9 . . ? C67 C68 H68B 109.9 . . ? C69 C68 H68B 109.9 . . ? H68A C68 H68B 108.3 . . ? C70 C69 C68 110.3(5) . . ? C70 C69 H69A 109.6 . . ? C68 C69 H69A 109.6 . . ? C70 C69 H69B 109.6 . . ? C68 C69 H69B 109.6 . . ? H69A C69 H69B 108.1 . . ? N16 C70 C69 111.7(4) . . ? N16 C70 H70A 109.3 . . ? C69 C70 H70A 109.3 . . ? N16 C70 H70B 109.3 . . ? C69 C70 H70B 109.3 . . ? H70A C70 H70B 107.9 . . ? O5 C71 C72 114.0(4) . . ? O5 C71 H71A 108.7 . . ? C72 C71 H71A 108.8 . . ? O5 C71 H71B 108.7 . . ? C72 C71 H71B 108.7 . . ? H71A C71 H71B 107.6 . . ? C77 C72 C73 118.0(5) . . ? C77 C72 C71 122.1(4) . . ? C73 C72 C71 120.0(5) . . ? C72 C73 C74 120.1(6) . . ? C72 C73 H73A 120.0 . . ? C74 C73 H73A 120.0 . . ? C75 C74 C73 121.1(6) . . ? C75 C74 H74A 119.4 . . ? C73 C74 H74A 119.4 . . ? C76 C75 C74 118.6(6) . . ? C76 C75 H75A 120.7 . . ? C74 C75 H75A 120.7 . . ? C75 C76 C77 120.3(6) . . ? C75 C76 H76A 119.9 . . ? C77 C76 H76A 119.9 . . ? C72 C77 C76 122.0(5) . . ? C72 C77 H77A 119.0 . . ? C76 C77 H77A 119.0 . . ? O6 C78 C79 113.8(4) . . ? O6 C78 H78A 108.8 . . ? C79 C78 H78A 108.8 . . ? O6 C78 H78B 108.8 . . ? C79 C78 H78B 108.8 . . ? H78A C78 H78B 107.7 . . ? C80 C79 C84 117.9(5) . . ? C80 C79 C78 120.0(4) . . ? C84 C79 C78 122.0(4) . . ? C79 C80 C81 119.7(5) . . ? C79 C80 H80A 120.2 . . ? C81 C80 H80A 120.2 . . ? C82 C81 C80 122.0(6) . . ? C82 C81 H81A 119.0 . . ? C80 C81 H81A 119.0 . . ? C83 C82 C81 117.8(5) . . ? C83 C82 H82A 121.1 . . ? C81 C82 H82A 121.1 . . ? C82 C83 C84 121.2(5) . . ? C82 C83 H83A 119.4 . . ? C84 C83 H83A 119.4 . . ? C83 C84 C79 121.4(5) . . ? C83 C84 H84A 119.3 . . ? C79 C84 H84A 119.3 . . ? C1S O1S C4S 111.8(11) . . ? O1S C1S C2S 103.4(10) . . ? O1S C1S H1SA 111.1 . . ? C2S C1S H1SA 111.1 . . ? O1S C1S H1SB 111.1 . . ? C2S C1S H1SB 111.1 . . ? H1SA C1S H1SB 109.0 . . ? C3S C2S C1S 104.1(10) . . ? C3S C2S H2SA 110.9 . . ? C1S C2S H2SA 110.9 . . ? C3S C2S H2SB 110.9 . . ? C1S C2S H2SB 110.9 . . ? H2SA C2S H2SB 108.9 . . ? C2S C3S C4S 108.6(12) . . ? C2S C3S H3SA 110.0 . . ? C4S C3S H3SA 110.0 . . ? C2S C3S H3SB 110.0 . . ? C4S C3S H3SB 110.0 . . ? H3SA C3S H3SB 108.3 . . ? O1S C4S C3S 103.1(12) . . ? O1S C4S H4SA 111.2 . . ? C3S C4S H4SA 111.2 . . ? O1S C4S H4SB 111.2 . . ? C3S C4S H4SB 111.2 . . ? H4SA C4S H4SB 109.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Mg1 Mg2 O5 54.67(19) . . . . ? O2 Mg1 Mg2 O5 -153.0(2) . . . . ? N8 Mg1 Mg2 O5 -97.2(2) . . . . ? N7 Mg1 Mg2 O5 162.4(2) . . . . ? O1 Mg1 Mg2 O6 38.0(3) . . . . ? O2 Mg1 Mg2 O6 -169.7(3) . . . . ? O5 Mg1 Mg2 O6 -16.7(2) . . . . ? N8 Mg1 Mg2 O6 -113.9(3) . . . . ? N7 Mg1 Mg2 O6 145.7(2) . . . . ? O1 Mg1 Mg2 O4 -114.03(19) . . . . ? O2 Mg1 Mg2 O4 38.3(2) . . . . ? O5 Mg1 Mg2 O4 -168.7(2) . . . . ? N8 Mg1 Mg2 O4 94.1(2) . . . . ? N7 Mg1 Mg2 O4 -6.3(2) . . . . ? O1 Mg1 Mg2 O2 -152.3(2) . . . . ? O5 Mg1 Mg2 O2 153.0(2) . . . . ? N8 Mg1 Mg2 O2 55.8(2) . . . . ? N7 Mg1 Mg2 O2 -44.6(2) . . . . ? O1 Mg1 Mg2 N4 157.53(17) . . . . ? O2 Mg1 Mg2 N4 -50.16(19) . . . . ? O5 Mg1 Mg2 N4 102.86(18) . . . . ? N8 Mg1 Mg2 N4 5.7(2) . . . . ? N7 Mg1 Mg2 N4 -94.73(17) . . . . ? O1 Mg1 Mg2 N12 -57.39(16) . . . . ? O2 Mg1 Mg2 N12 94.92(19) . . . . ? O5 Mg1 Mg2 N12 -112.05(17) . . . . ? N8 Mg1 Mg2 N12 150.74(19) . . . . ? N7 Mg1 Mg2 N12 50.36(16) . . . . ? O1 Mg1 Mg2 Mg3 -111.5(4) . . . . ? O2 Mg1 Mg2 Mg3 40.8(4) . . . . ? O5 Mg1 Mg2 Mg3 -166.2(4) . . . . ? N8 Mg1 Mg2 Mg3 96.6(4) . . . . ? N7 Mg1 Mg2 Mg3 -3.8(4) . . . . ? O5 Mg2 Mg3 O3 44.0(3) . . . . ? O6 Mg2 Mg3 O3 50.14(18) . . . . ? O4 Mg2 Mg3 O3 -150.7(2) . . . . ? O2 Mg2 Mg3 O3 -119.49(19) . . . . ? N4 Mg2 Mg3 O3 -60.71(17) . . . . ? N12 Mg2 Mg3 O3 153.82(16) . . . . ? Mg1 Mg2 Mg3 O3 -153.7(4) . . . . ? O5 Mg2 Mg3 O4 -165.2(3) . . . . ? O6 Mg2 Mg3 O4 -159.1(2) . . . . ? O2 Mg2 Mg3 O4 31.2(2) . . . . ? N4 Mg2 Mg3 O4 90.02(18) . . . . ? N12 Mg2 Mg3 O4 -55.45(17) . . . . ? Mg1 Mg2 Mg3 O4 -3.0(4) . . . . ? O5 Mg2 Mg3 O6 -6.1(2) . . . . ? O4 Mg2 Mg3 O6 159.1(2) . . . . ? O2 Mg2 Mg3 O6 -169.6(2) . . . . ? N4 Mg2 Mg3 O6 -110.86(18) . . . . ? N12 Mg2 Mg3 O6 103.68(17) . . . . ? Mg1 Mg2 Mg3 O6 156.1(4) . . . . ? O5 Mg2 Mg3 N16 -109.6(3) . . . . ? O6 Mg2 Mg3 N16 -103.5(2) . . . . ? O4 Mg2 Mg3 N16 55.6(2) . . . . ? O2 Mg2 Mg3 N16 86.9(2) . . . . ? N4 Mg2 Mg3 N16 145.63(18) . . . . ? N12 Mg2 Mg3 N16 0.16(18) . . . . ? Mg1 Mg2 Mg3 N16 52.6(4) . . . . ? O5 Mg2 Mg3 N15 154.4(2) . . . . ? O6 Mg2 Mg3 N15 160.46(19) . . . . ? O4 Mg2 Mg3 N15 -40.42(18) . . . . ? O2 Mg2 Mg3 N15 -9.2(2) . . . . ? N4 Mg2 Mg3 N15 49.60(16) . . . . ? N12 Mg2 Mg3 N15 -95.87(15) . . . . ? Mg1 Mg2 Mg3 N15 -43.4(4) . . . . ? O2 Mg1 O1 C1 99.6(5) . . . . ? O5 Mg1 O1 C1 174.6(4) . . . . ? N8 Mg1 O1 C1 -56.5(4) . . . . ? N7 Mg1 O1 C1 22.6(4) . . . . ? Mg2 Mg1 O1 C1 142.9(4) . . . . ? O1 Mg1 O2 C10 -117.2(5) . . . . ? O5 Mg1 O2 C10 163.6(4) . . . . ? N8 Mg1 O2 C10 38.0(5) . . . . ? N7 Mg1 O2 C10 -38.9(4) . . . . ? Mg2 Mg1 O2 C10 -179.1(5) . . . . ? O1 Mg1 O2 Mg2 62.0(4) . . . . ? O5 Mg1 O2 Mg2 -17.31(15) . . . . ? N8 Mg1 O2 Mg2 -142.85(16) . . . . ? N7 Mg1 O2 Mg2 140.25(17) . . . . ? O5 Mg2 O2 C10 -163.4(4) . . . . ? O6 Mg2 O2 C10 -30.3(11) . . . . ? O4 Mg2 O2 C10 27.6(4) . . . . ? N4 Mg2 O2 C10 -51.8(4) . . . . ? N12 Mg2 O2 C10 102.3(4) . . . . ? Mg1 Mg2 O2 C10 179.1(5) . . . . ? Mg3 Mg2 O2 C10 8.2(5) . . . . ? O5 Mg2 O2 Mg1 17.46(14) . . . . ? O6 Mg2 O2 Mg1 150.5(8) . . . . ? O4 Mg2 O2 Mg1 -151.54(15) . . . . ? N4 Mg2 O2 Mg1 129.08(18) . . . . ? N12 Mg2 O2 Mg1 -76.85(16) . . . . ? Mg3 Mg2 O2 Mg1 -170.97(10) . . . . ? O4 Mg3 O3 C36 98.9(5) . . . . ? O6 Mg3 O3 C36 177.3(4) . . . . ? N16 Mg3 O3 C36 -55.3(4) . . . . ? N15 Mg3 O3 C36 24.3(4) . . . . ? Mg2 Mg3 O3 C36 147.6(4) . . . . ? O3 Mg3 O4 C45 -116.6(4) . . . . ? O6 Mg3 O4 C45 160.8(4) . . . . ? N16 Mg3 O4 C45 38.5(4) . . . . ? N15 Mg3 O4 C45 -41.2(4) . . . . ? Mg2 Mg3 O4 C45 174.2(4) . . . . ? O3 Mg3 O4 Mg2 69.1(4) . . . . ? O6 Mg3 O4 Mg2 -13.46(14) . . . . ? N16 Mg3 O4 Mg2 -135.79(16) . . . . ? N15 Mg3 O4 Mg2 144.56(16) . . . . ? O5 Mg2 O4 C45 -30.4(9) . . . . ? O6 Mg2 O4 C45 -160.5(4) . . . . ? O2 Mg2 O4 C45 28.8(4) . . . . ? N4 Mg2 O4 C45 103.2(4) . . . . ? N12 Mg2 O4 C45 -51.1(4) . . . . ? Mg1 Mg2 O4 C45 5.3(5) . . . . ? Mg3 Mg2 O4 C45 -174.0(5) . . . . ? O5 Mg2 O4 Mg3 143.6(7) . . . . ? O6 Mg2 O4 Mg3 13.51(14) . . . . ? O2 Mg2 O4 Mg3 -157.24(15) . . . . ? N4 Mg2 O4 Mg3 -82.80(17) . . . . ? N12 Mg2 O4 Mg3 122.86(16) . . . . ? Mg1 Mg2 O4 Mg3 179.30(9) . . . . ? O6 Mg2 O5 C71 3.6(4) . . . . ? O4 Mg2 O5 C71 -123.6(7) . . . . ? O2 Mg2 O5 C71 175.4(4) . . . . ? N4 Mg2 O5 C71 104.9(4) . . . . ? N12 Mg2 O5 C71 -103.5(4) . . . . ? Mg1 Mg2 O5 C71 -167.4(5) . . . . ? Mg3 Mg2 O5 C71 7.8(5) . . . . ? O6 Mg2 O5 Mg1 171.01(13) . . . . ? O4 Mg2 O5 Mg1 43.8(8) . . . . ? O2 Mg2 O5 Mg1 -17.27(14) . . . . ? N4 Mg2 O5 Mg1 -87.75(17) . . . . ? N12 Mg2 O5 Mg1 63.84(15) . . . . ? Mg3 Mg2 O5 Mg1 175.17(15) . . . . ? O1 Mg1 O5 C71 32.4(4) . . . . ? O2 Mg1 O5 C71 -173.4(4) . . . . ? N8 Mg1 O5 C71 -71.6(4) . . . . ? N7 Mg1 O5 C71 134.1(4) . . . . ? Mg2 Mg1 O5 C71 169.0(4) . . . . ? O1 Mg1 O5 Mg2 -136.61(15) . . . . ? O2 Mg1 O5 Mg2 17.56(15) . . . . ? N8 Mg1 O5 Mg2 119.41(19) . . . . ? N7 Mg1 O5 Mg2 -34.9(4) . . . . ? O5 Mg2 O6 C78 11.4(4) . . . . ? O4 Mg2 O6 C78 -178.8(4) . . . . ? O2 Mg2 O6 C78 -119.4(8) . . . . ? N4 Mg2 O6 C78 -98.5(4) . . . . ? N12 Mg2 O6 C78 109.7(4) . . . . ? Mg1 Mg2 O6 C78 22.8(5) . . . . ? Mg3 Mg2 O6 C78 -165.3(4) . . . . ? O5 Mg2 O6 Mg3 176.73(13) . . . . ? O4 Mg2 O6 Mg3 -13.43(13) . . . . ? O2 Mg2 O6 Mg3 46.0(9) . . . . ? N4 Mg2 O6 Mg3 66.82(15) . . . . ? N12 Mg2 O6 Mg3 -84.96(15) . . . . ? Mg1 Mg2 O6 Mg3 -171.90(15) . . . . ? O3 Mg3 O6 C78 25.3(3) . . . . ? O4 Mg3 O6 C78 -179.5(3) . . . . ? N16 Mg3 O6 C78 -89.6(4) . . . . ? N15 Mg3 O6 C78 126.8(4) . . . . ? Mg2 Mg3 O6 C78 166.9(4) . . . . ? O3 Mg3 O6 Mg2 -141.55(15) . . . . ? O4 Mg3 O6 Mg2 13.59(14) . . . . ? N16 Mg3 O6 Mg2 103.5(2) . . . . ? N15 Mg3 O6 Mg2 -40.1(4) . . . . ? C15 N1 N2 N3 -2.1(6) . . . . ? C15 N1 N2 C2 -176.4(5) . . . . ? N1 N2 N3 C20 2.9(6) . . . . ? C2 N2 N3 C20 177.4(4) . . . . ? O5 Mg2 N4 N5 90.4(4) . . . . ? O6 Mg2 N4 N5 -157.2(4) . . . . ? O4 Mg2 N4 N5 -80.1(4) . . . . ? O2 Mg2 N4 N5 18.9(4) . . . . ? N12 Mg2 N4 N5 -31.6(6) . . . . ? Mg1 Mg2 N4 N5 49.3(4) . . . . ? Mg3 Mg2 N4 N5 -120.3(4) . . . . ? O5 Mg2 N4 C21 -79.1(5) . . . . ? O6 Mg2 N4 C21 33.3(5) . . . . ? O4 Mg2 N4 C21 110.4(5) . . . . ? O2 Mg2 N4 C21 -150.6(5) . . . . ? N12 Mg2 N4 C21 158.9(4) . . . . ? Mg1 Mg2 N4 C21 -120.2(5) . . . . ? Mg3 Mg2 N4 C21 70.2(5) . . . . ? C21 N4 N5 N6 1.2(6) . . . . ? Mg2 N4 N5 N6 -170.7(3) . . . . ? C21 N4 N5 C11 -175.7(5) . . . . ? Mg2 N4 N5 C11 12.3(7) . . . . ? N4 N5 N6 C26 -0.6(6) . . . . ? C11 N5 N6 C26 176.5(5) . . . . ? O1 Mg1 N7 C29 -98.3(4) . . . . ? O2 Mg1 N7 C29 107.3(4) . . . . ? O5 Mg1 N7 C29 158.4(4) . . . . ? N8 Mg1 N7 C29 -1.0(4) . . . . ? Mg2 Mg1 N7 C29 134.6(3) . . . . ? O1 Mg1 N7 C7 22.9(3) . . . . ? O2 Mg1 N7 C7 -131.5(3) . . . . ? O5 Mg1 N7 C7 -80.4(5) . . . . ? N8 Mg1 N7 C7 120.2(4) . . . . ? Mg2 Mg1 N7 C7 -104.2(3) . . . . ? O1 Mg1 N7 C8 140.4(3) . . . . ? O2 Mg1 N7 C8 -14.0(3) . . . . ? O5 Mg1 N7 C8 37.1(5) . . . . ? N8 Mg1 N7 C8 -122.3(4) . . . . ? Mg2 Mg1 N7 C8 13.3(4) . . . . ? O1 Mg1 N8 C31 -50.6(3) . . . . ? O2 Mg1 N8 C31 140.2(3) . . . . ? O5 Mg1 N8 C31 53.0(4) . . . . ? N7 Mg1 N8 C31 -139.2(4) . . . . ? Mg2 Mg1 N8 C31 106.0(3) . . . . ? O1 Mg1 N8 C35 -173.1(3) . . . . ? O2 Mg1 N8 C35 17.6(4) . . . . ? O5 Mg1 N8 C35 -69.6(4) . . . . ? N7 Mg1 N8 C35 98.2(3) . . . . ? Mg2 Mg1 N8 C35 -16.5(4) . . . . ? O1 Mg1 N8 C30 64.7(3) . . . . ? O2 Mg1 N8 C30 -104.6(3) . . . . ? O5 Mg1 N8 C30 168.2(3) . . . . ? N7 Mg1 N8 C30 -24.0(3) . . . . ? Mg2 Mg1 N8 C30 -138.8(3) . . . . ? C50 N9 N10 N11 0.7(5) . . . . ? C50 N9 N10 C37 -176.5(4) . . . . ? N9 N10 N11 C55 -0.7(5) . . . . ? C37 N10 N11 C55 176.4(4) . . . . ? O5 Mg2 N12 N13 -156.1(3) . . . . ? O6 Mg2 N12 N13 92.5(3) . . . . ? O4 Mg2 N12 N13 19.5(3) . . . . ? O2 Mg2 N12 N13 -79.4(4) . . . . ? N4 Mg2 N12 N13 -30.3(5) . . . . ? Mg1 Mg2 N12 N13 -119.4(3) . . . . ? Mg3 Mg2 N12 N13 52.2(3) . . . . ? O5 Mg2 N12 C56 34.1(4) . . . . ? O6 Mg2 N12 C56 -77.2(5) . . . . ? O4 Mg2 N12 C56 -150.3(5) . . . . ? O2 Mg2 N12 C56 110.9(4) . . . . ? N4 Mg2 N12 C56 160.0(4) . . . . ? Mg1 Mg2 N12 C56 70.9(4) . . . . ? Mg3 Mg2 N12 C56 -117.5(4) . . . . ? C56 N12 N13 N14 1.4(5) . . . . ? Mg2 N12 N13 N14 -171.0(3) . . . . ? C56 N12 N13 C46 -177.1(4) . . . . ? Mg2 N12 N13 C46 10.5(6) . . . . ? N12 N13 N14 C61 -1.5(5) . . . . ? C46 N13 N14 C61 177.1(4) . . . . ? O3 Mg3 N15 C64 -95.1(3) . . . . ? O4 Mg3 N15 C64 108.9(3) . . . . ? O6 Mg3 N15 C64 161.4(3) . . . . ? N16 Mg3 N15 C64 11.7(3) . . . . ? Mg2 Mg3 N15 C64 133.8(3) . . . . ? O3 Mg3 N15 C43 142.3(3) . . . . ? O4 Mg3 N15 C43 -13.7(3) . . . . ? O6 Mg3 N15 C43 38.8(5) . . . . ? N16 Mg3 N15 C43 -110.9(3) . . . . ? Mg2 Mg3 N15 C43 11.2(3) . . . . ? O3 Mg3 N15 C42 23.5(3) . . . . ? O4 Mg3 N15 C42 -132.5(3) . . . . ? O6 Mg3 N15 C42 -80.0(5) . . . . ? N16 Mg3 N15 C42 130.4(3) . . . . ? Mg2 Mg3 N15 C42 -107.6(3) . . . . ? O3 Mg3 N16 C66 -22.4(3) . . . . ? O4 Mg3 N16 C66 168.3(3) . . . . ? O6 Mg3 N16 C66 88.0(4) . . . . ? N15 Mg3 N16 C66 -108.1(3) . . . . ? Mg2 Mg3 N16 C66 135.8(3) . . . . ? O3 Mg3 N16 C70 -144.6(3) . . . . ? O4 Mg3 N16 C70 46.1(4) . . . . ? O6 Mg3 N16 C70 -34.2(4) . . . . ? N15 Mg3 N16 C70 129.7(4) . . . . ? Mg2 Mg3 N16 C70 13.6(4) . . . . ? O3 Mg3 N16 C65 98.8(3) . . . . ? O4 Mg3 N16 C65 -70.6(3) . . . . ? O6 Mg3 N16 C65 -150.8(3) . . . . ? N15 Mg3 N16 C65 13.0(3) . . . . ? Mg2 Mg3 N16 C65 -103.0(3) . . . . ? Mg1 O1 C1 C2 142.8(4) . . . . ? Mg1 O1 C1 C6 -34.8(7) . . . . ? O1 C1 C2 C3 -179.6(5) . . . . ? C6 C1 C2 C3 -1.9(7) . . . . ? O1 C1 C2 N2 -1.5(7) . . . . ? C6 C1 C2 N2 176.3(4) . . . . ? N1 N2 C2 C3 -92.2(6) . . . . ? N3 N2 C2 C3 93.6(6) . . . . ? N1 N2 C2 C1 89.5(6) . . . . ? N3 N2 C2 C1 -84.6(6) . . . . ? C1 C2 C3 C4 1.5(8) . . . . ? N2 C2 C3 C4 -176.6(4) . . . . ? C2 C3 C4 C5 -0.2(8) . . . . ? C2 C3 C4 C27 179.3(5) . . . . ? C3 C4 C5 C6 -0.7(8) . . . . ? C27 C4 C5 C6 179.9(5) . . . . ? C4 C5 C6 C1 0.2(8) . . . . ? C4 C5 C6 C7 -174.4(5) . . . . ? O1 C1 C6 C5 178.8(5) . . . . ? C2 C1 C6 C5 1.0(7) . . . . ? O1 C1 C6 C7 -6.5(7) . . . . ? C2 C1 C6 C7 175.7(5) . . . . ? C29 N7 C7 C6 58.8(5) . . . . ? C8 N7 C7 C6 178.1(4) . . . . ? Mg1 N7 C7 C6 -60.4(5) . . . . ? C5 C6 C7 N7 -125.6(5) . . . . ? C1 C6 C7 N7 59.8(6) . . . . ? C29 N7 C8 C9 -64.7(6) . . . . ? C7 N7 C8 C9 174.2(4) . . . . ? Mg1 N7 C8 C9 56.4(5) . . . . ? N7 C8 C9 C14 125.5(6) . . . . ? N7 C8 C9 C10 -58.5(7) . . . . ? Mg1 O2 C10 C11 -128.3(5) . . . . ? Mg2 O2 C10 C11 52.8(7) . . . . ? Mg1 O2 C10 C9 50.2(6) . . . . ? Mg2 O2 C10 C9 -128.7(5) . . . . ? C14 C9 C10 O2 -179.6(5) . . . . ? C8 C9 C10 O2 4.2(8) . . . . ? C14 C9 C10 C11 -1.0(8) . . . . ? C8 C9 C10 C11 -177.3(5) . . . . ? O2 C10 C11 C12 179.6(5) . . . . ? C9 C10 C11 C12 1.0(8) . . . . ? O2 C10 C11 N5 1.4(8) . . . . ? C9 C10 C11 N5 -177.1(5) . . . . ? N6 N5 C11 C10 152.9(5) . . . . ? N4 N5 C11 C10 -30.3(8) . . . . ? N6 N5 C11 C12 -25.3(8) . . . . ? N4 N5 C11 C12 151.4(5) . . . . ? C10 C11 C12 C13 -0.5(9) . . . . ? N5 C11 C12 C13 177.7(6) . . . . ? C11 C12 C13 C14 0.0(10) . . . . ? C11 C12 C13 C28 -179.6(6) . . . . ? C10 C9 C14 C13 0.5(9) . . . . ? C8 C9 C14 C13 176.6(6) . . . . ? C12 C13 C14 C9 0.0(10) . . . . ? C28 C13 C14 C9 179.6(6) . . . . ? N2 N1 C15 C20 0.4(6) . . . . ? N2 N1 C15 C16 179.7(7) . . . . ? N1 C15 C16 C17 179.9(7) . . . . ? C20 C15 C16 C17 -0.9(11) . . . . ? C15 C16 C17 C18 0.1(12) . . . . ? C16 C17 C18 C19 1.7(12) . . . . ? C17 C18 C19 C20 -2.4(9) . . . . ? N2 N3 C20 C15 -2.4(6) . . . . ? N2 N3 C20 C19 179.7(6) . . . . ? N1 C15 C20 N3 1.3(7) . . . . ? C16 C15 C20 N3 -178.1(6) . . . . ? N1 C15 C20 C19 179.5(5) . . . . ? C16 C15 C20 C19 0.1(9) . . . . ? C18 C19 C20 N3 179.3(6) . . . . ? C18 C19 C20 C15 1.6(8) . . . . ? N5 N4 C21 C26 -1.4(6) . . . . ? Mg2 N4 C21 C26 169.7(4) . . . . ? N5 N4 C21 C22 178.9(6) . . . . ? Mg2 N4 C21 C22 -10.0(9) . . . . ? N4 C21 C22 C23 177.6(6) . . . . ? C26 C21 C22 C23 -2.1(8) . . . . ? C21 C22 C23 C24 -0.1(10) . . . . ? C22 C23 C24 C25 2.5(12) . . . . ? C23 C24 C25 C26 -2.5(12) . . . . ? N5 N6 C26 C21 -0.4(6) . . . . ? N5 N6 C26 C25 178.3(7) . . . . ? N4 C21 C26 N6 1.1(7) . . . . ? C22 C21 C26 N6 -179.1(5) . . . . ? N4 C21 C26 C25 -177.7(6) . . . . ? C22 C21 C26 C25 2.1(9) . . . . ? C24 C25 C26 N6 -178.3(7) . . . . ? C24 C25 C26 C21 0.2(10) . . . . ? C7 N7 C29 C30 -91.3(6) . . . . ? C8 N7 C29 C30 150.7(5) . . . . ? Mg1 N7 C29 C30 27.0(6) . . . . ? N7 C29 C30 N8 -51.9(7) . . . . ? C31 N8 C30 C29 167.6(4) . . . . ? C35 N8 C30 C29 -73.8(6) . . . . ? Mg1 N8 C30 C29 47.6(5) . . . . ? C35 N8 C31 C32 60.5(5) . . . . ? C30 N8 C31 C32 -178.6(4) . . . . ? Mg1 N8 C31 C32 -63.3(5) . . . . ? N8 C31 C32 C33 -57.8(6) . . . . ? C31 C32 C33 C34 52.7(6) . . . . ? C32 C33 C34 C35 -52.5(6) . . . . ? C31 N8 C35 C34 -61.0(6) . . . . ? C30 N8 C35 C34 -177.8(5) . . . . ? Mg1 N8 C35 C34 63.9(5) . . . . ? C33 C34 C35 N8 57.7(6) . . . . ? Mg3 O3 C36 C37 141.4(4) . . . . ? Mg3 O3 C36 C41 -39.0(6) . . . . ? O3 C36 C37 C38 -177.6(4) . . . . ? C41 C36 C37 C38 2.8(7) . . . . ? O3 C36 C37 N10 3.2(7) . . . . ? C41 C36 C37 N10 -176.4(4) . . . . ? N9 N10 C37 C38 -103.5(5) . . . . ? N11 N10 C37 C38 79.5(6) . . . . ? N9 N10 C37 C36 75.8(5) . . . . ? N11 N10 C37 C36 -101.3(5) . . . . ? C36 C37 C38 C39 -1.2(8) . . . . ? N10 C37 C38 C39 178.0(4) . . . . ? C37 C38 C39 C40 -1.4(7) . . . . ? C37 C38 C39 C62 -179.5(5) . . . . ? C38 C39 C40 C41 2.3(8) . . . . ? C62 C39 C40 C41 -179.6(5) . . . . ? C39 C40 C41 C36 -0.6(8) . . . . ? C39 C40 C41 C42 -178.8(5) . . . . ? O3 C36 C41 C40 178.5(4) . . . . ? C37 C36 C41 C40 -1.9(7) . . . . ? O3 C36 C41 C42 -3.3(7) . . . . ? C37 C36 C41 C42 176.4(4) . . . . ? C40 C41 C42 N15 -123.1(5) . . . . ? C36 C41 C42 N15 58.8(6) . . . . ? C64 N15 C42 C41 54.2(5) . . . . ? C43 N15 C42 C41 176.1(4) . . . . ? Mg3 N15 C42 C41 -62.0(5) . . . . ? C64 N15 C43 C44 -63.2(5) . . . . ? C42 N15 C43 C44 175.7(4) . . . . ? Mg3 N15 C43 C44 56.6(5) . . . . ? N15 C43 C44 C49 120.9(5) . . . . ? N15 C43 C44 C45 -58.1(6) . . . . ? Mg3 O4 C45 C46 -122.3(5) . . . . ? Mg2 O4 C45 C46 50.1(6) . . . . ? Mg3 O4 C45 C44 54.2(6) . . . . ? Mg2 O4 C45 C44 -133.3(4) . . . . ? C49 C44 C45 O4 -178.2(5) . . . . ? C43 C44 C45 O4 0.8(7) . . . . ? C49 C44 C45 C46 -1.5(8) . . . . ? C43 C44 C45 C46 177.5(5) . . . . ? O4 C45 C46 C47 178.3(5) . . . . ? C44 C45 C46 C47 1.7(7) . . . . ? O4 C45 C46 N13 3.8(7) . . . . ? C44 C45 C46 N13 -172.8(5) . . . . ? N14 N13 C46 C45 151.6(5) . . . . ? N12 N13 C46 C45 -29.9(7) . . . . ? N14 N13 C46 C47 -23.1(7) . . . . ? N12 N13 C46 C47 155.4(5) . . . . ? C45 C46 C47 C48 -0.7(8) . . . . ? N13 C46 C47 C48 174.0(5) . . . . ? C46 C47 C48 C49 -0.7(8) . . . . ? C46 C47 C48 C63 -179.9(5) . . . . ? C45 C44 C49 C48 0.1(8) . . . . ? C43 C44 C49 C48 -178.8(5) . . . . ? C47 C48 C49 C44 1.0(8) . . . . ? C63 C48 C49 C44 -179.8(5) . . . . ? N10 N9 C50 C55 -0.4(5) . . . . ? N10 N9 C50 C51 178.4(5) . . . . ? N9 C50 C51 C52 -177.9(5) . . . . ? C55 C50 C51 C52 0.7(7) . . . . ? C50 C51 C52 C53 0.2(7) . . . . ? C51 C52 C53 C54 -0.6(8) . . . . ? C52 C53 C54 C55 0.1(8) . . . . ? N10 N11 C55 C50 0.4(5) . . . . ? N10 N11 C55 C54 -177.0(5) . . . . ? N9 C50 C55 N11 0.0(5) . . . . ? C51 C50 C55 N11 -178.9(4) . . . . ? N9 C50 C55 C54 177.7(4) . . . . ? C51 C50 C55 C54 -1.1(7) . . . . ? C53 C54 C55 N11 177.9(5) . . . . ? C53 C54 C55 C50 0.7(7) . . . . ? N13 N12 C56 C57 177.7(5) . . . . ? Mg2 N12 C56 C57 -11.2(8) . . . . ? N13 N12 C56 C61 -0.6(5) . . . . ? Mg2 N12 C56 C61 170.5(3) . . . . ? N12 C56 C57 C58 179.4(5) . . . . ? C61 C56 C57 C58 -2.5(8) . . . . ? C56 C57 C58 C59 -0.8(8) . . . . ? C57 C58 C59 C60 3.2(10) . . . . ? C58 C59 C60 C61 -2.0(9) . . . . ? N13 N14 C61 C60 178.2(5) . . . . ? N13 N14 C61 C56 1.0(5) . . . . ? C59 C60 C61 N14 -178.4(6) . . . . ? C59 C60 C61 C56 -1.4(8) . . . . ? N12 C56 C61 N14 -0.2(6) . . . . ? C57 C56 C61 N14 -178.7(5) . . . . ? N12 C56 C61 C60 -177.7(5) . . . . ? C57 C56 C61 C60 3.8(8) . . . . ? C43 N15 C64 C65 86.8(5) . . . . ? C42 N15 C64 C65 -153.7(4) . . . . ? Mg3 N15 C64 C65 -36.5(5) . . . . ? N15 C64 C65 N16 52.5(6) . . . . ? C66 N16 C65 C64 81.0(6) . . . . ? C70 N16 C65 C64 -162.3(5) . . . . ? Mg3 N16 C65 C64 -37.9(5) . . . . ? C70 N16 C66 C67 60.5(6) . . . . ? C65 N16 C66 C67 175.3(4) . . . . ? Mg3 N16 C66 C67 -66.8(5) . . . . ? N16 C66 C67 C68 -56.5(6) . . . . ? C66 C67 C68 C69 51.2(7) . . . . ? C67 C68 C69 C70 -54.1(6) . . . . ? C66 N16 C70 C69 -63.7(6) . . . . ? C65 N16 C70 C69 176.7(5) . . . . ? Mg3 N16 C70 C69 58.8(5) . . . . ? C68 C69 C70 N16 61.3(6) . . . . ? Mg2 O5 C71 C72 -89.5(5) . . . . ? Mg1 O5 C71 C72 105.7(4) . . . . ? O5 C71 C72 C77 20.5(7) . . . . ? O5 C71 C72 C73 -158.2(5) . . . . ? C77 C72 C73 C74 0.6(8) . . . . ? C71 C72 C73 C74 179.4(5) . . . . ? C72 C73 C74 C75 -0.1(9) . . . . ? C73 C74 C75 C76 -0.1(10) . . . . ? C74 C75 C76 C77 -0.1(9) . . . . ? C73 C72 C77 C76 -0.9(8) . . . . ? C71 C72 C77 C76 -179.7(5) . . . . ? C75 C76 C77 C72 0.7(9) . . . . ? Mg2 O6 C78 C79 -97.0(5) . . . . ? Mg3 O6 C78 C79 100.7(4) . . . . ? O6 C78 C79 C80 -147.9(5) . . . . ? O6 C78 C79 C84 35.6(7) . . . . ? C84 C79 C80 C81 -2.3(9) . . . . ? C78 C79 C80 C81 -179.0(5) . . . . ? C79 C80 C81 C82 1.8(10) . . . . ? C80 C81 C82 C83 -0.1(10) . . . . ? C81 C82 C83 C84 -1.1(10) . . . . ? C82 C83 C84 C79 0.5(10) . . . . ? C80 C79 C84 C83 1.3(8) . . . . ? C78 C79 C84 C83 177.8(5) . . . . ? C4S O1S C1S C2S -3.4(13) . . . . ? O1S C1S C2S C3S 21.1(14) . . . . ? C1S C2S C3S C4S -30.2(17) . . . . ? C1S O1S C4S C3S -13.5(15) . . . . ? C2S C3S C4S O1S 28.5(18) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.089 _refine_diff_density_min -0.414 _refine_diff_density_rms 0.085