# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Tetsuaki Tanaka' _publ_contact_author_address ; Pharmaceutical Sciences Osaka University 1-6 Yamadaoka Suita Osaka 565-0871 JAPAN ; _publ_contact_author_email KOUJI@PHS.OSAKA-U.AC.JP _publ_section_title ; Self-assembled octameric cage constructed by potassium salt of p-tert-butylcalix[6]arene p-bromophenylalanine derivative in solid state ; loop_ _publ_author_name 'Tetsuaki Tanaka' 'Yoichi Hiyama' 'Toshimasa Ishida' 'Naoyoshi Maezaki' 'Hirofumi Ohishi' 'Koji Tsukamoto' # Attachment 'CCDC268806.cif' data_phek _database_code_depnum_ccdc_archive 'CCDC 268806' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 5,11,17,23,29,35-Hexa-tert-butyl-37,39,41- trimethoxycalix[6]arene-38,40,42-tris-oxyacetyl- N-p-bromo-L-phenylalanine potassium salt ; _chemical_name_common ; 5,11,17,23,29,35-Hexa-tert-butyl-37,39,41- trimethoxycalix(6)arene-38,40,42-tris-oxyacetyl-N-p-bromo-L- phenylalanine potassium salt ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C837 H1092 Br24 K6 N24 O168' _chemical_formula_weight 16330.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0030 '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 -0.0030 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O -0.0040 0.0110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -5.7911 0.5041 'Sasaki, S. (1989) KEK Rep. 88-14, 1-136' K K 0.2200 0.4140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M R3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 43.215(43) _cell_length_b 43.215(43) _cell_length_c 43.397(43) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 70187(121) _cell_formula_units_Z 3 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 26919 _exptl_absorpt_coefficient_mu 0.532 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 95(2) _diffrn_radiation_wavelength 0.92200 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Photon Factory' _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 97012 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0263 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 28.77 _reflns_number_total 36570 _reflns_number_gt 32492 _reflns_threshold_expression >2sigma(I) _computing_data_collection DPS/Mosflm _computing_cell_refinement 'HKL2000(Otwinowski, 1997)' _computing_data_reduction 'HKL2000(Otwinowski, 1997)' _computing_structure_solution 'SHELXD/E (Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Turbo Frodo' _computing_publication_material SHELXL-97 _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. All the bond lengths and the bond angles are restrained due to containing many disordered solvent molecules and disordered p-bromophenylalanine residues. ; _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^)+(0.3000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'multiwavelength anomalous diffraction' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00102(5) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.10(5) _refine_ls_number_reflns 36570 _refine_ls_number_parameters 3123 _refine_ls_number_restraints 4280 _refine_ls_R_factor_all 0.1522 _refine_ls_R_factor_gt 0.1437 _refine_ls_wR_factor_ref 0.4079 _refine_ls_wR_factor_gt 0.3884 _refine_ls_goodness_of_fit_ref 1.249 _refine_ls_restrained_S_all 1.217 _refine_ls_shift/su_max 0.308 _refine_ls_shift/su_mean 0.008 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 C1_1 C 0.39603(12) 0.31493(11) 0.16410(10) 0.0749(14) Uani 1 1 d DU . . C2_1 C 0.38340(13) 0.29783(14) 0.19203(11) 0.0785(15) Uani 1 1 d DU . . C3_1 C 0.34739(12) 0.27978(15) 0.19863(12) 0.0860(16) Uani 1 1 d DU . . H3_1 H 0.3394 0.2683 0.2175 0.103 Uiso 1 1 calc R . . C4_1 C 0.32322(13) 0.27869(15) 0.17731(10) 0.0817(14) Uani 1 1 d DU . . C5_1 C 0.33600(12) 0.29601(14) 0.14929(11) 0.0829(15) Uani 1 1 d DU . . H5_1 H 0.3198 0.2951 0.1348 0.100 Uiso 1 1 calc R . . C6_1 C 0.37201(12) 0.31450(13) 0.14229(11) 0.0768(14) Uani 1 1 d DU . . C7_1 C 0.38691(16) 0.33466(15) 0.11140(13) 0.0867(17) Uani 1 1 d DU . . H7A_1 H 0.3968 0.3601 0.1148 0.104 Uiso 1 1 calc R . . H7B_1 H 0.4061 0.3309 0.1044 0.104 Uiso 1 1 calc R . . C8_1 C 0.35877(12) 0.32247(11) 0.08675(11) 0.0755(13) Uani 1 1 d DU . . C9_1 C 0.33385(12) 0.33364(13) 0.08724(12) 0.0798(14) Uani 1 1 d DU . . H9_1 H 0.3356 0.3497 0.1024 0.096 Uiso 1 1 calc R . . C10_1 C 0.30619(12) 0.32164(11) 0.06580(10) 0.0756(13) Uani 1 1 d DU . . C11_1 C 0.30639(12) 0.30056(12) 0.04211(11) 0.0738(12) Uani 1 1 d DU . . H11_1 H 0.2893 0.2937 0.0267 0.089 Uiso 1 1 calc R . . C12_1 C 0.33125(11) 0.28923(11) 0.04047(10) 0.0717(12) Uani 1 1 d DU . . C13_1 C 0.35770(12) 0.30040(12) 0.06324(10) 0.0725(12) Uani 1 1 d DU . . C14_1 C 0.32971(17) 0.26385(14) 0.01451(12) 0.0822(14) Uani 1 1 d DU . . H14A_1 H 0.3538 0.2712 0.0078 0.099 Uiso 1 1 calc R . . H14B_1 H 0.3168 0.2659 -0.0030 0.099 Uiso 1 1 calc R . . C15_1 C 0.37662(18) 0.26117(18) 0.08215(17) 0.0996(19) Uani 1 1 d DU . . H15A_1 H 0.3948 0.2548 0.0793 0.149 Uiso 1 1 calc R . . H15B_1 H 0.3536 0.2407 0.0784 0.149 Uiso 1 1 calc R . . H15C_1 H 0.3776 0.2693 0.1029 0.149 Uiso 1 1 calc R . . C16_1 C 0.27678(16) 0.33132(16) 0.06706(14) 0.0956(15) Uani 1 1 d DU . . C17_1 C 0.23968(17) 0.29633(18) 0.06510(18) 0.1012(18) Uani 1 1 d DU . . H17A_1 H 0.2210 0.3022 0.0659 0.152 Uiso 1 1 calc R . . H17B_1 H 0.2371 0.2810 0.0821 0.152 Uiso 1 1 calc R . . H17C_1 H 0.2381 0.2842 0.0461 0.152 Uiso 1 1 calc R . . C18_1 C 0.2797(2) 0.3548(2) 0.03861(18) 0.125(2) Uani 1 1 d DU . . H18A_1 H 0.2611 0.3607 0.0396 0.187 Uiso 1 1 calc R . . H18B_1 H 0.2772 0.3417 0.0200 0.187 Uiso 1 1 calc R . . H18C_1 H 0.3025 0.3763 0.0387 0.187 Uiso 1 1 calc R . . C19_1 C 0.2779(2) 0.3517(2) 0.09686(17) 0.1157(19) Uani 1 1 d DU . . H19A_1 H 0.2589 0.3571 0.0964 0.174 Uiso 1 1 calc R . . H19B_1 H 0.3005 0.3735 0.0981 0.174 Uiso 1 1 calc R . . H19C_1 H 0.2751 0.3370 0.1145 0.174 Uiso 1 1 calc R . . C20_1 C 0.28311(16) 0.25948(19) 0.18397(15) 0.106(2) Uani 1 1 d DU . . C21_1 C 0.2729(3) 0.2386(3) 0.21457(19) 0.162(4) Uani 1 1 d DU . . H21A_1 H 0.2476 0.2274 0.2176 0.243 Uiso 1 1 calc R . . H21B_1 H 0.2850 0.2548 0.2313 0.243 Uiso 1 1 calc R . . H21C_1 H 0.2798 0.2207 0.2139 0.243 Uiso 1 1 calc R . . C22_1 C 0.2703(3) 0.2876(3) 0.1870(4) 0.181(5) Uani 1 1 d DU . . H22A_1 H 0.2451 0.2755 0.1914 0.272 Uiso 1 1 calc R . . H22B_1 H 0.2748 0.3006 0.1680 0.272 Uiso 1 1 calc R . . H22C_1 H 0.2831 0.3040 0.2034 0.272 Uiso 1 1 calc R . . C23_1 C 0.2627(2) 0.2355(2) 0.15792(19) 0.117(2) Uani 1 1 d DU . . H23A_1 H 0.2376 0.2237 0.1625 0.176 Uiso 1 1 calc R . . H23B_1 H 0.2700 0.2180 0.1551 0.176 Uiso 1 1 calc R . . H23C_1 H 0.2674 0.2494 0.1394 0.176 Uiso 1 1 calc R . . C24_1 C 0.45050(19) 0.36741(18) 0.1667(2) 0.125(3) Uani 1 1 d DU . . H24A_1 H 0.4400 0.3698 0.1857 0.150 Uiso 1 1 calc R . . H24B_1 H 0.4477 0.3819 0.1512 0.150 Uiso 1 1 calc R . . C25_1 C 0.4893(2) 0.3805(2) 0.17168(19) 0.158(3) Uani 1 1 d DU C . O1_1 O 0.38255(10) 0.28910(10) 0.06106(10) 0.0843(11) Uani 1 1 d DU . . O2_1 O 0.43205(10) 0.33081(11) 0.15718(10) 0.0948(13) Uani 1 1 d DU . . O3_1 O 0.5101(3) 0.4123(2) 0.1746(3) 0.257(5) Uani 1 1 d DU . . N1_1 N 0.49761(19) 0.3537(3) 0.1686(2) 0.168(3) Uani 1 1 d DU . . H1_1 H 0.4828 0.3327 0.1619 0.202 Uiso 1 1 calc R C . C26_1 C 0.5346(2) 0.3650(3) 0.1781(2) 0.259(5) Uani 1 1 d DU C . H26_1 H 0.5456 0.3895 0.1859 0.311 Uiso 1 1 calc R . . C27_1 C 0.5539(2) 0.36525(18) 0.1497(3) 0.382(8) Uani 1 1 d DU . . C28_1 C 0.53448(17) 0.34127(19) 0.20379(12) 0.291(5) Uani 1 1 d DU . . H28A_1 H 0.5259 0.3175 0.1955 0.350 Uiso 1 1 calc R C . H28B_1 H 0.5589 0.3503 0.2104 0.350 Uiso 1 1 calc R . . C29_1 C 0.51211(14) 0.33814(16) 0.23192(13) 0.206(3) Uani 1 1 d DU C . C30_1 C 0.51220(18) 0.36784(15) 0.24386(16) 0.197(4) Uani 1 1 d DU . . H30_1 H 0.5261 0.3900 0.2345 0.236 Uiso 1 1 calc R C . C31_1 C 0.49194(18) 0.36512(15) 0.26947(14) 0.192(4) Uani 1 1 d DU C . H31_1 H 0.4915 0.3851 0.2768 0.231 Uiso 1 1 calc R . . C32_1 C 0.47236(15) 0.33259(15) 0.28408(13) 0.138(3) Uani 1 1 d DU . . C33_1 C 0.47129(15) 0.30265(15) 0.27199(14) 0.158(3) Uani 1 1 d DU C . H33_1 H 0.4572 0.2805 0.2813 0.190 Uiso 1 1 calc R . . C34_1 C 0.49115(17) 0.30541(16) 0.24602(16) 0.170(3) Uani 1 1 d DU . . H34_1 H 0.4904 0.2851 0.2380 0.204 Uiso 1 1 calc R C . Br_1 Br 0.44351(7) 0.32816(7) 0.31826(4) 0.2100(9) Uani 1 1 d D C . O4_1 O 0.5775(4) 0.3562(6) 0.1489(7) 0.571(13) Uani 1 1 d DU C . O5_1 O 0.5467(3) 0.3793(5) 0.1270(3) 0.470(14) Uani 1 1 d DU C . C1_2 C 0.32742(12) 0.20454(11) 0.02043(10) 0.0726(13) Uani 1 1 d DU . . C2_2 C 0.31159(12) 0.22529(13) 0.02491(11) 0.0739(13) Uani 1 1 d DU . . C3_2 C 0.27956(12) 0.21050(13) 0.04054(11) 0.0780(14) Uani 1 1 d DU . . H3_2 H 0.2689 0.2243 0.0439 0.094 Uiso 1 1 calc R . . C4_2 C 0.26272(12) 0.17560(13) 0.05139(13) 0.0834(14) Uani 1 1 d DU . . C5_2 C 0.27866(12) 0.15558(13) 0.04603(13) 0.0843(15) Uani 1 1 d DU . . H5_2 H 0.2674 0.1320 0.0529 0.101 Uiso 1 1 calc R . . C6_2 C 0.31100(13) 0.16913(12) 0.03078(13) 0.0787(14) Uani 1 1 d DU . . C7_2 C 0.32883(16) 0.14651(15) 0.02498(15) 0.0900(16) Uani 1 1 d DU . . H7A_2 H 0.3544 0.1615 0.0276 0.108 Uiso 1 1 calc R . . H7B_2 H 0.3244 0.1382 0.0038 0.108 Uiso 1 1 calc R . . C8_2 C 0.31528(12) 0.11424(12) 0.04650(12) 0.0863(15) Uani 1 1 d DU . . C9_2 C 0.28242(15) 0.08383(13) 0.04125(15) 0.0904(17) Uani 1 1 d DU . . H9_2 H 0.2693 0.0830 0.0240 0.108 Uiso 1 1 calc R . . C10_2 C 0.26861(12) 0.05462(12) 0.06102(12) 0.0833(15) Uani 1 1 d DU . . C11_2 C 0.28984(12) 0.05589(13) 0.08538(12) 0.0778(14) Uani 1 1 d DU . . H11_2 H 0.2816 0.0362 0.0984 0.093 Uiso 1 1 calc R . . C12_2 C 0.32334(12) 0.08591(11) 0.09112(12) 0.0786(14) Uani 1 1 d DU . . C13_2 C 0.33507(12) 0.11539(12) 0.07198(12) 0.0747(12) Uani 1 1 d DU . . C14_2 C 0.34557(15) 0.08704(15) 0.11851(14) 0.0835(15) Uani 1 1 d DU . . H14A_2 H 0.3705 0.0988 0.1125 0.100 Uiso 1 1 calc R . . H14B_2 H 0.3385 0.0628 0.1246 0.100 Uiso 1 1 calc R . . C15_2 C 0.3669(2) 0.17432(16) 0.0924(2) 0.114(3) Uani 1 1 d DU . . H15A_2 H 0.3907 0.1940 0.0954 0.170 Uiso 1 1 calc R . . H15B_2 H 0.3551 0.1665 0.1119 0.170 Uiso 1 1 calc R . . H15C_2 H 0.3538 0.1818 0.0795 0.170 Uiso 1 1 calc R . . C16_2 C 0.23101(15) 0.02302(15) 0.05778(17) 0.1010(19) Uani 1 1 d DU . . C17_2 C 0.2316(2) -0.01257(18) 0.0605(3) 0.126(3) Uani 1 1 d DU . . H17A_2 H 0.2422 -0.0131 0.0798 0.188 Uiso 1 1 calc R . . H17B_2 H 0.2454 -0.0142 0.0439 0.188 Uiso 1 1 calc R . . H17C_2 H 0.2076 -0.0324 0.0595 0.188 Uiso 1 1 calc R . . C18_2 C 0.2156(3) 0.0227(3) 0.0263(3) 0.218(5) Uani 1 1 d DU . . H18A_2 H 0.1921 0.0021 0.0246 0.327 Uiso 1 1 calc R . . H18B_2 H 0.2307 0.0218 0.0106 0.327 Uiso 1 1 calc R . . H18C_2 H 0.2141 0.0440 0.0238 0.327 Uiso 1 1 calc R . . C19_2 C 0.2072(3) 0.0235(3) 0.0834(4) 0.225(5) Uani 1 1 d DU . . H19A_2 H 0.2173 0.0232 0.1030 0.337 Uiso 1 1 calc R . . H19B_2 H 0.1838 0.0028 0.0816 0.337 Uiso 1 1 calc R . . H19C_2 H 0.2055 0.0447 0.0817 0.337 Uiso 1 1 calc R . . C20_2 C 0.22652(15) 0.15951(18) 0.06823(15) 0.1009(18) Uani 1 1 d DU . . C21_2 C 0.1986(3) 0.1301(3) 0.0473(3) 0.152(4) Uani 1 1 d DU . . H21A_2 H 0.1971 0.1405 0.0282 0.228 Uiso 1 1 calc R . . H21B_2 H 0.1757 0.1190 0.0574 0.228 Uiso 1 1 calc R . . H21C_2 H 0.2054 0.1125 0.0434 0.228 Uiso 1 1 calc R . . C22_2 C 0.21593(19) 0.1870(2) 0.0763(2) 0.115(2) Uani 1 1 d DU . . H22A_2 H 0.2142 0.1982 0.0578 0.173 Uiso 1 1 calc R . . H22B_2 H 0.2336 0.2047 0.0897 0.173 Uiso 1 1 calc R . . H22C_2 H 0.1932 0.1755 0.0866 0.173 Uiso 1 1 calc R . . C23_2 C 0.2284(2) 0.1426(2) 0.09775(18) 0.120(2) Uani 1 1 d DU . . H23A_2 H 0.2058 0.1324 0.1081 0.180 Uiso 1 1 calc R . . H23B_2 H 0.2467 0.1604 0.1107 0.180 Uiso 1 1 calc R . . H23C_2 H 0.2340 0.1242 0.0934 0.180 Uiso 1 1 calc R . . O1_2 O 0.36866(10) 0.14466(10) 0.07743(11) 0.0895(12) Uani 1 1 d DU . . O2_2 O 0.36118(10) 0.21965(11) 0.00668(10) 0.0893(11) Uani 1 1 d DU . . C24_2 C 0.3601(2) 0.21423(19) -0.02605(16) 0.114(2) Uani 1 1 d DU . . H24A_2 H 0.3400 0.2153 -0.0346 0.137 Uiso 1 1 calc R . . H24B_2 H 0.3566 0.1906 -0.0301 0.137 Uiso 1 1 calc R . . C25_2 C 0.3930(2) 0.2409(2) -0.04148(19) 0.142(3) Uani 1 1 d DU D . O3_2 O 0.3986(2) 0.2384(2) -0.06892(17) 0.190(3) Uani 1 1 d DU . . N1_2 N 0.4168(2) 0.2658(2) -0.0227(2) 0.153(3) Uani 1 1 d DU . . H1_2 H 0.4131 0.2652 -0.0032 0.184 Uiso 1 1 calc R D . C26_2 C 0.4497(2) 0.2943(2) -0.0369(3) 0.222(5) Uani 1 1 d DU D . H26_2 H 0.4477 0.2886 -0.0589 0.266 Uiso 1 1 calc R . . C27_2 C 0.4821(3) 0.2932(3) -0.0258(3) 0.235(6) Uani 1 1 d DU . . C28_2 C 0.45103(14) 0.3300(2) -0.0346(3) 0.277(8) Uani 1 1 d DU . . H28A_2 H 0.4673 0.3454 -0.0505 0.332 Uiso 1 1 calc R D . H28B_2 H 0.4617 0.3405 -0.0149 0.332 Uiso 1 1 calc R . . C29_2 C 0.41655(13) 0.33132(16) -0.03754(16) 0.202(4) Uani 1 1 d DU D . C30_2 C 0.40777(15) 0.3485(2) -0.01531(18) 0.189(4) Uani 1 1 d DU . . H30_2 H 0.4231 0.3595 0.0012 0.227 Uiso 1 1 calc R D . C31_2 C 0.37634(13) 0.34941(16) -0.01748(14) 0.138(3) Uani 1 1 d DU D . H31_2 H 0.3703 0.3606 -0.0022 0.166 Uiso 1 1 calc R . . C32_2 C 0.35392(12) 0.33365(15) -0.04240(14) 0.131(2) Uani 1 1 d DU . . C33_2 C 0.36241(13) 0.31641(15) -0.06474(14) 0.152(3) Uani 1 1 d DU D . H33_2 H 0.3471 0.3054 -0.0813 0.182 Uiso 1 1 calc R . . C34_2 C 0.39399(15) 0.31565(19) -0.06227(16) 0.180(3) Uani 1 1 d DU . . H34_2 H 0.4000 0.3044 -0.0775 0.216 Uiso 1 1 calc R D . Br_2 Br 0.31170(5) 0.33575(4) -0.04459(5) 0.1644(5) Uani 1 1 d D D . O4_2 O 0.48098(19) 0.2770(3) -0.0016(3) 0.446(12) Uani 1 1 d DU D . O5_2 O 0.51121(12) 0.3057(3) -0.0388(2) 0.453(13) Uani 1 1 d DU D . C1_3 C 0.76261(8) 0.63088(10) 0.16351(11) 0.0846(16) Uani 1 1 d DU . . C2_3 C 0.76558(12) 0.65859(12) 0.14634(13) 0.0802(15) Uani 1 1 d DU . . C3_3 C 0.79144(12) 0.69286(14) 0.15508(12) 0.0820(15) Uani 1 1 d DU . . H3_3 H 0.7942 0.7123 0.1437 0.098 Uiso 1 1 calc R . . C4_3 C 0.81324(13) 0.69858(14) 0.18057(13) 0.0860(15) Uani 1 1 d DU . . C5_3 C 0.80858(14) 0.66867(14) 0.19636(13) 0.0925(18) Uani 1 1 d DU . . H5_3 H 0.8234 0.6719 0.2130 0.111 Uiso 1 1 calc R . . C6_3 C 0.78325(13) 0.63466(14) 0.18862(12) 0.0888(16) Uani 1 1 d DU . . C7_3 C 0.77759(17) 0.60141(18) 0.20553(16) 0.112(2) Uani 1 1 d DU . . H7A_3 H 0.7717 0.5824 0.1907 0.134 Uiso 1 1 calc R . . H7B_3 H 0.7576 0.5935 0.2196 0.134 Uiso 1 1 calc R . . C8_3 C 0.81117(13) 0.60840(14) 0.22385(11) 0.0944(17) Uani 1 1 d DU . . C9_3 C 0.81993(14) 0.62704(17) 0.25175(12) 0.0946(17) Uani 1 1 d DU . . H9_3 H 0.8044 0.6341 0.2597 0.114 Uiso 1 1 calc R . . C10_3 C 0.85052(12) 0.63538(13) 0.26786(11) 0.0819(14) Uani 1 1 d DU . . C11_3 C 0.87075(14) 0.62174(15) 0.25595(11) 0.0851(14) Uani 1 1 d DU . . H11_3 H 0.8909 0.6256 0.2669 0.102 Uiso 1 1 calc R . . C12_3 C 0.86296(14) 0.60254(13) 0.22858(11) 0.0890(15) Uani 1 1 d DU . . C13_3 C 0.83263(14) 0.59607(15) 0.21227(12) 0.0908(16) Uani 1 1 d DU . . C14_3 C 0.88792(17) 0.58958(16) 0.21668(14) 0.0910(16) Uani 1 1 d DU . . H14A_3 H 0.8739 0.5661 0.2075 0.109 Uiso 1 1 calc R . . H14B_3 H 0.9014 0.5877 0.2337 0.109 Uiso 1 1 calc R . . C15_3 C 0.8347(2) 0.5992(2) 0.15832(14) 0.108(2) Uani 1 1 d DU . . H15A_3 H 0.8291 0.5848 0.1401 0.161 Uiso 1 1 calc R . . H15B_3 H 0.8598 0.6164 0.1586 0.161 Uiso 1 1 calc R . . H15C_3 H 0.8212 0.6114 0.1584 0.161 Uiso 1 1 calc R . . C16_3 C 0.86229(17) 0.65829(18) 0.29739(12) 0.1001(16) Uani 1 1 d DU . . C17_3 C 0.8628(2) 0.6357(2) 0.32402(14) 0.120(2) Uani 1 1 d DU . . H17A_3 H 0.8699 0.6498 0.3425 0.180 Uiso 1 1 calc R . . H17B_3 H 0.8794 0.6277 0.3196 0.180 Uiso 1 1 calc R . . H17C_3 H 0.8394 0.6154 0.3268 0.180 Uiso 1 1 calc R . . C18_3 C 0.8377(2) 0.6734(3) 0.30547(18) 0.138(2) Uani 1 1 d DU . . H18A_3 H 0.8375 0.6878 0.2887 0.207 Uiso 1 1 calc R . . H18B_3 H 0.8463 0.6877 0.3238 0.207 Uiso 1 1 calc R . . H18C_3 H 0.8139 0.6540 0.3090 0.207 Uiso 1 1 calc R . . C19_3 C 0.8994(2) 0.6900(2) 0.29241(19) 0.119(2) Uani 1 1 d DU . . H19A_3 H 0.8989 0.7043 0.2757 0.179 Uiso 1 1 calc R . . H19B_3 H 0.9157 0.6816 0.2875 0.179 Uiso 1 1 calc R . . H19C_3 H 0.9073 0.7041 0.3108 0.179 Uiso 1 1 calc R . . C20_3 C 0.8422(2) 0.7353(2) 0.19027(16) 0.124(2) Uani 1 1 d DU . . C21_3 C 0.8784(2) 0.7369(4) 0.1923(6) 0.326(9) Uani 1 1 d DU . . H21A_3 H 0.8965 0.7605 0.1984 0.489 Uiso 1 1 calc R . . H21B_3 H 0.8844 0.7314 0.1725 0.489 Uiso 1 1 calc R . . H21C_3 H 0.8771 0.7199 0.2072 0.489 Uiso 1 1 calc R . . C22_3 C 0.8461(3) 0.7635(2) 0.1672(2) 0.156(4) Uani 1 1 d DU . . H22A_3 H 0.8643 0.7867 0.1741 0.233 Uiso 1 1 calc R . . H22B_3 H 0.8238 0.7633 0.1655 0.233 Uiso 1 1 calc R . . H22C_3 H 0.8527 0.7585 0.1475 0.233 Uiso 1 1 calc R . . C23_3 C 0.8324(6) 0.7419(4) 0.2215(3) 0.342(9) Uani 1 1 d DU . . H23A_3 H 0.8501 0.7653 0.2283 0.513 Uiso 1 1 calc R . . H23B_3 H 0.8315 0.7244 0.2356 0.513 Uiso 1 1 calc R . . H23C_3 H 0.8095 0.7404 0.2206 0.513 Uiso 1 1 calc R . . O1_3 O 0.82563(15) 0.57669(13) 0.18512(10) 0.1117(16) Uani 1 1 d DU . . O2_3 O 0.73551(8) 0.59621(13) 0.15412(12) 0.129(2) Uani 1 1 d DU . . C24_3 C 0.70327(8) 0.57906(15) 0.16859(9) 0.213(5) Uani 1 1 d DU . . H24A_3 H 0.6971 0.5965 0.1758 0.255 Uiso 1 1 calc R . . H24B_3 H 0.7050 0.5665 0.1864 0.255 Uiso 1 1 calc R . . C25_3 C 0.6744(2) 0.5530(2) 0.1476(3) 0.248(4) Uani 1 1 d DU C . O3_3 O 0.64354(8) 0.5374(2) 0.15592(15) 0.372(7) Uani 1 1 d DU . . N1_3 N 0.68624(10) 0.54716(10) 0.12026(8) 0.306(4) Uani 1 1 d DU . . H1_3 H 0.7083 0.5557 0.1152 0.367 Uiso 1 1 calc R C . C26_3 C 0.65562(11) 0.52412(8) 0.10087(9) 0.407(7) Uani 1 1 d DU C . H26_3 H 0.6341 0.5189 0.1125 0.489 Uiso 1 1 calc R . . C27_3 C 0.65495(13) 0.48916(8) 0.09684(15) 0.497(11) Uani 1 1 d DU . . C28_3 C 0.65402(17) 0.54117(11) 0.07042(10) 0.370(6) Uani 1 1 d DU . . H28A_3 H 0.6734 0.5440 0.0573 0.443 Uiso 1 1 calc R C . H28B_3 H 0.6317 0.5252 0.0601 0.443 Uiso 1 1 calc R . . C29_3 C 0.65669(16) 0.57742(13) 0.07459(15) 0.215(4) Uani 1 1 d DU C . C30_3 C 0.68061(17) 0.60620(14) 0.05691(17) 0.201(4) Uani 1 1 d DU . . H30_3 H 0.6965 0.6038 0.0440 0.241 Uiso 1 1 calc R C . C31_3 C 0.68117(15) 0.63835(14) 0.05818(15) 0.183(4) Uani 1 1 d DU C . H31_3 H 0.6963 0.6570 0.0452 0.219 Uiso 1 1 calc R . . C32_3 C 0.65927(17) 0.64285(13) 0.07870(16) 0.173(3) Uani 1 1 d DU . . C33_3 C 0.63608(16) 0.61458(14) 0.09740(16) 0.171(3) Uani 1 1 d DU C . H33_3 H 0.6205 0.6170 0.1106 0.205 Uiso 1 1 calc R . . C34_3 C 0.63657(17) 0.58291(15) 0.09605(17) 0.184(4) Uani 1 1 d DU . . H34_3 H 0.6229 0.5648 0.1100 0.221 Uiso 1 1 calc R C . Br_3 Br 0.66015(7) 0.68634(6) 0.08105(8) 0.3049(14) Uani 1 1 d D C . O4_3 O 0.65946(19) 0.4772(4) 0.0719(4) 0.626(17) Uani 1 1 d DU C . O5_3 O 0.6494(4) 0.4702(4) 0.1220(3) 0.655(16) Uani 1 1 d DU C . C1_4 C 0.42087(11) 0.06785(12) -0.13123(10) 0.0779(14) Uani 1 1 d DU . . C2_4 C 0.39267(13) 0.04332(12) -0.11336(14) 0.0829(15) Uani 1 1 d DU . . C3_4 C 0.37525(14) 0.00775(13) -0.12141(13) 0.0892(17) Uani 1 1 d DU . . H3_4 H 0.3563 -0.0086 -0.1094 0.107 Uiso 1 1 calc R . . C4_4 C 0.38521(14) -0.00436(14) -0.14687(12) 0.0875(16) Uani 1 1 d DU . . C5_4 C 0.41355(14) 0.02066(13) -0.16421(11) 0.0860(16) Uani 1 1 d DU . . H5_4 H 0.4209 0.0130 -0.1813 0.103 Uiso 1 1 calc R . . C6_4 C 0.43120(14) 0.05623(13) -0.15704(11) 0.0804(14) Uani 1 1 d DU . . C7_4 C 0.46313(16) 0.08429(17) -0.17583(16) 0.1061(18) Uani 1 1 d DU . . H7A_4 H 0.4790 0.1037 -0.1624 0.127 Uiso 1 1 calc R . . H7B_4 H 0.4546 0.0940 -0.1917 0.127 Uiso 1 1 calc R . . C8_4 C 0.48412(13) 0.06795(13) -0.19112(11) 0.0955(15) Uani 1 1 d DU . . C9_4 C 0.47396(15) 0.05167(16) -0.21980(12) 0.0987(15) Uani 1 1 d DU . . H9_4 H 0.4555 0.0524 -0.2302 0.118 Uiso 1 1 calc R . . C10_4 C 0.49004(13) 0.03429(14) -0.23365(11) 0.0936(15) Uani 1 1 d DU . . C11_4 C 0.51986(14) 0.03760(18) -0.21897(11) 0.1009(16) Uani 1 1 d DU . . H11_4 H 0.5327 0.0282 -0.2285 0.121 Uiso 1 1 calc R . . C12_4 C 0.53173(14) 0.05441(14) -0.19036(11) 0.0985(17) Uani 1 1 d DU . . C13_4 C 0.51285(15) 0.06870(17) -0.17614(12) 0.0997(16) Uani 1 1 d DU . . C14_4 C 0.56426(17) 0.05705(19) -0.17480(16) 0.0973(18) Uani 1 1 d DU . . H14A_4 H 0.5758 0.0787 -0.1625 0.117 Uiso 1 1 calc R . . H14B_4 H 0.5811 0.0588 -0.1904 0.117 Uiso 1 1 calc R . . C15_4 C 0.50582(19) 0.0615(2) -0.12141(13) 0.100(2) Uani 1 1 d DU . . H15A_4 H 0.5143 0.0743 -0.1024 0.150 Uiso 1 1 calc R . . H15B_4 H 0.5106 0.0421 -0.1218 0.150 Uiso 1 1 calc R . . H15C_4 H 0.4806 0.0523 -0.1232 0.150 Uiso 1 1 calc R . . C16_4 C 0.47465(17) 0.01226(19) -0.26381(14) 0.1091(18) Uani 1 1 d DU . . C17_4 C 0.4944(2) -0.0067(2) -0.27337(19) 0.112(2) Uani 1 1 d DU . . H17A_4 H 0.4943 -0.0214 -0.2567 0.168 Uiso 1 1 calc R . . H17B_4 H 0.5187 0.0106 -0.2784 0.168 Uiso 1 1 calc R . . H17C_4 H 0.4830 -0.0214 -0.2910 0.168 Uiso 1 1 calc R . . C18_4 C 0.4740(3) 0.0364(2) -0.28938(17) 0.130(3) Uani 1 1 d DU . . H18A_4 H 0.4616 0.0483 -0.2822 0.195 Uiso 1 1 calc R . . H18B_4 H 0.4618 0.0222 -0.3071 0.195 Uiso 1 1 calc R . . H18C_4 H 0.4980 0.0539 -0.2949 0.195 Uiso 1 1 calc R . . C19_4 C 0.4342(2) -0.0173(3) -0.2594(2) 0.124(3) Uani 1 1 d DU . . H19A_4 H 0.4207 -0.0062 -0.2531 0.187 Uiso 1 1 calc R . . H19B_4 H 0.4324 -0.0340 -0.2439 0.187 Uiso 1 1 calc R . . H19C_4 H 0.4249 -0.0297 -0.2785 0.187 Uiso 1 1 calc R . . C20_4 C 0.36515(19) -0.04412(18) -0.15558(16) 0.108(2) Uani 1 1 d DU . . C21_4 C 0.3271(2) -0.0525(3) -0.1620(5) 0.213(6) Uani 1 1 d DU . . H21A_4 H 0.3271 -0.0382 -0.1790 0.319 Uiso 1 1 calc R . . H21B_4 H 0.3176 -0.0472 -0.1440 0.319 Uiso 1 1 calc R . . H21C_4 H 0.3125 -0.0774 -0.1671 0.319 Uiso 1 1 calc R . . C22_4 C 0.3795(4) -0.0527(3) -0.1854(2) 0.174(4) Uani 1 1 d DU . . H22A_4 H 0.3792 -0.0382 -0.2021 0.260 Uiso 1 1 calc R . . H22B_4 H 0.3646 -0.0775 -0.1906 0.260 Uiso 1 1 calc R . . H22C_4 H 0.4035 -0.0477 -0.1820 0.260 Uiso 1 1 calc R . . C23_4 C 0.3668(4) -0.0663(3) -0.1296(2) 0.181(4) Uani 1 1 d DU . . H23A_4 H 0.3541 -0.0911 -0.1354 0.271 Uiso 1 1 calc R . . H23B_4 H 0.3560 -0.0629 -0.1116 0.271 Uiso 1 1 calc R . . H23C_4 H 0.3913 -0.0591 -0.1254 0.271 Uiso 1 1 calc R . . O1_4 O 0.52416(18) 0.08561(15) -0.14720(12) 0.127(2) Uani 1 1 d DU . . O2_4 O 0.43810(12) 0.10356(11) -0.12282(11) 0.1001(13) Uani 1 1 d DU . . C24_4 C 0.4269(2) 0.12523(17) -0.1359(2) 0.129(2) Uani 1 1 d DU . . H24A_4 H 0.4012 0.1114 -0.1387 0.155 Uiso 1 1 calc R . . H24B_4 H 0.4377 0.1326 -0.1561 0.155 Uiso 1 1 calc R . . C25_4 C 0.4357(2) 0.15799(18) -0.1175(2) 0.156(3) Uani 1 1 d DU D . O3_4 O 0.4328(3) 0.1817(2) -0.1297(3) 0.237(4) Uani 1 1 d DU . . N1_4 N 0.4497(3) 0.1587(2) -0.0889(2) 0.198(4) Uani 1 1 d DU . . H1_4 H 0.4568 0.1443 -0.0827 0.238 Uiso 1 1 calc R D . C26_4 C 0.4506(3) 0.1877(3) -0.0706(3) 0.261(5) Uani 1 1 d DU D . H26_4 H 0.4396 0.1987 -0.0828 0.314 Uiso 1 1 calc R . . C27_4 C 0.4888(4) 0.2159(3) -0.0640(4) 0.347(10) Uani 1 1 d DU . . C28_4 C 0.42971(18) 0.1738(2) -0.0414(2) 0.259(6) Uani 1 1 d DU . . H28A_4 H 0.4292 0.1935 -0.0313 0.311 Uiso 1 1 calc R D . H28B_4 H 0.4427 0.1662 -0.0281 0.311 Uiso 1 1 calc R . . C29_4 C 0.39153(14) 0.14316(15) -0.04368(15) 0.192(3) Uani 1 1 d DU D . C30_4 C 0.37980(17) 0.11345(16) -0.02487(18) 0.231(4) Uani 1 1 d DU . . H30_4 H 0.3956 0.1123 -0.0110 0.277 Uiso 1 1 calc R D . C31_4 C 0.34521(14) 0.08566(16) -0.02645(17) 0.224(4) Uani 1 1 d DU D . H31_4 H 0.3377 0.0659 -0.0136 0.269 Uiso 1 1 calc R . . C32_4 C 0.32159(15) 0.08709(16) -0.04720(19) 0.197(4) Uani 1 1 d DU . . C33_4 C 0.33288(16) 0.11674(16) -0.06584(18) 0.179(4) Uani 1 1 d DU D . H33_4 H 0.3169 0.1182 -0.0793 0.215 Uiso 1 1 calc R . . C34_4 C 0.36790(16) 0.14423(17) -0.06446(17) 0.167(3) Uani 1 1 d DU . . H34_4 H 0.3756 0.1637 -0.0777 0.200 Uiso 1 1 calc R D . Br_4 Br 0.27444(7) 0.04898(7) -0.04925(11) 0.3026(18) Uani 1 1 d D D . O4_4 O 0.5105(4) 0.2061(6) -0.0564(9) 0.480(18) Uani 1 1 d DU D . O5_4 O 0.49659(16) 0.2484(3) -0.0652(9) 0.57(3) Uani 1 1 d DU D . C1_5 C 0.45590(12) 0.42686(13) -0.12574(11) 0.0837(15) Uani 1 1 d DU . . C2_5 C 0.46952(14) 0.44509(14) -0.15369(12) 0.0831(15) Uani 1 1 d DU . . C3_5 C 0.46210(14) 0.47166(15) -0.16131(14) 0.0956(17) Uani 1 1 d DU . . H3_5 H 0.4709 0.4839 -0.1798 0.115 Uiso 1 1 calc R . . C4_5 C 0.44215(14) 0.48089(14) -0.14254(12) 0.0857(15) Uani 1 1 d DU . . C5_5 C 0.42937(13) 0.46233(12) -0.11496(12) 0.0804(15) Uani 1 1 d DU . . H5_5 H 0.4163 0.4684 -0.1017 0.096 Uiso 1 1 calc R . . C6_5 C 0.43578(13) 0.43498(13) -0.10685(12) 0.0804(14) Uani 1 1 d DU . . C7_5 C 0.42140(17) 0.41488(15) -0.07630(14) 0.0944(16) Uani 1 1 d DU . . H7A_5 H 0.3977 0.3947 -0.0799 0.113 Uiso 1 1 calc R . . H7B_5 H 0.4366 0.4054 -0.0700 0.113 Uiso 1 1 calc R . . C8_5 C 0.41916(11) 0.43656(12) -0.04991(12) 0.0831(14) Uani 1 1 d DU . . C9_5 C 0.38976(12) 0.44058(13) -0.04546(13) 0.0821(14) Uani 1 1 d DU . . H9_5 H 0.3707 0.4289 -0.0590 0.099 Uiso 1 1 calc R . . C10_5 C 0.38678(12) 0.46085(12) -0.02209(12) 0.0828(15) Uani 1 1 d DU . . C11_5 C 0.41497(12) 0.47530(15) -0.00144(15) 0.0881(16) Uani 1 1 d DU . . H11_5 H 0.4134 0.4876 0.0155 0.106 Uiso 1 1 calc R . . C12_5 C 0.44527(12) 0.47255(13) -0.00464(12) 0.0903(16) Uani 1 1 d DU . . C13_5 C 0.44698(12) 0.45314(15) -0.02912(12) 0.0874(15) Uani 1 1 d DU . . C14_5 C 0.47603(18) 0.4910(2) 0.01720(18) 0.116(3) Uani 1 1 d DU . . H14A_5 H 0.4883 0.4774 0.0190 0.139 Uiso 1 1 calc R . . H14B_5 H 0.4672 0.4923 0.0374 0.139 Uiso 1 1 calc R . . C15_5 C 0.50397(16) 0.4751(2) -0.05106(18) 0.103(2) Uani 1 1 d DU . . H15A_5 H 0.5231 0.4699 -0.0523 0.154 Uiso 1 1 calc R . . H15B_5 H 0.5128 0.4986 -0.0428 0.154 Uiso 1 1 calc R . . H15C_5 H 0.4944 0.4738 -0.0713 0.154 Uiso 1 1 calc R . . C16_5 C 0.35416(15) 0.46604(17) -0.02017(19) 0.109(2) Uani 1 1 d DU . . C17_5 C 0.3197(2) 0.4313(2) -0.0171(4) 0.183(5) Uani 1 1 d DU . . H17A_5 H 0.3183 0.4152 -0.0330 0.274 Uiso 1 1 calc R . . H17B_5 H 0.3000 0.4355 -0.0190 0.274 Uiso 1 1 calc R . . H17C_5 H 0.3188 0.4210 0.0027 0.274 Uiso 1 1 calc R . . C18_5 C 0.3547(3) 0.4844(4) -0.0510(3) 0.267(4) Uani 1 1 d DU . . H18A_5 H 0.3769 0.5064 -0.0529 0.401 Uiso 1 1 calc R . . H18B_5 H 0.3353 0.4893 -0.0512 0.401 Uiso 1 1 calc R . . H18C_5 H 0.3521 0.4689 -0.0678 0.401 Uiso 1 1 calc R . . C19_5 C 0.3575(3) 0.4918(4) 0.0053(4) 0.274(5) Uani 1 1 d DU . . H19A_5 H 0.3794 0.5141 0.0027 0.411 Uiso 1 1 calc R . . H19B_5 H 0.3576 0.4818 0.0250 0.411 Uiso 1 1 calc R . . H19C_5 H 0.3376 0.4959 0.0043 0.411 Uiso 1 1 calc R . . C20_5 C 0.43345(17) 0.50908(15) -0.15376(15) 0.0994(18) Uani 1 1 d DU . . C21_5 C 0.4678(3) 0.5454(2) -0.1597(3) 0.152(4) Uani 1 1 d DU . . H21A_5 H 0.4829 0.5422 -0.1739 0.228 Uiso 1 1 calc R . . H21B_5 H 0.4803 0.5547 -0.1406 0.228 Uiso 1 1 calc R . . H21C_5 H 0.4614 0.5620 -0.1682 0.228 Uiso 1 1 calc R . . C22_5 C 0.4119(3) 0.4961(3) -0.1845(2) 0.142(3) Uani 1 1 d DU . . H22A_5 H 0.4258 0.4921 -0.1996 0.213 Uiso 1 1 calc R . . H22B_5 H 0.4068 0.5139 -0.1919 0.213 Uiso 1 1 calc R . . H22C_5 H 0.3900 0.4742 -0.1809 0.213 Uiso 1 1 calc R . . C23_5 C 0.4101(2) 0.5157(2) -0.1311(2) 0.114(2) Uani 1 1 d DU . . H23A_5 H 0.4061 0.5341 -0.1390 0.172 Uiso 1 1 calc R . . H23B_5 H 0.4220 0.5229 -0.1115 0.172 Uiso 1 1 calc R . . H23C_5 H 0.3876 0.4941 -0.1286 0.172 Uiso 1 1 calc R . . O1_5 O 0.47624(10) 0.44928(14) -0.03124(13) 0.1157(15) Uani 1 1 d DU . . O2_5 O 0.46338(13) 0.40022(13) -0.11865(11) 0.1070(13) Uani 1 1 d DU . . C24_5 C 0.4388(2) 0.3669(2) -0.1302(3) 0.148(3) Uani 1 1 d DU . . H24A_5 H 0.4297 0.3699 -0.1496 0.178 Uiso 1 1 calc R . . H24B_5 H 0.4189 0.3554 -0.1159 0.178 Uiso 1 1 calc R . . C25_5 C 0.4547(3) 0.3427(3) -0.1350(2) 0.233(5) Uani 1 1 d DU D . O3_5 O 0.4332(4) 0.3123(2) -0.1419(4) 0.320(6) Uani 1 1 d DU . . N1_5 N 0.4898(2) 0.3583(3) -0.1293(4) 0.264(5) Uani 1 1 d DU . . H1_5 H 0.5012 0.3795 -0.1216 0.316 Uiso 1 1 calc R D . C26_5 C 0.5088(3) 0.3385(3) -0.1362(3) 0.353(4) Uani 1 1 d DU D . H26_5 H 0.4918 0.3159 -0.1461 0.423 Uiso 1 1 calc R . . C27_5 C 0.5159(3) 0.3304(4) -0.1037(3) 0.458(6) Uani 1 1 d DU . . C28_5 C 0.5418(2) 0.3574(3) -0.15656(17) 0.389(4) Uani 1 1 d DU . . H28A_5 H 0.5605 0.3776 -0.1456 0.467 Uiso 1 1 calc R D . H28B_5 H 0.5504 0.3411 -0.1614 0.467 Uiso 1 1 calc R . . C29_5 C 0.53301(16) 0.37006(16) -0.18622(13) 0.258(3) Uani 1 1 d DU D . C30_5 C 0.55430(17) 0.40470(16) -0.19624(16) 0.177(3) Uani 1 1 d DU . . H30_5 H 0.5737 0.4205 -0.1844 0.212 Uiso 1 1 calc R D . C31_5 C 0.54724(16) 0.41625(17) -0.22359(14) 0.174(4) Uani 1 1 d DU D . H31_5 H 0.5626 0.4393 -0.2306 0.209 Uiso 1 1 calc R . . C32_5 C 0.51718(16) 0.39344(16) -0.24050(13) 0.256(3) Uani 1 1 d DU . . C33_5 C 0.49510(15) 0.35908(15) -0.23025(14) 0.340(3) Uani 1 1 d DU D . H33_5 H 0.4751 0.3435 -0.2417 0.408 Uiso 1 1 calc R . . C34_5 C 0.5027(2) 0.34763(18) -0.20290(17) 0.375(5) Uani 1 1 d DU . . H34_5 H 0.4873 0.3247 -0.1957 0.450 Uiso 1 1 calc R D . Br_5 Br 0.50605(5) 0.40905(8) -0.27681(6) 0.4002(10) Uani 1 1 d D D . O4_5 O 0.4934(4) 0.3314(6) -0.0852(3) 0.644(17) Uani 1 1 d DU D . O5_5 O 0.54195(19) 0.3248(3) -0.1008(4) 0.547(16) Uani 1 1 d DU D . C1_6 C 0.53830(12) 0.54571(14) 0.01381(11) 0.0904(17) Uani 1 1 d DU . . C2_6 C 0.50263(13) 0.52935(16) 0.00559(13) 0.0909(17) Uani 1 1 d DU . . C3_6 C 0.49183(14) 0.54797(13) -0.01283(13) 0.0864(16) Uani 1 1 d DU . . H3_6 H 0.4678 0.5371 -0.0184 0.104 Uiso 1 1 calc R . . C4_6 C 0.51475(12) 0.58225(13) -0.02369(14) 0.0848(15) Uani 1 1 d DU . . C5_6 C 0.55045(12) 0.59725(14) -0.01522(12) 0.0832(15) Uani 1 1 d DU . . H5_6 H 0.5668 0.6198 -0.0226 0.100 Uiso 1 1 calc R . . C6_6 C 0.56234(13) 0.57977(14) 0.00364(13) 0.0870(15) Uani 1 1 d DU . . C7_6 C 0.60238(16) 0.5978(2) 0.01242(17) 0.114(2) Uani 1 1 d DU . . H7A_6 H 0.6064 0.6115 0.0311 0.137 Uiso 1 1 calc R . . H7B_6 H 0.6084 0.5794 0.0167 0.137 Uiso 1 1 calc R . . C8_6 C 0.62680(12) 0.62206(13) -0.01252(13) 0.0895(15) Uani 1 1 d DU . . C9_6 C 0.63663(15) 0.65813(13) -0.01312(15) 0.0969(18) Uani 1 1 d DU . . H9_6 H 0.6284 0.6667 0.0027 0.116 Uiso 1 1 calc R . . C10_6 C 0.65769(11) 0.68197(13) -0.03559(11) 0.0841(15) Uani 1 1 d DU . . C11_6 C 0.67058(13) 0.66899(13) -0.05838(14) 0.0892(15) Uani 1 1 d DU . . H11_6 H 0.6854 0.6844 -0.0736 0.107 Uiso 1 1 calc R . . C12_6 C 0.66157(12) 0.63302(13) -0.05886(12) 0.0895(15) Uani 1 1 d DU . . C13_6 C 0.64001(14) 0.61026(14) -0.03622(13) 0.0974(16) Uani 1 1 d DU . . C14_6 C 0.67503(16) 0.61861(18) -0.08462(15) 0.1004(17) Uani 1 1 d DU . . H14A_6 H 0.6763 0.5982 -0.0770 0.120 Uiso 1 1 calc R . . H14B_6 H 0.6990 0.6369 -0.0904 0.120 Uiso 1 1 calc R . . C15_6 C 0.59904(19) 0.55083(17) -0.05353(17) 0.100(2) Uani 1 1 d DU . . H15A_6 H 0.5954 0.5270 -0.0529 0.150 Uiso 1 1 calc R . . H15B_6 H 0.6013 0.5586 -0.0745 0.150 Uiso 1 1 calc R . . H15C_6 H 0.5790 0.5510 -0.0442 0.150 Uiso 1 1 calc R . . C16_6 C 0.66592(14) 0.72111(15) -0.03554(16) 0.0956(18) Uani 1 1 d DU . . C17_6 C 0.6848(3) 0.7408(2) -0.0638(2) 0.127(2) Uani 1 1 d DU . . H17A_6 H 0.6894 0.7649 -0.0627 0.190 Uiso 1 1 calc R . . H17B_6 H 0.6701 0.7292 -0.0815 0.190 Uiso 1 1 calc R . . H17C_6 H 0.7070 0.7409 -0.0657 0.190 Uiso 1 1 calc R . . C18_6 C 0.6889(2) 0.73925(19) -0.00685(19) 0.119(2) Uani 1 1 d DU . . H18A_6 H 0.6758 0.7271 0.0113 0.178 Uiso 1 1 calc R . . H18B_6 H 0.6946 0.7637 -0.0061 0.178 Uiso 1 1 calc R . . H18C_6 H 0.7106 0.7382 -0.0079 0.178 Uiso 1 1 calc R . . C19_6 C 0.63038(17) 0.7221(2) -0.0338(3) 0.123(3) Uani 1 1 d DU . . H19A_6 H 0.6171 0.7091 -0.0159 0.184 Uiso 1 1 calc R . . H19B_6 H 0.6165 0.7114 -0.0520 0.184 Uiso 1 1 calc R . . H19C_6 H 0.6357 0.7465 -0.0323 0.184 Uiso 1 1 calc R . . C20_6 C 0.50057(16) 0.60119(17) -0.04402(17) 0.105(2) Uani 1 1 d DU . . C21_6 C 0.4817(3) 0.5781(2) -0.0717(2) 0.149(3) Uani 1 1 d DU . . H21A_6 H 0.4727 0.5900 -0.0845 0.224 Uiso 1 1 calc R . . H21B_6 H 0.4622 0.5556 -0.0649 0.224 Uiso 1 1 calc R . . H21C_6 H 0.4982 0.5740 -0.0833 0.224 Uiso 1 1 calc R . . C22_6 C 0.4739(3) 0.6067(3) -0.0244(3) 0.168(3) Uani 1 1 d DU . . H22A_6 H 0.4644 0.6186 -0.0365 0.251 Uiso 1 1 calc R . . H22B_6 H 0.4860 0.6209 -0.0066 0.251 Uiso 1 1 calc R . . H22C_6 H 0.4547 0.5839 -0.0178 0.251 Uiso 1 1 calc R . . C23_6 C 0.5299(2) 0.63858(19) -0.0537(3) 0.128(3) Uani 1 1 d DU . . H23A_6 H 0.5196 0.6494 -0.0664 0.193 Uiso 1 1 calc R . . H23B_6 H 0.5479 0.6368 -0.0652 0.193 Uiso 1 1 calc R . . H23C_6 H 0.5404 0.6530 -0.0357 0.193 Uiso 1 1 calc R . . O1_6 O 0.63167(14) 0.57495(13) -0.03661(16) 0.1339(18) Uani 1 1 d DU . . O2_6 O 0.54941(13) 0.52680(16) 0.03245(12) 0.1217(17) Uani 1 1 d DU . . C24_6 C 0.5491(3) 0.5344(3) 0.06487(18) 0.183(4) Uani 1 1 d DU . . H24A_6 H 0.5282 0.5363 0.0695 0.219 Uiso 1 1 calc R . . H24B_6 H 0.5701 0.5570 0.0698 0.219 Uiso 1 1 calc R . . C25_6 C 0.5487(2) 0.5053(3) 0.0841(2) 0.255(5) Uani 1 1 d DU C . O3_6 O 0.5542(3) 0.5084(4) 0.1107(2) 0.368(7) Uani 1 1 d DU . . N1_6 N 0.5428(3) 0.4755(3) 0.0679(3) 0.258(4) Uani 1 1 d DU . . H1_6 H 0.5427 0.4743 0.0481 0.309 Uiso 1 1 calc R C . C26_6 C 0.5368(2) 0.4459(3) 0.0883(3) 0.356(6) Uani 1 1 d DU C . H26_6 H 0.5406 0.4542 0.1097 0.427 Uiso 1 1 calc R A 1 C27_6 C 0.5665(3) 0.4383(3) 0.0787(4) 0.484(11) Uani 1 1 d DU . . C28_6 C 0.50220(15) 0.4134(2) 0.0857(3) 0.285(5) Uani 1 1 d DU . . H28A_6 H 0.4992 0.3979 0.1030 0.342 Uiso 1 1 calc R C . H28B_6 H 0.5019 0.4010 0.0670 0.342 Uiso 1 1 calc R . . C29_6 C 0.47104(13) 0.42022(16) 0.08510(16) 0.191(4) Uani 1 1 d DU C . C30_6 C 0.46530(15) 0.43804(18) 0.10876(16) 0.169(3) Uani 1 1 d DU . . H30_6 H 0.4812 0.4467 0.1252 0.203 Uiso 1 1 calc R C . C31_6 C 0.43611(15) 0.44324(19) 0.10847(16) 0.203(4) Uani 1 1 d DU C . H31_6 H 0.4325 0.4553 0.1246 0.243 Uiso 1 1 calc R . . C32_6 C 0.41240(13) 0.43034(18) 0.08399(17) 0.204(4) Uani 1 1 d DU . . C33_6 C 0.41804(15) 0.41254(19) 0.06016(17) 0.237(5) Uani 1 1 d DU C . H33_6 H 0.4023 0.4041 0.0436 0.285 Uiso 1 1 calc R . . C34_6 C 0.44685(17) 0.4072(2) 0.06089(17) 0.235(5) Uani 1 1 d DU . . H34_6 H 0.4502 0.3947 0.0450 0.282 Uiso 1 1 calc R C . Br_6 Br 0.37298(7) 0.43736(7) 0.08281(12) 0.2977(19) Uani 1 1 d D C . O4_6 O 0.5590(6) 0.4070(4) 0.0734(9) 0.70(2) Uani 1 1 d DU C . O5_6 O 0.59536(16) 0.4672(4) 0.0780(5) 0.593(18) Uani 1 1 d DU C . C1_7 C 0.61481(10) 0.39803(11) 0.32038(12) 0.0712(13) Uani 1 1 d DU . . C2_7 C 0.64434(13) 0.42413(13) 0.33644(11) 0.0760(14) Uani 1 1 d DU . . C3_7 C 0.64645(12) 0.41942(12) 0.36784(11) 0.0744(14) Uani 1 1 d DU . . H3_7 H 0.6658 0.4371 0.3787 0.089 Uiso 1 1 calc R . . C4_7 C 0.62127(12) 0.38982(12) 0.38373(12) 0.0780(13) Uani 1 1 d DU . . C5_7 C 0.59236(12) 0.36428(13) 0.36652(11) 0.0749(14) Uani 1 1 d DU . . H5_7 H 0.5748 0.3441 0.3766 0.090 Uiso 1 1 calc R . . C6_7 C 0.58867(12) 0.36761(13) 0.33502(12) 0.0782(15) Uani 1 1 d DU . . C7_7 C 0.55629(13) 0.34006(14) 0.31644(14) 0.0794(15) Uani 1 1 d DU . . H7A_7 H 0.5638 0.3396 0.2955 0.095 Uiso 1 1 calc R . . H7B_7 H 0.5386 0.3476 0.3157 0.095 Uiso 1 1 calc R . . C8_7 C 0.53901(11) 0.30221(13) 0.32992(11) 0.0769(14) Uani 1 1 d DU . . C9_7 C 0.51343(12) 0.29149(12) 0.35311(13) 0.0772(14) Uani 1 1 d DU . . H9_7 H 0.5066 0.3075 0.3600 0.093 Uiso 1 1 calc R . . C10_7 C 0.49778(11) 0.25780(12) 0.36640(12) 0.0768(13) Uani 1 1 d DU . . C11_7 C 0.50725(10) 0.23386(12) 0.35444(13) 0.0742(14) Uani 1 1 d DU . . H11_7 H 0.4961 0.2106 0.3620 0.089 Uiso 1 1 calc R . . C12_7 C 0.53276(11) 0.24371(12) 0.33157(11) 0.0773(14) Uani 1 1 d DU . . C13_7 C 0.54842(12) 0.27768(12) 0.31938(12) 0.0761(13) Uani 1 1 d DU . . C14_7 C 0.54399(13) 0.21772(16) 0.31847(16) 0.0840(16) Uani 1 1 d DU . . H14A_7 H 0.5505 0.2233 0.2970 0.101 Uiso 1 1 calc R . . H14B_7 H 0.5240 0.1935 0.3196 0.101 Uiso 1 1 calc R . . C15_7 C 0.60994(14) 0.30566(19) 0.3054(2) 0.109(2) Uani 1 1 d DU . . H15A_7 H 0.6248 0.3113 0.2875 0.163 Uiso 1 1 calc R . . H15B_7 H 0.6145 0.2909 0.3190 0.163 Uiso 1 1 calc R . . H15C_7 H 0.6152 0.3274 0.3158 0.163 Uiso 1 1 calc R . . C16_7 C 0.47285(14) 0.24862(16) 0.39385(15) 0.0930(16) Uani 1 1 d DU . . C17_7 C 0.44407(16) 0.25775(19) 0.3883(2) 0.1019(19) Uani 1 1 d DU . . H17A_7 H 0.4288 0.2512 0.4060 0.153 Uiso 1 1 calc R . . H17B_7 H 0.4303 0.2450 0.3706 0.153 Uiso 1 1 calc R . . H17C_7 H 0.4547 0.2830 0.3848 0.153 Uiso 1 1 calc R . . C18_7 C 0.4966(3) 0.2739(3) 0.4223(2) 0.156(4) Uani 1 1 d DU . . H18A_7 H 0.4818 0.2689 0.4401 0.234 Uiso 1 1 calc R . . H18B_7 H 0.5066 0.2985 0.4166 0.234 Uiso 1 1 calc R . . H18C_7 H 0.5156 0.2691 0.4268 0.234 Uiso 1 1 calc R . . C19_7 C 0.4582(2) 0.2112(2) 0.4065(3) 0.137(3) Uani 1 1 d DU . . H19A_7 H 0.4426 0.2077 0.4235 0.205 Uiso 1 1 calc R . . H19B_7 H 0.4776 0.2081 0.4134 0.205 Uiso 1 1 calc R . . H19C_7 H 0.4451 0.1941 0.3906 0.205 Uiso 1 1 calc R . . C20_7 C 0.62533(14) 0.38640(15) 0.41886(13) 0.0823(15) Uani 1 1 d DU . . C21_7 C 0.59306(19) 0.35338(19) 0.43175(19) 0.105(2) Uani 1 1 d DU . . H21A_7 H 0.5961 0.3520 0.4535 0.158 Uiso 1 1 calc R . . H21B_7 H 0.5908 0.3325 0.4219 0.158 Uiso 1 1 calc R . . H21C_7 H 0.5719 0.3548 0.4280 0.158 Uiso 1 1 calc R . . C22_7 C 0.6288(2) 0.41980(18) 0.4346(2) 0.107(2) Uani 1 1 d DU . . H22A_7 H 0.6313 0.4181 0.4565 0.161 Uiso 1 1 calc R . . H22B_7 H 0.6079 0.4215 0.4305 0.161 Uiso 1 1 calc R . . H22C_7 H 0.6495 0.4407 0.4268 0.161 Uiso 1 1 calc R . . C23_7 C 0.65909(17) 0.38399(19) 0.4230(2) 0.1019(19) Uani 1 1 d DU . . H23A_7 H 0.6628 0.3819 0.4445 0.153 Uiso 1 1 calc R . . H23B_7 H 0.6792 0.4051 0.4149 0.153 Uiso 1 1 calc R . . H23C_7 H 0.6565 0.3634 0.4122 0.153 Uiso 1 1 calc R . . O1_7 O 0.57361(11) 0.28719(14) 0.29642(11) 0.1060(15) Uani 1 1 d DU . . O2_7 O 0.61146(11) 0.40191(11) 0.28889(11) 0.0941(12) Uani 1 1 d DU . . C24_7 C 0.59752(19) 0.4234(2) 0.2819(2) 0.120(2) Uani 1 1 d DU . . H24A_7 H 0.6065 0.4429 0.2966 0.144 Uiso 1 1 calc R . . H24B_7 H 0.5717 0.4097 0.2841 0.144 Uiso 1 1 calc R . . C25_7 C 0.6065(2) 0.4384(2) 0.2500(2) 0.168(3) Uani 1 1 d DU C . O3_7 O 0.5911(2) 0.4534(3) 0.2390(3) 0.259(4) Uani 1 1 d DU . . N1_7 N 0.6298(3) 0.4326(3) 0.23443(19) 0.196(4) Uani 1 1 d DU . . H1_7 H 0.6384 0.4194 0.2404 0.236 Uiso 1 1 calc R C . C26_7 C 0.6384(3) 0.4532(3) 0.2048(2) 0.375(9) Uani 1 1 d DU C . H26_7 H 0.6240 0.4649 0.2043 0.450 Uiso 1 1 calc R . . C28_7 C 0.6773(3) 0.4826(2) 0.20403(17) 0.458(9) Uani 1 1 d DU . . H28A_7 H 0.6800 0.4983 0.1871 0.550 Uiso 1 1 calc R C . H28B_7 H 0.6913 0.4714 0.1989 0.550 Uiso 1 1 calc R . . C27_7 C 0.6251(4) 0.4264(4) 0.1799(3) 0.389(8) Uani 1 1 d DU . . C29_7 C 0.69456(15) 0.50596(16) 0.23209(13) 0.261(4) Uani 1 1 d DU C . C30_7 C 0.72305(17) 0.5053(2) 0.24640(18) 0.274(5) Uani 1 1 d DU . . H30_7 H 0.7305 0.4898 0.2393 0.328 Uiso 1 1 calc R C . C31_7 C 0.74014(16) 0.52730(18) 0.27077(17) 0.291(5) Uani 1 1 d DU C . H31_7 H 0.7601 0.5278 0.2793 0.350 Uiso 1 1 calc R . . C32_7 C 0.72779(16) 0.54905(16) 0.28297(13) 0.271(4) Uani 1 1 d DU . . C33_7 C 0.69887(14) 0.54861(15) 0.27040(14) 0.284(3) Uani 1 1 d DU C . H33_7 H 0.6907 0.5632 0.2783 0.340 Uiso 1 1 calc R . . C34_7 C 0.68132(19) 0.5259(2) 0.24536(18) 0.321(5) Uani 1 1 d DU . . H34_7 H 0.6605 0.5243 0.2377 0.385 Uiso 1 1 calc R C . Br_7 Br 0.75106(4) 0.57681(4) 0.31780(5) 0.1711(7) Uani 1 1 d D C . O4_7 O 0.6385(2) 0.4065(4) 0.1768(3) 0.75(2) Uani 1 1 d DU C . O5_7 O 0.6017(4) 0.4241(5) 0.1595(3) 0.567(18) Uani 1 1 d DU C . C1_8 C 0.55159(11) 0.28959(12) -0.28701(12) 0.0796(14) Uani 1 1 d DU . . C2_8 C 0.54784(13) 0.25992(13) -0.30309(12) 0.0802(15) Uani 1 1 d DU . . C3_8 C 0.55478(13) 0.26412(13) -0.33424(12) 0.0837(16) Uani 1 1 d DU . . H3_8 H 0.5526 0.2448 -0.3456 0.100 Uiso 1 1 calc R . . C4_8 C 0.56491(13) 0.29600(12) -0.34929(12) 0.0772(13) Uani 1 1 d DU B . C5_8 C 0.56864(12) 0.32558(13) -0.33220(11) 0.0787(14) Uani 1 1 d DU . . H5_8 H 0.5759 0.3473 -0.3420 0.094 Uiso 1 1 calc R . . C6_8 C 0.56146(13) 0.32218(12) -0.30058(11) 0.0740(13) Uani 1 1 d DU . . C7_8 C 0.56560(17) 0.35353(14) -0.28196(15) 0.0940(16) Uani 1 1 d DU . . H7A_8 H 0.5424 0.3517 -0.2801 0.113 Uiso 1 1 calc R . . H7B_8 H 0.5735 0.3519 -0.2614 0.113 Uiso 1 1 calc R . . C8_8 C 0.59112(13) 0.38921(12) -0.29497(11) 0.0836(14) Uani 1 1 d DU . . C9_8 C 0.57898(13) 0.40354(11) -0.31799(12) 0.0763(14) Uani 1 1 d DU . . H9_8 H 0.5551 0.3909 -0.3238 0.092 Uiso 1 1 calc R . . C10_8 C 0.60181(11) 0.43632(11) -0.33245(11) 0.0736(13) Uani 1 1 d DU . . C11_8 C 0.63683(12) 0.45537(14) -0.32136(13) 0.0818(15) Uani 1 1 d DU . . H11_8 H 0.6521 0.4778 -0.3296 0.098 Uiso 1 1 calc R . . C12_8 C 0.64993(12) 0.44218(12) -0.29832(11) 0.0823(13) Uani 1 1 d DU . . C13_8 C 0.62654(12) 0.40914(13) -0.28560(12) 0.0825(13) Uani 1 1 d DU . . C14_8 C 0.68890(15) 0.46369(17) -0.28836(16) 0.0956(17) Uani 1 1 d DU . . H14A_8 H 0.6902 0.4617 -0.2662 0.115 Uiso 1 1 calc R . . H14B_8 H 0.6979 0.4887 -0.2932 0.115 Uiso 1 1 calc R . . C15_8 C 0.65040(18) 0.37183(19) -0.2727(2) 0.110(2) Uani 1 1 d DU . . H15A_8 H 0.6597 0.3650 -0.2555 0.165 Uiso 1 1 calc R . . H15B_8 H 0.6684 0.3826 -0.2883 0.165 Uiso 1 1 calc R . . H15C_8 H 0.6299 0.3511 -0.2809 0.165 Uiso 1 1 calc R . . C16_8 C 0.58986(14) 0.45008(14) -0.35953(14) 0.0824(15) Uani 1 1 d DU . . C17_8 C 0.59712(16) 0.48772(15) -0.35398(18) 0.0901(17) Uani 1 1 d DU . . H17A_8 H 0.5889 0.4954 -0.3713 0.135 Uiso 1 1 calc R . . H17B_8 H 0.6223 0.5035 -0.3513 0.135 Uiso 1 1 calc R . . H17C_8 H 0.5848 0.4881 -0.3357 0.135 Uiso 1 1 calc R . . C18_8 C 0.55091(18) 0.4263(2) -0.3684(2) 0.112(2) Uani 1 1 d DU . . H18A_8 H 0.5459 0.4022 -0.3709 0.169 Uiso 1 1 calc R . . H18B_8 H 0.5463 0.4346 -0.3874 0.169 Uiso 1 1 calc R . . H18C_8 H 0.5359 0.4272 -0.3525 0.169 Uiso 1 1 calc R . . C19_8 C 0.61256(18) 0.45108(19) -0.38761(17) 0.0998(17) Uani 1 1 d DU . . H19A_8 H 0.6088 0.4275 -0.3914 0.150 Uiso 1 1 calc R . . H19B_8 H 0.6374 0.4671 -0.3834 0.150 Uiso 1 1 calc R . . H19C_8 H 0.6056 0.4592 -0.4055 0.150 Uiso 1 1 calc R . . C20_8 C 0.57275(11) 0.30119(11) -0.38406(12) 0.0879(15) Uani 1 1 d DU . . C21_8 C 0.5732(3) 0.2678(2) -0.3987(3) 0.096(3) Uani 0.621(9) 1 d PDU B 1 H21A_8 H 0.5908 0.2642 -0.3883 0.144 Uiso 0.621(9) 1 calc PR B 1 H21B_8 H 0.5791 0.2722 -0.4202 0.144 Uiso 0.621(9) 1 calc PR B 1 H21C_8 H 0.5501 0.2470 -0.3964 0.144 Uiso 0.621(9) 1 calc PR B 1 C22_8 C 0.6109(3) 0.3324(3) -0.3882(4) 0.114(4) Uani 0.621(9) 1 d PDU B 1 H22A_8 H 0.6273 0.3272 -0.3775 0.171 Uiso 0.621(9) 1 calc PR B 1 H22B_8 H 0.6126 0.3538 -0.3799 0.171 Uiso 0.621(9) 1 calc PR B 1 H22C_8 H 0.6168 0.3357 -0.4097 0.171 Uiso 0.621(9) 1 calc PR B 1 C23_8 C 0.5451(3) 0.3063(4) -0.4008(3) 0.128(3) Uani 0.621(9) 1 d PDU B 1 H23A_8 H 0.5503 0.3090 -0.4225 0.192 Uiso 0.621(9) 1 calc PR B 1 H23B_8 H 0.5454 0.3273 -0.3932 0.192 Uiso 0.621(9) 1 calc PR B 1 H23C_8 H 0.5219 0.2859 -0.3975 0.192 Uiso 0.621(9) 1 calc PR B 1 C35_8 C 0.5390(2) 0.2742(3) -0.4018(3) 0.104(5) Uani 0.379(9) 1 d PDU B 2 H35A_8 H 0.5315 0.2505 -0.3947 0.157 Uiso 0.379(9) 1 calc PR B 2 H35B_8 H 0.5443 0.2759 -0.4235 0.157 Uiso 0.379(9) 1 calc PR B 2 H35C_8 H 0.5203 0.2796 -0.3984 0.157 Uiso 0.379(9) 1 calc PR B 2 C36_8 C 0.5841(4) 0.33853(18) -0.3968(3) 0.112(5) Uani 0.379(9) 1 d PDU B 2 H36A_8 H 0.5656 0.3442 -0.3928 0.168 Uiso 0.379(9) 1 calc PR B 2 H36B_8 H 0.5878 0.3388 -0.4187 0.168 Uiso 0.379(9) 1 calc PR B 2 H36C_8 H 0.6058 0.3559 -0.3870 0.168 Uiso 0.379(9) 1 calc PR B 2 C37_8 C 0.60230(19) 0.2923(3) -0.3911(4) 0.092(4) Uani 0.379(9) 1 d PDU B 2 H37A_8 H 0.5951 0.2687 -0.3839 0.138 Uiso 0.379(9) 1 calc PR B 2 H37B_8 H 0.6240 0.3093 -0.3809 0.138 Uiso 0.379(9) 1 calc PR B 2 H37C_8 H 0.6063 0.2935 -0.4130 0.138 Uiso 0.379(9) 1 calc PR B 2 C24_8 C 0.5123(2) 0.2794(2) -0.24482(19) 0.130(2) Uani 1 1 d DU . . H24A_8 H 0.4939 0.2637 -0.2592 0.156 Uiso 1 1 calc R . . H24B_8 H 0.5121 0.3017 -0.2438 0.156 Uiso 1 1 calc R . . C25_8 C 0.5045(2) 0.26195(18) -0.2129(2) 0.149(3) Uani 1 1 d DU D . O1_8 O 0.64013(13) 0.39702(13) -0.26256(10) 0.1072(12) Uani 1 1 d DU . . O2_8 O 0.54554(12) 0.28581(11) -0.25500(10) 0.0947(12) Uani 1 1 d DU . . O3_8 O 0.4761(2) 0.2560(2) -0.2016(2) 0.247(3) Uani 1 1 d DU . . N1_8 N 0.5288(3) 0.2555(2) -0.20067(17) 0.160(2) Uani 1 1 d DU . . H1_8 H 0.5489 0.2631 -0.2098 0.193 Uiso 1 1 calc R D . C26_8 C 0.5216(3) 0.2354(2) -0.17127(19) 0.196(4) Uani 1 1 d DU D . H26_8 H 0.4981 0.2299 -0.1637 0.235 Uiso 1 1 calc R . . C27_8 C 0.54910(16) 0.2572(3) -0.1473(2) 0.336(11) Uani 1 1 d DU . . C28_8 C 0.5213(2) 0.20050(18) -0.17635(15) 0.162(4) Uani 1 1 d DU . . H28A_8 H 0.5458 0.2060 -0.1787 0.194 Uiso 1 1 calc R D . H28B_8 H 0.5120 0.1862 -0.1578 0.194 Uiso 1 1 calc R . . C29_8 C 0.50002(14) 0.17762(13) -0.20346(11) 0.115(2) Uani 1 1 d DU D . C30_8 C 0.51553(14) 0.16469(16) -0.22370(13) 0.118(2) Uani 1 1 d DU . . H30_8 H 0.5391 0.1704 -0.2208 0.142 Uiso 1 1 calc R D . C31_8 C 0.49648(12) 0.14357(16) -0.24803(12) 0.115(2) Uani 1 1 d DU D . H31_8 H 0.5074 0.1352 -0.2615 0.138 Uiso 1 1 calc R . . C32_8 C 0.46118(13) 0.13447(15) -0.25282(12) 0.1077(19) Uani 1 1 d DU . . C33_8 C 0.44581(14) 0.14802(15) -0.23312(12) 0.119(2) Uani 1 1 d DU D . H33_8 H 0.4224 0.1429 -0.2364 0.143 Uiso 1 1 calc R . . C34_8 C 0.46518(14) 0.16923(17) -0.20858(14) 0.124(2) Uani 1 1 d DU . . H34_8 H 0.4545 0.1780 -0.1953 0.149 Uiso 1 1 calc R D . Br_8 Br 0.43645(5) 0.10762(4) -0.28749(4) 0.1550(6) Uani 1 1 d D D . O4_8 O 0.5514(6) 0.2412(5) -0.1237(3) 0.356(11) Uani 1 1 d DU D . O5_8 O 0.5674(8) 0.2903(3) -0.1501(3) 0.50(2) Uani 1 1 d DU D . K1_9 K 0.5770(3) 0.4745(4) 0.1646(7) 0.727(16) Uani 0.766(7) 1 d P C 1 K2_9 K 0.5593(4) 0.4749(3) 0.2022(3) 0.166(5) Uani 0.234(7) 1 d P C 2 K1_10 K 0.4205(4) 0.2420(3) -0.1246(3) 0.476(6) Uani 0.626(8) 1 d P D 1 K2_10 K 0.4272(3) 0.2382(3) -0.1534(3) 0.214(4) Uani 0.374(8) 1 d P D 2 C_11 C 0.5344(4) 0.4587(4) 0.2980(3) 0.171(5) Uiso 1 1 d DU C . O_11 O 0.5329(3) 0.4555(4) 0.2655(3) 0.250(6) Uiso 1 1 d DU . . C_12 C 0.2880(7) 0.2293(7) -0.0751(10) 0.347(18) Uiso 1 1 d DU . . O_12 O 0.2963(10) 0.2014(5) -0.0808(11) 0.51(2) Uiso 1 1 d DU . . C_13 C 0.6611(9) 0.4488(7) 0.5277(10) 0.348(18) Uiso 1 1 d DU . . O_13 O 0.6325(11) 0.4122(8) 0.5317(10) 0.49(2) Uiso 1 1 d DU . . C_14 C 0.3490(9) 0.2980(9) -0.1569(11) 0.42(3) Uiso 1 1 d DU . . O_14 O 0.3574(9) 0.2738(9) -0.1408(7) 0.391(14) Uiso 1 1 d DU . . C_15 C 0.4738(8) 0.3196(9) 0.0658(5) 0.299(13) Uiso 1 1 d DU . . O_15 O 0.4552(5) 0.3044(5) 0.0369(5) 0.364(12) Uiso 1 1 d DU . . C_16 C 0.6005(3) 0.2586(8) -0.1945(4) 0.38(2) Uiso 1 1 d DU . . O_16 O 0.6374(5) 0.2654(7) -0.1955(7) 0.368(13) Uiso 1 1 d DU . . C_17 C 0.5443(6) 0.2688(10) 0.4984(8) 0.333(17) Uiso 1 1 d DU . . O_17 O 0.57906(19) 0.2893(2) 0.5129(6) 0.361(12) Uiso 1 1 d DU . . O_1001 O 0.5151(13) 0.4340(14) 0.0075(12) 0.51(2) Uiso 1 1 d . . . O_1002 O 0.56327(15) 0.2971(3) -0.0585(3) 0.46(2) Uiso 1 1 d D . . O_1003 O 0.4825(3) 0.2267(2) 0.1350(8) 0.47(2) Uiso 1 1 d D . . O_1004 O 0.4890(3) 0.28819(18) 0.1492(2) 0.46(2) Uiso 1 1 d D . . O_1005 O 0.5664(4) 0.3419(3) 0.5178(8) 0.371(12) Uiso 1 1 d D . . O_1006 O 0.5828(11) 0.4448(11) -0.0795(10) 0.445(18) Uiso 1 1 d . . . O_1007 O 0.6771(5) 0.4094(8) 0.2238(4) 0.377(13) Uiso 1 1 d D . . O1_1008 O 0.4410(7) 0.2086(7) 0.0356(6) 0.257(10) Uiso 0.66(2) 1 d P E 1 O2_1008 O 0.4471(8) 0.2293(9) 0.0710(7) 0.186(12) Uiso 0.34(2) 1 d P E 2 O1_1009 O 0.3914(7) 0.1853(7) -0.2063(6) 0.175(10) Uiso 0.36(2) 1 d P F 1 O2_1009 O 0.3633(15) 0.1223(15) -0.2032(12) 0.40(2) Uiso 0.64(2) 1 d P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1_1 0.076(2) 0.064(2) 0.079(3) 0.004(2) -0.010(2) 0.032(2) C2_1 0.085(3) 0.078(3) 0.065(3) 0.000(2) -0.006(2) 0.036(2) C3_1 0.080(3) 0.112(4) 0.065(3) 0.001(3) 0.001(2) 0.047(3) C4_1 0.086(2) 0.104(3) 0.063(3) 0.003(2) 0.004(2) 0.053(2) C5_1 0.075(2) 0.097(3) 0.076(3) 0.014(3) -0.009(2) 0.042(2) C6_1 0.081(3) 0.070(3) 0.075(3) 0.002(2) -0.004(2) 0.035(2) C7_1 0.089(3) 0.069(3) 0.079(3) 0.010(2) -0.012(2) 0.022(3) C8_1 0.078(2) 0.070(3) 0.075(3) 0.017(2) -0.003(2) 0.035(2) C9_1 0.095(3) 0.070(3) 0.079(3) 0.010(2) 0.000(2) 0.045(2) C10_1 0.091(2) 0.060(2) 0.078(3) 0.009(2) 0.001(2) 0.039(2) C11_1 0.091(3) 0.069(2) 0.072(3) 0.013(2) -0.001(2) 0.048(2) C12_1 0.086(3) 0.067(2) 0.066(3) 0.008(2) 0.000(2) 0.040(2) C13_1 0.082(2) 0.068(2) 0.070(3) 0.0220(19) 0.010(2) 0.040(2) C14_1 0.115(3) 0.082(2) 0.067(3) 0.007(2) 0.005(3) 0.062(2) C15_1 0.102(3) 0.111(3) 0.103(4) 0.032(3) -0.007(3) 0.066(3) C16_1 0.120(3) 0.109(3) 0.089(3) -0.005(3) -0.020(3) 0.080(2) C17_1 0.108(3) 0.115(3) 0.108(4) -0.006(3) 0.003(3) 0.076(3) C18_1 0.182(5) 0.132(4) 0.113(4) 0.029(3) -0.001(4) 0.119(3) C19_1 0.164(4) 0.131(4) 0.099(4) -0.022(3) -0.024(4) 0.109(3) C20_1 0.081(3) 0.152(5) 0.088(4) 0.013(3) 0.007(3) 0.059(3) C21_1 0.095(5) 0.222(8) 0.103(4) 0.031(5) 0.021(4) 0.031(6) C22_1 0.122(5) 0.171(5) 0.273(14) -0.049(6) 0.009(7) 0.090(4) C23_1 0.082(4) 0.124(5) 0.124(5) 0.000(4) 0.008(4) 0.035(4) C24_1 0.114(4) 0.076(3) 0.137(6) 0.005(4) -0.050(4) 0.010(3) C25_1 0.083(4) 0.135(5) 0.173(8) 0.035(6) -0.024(5) -0.008(3) O1_1 0.0790(18) 0.0779(19) 0.097(2) 0.0218(17) 0.0113(18) 0.0397(16) O2_1 0.0667(19) 0.081(2) 0.102(3) 0.021(2) -0.0079(19) 0.0109(18) O3_1 0.172(6) 0.135(4) 0.327(12) 0.056(6) -0.123(7) -0.027(5) N1_1 0.096(3) 0.205(6) 0.165(7) 0.013(6) -0.012(4) 0.046(4) C26_1 0.090(4) 0.346(12) 0.295(7) 0.080(7) 0.010(6) 0.073(6) C27_1 0.144(6) 0.551(18) 0.402(9) 0.102(10) 0.113(8) 0.137(9) C28_1 0.152(6) 0.420(13) 0.344(9) 0.088(6) -0.007(6) 0.175(8) C29_1 0.116(5) 0.244(7) 0.244(7) 0.034(5) -0.074(4) 0.080(5) C30_1 0.109(6) 0.147(5) 0.250(9) 0.054(6) -0.077(5) 0.000(5) C31_1 0.184(8) 0.113(5) 0.200(8) 0.000(5) -0.105(5) 0.014(5) C32_1 0.119(4) 0.121(4) 0.161(6) -0.004(4) -0.072(4) 0.050(4) C33_1 0.111(4) 0.139(5) 0.230(8) -0.019(5) -0.076(4) 0.067(4) C34_1 0.124(5) 0.172(5) 0.239(8) -0.027(5) -0.073(4) 0.093(4) Br_1 0.286(2) 0.2155(17) 0.1279(11) -0.0202(11) -0.0632(13) 0.1247(16) O4_1 0.220(8) 0.79(2) 0.74(4) -0.296(16) -0.066(13) 0.276(10) O5_1 0.235(16) 0.66(3) 0.285(10) 0.087(18) 0.027(14) 0.056(17) C1_2 0.078(2) 0.069(2) 0.069(3) -0.003(2) 0.003(2) 0.035(2) C2_2 0.080(2) 0.078(2) 0.068(3) 0.006(2) -0.001(2) 0.043(2) C3_2 0.077(2) 0.088(3) 0.083(3) 0.010(2) -0.003(2) 0.052(2) C4_2 0.072(2) 0.089(3) 0.095(4) 0.016(3) -0.004(2) 0.045(2) C5_2 0.080(3) 0.066(3) 0.102(4) -0.006(3) 0.001(3) 0.033(2) C6_2 0.080(3) 0.067(2) 0.089(3) -0.002(2) 0.001(3) 0.036(2) C7_2 0.091(3) 0.077(3) 0.104(4) -0.009(3) 0.014(3) 0.043(2) C8_2 0.092(3) 0.068(2) 0.110(4) -0.010(2) 0.001(3) 0.048(2) C9_2 0.090(3) 0.073(3) 0.107(4) -0.009(3) -0.005(3) 0.040(2) C10_2 0.079(2) 0.060(2) 0.117(4) -0.021(2) -0.011(3) 0.040(2) C11_2 0.081(3) 0.070(2) 0.090(3) -0.007(2) 0.005(2) 0.043(2) C12_2 0.078(2) 0.064(2) 0.100(3) -0.025(2) 0.000(2) 0.040(2) C13_2 0.066(2) 0.069(2) 0.100(3) -0.017(2) 0.005(2) 0.0421(18) C14_2 0.082(3) 0.071(3) 0.105(4) -0.026(2) -0.004(3) 0.045(2) C15_2 0.132(5) 0.057(3) 0.142(6) -0.022(3) 0.006(5) 0.040(3) C16_2 0.078(3) 0.072(3) 0.151(5) -0.021(3) -0.015(3) 0.036(2) C17_2 0.120(5) 0.072(3) 0.171(7) -0.005(4) -0.004(5) 0.037(3) C18_2 0.155(7) 0.122(7) 0.274(7) 0.040(7) -0.127(6) -0.008(6) C19_2 0.095(5) 0.151(6) 0.380(9) -0.116(8) 0.064(6) 0.025(5) C20_2 0.076(3) 0.116(4) 0.115(4) 0.020(3) 0.010(3) 0.051(3) C21_2 0.091(5) 0.128(6) 0.177(7) 0.009(5) 0.000(5) 0.010(5) C22_2 0.101(3) 0.137(4) 0.128(5) 0.038(4) 0.036(4) 0.075(3) C23_2 0.127(4) 0.148(4) 0.127(4) 0.051(4) 0.048(3) 0.101(3) O1_2 0.082(2) 0.0658(18) 0.114(3) -0.0200(19) 0.007(2) 0.0319(16) O2_2 0.092(2) 0.085(2) 0.098(2) 0.0089(19) 0.0218(19) 0.0493(17) C24_2 0.146(4) 0.098(4) 0.106(4) 0.005(3) 0.045(4) 0.067(3) C25_2 0.158(5) 0.123(5) 0.151(5) 0.027(4) 0.081(4) 0.075(4) O3_2 0.265(6) 0.144(5) 0.163(4) 0.033(4) 0.119(4) 0.104(5) N1_2 0.145(4) 0.125(4) 0.188(6) 0.033(4) 0.069(4) 0.066(3) C26_2 0.153(4) 0.158(5) 0.334(14) 0.099(8) 0.114(6) 0.063(4) C27_2 0.149(5) 0.198(9) 0.315(13) 0.072(10) 0.056(8) 0.055(6) C28_2 0.145(5) 0.149(5) 0.49(2) 0.074(10) 0.094(8) 0.042(5) C29_2 0.157(5) 0.113(6) 0.309(10) 0.075(6) 0.075(5) 0.047(4) C30_2 0.159(5) 0.109(6) 0.277(10) 0.017(6) -0.016(7) 0.051(5) C31_2 0.164(5) 0.084(4) 0.147(5) 0.040(4) 0.026(5) 0.047(4) C32_2 0.169(5) 0.088(4) 0.136(5) 0.052(3) 0.041(4) 0.065(4) C33_2 0.230(5) 0.104(4) 0.136(5) 0.052(3) 0.056(5) 0.094(4) C34_2 0.243(6) 0.125(5) 0.205(7) 0.086(4) 0.104(5) 0.116(5) Br_2 0.1939(11) 0.1444(8) 0.1820(13) 0.0532(8) 0.0294(10) 0.1049(8) O4_2 0.47(2) 0.39(2) 0.469(17) 0.196(16) -0.008(13) 0.210(18) O5_2 0.189(7) 0.42(3) 0.72(3) 0.19(2) 0.176(12) 0.132(11) C1_3 0.055(2) 0.090(3) 0.101(4) 0.017(3) -0.001(2) 0.031(2) C2_3 0.052(2) 0.080(3) 0.100(4) 0.005(3) -0.009(2) 0.027(2) C3_3 0.067(3) 0.080(3) 0.095(4) 0.004(3) -0.008(2) 0.034(2) C4_3 0.073(3) 0.094(3) 0.095(4) -0.018(3) -0.017(3) 0.044(2) C5_3 0.075(3) 0.107(3) 0.079(3) 0.012(3) -0.007(3) 0.033(3) C6_3 0.072(3) 0.102(3) 0.085(3) 0.024(3) 0.012(2) 0.038(2) C7_3 0.094(3) 0.114(4) 0.104(4) 0.050(3) -0.001(3) 0.033(3) C8_3 0.075(3) 0.111(4) 0.083(3) 0.030(3) 0.005(2) 0.035(3) C9_3 0.088(3) 0.129(4) 0.078(3) 0.027(3) 0.014(2) 0.062(3) C10_3 0.080(3) 0.106(3) 0.060(3) 0.022(2) 0.012(2) 0.047(2) C11_3 0.095(3) 0.113(3) 0.061(3) 0.025(2) 0.016(2) 0.062(3) C12_3 0.104(3) 0.088(3) 0.076(3) 0.018(2) 0.006(3) 0.049(3) C13_3 0.092(3) 0.080(3) 0.073(3) 0.022(2) 0.018(3) 0.023(3) C14_3 0.117(3) 0.089(3) 0.070(3) 0.028(2) 0.015(3) 0.054(3) C15_3 0.135(5) 0.112(4) 0.070(3) 0.013(3) 0.001(3) 0.057(4) C16_3 0.131(3) 0.147(4) 0.056(3) 0.003(2) 0.011(3) 0.095(3) C17_3 0.146(4) 0.202(5) 0.059(3) 0.007(3) 0.002(3) 0.123(4) C18_3 0.185(4) 0.225(6) 0.079(4) 0.020(4) 0.025(4) 0.159(4) C19_3 0.122(4) 0.144(5) 0.102(5) -0.031(4) -0.018(4) 0.075(3) C20_3 0.128(4) 0.110(4) 0.104(4) -0.010(3) -0.042(4) 0.037(4) C21_3 0.091(4) 0.162(9) 0.62(3) 0.106(11) -0.115(8) -0.017(5) C22_3 0.186(8) 0.087(4) 0.143(6) -0.021(4) -0.042(6) 0.031(5) C23_3 0.587(19) 0.166(9) 0.117(6) -0.076(6) 0.022(11) 0.072(15) O1_3 0.134(4) 0.098(3) 0.077(2) 0.013(2) 0.001(2) 0.039(3) O2_3 0.091(3) 0.078(2) 0.176(5) 0.025(3) -0.044(3) 0.010(2) C24_3 0.091(5) 0.187(10) 0.274(9) 0.106(7) 0.003(6) 0.005(6) C25_3 0.135(5) 0.073(5) 0.492(9) 0.046(7) -0.098(6) 0.018(4) O3_3 0.133(5) 0.175(9) 0.69(2) 0.150(12) -0.087(7) -0.013(6) N1_3 0.314(10) 0.122(5) 0.516(9) -0.094(7) -0.181(7) 0.135(6) C26_3 0.423(15) 0.130(6) 0.619(10) -0.085(5) -0.278(11) 0.102(8) C27_3 0.67(3) 0.129(7) 0.625(12) -0.123(6) -0.244(16) 0.151(10) C28_3 0.451(16) 0.217(6) 0.467(14) -0.138(7) -0.187(12) 0.187(8) C29_3 0.212(8) 0.167(5) 0.244(11) -0.071(5) -0.118(6) 0.077(5) C30_3 0.165(6) 0.236(6) 0.175(7) -0.064(6) -0.105(5) 0.079(5) C31_3 0.126(5) 0.200(6) 0.164(7) -0.005(6) -0.088(4) 0.038(6) C32_3 0.149(6) 0.150(6) 0.173(7) -0.030(5) -0.105(4) 0.040(5) C33_3 0.116(5) 0.164(6) 0.191(8) -0.029(6) -0.076(4) 0.039(5) C34_3 0.138(6) 0.132(5) 0.212(8) -0.013(6) -0.101(4) 0.015(5) Br_3 0.3118(18) 0.1640(15) 0.426(3) -0.0645(17) -0.253(2) 0.1091(15) O4_3 0.63(4) 0.386(18) 0.788(12) -0.348(16) -0.30(2) 0.20(2) O5_3 0.92(4) 0.287(13) 0.755(13) -0.052(14) -0.47(3) 0.30(2) C1_4 0.087(3) 0.077(2) 0.079(3) 0.017(2) 0.025(2) 0.048(2) C2_4 0.081(3) 0.073(3) 0.100(4) 0.011(2) 0.030(3) 0.042(2) C3_4 0.078(3) 0.076(3) 0.110(4) 0.007(3) 0.016(3) 0.036(2) C4_4 0.086(3) 0.093(3) 0.079(3) -0.002(2) -0.010(3) 0.041(2) C5_4 0.113(4) 0.089(3) 0.056(3) -0.002(2) 0.003(3) 0.050(3) C6_4 0.094(3) 0.088(3) 0.065(3) 0.016(2) 0.021(2) 0.050(2) C7_4 0.124(3) 0.104(3) 0.108(4) 0.031(3) 0.063(3) 0.070(3) C8_4 0.125(3) 0.109(3) 0.079(3) 0.025(2) 0.044(2) 0.079(3) C9_4 0.119(3) 0.150(4) 0.072(3) 0.030(2) 0.026(3) 0.101(3) C10_4 0.113(3) 0.139(4) 0.060(3) 0.016(2) 0.011(2) 0.086(3) C11_4 0.123(3) 0.167(4) 0.060(3) 0.013(3) 0.014(2) 0.108(3) C12_4 0.108(3) 0.131(4) 0.067(3) 0.018(3) 0.012(3) 0.067(3) C13_4 0.124(3) 0.121(4) 0.065(3) 0.017(3) 0.024(3) 0.070(3) C14_4 0.098(3) 0.098(4) 0.094(4) 0.006(3) 0.000(3) 0.047(3) C15_4 0.103(4) 0.138(5) 0.061(3) 0.022(3) 0.016(3) 0.062(4) C16_4 0.119(3) 0.170(5) 0.067(3) 0.009(3) 0.001(3) 0.094(3) C17_4 0.126(4) 0.134(4) 0.095(4) 0.006(3) 0.007(4) 0.079(3) C18_4 0.186(6) 0.152(5) 0.079(4) 0.019(4) -0.006(4) 0.106(4) C19_4 0.126(4) 0.142(6) 0.094(5) -0.010(4) 0.005(4) 0.058(4) C20_4 0.116(4) 0.089(3) 0.099(4) -0.012(3) -0.007(4) 0.036(3) C21_4 0.112(4) 0.114(7) 0.366(18) -0.072(7) -0.075(6) 0.022(5) C22_4 0.239(9) 0.123(6) 0.120(5) -0.033(5) 0.017(7) 0.062(7) C23_4 0.307(11) 0.116(5) 0.125(6) 0.015(4) 0.011(7) 0.111(7) O1_4 0.152(4) 0.105(3) 0.094(3) 0.006(2) 0.026(3) 0.041(3) O2_4 0.112(2) 0.0742(19) 0.111(3) 0.0166(19) 0.050(2) 0.0449(18) C24_4 0.175(5) 0.096(3) 0.142(5) 0.029(3) 0.056(4) 0.088(3) C25_4 0.169(7) 0.069(3) 0.226(7) 0.001(4) 0.035(6) 0.055(4) O3_4 0.340(9) 0.136(4) 0.282(10) 0.040(5) 0.069(8) 0.154(5) N1_4 0.257(11) 0.117(5) 0.189(6) -0.022(4) 0.033(6) 0.071(6) C26_4 0.315(7) 0.121(6) 0.291(9) -0.068(7) 0.018(8) 0.066(6) C27_4 0.305(8) 0.200(7) 0.43(3) -0.118(12) -0.005(11) 0.050(7) C28_4 0.253(7) 0.288(10) 0.236(9) -0.150(8) -0.028(7) 0.135(7) C29_4 0.245(5) 0.215(5) 0.185(8) -0.074(4) 0.010(5) 0.168(4) C30_4 0.389(7) 0.203(5) 0.195(9) -0.083(4) -0.036(7) 0.220(5) C31_4 0.394(8) 0.177(5) 0.184(9) -0.062(5) 0.006(7) 0.205(5) C32_4 0.293(8) 0.140(5) 0.202(10) -0.011(5) 0.068(6) 0.141(5) C33_4 0.222(7) 0.144(6) 0.184(9) -0.021(5) 0.034(7) 0.102(5) C34_4 0.221(6) 0.143(5) 0.158(7) -0.045(5) 0.023(5) 0.108(5) Br_4 0.2254(17) 0.1753(15) 0.488(5) -0.068(2) 0.139(2) 0.0856(14) O4_4 0.285(10) 0.420(12) 0.65(5) 0.10(3) 0.09(2) 0.110(12) O5_4 0.42(3) 0.180(8) 0.94(8) -0.11(3) -0.09(4) 0.014(10) C1_5 0.073(3) 0.084(3) 0.078(3) 0.012(2) 0.012(2) 0.027(2) C2_5 0.069(3) 0.083(3) 0.073(3) 0.003(2) 0.002(2) 0.020(2) C3_5 0.091(3) 0.090(3) 0.079(3) 0.004(3) 0.000(3) 0.026(3) C4_5 0.080(3) 0.076(3) 0.085(3) 0.014(2) 0.004(3) 0.027(2) C5_5 0.070(3) 0.065(3) 0.088(3) 0.015(2) -0.001(2) 0.020(2) C6_5 0.067(3) 0.074(3) 0.081(3) 0.021(2) 0.008(2) 0.021(2) C7_5 0.089(3) 0.085(3) 0.104(3) 0.046(2) 0.042(3) 0.040(3) C8_5 0.065(2) 0.082(3) 0.096(3) 0.037(2) 0.022(2) 0.032(2) C9_5 0.063(2) 0.070(3) 0.107(4) 0.029(2) 0.015(2) 0.029(2) C10_5 0.059(2) 0.072(3) 0.110(4) 0.022(2) 0.015(2) 0.027(2) C11_5 0.071(2) 0.080(3) 0.108(4) 0.022(3) 0.014(3) 0.033(2) C12_5 0.066(2) 0.091(3) 0.097(3) 0.035(3) 0.007(2) 0.027(2) C13_5 0.068(2) 0.102(3) 0.097(3) 0.038(2) 0.022(2) 0.046(2) C14_5 0.072(3) 0.123(5) 0.109(4) 0.030(4) -0.008(3) 0.015(3) C15_5 0.061(3) 0.112(5) 0.114(5) 0.002(4) 0.011(3) 0.027(3) C16_5 0.069(3) 0.094(4) 0.167(6) 0.029(3) 0.029(3) 0.043(2) C17_5 0.081(3) 0.094(4) 0.376(16) 0.041(6) 0.054(7) 0.046(3) C18_5 0.220(6) 0.344(8) 0.352(7) 0.241(6) 0.135(7) 0.228(5) C19_5 0.144(6) 0.276(8) 0.449(10) -0.190(9) -0.057(10) 0.140(6) C20_5 0.100(4) 0.075(3) 0.099(4) 0.035(3) 0.006(3) 0.027(3) C21_5 0.115(5) 0.105(5) 0.182(8) 0.061(5) 0.033(5) 0.015(4) C22_5 0.174(6) 0.133(6) 0.125(5) 0.011(4) -0.042(5) 0.081(5) C23_5 0.097(4) 0.090(4) 0.150(5) 0.017(4) -0.004(4) 0.042(3) O1_5 0.0711(18) 0.150(3) 0.141(3) 0.068(3) 0.028(2) 0.0660(19) O2_5 0.116(3) 0.109(2) 0.102(3) 0.031(2) 0.016(2) 0.060(2) C24_5 0.135(5) 0.094(4) 0.197(9) 0.012(5) 0.044(6) 0.043(3) C25_5 0.263(5) 0.138(5) 0.324(15) 0.068(7) 0.172(9) 0.119(4) O3_5 0.382(9) 0.133(5) 0.426(15) 0.045(7) 0.253(9) 0.114(5) N1_5 0.274(4) 0.246(6) 0.373(14) 0.161(7) 0.174(7) 0.207(4) C26_5 0.411(6) 0.337(9) 0.479(7) 0.216(8) 0.266(6) 0.314(6) C27_5 0.573(8) 0.561(13) 0.528(9) 0.310(10) 0.280(9) 0.500(8) C28_5 0.450(8) 0.357(10) 0.538(9) 0.223(8) 0.321(6) 0.336(8) C29_5 0.248(6) 0.166(6) 0.379(8) 0.017(5) 0.198(5) 0.119(5) C30_5 0.131(5) 0.158(5) 0.275(8) -0.018(5) 0.040(6) 0.097(4) C31_5 0.093(5) 0.175(7) 0.228(9) -0.081(5) -0.026(6) 0.048(5) C32_5 0.089(4) 0.297(6) 0.376(8) -0.268(4) -0.058(5) 0.092(5) C33_5 0.061(4) 0.281(6) 0.556(9) -0.324(5) 0.068(5) -0.008(4) C34_5 0.244(10) 0.177(7) 0.639(13) -0.165(6) 0.187(7) 0.055(7) Br_5 0.2888(10) 0.774(2) 0.3305(17) -0.3901(16) -0.1907(12) 0.4102(12) O4_5 0.682(10) 0.97(4) 0.442(12) -0.01(3) 0.212(19) 0.536(19) O5_5 0.283(10) 0.57(3) 0.83(4) -0.03(3) -0.12(2) 0.247(13) C1_6 0.077(3) 0.095(3) 0.082(3) -0.008(3) -0.019(3) 0.030(2) C2_6 0.073(3) 0.106(3) 0.082(4) 0.008(3) 0.003(3) 0.036(2) C3_6 0.069(3) 0.086(3) 0.096(4) -0.013(3) -0.014(3) 0.033(2) C4_6 0.072(3) 0.079(3) 0.095(4) -0.015(2) -0.011(3) 0.031(2) C5_6 0.064(2) 0.081(3) 0.094(4) -0.011(3) -0.006(2) 0.029(2) C6_6 0.071(2) 0.100(3) 0.085(3) -0.028(3) -0.013(2) 0.039(2) C7_6 0.074(3) 0.111(4) 0.128(5) -0.006(4) -0.035(3) 0.024(3) C8_6 0.061(2) 0.088(3) 0.110(4) -0.023(3) -0.030(2) 0.031(2) C9_6 0.072(3) 0.093(3) 0.117(4) -0.039(3) -0.010(3) 0.035(3) C10_6 0.057(2) 0.083(2) 0.102(4) -0.039(2) -0.016(2) 0.027(2) C11_6 0.068(3) 0.093(3) 0.111(4) -0.047(3) -0.028(3) 0.044(2) C12_6 0.069(2) 0.101(3) 0.108(4) -0.047(3) -0.042(2) 0.049(2) C13_6 0.087(3) 0.085(3) 0.123(4) -0.041(3) -0.042(3) 0.045(2) C14_6 0.097(3) 0.120(3) 0.109(4) -0.061(3) -0.047(3) 0.073(3) C15_6 0.099(4) 0.070(3) 0.110(4) -0.028(3) -0.042(3) 0.027(3) C16_6 0.059(3) 0.076(3) 0.131(4) -0.044(3) -0.017(3) 0.018(2) C17_6 0.135(5) 0.100(4) 0.149(5) -0.020(4) 0.011(4) 0.061(4) C18_6 0.116(4) 0.091(4) 0.146(5) -0.061(4) -0.044(4) 0.050(3) C19_6 0.085(3) 0.093(4) 0.188(8) -0.047(5) -0.023(4) 0.043(3) C20_6 0.080(3) 0.083(3) 0.140(5) 0.005(3) -0.017(3) 0.031(3) C21_6 0.142(6) 0.103(5) 0.150(6) 0.007(4) -0.062(5) 0.021(5) C22_6 0.156(5) 0.183(7) 0.214(9) 0.061(6) 0.049(5) 0.122(4) C23_6 0.092(4) 0.076(4) 0.192(8) 0.007(4) -0.026(4) 0.022(3) O1_6 0.123(3) 0.091(2) 0.200(5) -0.057(3) -0.081(3) 0.063(2) O2_6 0.085(2) 0.148(4) 0.118(3) 0.029(3) -0.013(2) 0.047(3) C24_6 0.131(7) 0.217(6) 0.092(4) 0.027(5) -0.032(5) 0.006(6) C25_6 0.135(8) 0.312(6) 0.184(6) 0.132(5) -0.035(7) 0.012(8) O3_6 0.195(8) 0.404(12) 0.205(5) 0.175(5) -0.099(6) -0.076(9) N1_6 0.140(5) 0.311(5) 0.313(9) 0.176(5) -0.010(7) 0.106(5) C26_6 0.213(4) 0.421(6) 0.456(17) 0.264(8) -0.012(9) 0.175(5) C27_6 0.287(6) 0.537(7) 0.73(3) 0.407(13) 0.100(14) 0.280(5) C28_6 0.270(5) 0.310(9) 0.300(14) 0.184(8) 0.146(8) 0.164(5) C29_6 0.184(5) 0.097(5) 0.237(9) 0.063(5) 0.042(5) 0.029(5) C30_6 0.139(5) 0.096(5) 0.199(8) 0.046(5) -0.011(6) 0.004(4) C31_6 0.187(7) 0.123(7) 0.263(9) 0.080(6) 0.036(7) 0.051(6) C32_6 0.127(6) 0.099(5) 0.342(12) 0.099(5) 0.008(6) 0.024(5) C33_6 0.245(7) 0.132(8) 0.260(10) 0.090(6) -0.012(9) 0.038(7) C34_6 0.312(9) 0.249(13) 0.131(7) 0.055(7) 0.047(7) 0.131(9) Br_6 0.1725(18) 0.1726(17) 0.511(6) 0.138(3) 0.063(3) 0.0586(15) O4_6 0.470(17) 0.535(8) 1.24(7) 0.55(2) 0.41(3) 0.361(10) O5_6 0.248(7) 0.597(10) 1.03(5) 0.39(2) 0.084(17) 0.285(7) C1_7 0.053(2) 0.061(2) 0.095(3) -0.004(2) 0.000(2) 0.0261(18) C2_7 0.072(3) 0.067(3) 0.089(3) -0.003(2) 0.001(2) 0.035(2) C3_7 0.063(2) 0.062(2) 0.093(3) 0.000(2) -0.009(2) 0.027(2) C4_7 0.078(3) 0.074(3) 0.091(3) -0.001(2) -0.006(2) 0.045(2) C5_7 0.059(2) 0.064(3) 0.098(3) 0.003(2) -0.001(2) 0.028(2) C6_7 0.051(2) 0.073(3) 0.098(3) -0.006(2) -0.003(2) 0.022(2) C7_7 0.053(2) 0.075(3) 0.098(3) -0.005(3) -0.018(2) 0.023(2) C8_7 0.060(2) 0.070(2) 0.083(3) -0.002(2) -0.006(2) 0.020(2) C9_7 0.060(2) 0.060(2) 0.112(4) -0.005(2) 0.001(2) 0.0307(19) C10_7 0.052(2) 0.075(3) 0.103(3) 0.007(2) -0.001(2) 0.031(2) C11_7 0.0438(19) 0.066(2) 0.114(4) 0.002(2) 0.000(2) 0.0284(18) C12_7 0.047(2) 0.070(2) 0.107(4) -0.012(2) -0.004(2) 0.0225(19) C13_7 0.061(2) 0.078(2) 0.085(3) -0.004(2) 0.002(2) 0.032(2) C14_7 0.049(2) 0.081(3) 0.119(4) -0.014(3) -0.006(3) 0.031(2) C15_7 0.057(2) 0.090(4) 0.182(7) 0.006(4) 0.015(4) 0.039(2) C16_7 0.071(3) 0.094(3) 0.122(4) 0.014(3) 0.026(3) 0.047(2) C17_7 0.082(3) 0.102(4) 0.130(5) 0.018(4) 0.025(3) 0.052(3) C18_7 0.117(5) 0.212(8) 0.107(5) -0.029(5) 0.010(4) 0.058(6) C19_7 0.146(5) 0.122(4) 0.168(7) 0.044(4) 0.062(5) 0.087(4) C20_7 0.071(3) 0.083(3) 0.086(3) 0.000(3) -0.001(3) 0.034(2) C21_7 0.094(4) 0.095(4) 0.115(5) 0.010(3) 0.006(4) 0.039(3) C22_7 0.103(4) 0.090(3) 0.117(5) -0.022(3) -0.010(4) 0.038(3) C23_7 0.092(3) 0.097(4) 0.121(5) 0.022(3) -0.005(3) 0.051(3) O1_7 0.079(2) 0.105(3) 0.107(3) -0.018(2) 0.019(2) 0.026(2) O2_7 0.090(2) 0.068(2) 0.106(3) 0.0017(19) -0.013(2) 0.0260(18) C24_7 0.078(3) 0.106(4) 0.158(5) 0.031(4) -0.008(4) 0.032(3) C25_7 0.091(4) 0.152(6) 0.200(6) 0.089(5) -0.019(4) 0.016(4) O3_7 0.152(5) 0.196(6) 0.363(10) 0.164(6) -0.052(6) 0.037(4) N1_7 0.204(7) 0.208(9) 0.118(4) 0.046(5) 0.011(5) 0.059(6) C26_7 0.452(12) 0.289(10) 0.152(6) 0.106(5) 0.050(7) 0.011(10) C28_7 0.429(13) 0.411(13) 0.265(10) 0.212(6) 0.079(8) 0.008(10) C27_7 0.491(11) 0.445(12) 0.131(6) 0.031(9) 0.096(9) 0.158(9) C29_7 0.142(6) 0.238(7) 0.333(9) 0.197(5) 0.101(5) 0.042(5) C30_7 0.149(6) 0.249(9) 0.432(12) 0.183(7) 0.126(7) 0.106(6) C31_7 0.163(5) 0.409(10) 0.386(14) 0.172(8) 0.073(7) 0.205(6) C32_7 0.243(7) 0.204(5) 0.341(8) 0.239(5) 0.158(5) 0.093(5) C33_7 0.214(4) 0.181(4) 0.546(10) 0.260(4) 0.276(5) 0.166(3) C34_7 0.170(8) 0.234(8) 0.574(13) 0.276(6) 0.108(8) 0.113(6) Br_7 0.1358(10) 0.1336(9) 0.2269(17) 0.0646(11) 0.0132(10) 0.0546(8) O4_7 0.812(13) 0.563(19) 0.89(7) -0.13(2) -0.03(3) 0.363(15) O5_7 0.60(3) 0.50(4) 0.362(19) -0.05(2) -0.136(17) 0.09(2) C1_8 0.077(3) 0.079(3) 0.091(3) -0.008(2) 0.007(3) 0.045(2) C2_8 0.060(3) 0.062(2) 0.108(3) -0.002(2) 0.014(3) 0.022(2) C3_8 0.074(3) 0.060(2) 0.097(3) -0.013(2) 0.014(3) 0.018(2) C4_8 0.062(2) 0.078(3) 0.086(3) -0.015(2) 0.008(2) 0.031(2) C5_8 0.079(3) 0.070(2) 0.093(3) -0.010(2) -0.006(3) 0.042(2) C6_8 0.073(2) 0.077(2) 0.081(3) -0.012(2) -0.001(2) 0.044(2) C7_8 0.121(3) 0.081(3) 0.102(4) 0.000(2) 0.020(3) 0.068(2) C8_8 0.109(3) 0.071(2) 0.087(3) -0.010(2) -0.004(3) 0.057(2) C9_8 0.070(2) 0.058(2) 0.106(4) -0.008(2) -0.011(2) 0.0363(19) C10_8 0.072(2) 0.063(2) 0.096(3) -0.010(2) -0.012(2) 0.0410(19) C11_8 0.079(3) 0.070(3) 0.104(4) -0.014(2) -0.016(3) 0.042(2) C12_8 0.096(3) 0.087(3) 0.090(3) -0.028(2) -0.018(3) 0.066(2) C13_8 0.100(2) 0.104(3) 0.079(3) -0.010(2) -0.007(2) 0.078(2) C14_8 0.103(3) 0.102(3) 0.106(4) -0.039(3) -0.045(3) 0.069(3) C15_8 0.125(3) 0.117(3) 0.133(6) 0.008(4) 0.000(4) 0.094(3) C16_8 0.071(3) 0.066(3) 0.101(4) -0.008(2) -0.012(2) 0.027(2) C17_8 0.082(3) 0.075(3) 0.124(5) 0.017(3) 0.011(3) 0.047(2) C18_8 0.083(3) 0.100(4) 0.127(5) 0.013(4) -0.031(3) 0.025(3) C19_8 0.114(3) 0.105(4) 0.106(4) -0.002(3) -0.007(3) 0.073(3) C20_8 0.086(3) 0.075(3) 0.096(3) -0.003(2) 0.019(3) 0.035(2) C21_8 0.112(6) 0.075(4) 0.090(6) -0.015(4) 0.020(5) 0.039(4) C22_8 0.103(5) 0.065(4) 0.159(10) 0.035(6) 0.034(6) 0.032(4) C23_8 0.140(5) 0.173(9) 0.104(7) -0.006(7) 0.003(6) 0.103(6) C35_8 0.094(6) 0.141(9) 0.079(7) -0.020(9) 0.004(6) 0.060(7) C36_8 0.174(12) 0.114(6) 0.072(8) 0.004(6) 0.016(10) 0.089(6) C37_8 0.092(5) 0.103(8) 0.079(8) -0.025(7) 0.009(6) 0.048(6) C24_8 0.167(5) 0.097(4) 0.142(5) 0.009(4) 0.053(4) 0.078(4) C25_8 0.193(5) 0.095(4) 0.165(6) 0.035(4) 0.079(4) 0.077(4) O1_8 0.157(3) 0.135(2) 0.086(3) -0.0118(19) -0.018(2) 0.115(2) O2_8 0.121(3) 0.068(2) 0.094(2) 0.0004(18) 0.020(2) 0.0461(19) O3_8 0.318(5) 0.178(5) 0.298(7) 0.098(5) 0.222(5) 0.163(4) N1_8 0.275(6) 0.117(4) 0.106(4) 0.009(3) 0.034(4) 0.110(4) C26_8 0.351(11) 0.187(5) 0.094(5) -0.007(4) 0.005(5) 0.168(6) C27_8 0.61(2) 0.223(7) 0.161(9) -0.068(6) -0.131(11) 0.200(12) C28_8 0.235(8) 0.133(5) 0.121(6) 0.007(4) -0.037(6) 0.095(5) C29_8 0.161(4) 0.095(3) 0.097(4) 0.032(3) 0.004(3) 0.069(3) C30_8 0.134(4) 0.107(4) 0.119(5) 0.038(3) 0.008(3) 0.064(3) C31_8 0.131(4) 0.122(4) 0.106(4) 0.027(3) 0.019(4) 0.074(4) C32_8 0.113(3) 0.102(4) 0.120(5) 0.041(3) 0.022(3) 0.063(3) C33_8 0.138(4) 0.108(4) 0.136(6) 0.018(4) 0.003(4) 0.079(3) C34_8 0.154(4) 0.116(5) 0.114(5) 0.029(3) 0.026(4) 0.076(4) Br_8 0.1765(12) 0.1218(9) 0.1534(11) 0.0023(8) -0.0308(10) 0.0645(8) O4_8 0.50(2) 0.331(11) 0.138(7) -0.007(8) -0.098(10) 0.135(17) O5_8 0.87(5) 0.243(8) 0.184(10) -0.071(8) -0.169(18) 0.125(16) K1_9 0.237(8) 0.426(13) 1.14(4) 0.440(18) -0.184(15) -0.113(9) K2_9 0.189(9) 0.104(6) 0.166(8) -0.017(5) -0.086(7) 0.044(6) K1_10 0.851(14) 0.267(6) 0.369(8) 0.152(5) 0.416(9) 0.324(8) K2_10 0.185(6) 0.247(8) 0.235(9) 0.092(7) 0.084(6) 0.126(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1_1 C2_1 1.382(6) . ? C1_1 O2_1 1.384(6) . ? C1_1 C6_1 1.398(6) . ? C2_1 C3_1 1.378(6) . ? C2_1 C14_3 1.576(8) 2_655 ? C3_1 C4_1 1.379(6) . ? C4_1 C5_1 1.389(6) . ? C4_1 C20_1 1.529(8) . ? C5_1 C6_1 1.382(6) . ? C6_1 C7_1 1.552(7) . ? C7_1 C8_1 1.503(7) . ? C8_1 C13_1 1.381(6) . ? C8_1 C9_1 1.383(7) . ? C9_1 C10_1 1.394(6) . ? C10_1 C11_1 1.377(6) . ? C10_1 C16_1 1.525(8) . ? C11_1 C12_1 1.387(6) . ? C12_1 C13_1 1.402(6) . ? C12_1 C14_1 1.550(7) . ? C13_1 O1_1 1.387(7) . ? C14_1 C2_2 1.513(7) . ? C15_1 O1_1 1.432(7) . ? C16_1 C19_1 1.551(9) . ? C16_1 C17_1 1.562(8) . ? C16_1 C18_1 1.562(9) . ? C20_1 C21_1 1.540(10) . ? C20_1 C23_1 1.488(10) . ? C20_1 C22_1 1.575(12) . ? C24_1 O2_1 1.431(8) . ? C24_1 C25_1 1.491(10) . ? C25_1 O3_1 1.214(10) . ? C25_1 N1_1 1.380(12) . ? O3_1 K2_9 2.743(13) . ? O3_1 K1_9 2.830(13) . ? N1_1 C26_1 1.477(11) . ? C26_1 C27_1 1.486(13) . ? C26_1 C28_1 1.514(12) . ? C27_1 O5_1 1.270(15) . ? C27_1 O4_1 1.264(15) . ? C28_1 C29_1 1.521(6) . ? C29_1 C34_1 1.384(7) . ? C29_1 C30_1 1.382(7) . ? C30_1 C31_1 1.383(7) . ? C31_1 C32_1 1.380(6) . ? C32_1 C33_1 1.375(7) . ? C32_1 Br_1 1.885(6) . ? C33_1 C34_1 1.385(7) . ? C1_2 C2_2 1.387(7) . ? C1_2 O2_2 1.399(6) . ? C1_2 C6_2 1.400(6) . ? C2_2 C3_2 1.379(6) . ? C3_2 C4_2 1.389(6) . ? C4_2 C5_2 1.369(7) . ? C4_2 C20_2 1.542(8) . ? C5_2 C6_2 1.384(6) . ? C6_2 C7_2 1.538(8) . ? C7_2 C8_2 1.531(8) . ? C8_2 C13_2 1.383(6) . ? C8_2 C9_2 1.389(6) . ? C9_2 C10_2 1.390(6) . ? C10_2 C11_2 1.383(6) . ? C10_2 C16_2 1.518(7) . ? C11_2 C12_2 1.401(6) . ? C12_2 C13_2 1.387(6) . ? C12_2 C14_2 1.514(8) . ? C13_2 O1_2 1.388(6) . ? C14_2 C2_3 1.546(8) 2_655 ? C15_2 O1_2 1.472(8) . ? C16_2 C18_2 1.516(12) . ? C16_2 C19_2 1.520(11) . ? C16_2 C17_2 1.555(10) . ? C20_2 C23_2 1.497(10) . ? C20_2 C22_2 1.511(10) . ? C20_2 C21_2 1.536(10) . ? O2_2 C24_2 1.437(8) . ? C24_2 C25_2 1.469(9) . ? C25_2 O3_2 1.230(10) . ? C25_2 N1_2 1.330(10) . ? O3_2 K1_10 2.570(11) . ? N1_2 C26_2 1.472(10) . ? C26_2 C27_2 1.502(13) . ? C26_2 C28_2 1.520(12) . ? C27_2 O4_2 1.253(14) . ? C27_2 O5_2 1.230(11) . ? C28_2 C29_2 1.524(7) . ? C29_2 C34_2 1.378(7) . ? C29_2 C30_2 1.381(7) . ? C30_2 C31_2 1.381(7) . ? C31_2 C32_2 1.383(6) . ? C32_2 C33_2 1.380(7) . ? C32_2 Br_2 1.874(5) . ? C33_2 C34_2 1.386(7) . ? C1_3 C6_3 1.365(6) . ? C1_3 C2_3 1.361(6) . ? C1_3 O2_3 1.424(6) . ? C2_3 C3_3 1.390(6) . ? C2_3 C14_2 1.546(8) 3_665 ? C3_3 C4_3 1.393(6) . ? C4_3 C5_3 1.386(7) . ? C4_3 C20_3 1.508(8) . ? C5_3 C6_3 1.364(6) . ? C6_3 C7_3 1.520(8) . ? C7_3 C8_3 1.546(8) . ? C8_3 C13_3 1.375(7) . ? C8_3 C9_3 1.398(7) . ? C9_3 C10_3 1.375(6) . ? C10_3 C11_3 1.377(7) . ? C10_3 C16_3 1.542(8) . ? C11_3 C12_3 1.390(6) . ? C12_3 C13_3 1.389(7) . ? C12_3 C14_3 1.532(9) . ? C13_3 O1_3 1.388(7) . ? C14_3 C2_1 1.576(8) 3_665 ? C15_3 O1_3 1.439(8) . ? C16_3 C17_3 1.519(9) . ? C16_3 C18_3 1.539(10) . ? C16_3 C19_3 1.517(9) . ? C20_3 C23_3 1.489(13) . ? C20_3 C22_3 1.521(11) . ? C20_3 C21_3 1.535(13) . ? O2_3 C24_3 1.361(3) . ? C24_3 C25_3 1.499(9) . ? C25_3 O3_3 1.211(9) . ? C25_3 N1_3 1.365(12) . ? O3_3 K1_9 2.824(11) . ? N1_3 C26_3 1.460(3) . ? C26_3 C27_3 1.507(3) . ? C26_3 C28_3 1.531(3) . ? C27_3 O4_3 1.256(14) . ? C27_3 O5_3 1.312(12) . ? C28_3 C29_3 1.523(6) . ? C29_3 C34_3 1.373(7) . ? C29_3 C30_3 1.385(7) . ? C30_3 C31_3 1.378(7) . ? C31_3 C32_3 1.382(7) . ? C32_3 C33_3 1.389(7) . ? C32_3 Br_3 1.864(6) . ? C33_3 C34_3 1.381(7) . ? C1_4 C6_4 1.389(6) . ? C1_4 C2_4 1.385(6) . ? C1_4 O2_4 1.385(6) . ? C2_4 C3_4 1.377(6) . ? C2_4 C14_6 1.546(8) 2_655 ? C3_4 C4_4 1.380(7) . ? C4_4 C5_4 1.382(6) . ? C4_4 C20_4 1.535(8) . ? C5_4 C6_4 1.367(6) . ? C6_4 C7_4 1.538(7) . ? C7_4 C8_4 1.550(8) . ? C8_4 C13_4 1.387(7) . ? C8_4 C9_4 1.388(6) . ? C9_4 C10_4 1.389(7) . ? C10_4 C11_4 1.379(6) . ? C10_4 C16_4 1.558(8) . ? C11_4 C12_4 1.400(7) . ? C12_4 C13_4 1.390(7) . ? C12_4 C14_4 1.512(9) . ? C13_4 O1_4 1.412(8) . ? C14_4 C2_5 1.555(9) 2_655 ? C15_4 O1_4 1.463(8) . ? C16_4 C17_4 1.508(10) . ? C16_4 C18_4 1.534(10) . ? C16_4 C19_4 1.578(10) . ? C20_4 C23_4 1.502(11) . ? C20_4 C21_4 1.524(12) . ? C20_4 C22_4 1.559(11) . ? O2_4 C24_4 1.373(9) . ? C24_4 C25_4 1.498(10) . ? C25_4 O3_4 1.214(11) . ? C25_4 N1_4 1.376(13) . ? O3_4 K2_10 2.768(15) . ? O3_4 K1_10 2.916(15) . ? N1_4 C26_4 1.467(13) . ? C26_4 C27_4 1.509(13) . ? C26_4 C28_4 1.496(12) . ? C27_4 O4_4 1.251(17) . ? C27_4 O5_4 1.271(15) . ? C28_4 C29_4 1.517(6) . ? C29_4 C34_4 1.380(7) . ? C29_4 C30_4 1.386(7) . ? C30_4 C31_4 1.373(6) . ? C31_4 C32_4 1.385(7) . ? C32_4 C33_4 1.382(7) . ? C32_4 Br_4 1.875(6) . ? C33_4 C34_4 1.381(6) . ? C1_5 C6_5 1.363(7) . ? C1_5 C2_5 1.405(6) . ? C1_5 O2_5 1.377(8) . ? C2_5 C3_5 1.378(7) . ? C2_5 C14_4 1.555(9) 3_665 ? C3_5 C4_5 1.382(7) . ? C4_5 C5_5 1.392(6) . ? C4_5 C20_5 1.523(9) . ? C5_5 C6_5 1.388(7) . ? C6_5 C7_5 1.536(7) . ? C7_5 C8_5 1.513(8) . ? C8_5 C13_5 1.382(6) . ? C8_5 C9_5 1.379(6) . ? C9_5 C10_5 1.388(7) . ? C10_5 C11_5 1.384(6) . ? C10_5 C16_5 1.536(8) . ? C11_5 C12_5 1.379(7) . ? C12_5 C13_5 1.378(7) . ? C12_5 C14_5 1.497(8) . ? C13_5 O1_5 1.358(7) . ? C14_5 C2_6 1.553(9) . ? C15_5 O1_5 1.443(8) . ? C16_5 C17_5 1.501(9) . ? C16_5 C19_5 1.525(13) . ? C16_5 C18_5 1.550(12) . ? C20_5 C23_5 1.536(10) . ? C20_5 C21_5 1.551(9) . ? C20_5 C22_5 1.561(10) . ? O2_5 C24_5 1.387(9) . ? C24_5 C25_5 1.525(13) . ? C25_5 O3_5 1.207(12) . ? C25_5 N1_5 1.340(12) . ? O3_5 K1_10 2.903(17) . ? O3_5 K2_10 3.121(17) . ? N1_5 C26_5 1.481(13) . ? C26_5 C27_5 1.524(14) . ? C26_5 C28_5 1.522(12) . ? C27_5 O4_5 1.277(15) . ? C27_5 O5_5 1.270(13) . ? C28_5 C29_5 1.520(7) . ? C29_5 C30_5 1.378(6) . ? C29_5 C34_5 1.381(7) . ? C30_5 C31_5 1.379(7) . ? C31_5 C32_5 1.384(6) . ? C32_5 C33_5 1.377(6) . ? C32_5 Br_5 1.869(6) . ? C33_5 C34_5 1.387(7) . ? C1_6 C6_6 1.383(6) . ? C1_6 C2_6 1.383(6) . ? C1_6 O2_6 1.395(8) . ? C2_6 C3_6 1.371(7) . ? C3_6 C4_6 1.389(6) . ? C4_6 C5_6 1.391(6) . ? C4_6 C20_6 1.525(9) . ? C5_6 C6_6 1.376(7) . ? C6_6 C7_6 1.549(8) . ? C7_6 C8_6 1.510(9) . ? C8_6 C13_6 1.391(7) . ? C8_6 C9_6 1.396(7) . ? C9_6 C10_6 1.380(7) . ? C10_6 C11_6 1.384(7) . ? C10_6 C16_6 1.545(8) . ? C11_6 C12_6 1.401(6) . ? C12_6 C13_6 1.373(7) . ? C12_6 C14_6 1.529(8) . ? C13_6 O1_6 1.381(8) . ? C14_6 C2_4 1.546(8) 3_665 ? C15_6 O1_6 1.464(7) . ? C16_6 C17_6 1.484(10) . ? C16_6 C18_6 1.540(9) . ? C16_6 C19_6 1.560(9) . ? C20_6 C21_6 1.514(10) . ? C20_6 C23_6 1.531(9) . ? C20_6 C22_6 1.545(11) . ? O2_6 C24_6 1.446(10) . ? C24_6 C25_6 1.499(13) . ? C25_6 O3_6 1.172(12) . ? C25_6 N1_6 1.378(14) . ? O3_6 K1_9 3.17(2) . ? N1_6 C26_6 1.466(13) . ? C26_6 C28_6 1.457(11) . ? C26_6 C27_6 1.532(14) . ? C26_6 K1_9 3.65(3) . ? C27_6 O4_6 1.248(15) . ? C27_6 O5_6 1.249(13) . ? C28_6 C29_6 1.516(7) . ? C29_6 C30_6 1.379(7) . ? C29_6 C34_6 1.388(7) . ? C30_6 C31_6 1.388(7) . ? C31_6 C32_6 1.385(7) . ? C32_6 C33_6 1.381(7) . ? C32_6 Br_6 1.874(6) . ? C33_6 C34_6 1.375(7) . ? O5_6 K1_9 3.89(4) . ? C1_7 C6_7 1.386(6) . ? C1_7 C2_7 1.396(6) . ? C1_7 O2_7 1.393(7) . ? C2_7 C3_7 1.387(6) . ? C2_7 C14_7 1.539(8) 3_665 ? C3_7 C4_7 1.380(6) . ? C4_7 C5_7 1.399(6) . ? C4_7 C20_7 1.550(8) . ? C5_7 C6_7 1.392(6) . ? C6_7 C7_7 1.536(7) . ? C7_7 C8_7 1.534(7) . ? C8_7 C13_7 1.389(7) . ? C8_7 C9_7 1.392(6) . ? C9_7 C10_7 1.388(6) . ? C10_7 C11_7 1.389(6) . ? C10_7 C16_7 1.520(8) . ? C11_7 C12_7 1.383(6) . ? C12_7 C13_7 1.378(6) . ? C12_7 C14_7 1.538(8) . ? C13_7 O1_7 1.378(7) . ? C14_7 C2_7 1.539(8) 2_655 ? C15_7 O1_7 1.415(8) . ? C16_7 C19_7 1.513(10) . ? C16_7 C17_7 1.500(9) . ? C16_7 C18_7 1.627(10) . ? C20_7 C23_7 1.524(9) . ? C20_7 C22_7 1.535(9) . ? C20_7 C21_7 1.518(8) . ? O2_7 C24_7 1.370(9) . ? C24_7 C25_7 1.497(11) . ? C25_7 O3_7 1.231(11) . ? C25_7 N1_7 1.339(13) . ? O3_7 K2_9 2.564(15) . ? N1_7 C26_7 1.503(12) . ? C26_7 C27_7 1.475(13) . ? C26_7 C28_7 1.520(12) . ? C28_7 C29_7 1.518(7) . ? C27_7 O4_7 1.260(16) . ? C27_7 O5_7 1.307(15) . ? C29_7 C34_7 1.376(7) . ? C29_7 C30_7 1.392(7) . ? C30_7 C31_7 1.366(7) . ? C31_7 C32_7 1.397(7) . ? C32_7 C33_7 1.355(7) . ? C32_7 Br_7 1.878(6) . ? C33_7 C34_7 1.405(7) . ? O5_7 K1_9 2.88(4) . ? C1_8 C2_8 1.396(6) . ? C1_8 C6_8 1.383(6) . ? C1_8 O2_8 1.408(7) . ? C2_8 C3_8 1.377(7) . ? C2_8 C14_8 1.469(9) 2_655 ? C3_8 C4_8 1.383(6) . ? C4_8 C5_8 1.416(6) . ? C4_8 C20_8 1.538(7) . ? C5_8 C6_8 1.398(6) . ? C6_8 C7_8 1.509(7) . ? C7_8 C8_8 1.487(7) . ? C8_8 C13_8 1.390(6) . ? C8_8 C9_8 1.408(6) . ? C9_8 C10_8 1.406(6) . ? C10_8 C11_8 1.398(6) . ? C10_8 C16_8 1.519(8) . ? C11_8 C12_8 1.403(6) . ? C12_8 C13_8 1.386(6) . ? C12_8 C14_8 1.524(7) . ? C13_8 O1_8 1.388(7) . ? C14_8 C2_8 1.470(9) 3_665 ? C15_8 O1_8 1.435(8) . ? C16_8 C17_8 1.514(8) . ? C16_8 C18_8 1.519(8) . ? C16_8 C19_8 1.552(9) . ? C20_8 C23_8 1.509(12) . ? C20_8 C36_8 1.537(6) . ? C20_8 C37_8 1.536(6) . ? C20_8 C22_8 1.532(10) . ? C20_8 C35_8 1.542(6) . ? C20_8 C21_8 1.584(10) . ? C24_8 O2_8 1.392(9) . ? C24_8 C25_8 1.533(11) . ? C25_8 O3_8 1.226(10) . ? C25_8 N1_8 1.320(11) . ? O3_8 K2_10 2.795(13) . ? N1_8 C26_8 1.487(10) . ? C26_8 C27_8 1.504(10) . ? C26_8 C28_8 1.516(11) . ? C27_8 O5_8 1.248(13) . ? C27_8 O4_8 1.265(13) . ? C28_8 C29_8 1.515(6) . ? C29_8 C34_8 1.379(6) . ? C29_8 C30_8 1.381(6) . ? C30_8 C31_8 1.369(6) . ? C31_8 C32_8 1.388(6) . ? C32_8 C33_8 1.380(6) . ? C32_8 Br_8 1.874(5) . ? C33_8 C34_8 1.381(6) . ? K2_9 O_11 2.94(2) . ? C_11 O_11 1.414(14) . ? C_12 O_12 1.439(19) . ? C_13 O_13 1.451(19) . ? C_14 O_14 1.447(19) . ? C_15 O_15 1.455(17) . ? C_16 O_16 1.469(17) . ? C_17 O_17 1.453(17) . ? 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 C2_1 C1_1 O2_1 120.1(4) . . ? C2_1 C1_1 C6_1 119.7(4) . . ? O2_1 C1_1 C6_1 120.2(4) . . ? C1_1 C2_1 C3_1 121.2(5) . . ? C1_1 C2_1 C14_3 119.8(4) . 2_655 ? C3_1 C2_1 C14_3 119.1(5) . 2_655 ? C2_1 C3_1 C4_1 120.1(5) . . ? C3_1 C4_1 C5_1 118.6(4) . . ? C3_1 C4_1 C20_1 121.7(5) . . ? C5_1 C4_1 C20_1 119.7(5) . . ? C6_1 C5_1 C4_1 122.3(5) . . ? C5_1 C6_1 C1_1 118.2(4) . . ? C5_1 C6_1 C7_1 123.1(5) . . ? C1_1 C6_1 C7_1 118.7(4) . . ? C8_1 C7_1 C6_1 112.5(4) . . ? C13_1 C8_1 C9_1 119.3(4) . . ? C13_1 C8_1 C7_1 120.6(5) . . ? C9_1 C8_1 C7_1 120.1(5) . . ? C10_1 C9_1 C8_1 122.2(5) . . ? C9_1 C10_1 C11_1 117.2(5) . . ? C9_1 C10_1 C16_1 123.5(5) . . ? C11_1 C10_1 C16_1 119.4(4) . . ? C12_1 C11_1 C10_1 122.3(4) . . ? C11_1 C12_1 C13_1 119.0(4) . . ? C11_1 C12_1 C14_1 121.3(4) . . ? C13_1 C12_1 C14_1 119.7(5) . . ? O1_1 C13_1 C8_1 121.9(4) . . ? O1_1 C13_1 C12_1 118.2(4) . . ? C8_1 C13_1 C12_1 119.9(5) . . ? C12_1 C14_1 C2_2 112.2(4) . . ? C10_1 C16_1 C19_1 113.0(5) . . ? C10_1 C16_1 C17_1 109.0(5) . . ? C19_1 C16_1 C17_1 108.7(6) . . ? C10_1 C16_1 C18_1 110.0(5) . . ? C19_1 C16_1 C18_1 108.8(6) . . ? C17_1 C16_1 C18_1 107.2(5) . . ? C4_1 C20_1 C21_1 113.3(6) . . ? C4_1 C20_1 C23_1 110.5(5) . . ? C21_1 C20_1 C23_1 110.6(7) . . ? C4_1 C20_1 C22_1 109.7(6) . . ? C21_1 C20_1 C22_1 105.7(9) . . ? C23_1 C20_1 C22_1 106.7(8) . . ? O2_1 C24_1 C25_1 111.1(7) . . ? O3_1 C25_1 N1_1 126.9(10) . . ? O3_1 C25_1 C24_1 120.2(10) . . ? N1_1 C25_1 C24_1 112.5(7) . . ? C13_1 O1_1 C15_1 114.2(4) . . ? C1_1 O2_1 C24_1 110.6(5) . . ? C25_1 O3_1 K2_9 158.7(9) . . ? C25_1 O3_1 K1_9 152.5(12) . . ? K2_9 O3_1 K1_9 37.7(7) . . ? C25_1 N1_1 C26_1 113.0(8) . . ? N1_1 C26_1 C27_1 106.3(8) . . ? N1_1 C26_1 C28_1 110.2(7) . . ? C27_1 C26_1 C28_1 115.3(9) . . ? O5_1 C27_1 O4_1 123.7(18) . . ? O5_1 C27_1 C26_1 112.1(11) . . ? O4_1 C27_1 C26_1 123.8(17) . . ? C29_1 C28_1 C26_1 116.0(7) . . ? C34_1 C29_1 C30_1 118.7(5) . . ? C34_1 C29_1 C28_1 120.5(5) . . ? C30_1 C29_1 C28_1 120.8(5) . . ? C31_1 C30_1 C29_1 121.0(5) . . ? C30_1 C31_1 C32_1 119.7(5) . . ? C33_1 C32_1 C31_1 119.9(5) . . ? C33_1 C32_1 Br_1 119.7(4) . . ? C31_1 C32_1 Br_1 120.2(5) . . ? C32_1 C33_1 C34_1 120.1(5) . . ? C29_1 C34_1 C33_1 120.6(5) . . ? C2_2 C1_2 O2_2 119.6(4) . . ? C2_2 C1_2 C6_2 121.2(4) . . ? O2_2 C1_2 C6_2 119.2(4) . . ? C1_2 C2_2 C3_2 118.3(4) . . ? C1_2 C2_2 C14_1 121.3(4) . . ? C3_2 C2_2 C14_1 120.3(5) . . ? C4_2 C3_2 C2_2 122.0(5) . . ? C3_2 C4_2 C5_2 118.2(5) . . ? C3_2 C4_2 C20_2 120.9(5) . . ? C5_2 C4_2 C20_2 120.9(5) . . ? C6_2 C5_2 C4_2 122.3(5) . . ? C5_2 C6_2 C1_2 118.0(5) . . ? C5_2 C6_2 C7_2 122.0(4) . . ? C1_2 C6_2 C7_2 120.0(4) . . ? C6_2 C7_2 C8_2 113.2(4) . . ? C13_2 C8_2 C9_2 119.1(5) . . ? C13_2 C8_2 C7_2 120.5(4) . . ? C9_2 C8_2 C7_2 120.4(5) . . ? C8_2 C9_2 C10_2 122.0(5) . . ? C11_2 C10_2 C9_2 117.4(4) . . ? C11_2 C10_2 C16_2 119.8(5) . . ? C9_2 C10_2 C16_2 122.7(5) . . ? C10_2 C11_2 C12_2 122.0(5) . . ? C11_2 C12_2 C13_2 118.6(5) . . ? C11_2 C12_2 C14_2 121.0(5) . . ? C13_2 C12_2 C14_2 120.4(4) . . ? C8_2 C13_2 C12_2 120.7(4) . . ? C8_2 C13_2 O1_2 121.0(4) . . ? C12_2 C13_2 O1_2 118.0(4) . . ? C12_2 C14_2 C2_3 112.5(4) . 2_655 ? C18_2 C16_2 C10_2 111.1(6) . . ? C18_2 C16_2 C19_2 111.1(9) . . ? C10_2 C16_2 C19_2 110.3(6) . . ? C18_2 C16_2 C17_2 106.5(8) . . ? C10_2 C16_2 C17_2 110.1(5) . . ? C19_2 C16_2 C17_2 107.6(8) . . ? C23_2 C20_2 C4_2 109.5(5) . . ? C23_2 C20_2 C22_2 107.2(6) . . ? C4_2 C20_2 C22_2 113.2(5) . . ? C23_2 C20_2 C21_2 108.3(7) . . ? C4_2 C20_2 C21_2 107.1(6) . . ? C22_2 C20_2 C21_2 111.4(7) . . ? C13_2 O1_2 C15_2 112.5(5) . . ? C1_2 O2_2 C24_2 113.9(4) . . ? O2_2 C24_2 C25_2 112.6(6) . . ? O3_2 C25_2 N1_2 124.0(8) . . ? O3_2 C25_2 C24_2 121.7(8) . . ? N1_2 C25_2 C24_2 114.1(7) . . ? C25_2 O3_2 K1_10 170.5(8) . . ? C25_2 N1_2 C26_2 116.8(8) . . ? N1_2 C26_2 C27_2 111.5(8) . . ? N1_2 C26_2 C28_2 110.7(8) . . ? C27_2 C26_2 C28_2 116.5(8) . . ? O4_2 C27_2 O5_2 111.9(11) . . ? O4_2 C27_2 C26_2 120.7(9) . . ? O5_2 C27_2 C26_2 127.3(11) . . ? C26_2 C28_2 C29_2 119.4(6) . . ? C34_2 C29_2 C30_2 119.4(5) . . ? C34_2 C29_2 C28_2 120.7(6) . . ? C30_2 C29_2 C28_2 119.9(6) . . ? C31_2 C30_2 C29_2 120.4(5) . . ? C30_2 C31_2 C32_2 119.7(5) . . ? C33_2 C32_2 C31_2 120.4(5) . . ? C33_2 C32_2 Br_2 121.3(4) . . ? C31_2 C32_2 Br_2 118.4(4) . . ? C32_2 C33_2 C34_2 119.3(5) . . ? C29_2 C34_2 C33_2 120.8(6) . . ? C6_3 C1_3 C2_3 124.3(4) . . ? C6_3 C1_3 O2_3 119.9(4) . . ? C2_3 C1_3 O2_3 115.8(4) . . ? C3_3 C2_3 C1_3 117.4(5) . . ? C3_3 C2_3 C14_2 118.2(5) . 3_665 ? C1_3 C2_3 C14_2 124.3(4) . 3_665 ? C2_3 C3_3 C4_3 121.2(5) . . ? C5_3 C4_3 C3_3 117.2(5) . . ? C5_3 C4_3 C20_3 120.0(5) . . ? C3_3 C4_3 C20_3 122.7(5) . . ? C6_3 C5_3 C4_3 123.2(5) . . ? C5_3 C6_3 C1_3 116.7(5) . . ? C5_3 C6_3 C7_3 124.2(5) . . ? C1_3 C6_3 C7_3 119.0(5) . . ? C6_3 C7_3 C8_3 111.8(5) . . ? C13_3 C8_3 C9_3 120.0(5) . . ? C13_3 C8_3 C7_3 119.0(5) . . ? C9_3 C8_3 C7_3 121.0(6) . . ? C10_3 C9_3 C8_3 122.6(6) . . ? C11_3 C10_3 C9_3 115.5(5) . . ? C11_3 C10_3 C16_3 120.7(5) . . ? C9_3 C10_3 C16_3 123.8(5) . . ? C10_3 C11_3 C12_3 124.1(5) . . ? C13_3 C12_3 C11_3 118.6(5) . . ? C13_3 C12_3 C14_3 121.4(5) . . ? C11_3 C12_3 C14_3 120.1(5) . . ? O1_3 C13_3 C8_3 123.9(5) . . ? O1_3 C13_3 C12_3 116.9(6) . . ? C8_3 C13_3 C12_3 119.1(5) . . ? C12_3 C14_3 C2_1 110.0(4) . 3_665 ? C17_3 C16_3 C10_3 109.1(5) . . ? C17_3 C16_3 C18_3 109.4(5) . . ? C10_3 C16_3 C18_3 112.7(5) . . ? C17_3 C16_3 C19_3 109.8(6) . . ? C10_3 C16_3 C19_3 108.8(5) . . ? C18_3 C16_3 C19_3 107.0(6) . . ? C4_3 C20_3 C23_3 106.9(8) . . ? C4_3 C20_3 C22_3 111.2(6) . . ? C23_3 C20_3 C22_3 111.9(10) . . ? C4_3 C20_3 C21_3 110.8(8) . . ? C23_3 C20_3 C21_3 108.7(14) . . ? C22_3 C20_3 C21_3 107.4(10) . . ? C13_3 O1_3 C15_3 112.0(5) . . ? C24_3 O2_3 C1_3 121.3(4) . . ? O2_3 C24_3 C25_3 111.7(5) . . ? O3_3 C25_3 N1_3 124.5(8) . . ? O3_3 C25_3 C24_3 120.6(9) . . ? N1_3 C25_3 C24_3 114.8(6) . . ? C25_3 O3_3 K1_9 152.1(9) . . ? C25_3 N1_3 C26_3 109.4(5) . . ? N1_3 C26_3 C27_3 107.9(3) . . ? N1_3 C26_3 C28_3 114.4(3) . . ? C27_3 C26_3 C28_3 113.6(3) . . ? O4_3 C27_3 O5_3 118.6(12) . . ? O4_3 C27_3 C26_3 125.6(10) . . ? O5_3 C27_3 C26_3 115.8(9) . . ? C29_3 C28_3 C26_3 113.2(4) . . ? C34_3 C29_3 C30_3 118.2(5) . . ? C34_3 C29_3 C28_3 122.0(5) . . ? C30_3 C29_3 C28_3 119.8(5) . . ? C29_3 C30_3 C31_3 120.8(6) . . ? C30_3 C31_3 C32_3 120.0(5) . . ? C31_3 C32_3 C33_3 119.7(5) . . ? C31_3 C32_3 Br_3 120.5(4) . . ? C33_3 C32_3 Br_3 119.8(5) . . ? C34_3 C33_3 C32_3 119.0(6) . . ? C29_3 C34_3 C33_3 121.7(5) . . ? C6_4 C1_4 C2_4 119.6(4) . . ? C6_4 C1_4 O2_4 121.6(4) . . ? C2_4 C1_4 O2_4 118.8(4) . . ? C3_4 C2_4 C1_4 119.5(5) . . ? C3_4 C2_4 C14_6 121.2(5) . 2_655 ? C1_4 C2_4 C14_6 119.3(4) . 2_655 ? C4_4 C3_4 C2_4 121.8(5) . . ? C5_4 C4_4 C3_4 117.5(5) . . ? C5_4 C4_4 C20_4 121.7(5) . . ? C3_4 C4_4 C20_4 120.8(5) . . ? C4_4 C5_4 C6_4 122.2(5) . . ? C1_4 C6_4 C5_4 119.4(4) . . ? C1_4 C6_4 C7_4 117.8(4) . . ? C5_4 C6_4 C7_4 122.8(5) . . ? C6_4 C7_4 C8_4 111.5(5) . . ? C13_4 C8_4 C9_4 119.0(5) . . ? C13_4 C8_4 C7_4 120.6(5) . . ? C9_4 C8_4 C7_4 120.4(5) . . ? C8_4 C9_4 C10_4 123.0(5) . . ? C11_4 C10_4 C9_4 116.0(5) . . ? C11_4 C10_4 C16_4 122.9(5) . . ? C9_4 C10_4 C16_4 121.2(5) . . ? C10_4 C11_4 C12_4 123.0(6) . . ? C13_4 C12_4 C11_4 118.7(5) . . ? C13_4 C12_4 C14_4 119.9(5) . . ? C11_4 C12_4 C14_4 121.4(6) . . ? C8_4 C13_4 C12_4 119.9(5) . . ? C8_4 C13_4 O1_4 120.2(6) . . ? C12_4 C13_4 O1_4 119.8(6) . . ? C12_4 C14_4 C2_5 112.6(5) . 2_655 ? C17_4 C16_4 C18_4 112.3(6) . . ? C17_4 C16_4 C10_4 112.2(5) . . ? C18_4 C16_4 C10_4 109.8(6) . . ? C17_4 C16_4 C19_4 107.0(7) . . ? C18_4 C16_4 C19_4 104.4(6) . . ? C10_4 C16_4 C19_4 110.8(5) . . ? C23_4 C20_4 C4_4 110.4(6) . . ? C23_4 C20_4 C21_4 112.0(10) . . ? C4_4 C20_4 C21_4 104.5(7) . . ? C23_4 C20_4 C22_4 108.7(9) . . ? C4_4 C20_4 C22_4 113.6(6) . . ? C21_4 C20_4 C22_4 107.6(10) . . ? C13_4 O1_4 C15_4 112.8(5) . . ? C1_4 O2_4 C24_4 118.3(5) . . ? O2_4 C24_4 C25_4 114.6(7) . . ? O3_4 C25_4 N1_4 127.2(10) . . ? O3_4 C25_4 C24_4 118.8(10) . . ? N1_4 C25_4 C24_4 113.6(8) . . ? C25_4 O3_4 K2_10 175.8(10) . . ? C25_4 O3_4 K1_10 149.5(10) . . ? K2_10 O3_4 K1_10 26.6(3) . . ? C25_4 N1_4 C26_4 109.3(10) . . ? N1_4 C26_4 C27_4 110.2(10) . . ? N1_4 C26_4 C28_4 111.2(9) . . ? C27_4 C26_4 C28_4 111.1(9) . . ? O4_4 C27_4 O5_4 123.7(15) . . ? O4_4 C27_4 C26_4 118.7(14) . . ? O5_4 C27_4 C26_4 117.5(12) . . ? C26_4 C28_4 C29_4 118.1(7) . . ? C34_4 C29_4 C30_4 118.8(5) . . ? C34_4 C29_4 C28_4 120.9(6) . . ? C30_4 C29_4 C28_4 120.3(6) . . ? C31_4 C30_4 C29_4 121.0(6) . . ? C30_4 C31_4 C32_4 119.8(5) . . ? C31_4 C32_4 C33_4 119.7(5) . . ? C31_4 C32_4 Br_4 119.5(4) . . ? C33_4 C32_4 Br_4 120.7(5) . . ? C34_4 C33_4 C32_4 119.9(6) . . ? C33_4 C34_4 C29_4 120.7(5) . . ? C6_5 C1_5 C2_5 121.2(5) . . ? C6_5 C1_5 O2_5 121.8(4) . . ? C2_5 C1_5 O2_5 117.0(5) . . ? C3_5 C2_5 C1_5 117.9(5) . . ? C3_5 C2_5 C14_4 121.7(5) . 3_665 ? C1_5 C2_5 C14_4 120.4(5) . 3_665 ? C2_5 C3_5 C4_5 122.5(5) . . ? C3_5 C4_5 C5_5 117.7(5) . . ? C3_5 C4_5 C20_5 118.8(5) . . ? C5_5 C4_5 C20_5 123.4(5) . . ? C6_5 C5_5 C4_5 121.2(5) . . ? C1_5 C6_5 C5_5 119.4(5) . . ? C1_5 C6_5 C7_5 120.3(5) . . ? C5_5 C6_5 C7_5 120.3(5) . . ? C8_5 C7_5 C6_5 115.9(5) . . ? C13_5 C8_5 C9_5 117.4(5) . . ? C13_5 C8_5 C7_5 120.4(5) . . ? C9_5 C8_5 C7_5 122.1(5) . . ? C8_5 C9_5 C10_5 124.3(5) . . ? C11_5 C10_5 C9_5 114.8(5) . . ? C11_5 C10_5 C16_5 124.3(5) . . ? C9_5 C10_5 C16_5 120.9(5) . . ? C10_5 C11_5 C12_5 123.7(6) . . ? C13_5 C12_5 C11_5 118.2(5) . . ? C13_5 C12_5 C14_5 120.6(6) . . ? C11_5 C12_5 C14_5 121.2(6) . . ? O1_5 C13_5 C12_5 117.6(5) . . ? O1_5 C13_5 C8_5 120.9(5) . . ? C12_5 C13_5 C8_5 121.4(5) . . ? C12_5 C14_5 C2_6 110.5(5) . . ? C17_5 C16_5 C19_5 110.5(9) . . ? C17_5 C16_5 C10_5 112.5(6) . . ? C19_5 C16_5 C10_5 112.8(7) . . ? C17_5 C16_5 C18_5 110.0(9) . . ? C19_5 C16_5 C18_5 106.2(10) . . ? C10_5 C16_5 C18_5 104.4(6) . . ? C23_5 C20_5 C4_5 113.0(5) . . ? C23_5 C20_5 C21_5 107.6(7) . . ? C4_5 C20_5 C21_5 111.7(7) . . ? C23_5 C20_5 C22_5 106.6(7) . . ? C4_5 C20_5 C22_5 109.0(6) . . ? C21_5 C20_5 C22_5 108.6(7) . . ? C13_5 O1_5 C15_5 114.2(5) . . ? C1_5 O2_5 C24_5 114.3(6) . . ? O2_5 C24_5 C25_5 112.9(8) . . ? O3_5 C25_5 N1_5 131.0(12) . . ? O3_5 C25_5 C24_5 114.5(10) . . ? N1_5 C25_5 C24_5 114.4(9) . . ? C25_5 O3_5 K1_10 135.6(12) . . ? C25_5 O3_5 K2_10 141.2(11) . . ? K1_10 O3_5 K2_10 24.9(3) . . ? C25_5 N1_5 C26_5 119.0(10) . . ? N1_5 C26_5 C27_5 100.2(10) . . ? N1_5 C26_5 C28_5 116.7(9) . . ? C27_5 C26_5 C28_5 114.8(9) . . ? O4_5 C27_5 O5_5 135.0(14) . . ? O4_5 C27_5 C26_5 109.3(10) . . ? O5_5 C27_5 C26_5 115.7(12) . . ? C29_5 C28_5 C26_5 110.4(7) . . ? C30_5 C29_5 C34_5 118.7(5) . . ? C30_5 C29_5 C28_5 120.5(5) . . ? C34_5 C29_5 C28_5 120.7(5) . . ? C31_5 C30_5 C29_5 121.1(5) . . ? C30_5 C31_5 C32_5 119.8(5) . . ? C33_5 C32_5 C31_5 119.6(5) . . ? C33_5 C32_5 Br_5 119.8(4) . . ? C31_5 C32_5 Br_5 120.6(4) . . ? C32_5 C33_5 C34_5 120.1(5) . . ? C29_5 C34_5 C33_5 120.6(5) . . ? C6_6 C1_6 C2_6 120.9(5) . . ? C6_6 C1_6 O2_6 120.9(5) . . ? C2_6 C1_6 O2_6 118.2(5) . . ? C3_6 C2_6 C1_6 118.0(5) . . ? C3_6 C2_6 C14_5 121.8(5) . . ? C1_6 C2_6 C14_5 120.2(5) . . ? C2_6 C3_6 C4_6 123.6(5) . . ? C5_6 C4_6 C3_6 116.1(5) . . ? C5_6 C4_6 C20_6 123.5(5) . . ? C3_6 C4_6 C20_6 120.3(5) . . ? C6_6 C5_6 C4_6 122.2(5) . . ? C5_6 C6_6 C1_6 119.1(5) . . ? C5_6 C6_6 C7_6 120.1(5) . . ? C1_6 C6_6 C7_6 120.8(5) . . ? C8_6 C7_6 C6_6 112.9(5) . . ? C13_6 C8_6 C9_6 116.4(5) . . ? C13_6 C8_6 C7_6 123.2(6) . . ? C9_6 C8_6 C7_6 120.4(6) . . ? C10_6 C9_6 C8_6 124.5(6) . . ? C11_6 C10_6 C9_6 116.8(5) . . ? C11_6 C10_6 C16_6 121.7(5) . . ? C9_6 C10_6 C16_6 121.4(5) . . ? C10_6 C11_6 C12_6 121.0(5) . . ? C13_6 C12_6 C11_6 119.8(5) . . ? C13_6 C12_6 C14_6 119.5(5) . . ? C11_6 C12_6 C14_6 120.8(5) . . ? C12_6 C13_6 O1_6 119.4(6) . . ? C12_6 C13_6 C8_6 121.5(5) . . ? O1_6 C13_6 C8_6 119.1(6) . . ? C12_6 C14_6 C2_4 112.3(5) . 3_665 ? C17_6 C16_6 C10_6 112.6(6) . . ? C17_6 C16_6 C18_6 110.4(6) . . ? C10_6 C16_6 C18_6 107.2(5) . . ? C17_6 C16_6 C19_6 106.9(7) . . ? C10_6 C16_6 C19_6 109.9(4) . . ? C18_6 C16_6 C19_6 109.8(6) . . ? C4_6 C20_6 C21_6 109.5(7) . . ? C4_6 C20_6 C23_6 112.6(6) . . ? C21_6 C20_6 C23_6 111.5(7) . . ? C4_6 C20_6 C22_6 107.1(7) . . ? C21_6 C20_6 C22_6 110.0(8) . . ? C23_6 C20_6 C22_6 106.1(7) . . ? C13_6 O1_6 C15_6 114.8(5) . . ? C1_6 O2_6 C24_6 112.8(7) . . ? O2_6 C24_6 C25_6 110.5(9) . . ? O3_6 C25_6 N1_6 122.7(13) . . ? O3_6 C25_6 C24_6 122.4(13) . . ? N1_6 C25_6 C24_6 114.9(9) . . ? C25_6 O3_6 K1_9 140.1(14) . . ? C25_6 N1_6 C26_6 112.2(11) . . ? N1_6 C26_6 C28_6 116.3(9) . . ? N1_6 C26_6 C27_6 102.6(9) . . ? C28_6 C26_6 C27_6 109.7(9) . . ? N1_6 C26_6 K1_9 113.9(8) . . ? C28_6 C26_6 K1_9 118.8(8) . . ? C27_6 C26_6 K1_9 90.7(8) . . ? O4_6 C27_6 O5_6 131.8(17) . . ? O4_6 C27_6 C26_6 119.7(14) . . ? O5_6 C27_6 C26_6 108.5(12) . . ? C26_6 C28_6 C29_6 113.4(7) . . ? C30_6 C29_6 C34_6 118.7(5) . . ? C30_6 C29_6 C28_6 121.4(6) . . ? C34_6 C29_6 C28_6 119.8(6) . . ? C29_6 C30_6 C31_6 121.1(5) . . ? C30_6 C31_6 C32_6 119.4(6) . . ? C33_6 C32_6 C31_6 119.8(5) . . ? C33_6 C32_6 Br_6 119.8(5) . . ? C31_6 C32_6 Br_6 120.3(5) . . ? C34_6 C33_6 C32_6 120.2(6) . . ? C33_6 C34_6 C29_6 120.8(6) . . ? C27_6 O5_6 K1_9 85.2(12) . . ? C6_7 C1_7 C2_7 121.3(5) . . ? C6_7 C1_7 O2_7 118.6(4) . . ? C2_7 C1_7 O2_7 120.0(4) . . ? C3_7 C2_7 C1_7 118.2(4) . . ? C3_7 C2_7 C14_7 122.9(4) . 3_665 ? C1_7 C2_7 C14_7 118.8(5) . 3_665 ? C2_7 C3_7 C4_7 123.2(4) . . ? C3_7 C4_7 C5_7 116.4(5) . . ? C3_7 C4_7 C20_7 120.4(4) . . ? C5_7 C4_7 C20_7 123.3(4) . . ? C6_7 C5_7 C4_7 123.1(4) . . ? C1_7 C6_7 C5_7 117.8(4) . . ? C1_7 C6_7 C7_7 119.3(5) . . ? C5_7 C6_7 C7_7 122.8(4) . . ? C6_7 C7_7 C8_7 113.3(4) . . ? C13_7 C8_7 C9_7 118.1(4) . . ? C13_7 C8_7 C7_7 121.0(4) . . ? C9_7 C8_7 C7_7 120.9(5) . . ? C10_7 C9_7 C8_7 122.6(5) . . ? C9_7 C10_7 C11_7 117.1(5) . . ? C9_7 C10_7 C16_7 120.6(5) . . ? C11_7 C10_7 C16_7 122.2(4) . . ? C12_7 C11_7 C10_7 121.7(5) . . ? C13_7 C12_7 C11_7 119.6(5) . . ? C13_7 C12_7 C14_7 118.0(4) . . ? C11_7 C12_7 C14_7 122.3(4) . . ? C12_7 C13_7 C8_7 120.7(4) . . ? C12_7 C13_7 O1_7 119.3(5) . . ? C8_7 C13_7 O1_7 120.0(5) . . ? C12_7 C14_7 C2_7 111.1(4) . 2_655 ? C10_7 C16_7 C19_7 115.3(6) . . ? C10_7 C16_7 C17_7 112.3(5) . . ? C19_7 C16_7 C17_7 112.3(5) . . ? C10_7 C16_7 C18_7 106.9(5) . . ? C19_7 C16_7 C18_7 103.2(7) . . ? C17_7 C16_7 C18_7 105.9(7) . . ? C4_7 C20_7 C23_7 106.3(5) . . ? C4_7 C20_7 C22_7 108.2(5) . . ? C23_7 C20_7 C22_7 111.3(5) . . ? C4_7 C20_7 C21_7 111.0(5) . . ? C23_7 C20_7 C21_7 110.7(6) . . ? C22_7 C20_7 C21_7 109.4(6) . . ? C13_7 O1_7 C15_7 117.2(6) . . ? C24_7 O2_7 C1_7 114.0(5) . . ? O2_7 C24_7 C25_7 113.2(7) . . ? O3_7 C25_7 N1_7 123.9(11) . . ? O3_7 C25_7 C24_7 119.9(10) . . ? N1_7 C25_7 C24_7 116.1(8) . . ? C25_7 O3_7 K2_9 163.6(11) . . ? C25_7 N1_7 C26_7 107.8(10) . . ? N1_7 C26_7 C27_7 106.1(9) . . ? N1_7 C26_7 C28_7 110.8(9) . . ? C27_7 C26_7 C28_7 118.3(9) . . ? C26_7 C28_7 C29_7 120.6(7) . . ? O4_7 C27_7 O5_7 118.5(15) . . ? O4_7 C27_7 C26_7 118.8(12) . . ? O5_7 C27_7 C26_7 122.5(15) . . ? C34_7 C29_7 C30_7 118.4(5) . . ? C34_7 C29_7 C28_7 122.2(6) . . ? C30_7 C29_7 C28_7 119.3(6) . . ? C31_7 C30_7 C29_7 120.5(6) . . ? C30_7 C31_7 C32_7 120.4(6) . . ? C33_7 C32_7 C31_7 119.9(5) . . ? C33_7 C32_7 Br_7 121.9(5) . . ? C31_7 C32_7 Br_7 118.2(5) . . ? C32_7 C33_7 C34_7 119.5(5) . . ? C29_7 C34_7 C33_7 120.8(6) . . ? C27_7 O5_7 K1_9 117.0(14) . . ? C2_8 C1_8 C6_8 123.9(5) . . ? C2_8 C1_8 O2_8 117.2(4) . . ? C6_8 C1_8 O2_8 118.9(4) . . ? C3_8 C2_8 C1_8 116.9(5) . . ? C3_8 C2_8 C14_8 120.1(5) . 2_655 ? C1_8 C2_8 C14_8 123.0(5) . 2_655 ? C2_8 C3_8 C4_8 122.3(5) . . ? C3_8 C4_8 C5_8 119.2(5) . . ? C3_8 C4_8 C20_8 123.1(4) . . ? C5_8 C4_8 C20_8 117.7(4) . . ? C6_8 C5_8 C4_8 120.0(5) . . ? C1_8 C6_8 C5_8 117.7(5) . . ? C1_8 C6_8 C7_8 121.6(5) . . ? C5_8 C6_8 C7_8 120.7(5) . . ? C8_8 C7_8 C6_8 114.9(5) . . ? C13_8 C8_8 C9_8 118.2(4) . . ? C13_8 C8_8 C7_8 123.2(5) . . ? C9_8 C8_8 C7_8 118.6(5) . . ? C10_8 C9_8 C8_8 122.1(4) . . ? C11_8 C10_8 C9_8 116.6(5) . . ? C11_8 C10_8 C16_8 121.0(4) . . ? C9_8 C10_8 C16_8 122.3(4) . . ? C10_8 C11_8 C12_8 123.0(5) . . ? C13_8 C12_8 C11_8 117.9(4) . . ? C13_8 C12_8 C14_8 122.0(5) . . ? C11_8 C12_8 C14_8 120.1(5) . . ? C12_8 C13_8 O1_8 116.6(4) . . ? C12_8 C13_8 C8_8 122.1(5) . . ? O1_8 C13_8 C8_8 121.3(5) . . ? C12_8 C14_8 C2_8 113.7(4) . 3_665 ? C17_8 C16_8 C10_8 111.7(5) . . ? C17_8 C16_8 C18_8 109.3(6) . . ? C10_8 C16_8 C18_8 114.2(5) . . ? C17_8 C16_8 C19_8 107.9(5) . . ? C10_8 C16_8 C19_8 106.5(5) . . ? C18_8 C16_8 C19_8 106.9(6) . . ? C23_8 C20_8 C36_8 62.0(8) . . ? C23_8 C20_8 C37_8 139.4(9) . . ? C36_8 C20_8 C37_8 108.8(6) . . ? C23_8 C20_8 C4_8 111.2(6) . . ? C36_8 C20_8 C4_8 116.0(7) . . ? C37_8 C20_8 C4_8 108.0(7) . . ? C23_8 C20_8 C22_8 113.5(8) . . ? C36_8 C20_8 C22_8 52.9(7) . . ? C37_8 C20_8 C22_8 62.2(7) . . ? C4_8 C20_8 C22_8 107.7(7) . . ? C23_8 C20_8 C35_8 49.5(8) . . ? C36_8 C20_8 C35_8 107.3(7) . . ? C37_8 C20_8 C35_8 107.5(6) . . ? C4_8 C20_8 C35_8 108.9(6) . . ? C22_8 C20_8 C35_8 143.3(9) . . ? C23_8 C20_8 C21_8 108.2(8) . . ? C36_8 C20_8 C21_8 132.0(8) . . ? C37_8 C20_8 C21_8 45.8(6) . . ? C4_8 C20_8 C21_8 111.3(5) . . ? C22_8 C20_8 C21_8 104.8(7) . . ? C35_8 C20_8 C21_8 63.2(7) . . ? O2_8 C24_8 C25_8 109.6(7) . . ? O3_8 C25_8 N1_8 128.0(9) . . ? O3_8 C25_8 C24_8 114.3(9) . . ? N1_8 C25_8 C24_8 117.7(7) . . ? C13_8 O1_8 C15_8 114.6(5) . . ? C1_8 O2_8 C24_8 116.7(5) . . ? C25_8 O3_8 K2_10 153.7(9) . . ? C25_8 N1_8 C26_8 120.8(8) . . ? N1_8 C26_8 C27_8 111.0(8) . . ? N1_8 C26_8 C28_8 110.7(7) . . ? C27_8 C26_8 C28_8 109.6(8) . . ? O5_8 C27_8 O4_8 121.9(12) . . ? O5_8 C27_8 C26_8 120.0(12) . . ? O4_8 C27_8 C26_8 118.0(10) . . ? C29_8 C28_8 C26_8 117.6(6) . . ? C34_8 C29_8 C30_8 118.6(4) . . ? C34_8 C29_8 C28_8 121.5(5) . . ? C30_8 C29_8 C28_8 120.0(5) . . ? C31_8 C30_8 C29_8 120.6(5) . . ? C30_8 C31_8 C32_8 120.9(5) . . ? C33_8 C32_8 C31_8 118.8(4) . . ? C33_8 C32_8 Br_8 120.9(4) . . ? C31_8 C32_8 Br_8 120.1(4) . . ? C32_8 C33_8 C34_8 119.9(5) . . ? C29_8 C34_8 C33_8 121.2(5) . . ? O3_1 K1_9 O3_3 178.6(14) . . ? O3_1 K1_9 O3_6 98.4(6) . . ? O3_3 K1_9 O3_6 81.9(5) . . ? O3_1 K1_9 O5_7 83.1(6) . . ? O3_3 K1_9 O5_7 97.7(7) . . ? O3_6 K1_9 O5_7 127.8(12) . . ? O3_1 K1_9 O5_6 102.9(8) . . ? O3_3 K1_9 O5_6 78.4(6) . . ? O3_6 K1_9 O5_6 56.4(6) . . ? O5_7 K1_9 O5_6 72.3(8) . . ? O3_1 K1_9 C26_6 74.4(5) . . ? O3_3 K1_9 C26_6 106.7(8) . . ? O3_6 K1_9 C26_6 44.1(5) . . ? O5_7 K1_9 C26_6 88.2(8) . . ? O5_6 K1_9 C26_6 34.8(3) . . ? O3_7 K2_9 O3_1 101.9(5) . . ? O3_7 K2_9 O_11 61.0(5) . . ? O3_1 K2_9 O_11 97.3(5) . . ? O3_2 K1_10 O3_5 100.2(5) . . ? O3_2 K1_10 O3_4 104.2(5) . . ? O3_5 K1_10 O3_4 153.0(5) . . ? O3_8 K2_10 O3_4 97.7(5) . . ? O3_8 K2_10 O3_5 100.0(4) . . ? O3_4 K2_10 O3_5 147.8(6) . . ? C_11 O_11 K2_9 156.0(10) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.77 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.465 _refine_diff_density_min -1.384 _refine_diff_density_rms 0.088 # Attachment 'CCDC290779.cif' data_trik _database_code_depnum_ccdc_archive 'CCDC 290779' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 5,11,17,23,29,35-Hexa-tert-butyl-37,39,41- trimethoxycalix[6]arene-38,40,42-tris-oxyacetyl- N-p-bromo-L-phenylalanine potassium salt ; _chemical_name_common ; 5,11,17,23,29,35-Hexa-tert-butyl-37,39,41- trimethoxycalix(6)arene-38,40,42-tris-oxyacetyl-N-p-bromo-L- phenylalanine potassium salt ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C849 H1212 Br24 K12 N24 O219' _chemical_formula_weight 17645.6 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' Br Br -0.3340 2.4060 'Sasaki, S. (1989) KEK Rep. 88-14, 1-136' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M R3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 43.053(43) _cell_length_b 43.053(43) _cell_length_c 44.166(44) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 70897(123) _cell_formula_units_Z 3 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 27108 _exptl_absorpt_coefficient_mu 1.145 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 95(2) _diffrn_radiation_wavelength 0.70000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'SPring-8 BL38B1' _diffrn_radiation_monochromator Si _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60089 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 17.56 _reflns_number_total 20981 _reflns_number_gt 18674 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BSS(Beamline Scheduling Software)' _computing_cell_refinement 'HKL2000(Otwinowski, 1997)' _computing_data_reduction 'HKL2000(Otwinowski, 1997)' _computing_structure_solution 'SHELXD/E (Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Turbo Frodo' _computing_publication_material SHELXL-97 _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. All the bond lengths and the bond angles are restrained due to containing many disordered solvent molecules and disordered p-bromophenylalanine residues. ; _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^)+(0.0800P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'multiwavelength anomalous diffraction' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00014(3) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.078(16) _refine_ls_number_reflns 20981 _refine_ls_number_parameters 3205 _refine_ls_number_restraints 4522 _refine_ls_R_factor_all 0.1437 _refine_ls_R_factor_gt 0.1347 _refine_ls_wR_factor_ref 0.3053 _refine_ls_wR_factor_gt 0.3000 _refine_ls_goodness_of_fit_ref 1.343 _refine_ls_restrained_S_all 1.253 _refine_ls_shift/su_max 0.019 _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 C1_1 C 0.3965(3) 0.3165(3) 0.1619(3) 0.136(4) Uani 1 1 d DU . . C2_1 C 0.3842(3) 0.3003(3) 0.1897(3) 0.134(4) Uani 1 1 d DU . . C3_1 C 0.3479(3) 0.2823(3) 0.1961(3) 0.145(5) Uani 1 1 d DU . . H3_1 H 0.3400 0.2712 0.2148 0.174 Uiso 1 1 calc R . . C4_1 C 0.3232(3) 0.2806(3) 0.1754(3) 0.131(4) Uani 1 1 d DU . . C5_1 C 0.3362(3) 0.2973(3) 0.1479(3) 0.147(5) Uani 1 1 d DU . . H5_1 H 0.3199 0.2961 0.1335 0.176 Uiso 1 1 calc R . . C6_1 C 0.3725(3) 0.3159(3) 0.1406(3) 0.141(5) Uani 1 1 d DU . . C7_1 C 0.3862(4) 0.3347(3) 0.1100(3) 0.147(5) Uani 1 1 d DU . . H7A_1 H 0.3972 0.3603 0.1131 0.177 Uiso 1 1 calc R . . H7B_1 H 0.4048 0.3300 0.1028 0.177 Uiso 1 1 calc R . . C8_1 C 0.3580(3) 0.3236(3) 0.0854(3) 0.140(4) Uani 1 1 d DU . . C9_1 C 0.3328(4) 0.3343(3) 0.0860(3) 0.141(4) Uani 1 1 d DU . . H9_1 H 0.3331 0.3491 0.1015 0.169 Uiso 1 1 calc R . . C10_1 C 0.3068(3) 0.3233(3) 0.0634(3) 0.145(4) Uani 1 1 d DU . . C11_1 C 0.3080(4) 0.3029(3) 0.0396(3) 0.136(4) Uani 1 1 d DU . . H11_1 H 0.2919 0.2969 0.0236 0.163 Uiso 1 1 calc R . . C12_1 C 0.3327(3) 0.2913(3) 0.0393(3) 0.131(4) Uani 1 1 d DU . . C13_1 C 0.3577(3) 0.3018(3) 0.0622(3) 0.135(4) Uani 1 1 d DU . . C14_1 C 0.3322(4) 0.2666(3) 0.0140(3) 0.135(4) Uani 1 1 d DU . . H14A_1 H 0.3193 0.2682 -0.0033 0.162 Uiso 1 1 calc R . . H14B_1 H 0.3566 0.2743 0.0077 0.162 Uiso 1 1 calc R . . C15_1 C 0.3765(5) 0.2634(4) 0.0821(4) 0.148(5) Uani 1 1 d DU . . H15A_1 H 0.3946 0.2568 0.0802 0.222 Uiso 1 1 calc R . . H15B_1 H 0.3534 0.2428 0.0784 0.222 Uiso 1 1 calc R . . H15C_1 H 0.3771 0.2721 0.1022 0.222 Uiso 1 1 calc R . . C16_1 C 0.2772(4) 0.3333(3) 0.0641(3) 0.152(4) Uani 1 1 d DU . . C17_1 C 0.2397(4) 0.2993(4) 0.0627(4) 0.163(5) Uani 1 1 d DU . . H17A_1 H 0.2216 0.3061 0.0633 0.244 Uiso 1 1 calc R . . H17B_1 H 0.2367 0.2841 0.0796 0.244 Uiso 1 1 calc R . . H17C_1 H 0.2375 0.2867 0.0442 0.244 Uiso 1 1 calc R . . C18_1 C 0.2793(6) 0.3558(5) 0.0371(4) 0.181(7) Uani 1 1 d DU . . H18A_1 H 0.2608 0.3620 0.0385 0.271 Uiso 1 1 calc R . . H18B_1 H 0.2762 0.3424 0.0188 0.271 Uiso 1 1 calc R . . H18C_1 H 0.3024 0.3773 0.0367 0.271 Uiso 1 1 calc R . . C19_1 C 0.2770(6) 0.3531(5) 0.0931(4) 0.183(7) Uani 1 1 d DU . . H19A_1 H 0.2581 0.3587 0.0919 0.274 Uiso 1 1 calc R . . H19B_1 H 0.2996 0.3749 0.0951 0.274 Uiso 1 1 calc R . . H19C_1 H 0.2732 0.3381 0.1104 0.274 Uiso 1 1 calc R . . C20_1 C 0.2835(4) 0.2616(4) 0.1813(4) 0.170(5) Uani 1 1 d DU . . C21_1 C 0.2728(6) 0.2420(8) 0.2114(5) 0.294(15) Uani 1 1 d DU . . H21A_1 H 0.2473 0.2310 0.2140 0.441 Uiso 1 1 calc R . . H21B_1 H 0.2848 0.2588 0.2276 0.441 Uiso 1 1 calc R . . H21C_1 H 0.2796 0.2239 0.2118 0.441 Uiso 1 1 calc R . . C22_1 C 0.2723(6) 0.2906(6) 0.1823(7) 0.260(11) Uani 1 1 d DU . . H22A_1 H 0.2471 0.2794 0.1865 0.390 Uiso 1 1 calc R . . H22B_1 H 0.2772 0.3026 0.1631 0.390 Uiso 1 1 calc R . . H22C_1 H 0.2856 0.3077 0.1978 0.390 Uiso 1 1 calc R . . C23_1 C 0.2631(4) 0.2350(5) 0.1556(4) 0.198(8) Uani 1 1 d DU . . H23A_1 H 0.2378 0.2230 0.1597 0.297 Uiso 1 1 calc R . . H23B_1 H 0.2708 0.2176 0.1543 0.297 Uiso 1 1 calc R . . H23C_1 H 0.2680 0.2477 0.1368 0.297 Uiso 1 1 calc R . . C24_1 C 0.4546(4) 0.3696(4) 0.1597(4) 0.187(7) Uani 1 1 d DU . . H24A_1 H 0.4457 0.3760 0.1774 0.225 Uiso 1 1 calc R . . H24B_1 H 0.4535 0.3833 0.1427 0.225 Uiso 1 1 calc R . . C25_1 C 0.4919(4) 0.3796(6) 0.1649(3) 0.271(12) Uani 1 1 d DU . . O1_1 O 0.3830(3) 0.2905(3) 0.0610(2) 0.146(3) Uani 1 1 d DU . . O2_1 O 0.4324(3) 0.3332(3) 0.1538(3) 0.167(4) Uani 1 1 d DU . . O3_1 O 0.5163(5) 0.4107(5) 0.1677(6) 0.372(15) Uani 1 1 d DU . . N1_1 N 0.4959(5) 0.3501(7) 0.1661(5) 0.355(13) Uani 1 1 d DU . . H1_1 H 0.4778 0.3289 0.1638 0.426 Uiso 1 1 calc R . . C26_1 C 0.5316(5) 0.3556(7) 0.1712(5) 0.480(17) Uani 1 1 d DU . . H26_1 H 0.5478 0.3809 0.1759 0.576 Uiso 1 1 calc R . . C27_1 C 0.5435(8) 0.3466(8) 0.1424(7) 0.56(3) Uani 1 1 d DU . . C28_1 C 0.5295(5) 0.3328(8) 0.1990(4) 0.51(2) Uani 1 1 d DU . . H28A_1 H 0.5179 0.3080 0.1924 0.615 Uiso 1 1 calc R . . H28B_1 H 0.5539 0.3396 0.2045 0.615 Uiso 1 1 calc R . . C29_1 C 0.5106(4) 0.3342(6) 0.2276(3) 0.409(15) Uani 1 1 d DU . . C30_1 C 0.5150(5) 0.3664(5) 0.2382(4) 0.375(17) Uani 1 1 d DU . . H30_1 H 0.5300 0.3875 0.2278 0.450 Uiso 1 1 calc R . . C31_1 C 0.4975(4) 0.3676(4) 0.2639(3) 0.376(18) Uani 1 1 d DU . . H31_1 H 0.5002 0.3894 0.2705 0.451 Uiso 1 1 calc R . . C32_1 C 0.4759(3) 0.3365(4) 0.2800(3) 0.326(14) Uani 1 1 d DU . . C33_1 C 0.4709(4) 0.3040(4) 0.2694(3) 0.352(15) Uani 1 1 d DU . . H33_1 H 0.4556 0.2828 0.2795 0.422 Uiso 1 1 calc R . . C34_1 C 0.4888(5) 0.3032(5) 0.2437(4) 0.394(17) Uani 1 1 d DU . . H34_1 H 0.4861 0.2815 0.2371 0.473 Uiso 1 1 calc R . . Br_1 Br 0.4513(2) 0.33756(18) 0.31455(17) 0.415(5) Uani 1 1 d D . . O4_1 O 0.5215(11) 0.3266(16) 0.1224(10) 0.93(7) Uani 1 1 d DU . . O5_1 O 0.5767(8) 0.3593(7) 0.1383(11) 0.69(3) Uani 1 1 d DU . . C1_2 C 0.3300(3) 0.2064(3) 0.0202(2) 0.134(4) Uani 1 1 d DU . . C2_2 C 0.3141(4) 0.2273(4) 0.0249(3) 0.136(4) Uani 1 1 d DU . . C3_2 C 0.2825(3) 0.2133(3) 0.0413(3) 0.150(5) Uani 1 1 d DU . . H3_2 H 0.2724 0.2276 0.0451 0.180 Uiso 1 1 calc R . . C4_2 C 0.2658(3) 0.1787(3) 0.0522(3) 0.149(5) Uani 1 1 d DU . . C5_2 C 0.2817(3) 0.1581(3) 0.0470(3) 0.141(5) Uani 1 1 d DU . . H5_2 H 0.2707 0.1348 0.0543 0.169 Uiso 1 1 calc R . . C6_2 C 0.3135(3) 0.1716(3) 0.0311(3) 0.140(4) Uani 1 1 d DU . . C7_2 C 0.3303(4) 0.1478(4) 0.0253(3) 0.153(5) Uani 1 1 d DU . . H7A_2 H 0.3247 0.1387 0.0047 0.184 Uiso 1 1 calc R . . H7B_2 H 0.3561 0.1625 0.0268 0.184 Uiso 1 1 calc R . . C8_2 C 0.3178(3) 0.1163(3) 0.0467(3) 0.145(4) Uani 1 1 d DU . . C9_2 C 0.2846(4) 0.0860(3) 0.0420(3) 0.153(5) Uani 1 1 d DU . . H9_2 H 0.2710 0.0851 0.0252 0.183 Uiso 1 1 calc R . . C10_2 C 0.2713(3) 0.0572(3) 0.0618(3) 0.139(4) Uani 1 1 d DU . . C11_2 C 0.2920(3) 0.0585(3) 0.0859(3) 0.134(4) Uani 1 1 d DU . . H11_2 H 0.2833 0.0391 0.0991 0.161 Uiso 1 1 calc R . . C12_2 C 0.3255(3) 0.0880(3) 0.0910(3) 0.135(4) Uani 1 1 d DU . . C13_2 C 0.3377(3) 0.1166(3) 0.0712(3) 0.146(5) Uani 1 1 d DU . . C14_2 C 0.3472(4) 0.0884(4) 0.1180(3) 0.142(5) Uani 1 1 d DU . . H14A_2 H 0.3723 0.0995 0.1123 0.171 Uiso 1 1 calc R . . H14B_2 H 0.3393 0.0640 0.1243 0.171 Uiso 1 1 calc R . . C15_2 C 0.3709(5) 0.1751(4) 0.0909(4) 0.166(6) Uani 1 1 d DU . . H15A_2 H 0.3949 0.1945 0.0938 0.250 Uiso 1 1 calc R . . H15B_2 H 0.3594 0.1673 0.1103 0.250 Uiso 1 1 calc R . . H15C_2 H 0.3578 0.1831 0.0787 0.250 Uiso 1 1 calc R . . C16_2 C 0.2339(4) 0.0239(4) 0.0587(4) 0.168(5) Uani 1 1 d DU . . C17_2 C 0.2327(6) -0.0114(4) 0.0615(6) 0.204(8) Uani 1 1 d DU . . H17A_2 H 0.2440 -0.0120 0.0801 0.306 Uiso 1 1 calc R . . H17B_2 H 0.2452 -0.0144 0.0447 0.306 Uiso 1 1 calc R . . H17C_2 H 0.2082 -0.0305 0.0614 0.306 Uiso 1 1 calc R . . C18_2 C 0.2147(7) 0.0261(7) 0.0301(6) 0.283(14) Uani 1 1 d DU . . H18A_2 H 0.2159 0.0490 0.0295 0.425 Uiso 1 1 calc R . . H18B_2 H 0.1900 0.0074 0.0306 0.425 Uiso 1 1 calc R . . H18C_2 H 0.2260 0.0233 0.0125 0.425 Uiso 1 1 calc R . . C19_2 C 0.2097(6) 0.0225(7) 0.0860(6) 0.245(10) Uani 1 1 d DU . . H19A_2 H 0.2085 0.0442 0.0864 0.367 Uiso 1 1 calc R . . H19B_2 H 0.2200 0.0203 0.1046 0.367 Uiso 1 1 calc R . . H19C_2 H 0.1860 0.0023 0.0837 0.367 Uiso 1 1 calc R . . C20_2 C 0.2303(4) 0.1627(4) 0.0692(4) 0.169(5) Uani 1 1 d DU . . C21_2 C 0.2010(6) 0.1332(7) 0.0484(6) 0.287(13) Uani 1 1 d DU . . H21A_2 H 0.1782 0.1225 0.0586 0.430 Uiso 1 1 calc R . . H21B_2 H 0.2072 0.1152 0.0441 0.430 Uiso 1 1 calc R . . H21C_2 H 0.1995 0.1439 0.0298 0.430 Uiso 1 1 calc R . . C22_2 C 0.2185(5) 0.1900(5) 0.0766(6) 0.216(9) Uani 1 1 d DU . . H22A_2 H 0.1961 0.1782 0.0873 0.324 Uiso 1 1 calc R . . H22B_2 H 0.2156 0.2001 0.0582 0.324 Uiso 1 1 calc R . . H22C_2 H 0.2363 0.2087 0.0890 0.324 Uiso 1 1 calc R . . C23_2 C 0.2289(6) 0.1437(6) 0.0985(4) 0.210(9) Uani 1 1 d DU . . H23A_2 H 0.2057 0.1343 0.1076 0.314 Uiso 1 1 calc R . . H23B_2 H 0.2469 0.1603 0.1122 0.314 Uiso 1 1 calc R . . H23C_2 H 0.2334 0.1244 0.0943 0.314 Uiso 1 1 calc R . . O1_2 O 0.3716(3) 0.1463(3) 0.0763(3) 0.145(3) Uani 1 1 d DU . . O2_2 O 0.3624(3) 0.2208(3) 0.0044(3) 0.169(4) Uani 1 1 d DU . . C24_2 C 0.3578(5) 0.2116(5) -0.0265(3) 0.200(8) Uani 1 1 d DU . . H24A_2 H 0.3353 0.2094 -0.0332 0.240 Uiso 1 1 calc R . . H24B_2 H 0.3557 0.1882 -0.0287 0.240 Uiso 1 1 calc R . . C25_2 C 0.3869(5) 0.2372(5) -0.0470(4) 0.217(9) Uani 1 1 d DU . . O3_2 O 0.3853(7) 0.2309(5) -0.0740(4) 0.301(11) Uani 1 1 d DU . . N1_2 N 0.4128(4) 0.2657(4) -0.0321(5) 0.239(8) Uani 1 1 d DU . . H1_2 H 0.4119 0.2679 -0.0128 0.286 Uiso 1 1 calc R . . C26_2 C 0.4425(5) 0.2927(5) -0.0503(5) 0.332(14) Uani 1 1 d DU . . H26_2 H 0.4364 0.2861 -0.0716 0.398 Uiso 1 1 calc R . . C27_2 C 0.4767(6) 0.2920(6) -0.0441(7) 0.383(18) Uani 1 1 d DU . . C28_2 C 0.4465(4) 0.3292(5) -0.0461(6) 0.297(13) Uani 1 1 d DU . . H28A_2 H 0.4585 0.3389 -0.0270 0.357 Uiso 1 1 calc R . . H28B_2 H 0.4619 0.3448 -0.0620 0.357 Uiso 1 1 calc R . . C29_2 C 0.4119(3) 0.3309(3) -0.0463(4) 0.243(9) Uani 1 1 d DU . . C30_2 C 0.4055(3) 0.3495(5) -0.0239(4) 0.219(8) Uani 1 1 d DU . . H30_2 H 0.4225 0.3612 -0.0088 0.263 Uiso 1 1 calc R . . C31_2 C 0.3743(3) 0.3510(4) -0.0238(3) 0.194(7) Uani 1 1 d DU . . H31_2 H 0.3700 0.3630 -0.0084 0.233 Uiso 1 1 calc R . . C32_2 C 0.3494(3) 0.3346(4) -0.0466(3) 0.184(7) Uani 1 1 d DU . . C33_2 C 0.3557(3) 0.3161(4) -0.0693(3) 0.231(9) Uani 1 1 d DU . . H33_2 H 0.3390 0.3050 -0.0847 0.277 Uiso 1 1 calc R . . C34_2 C 0.3868(4) 0.3144(4) -0.0688(4) 0.246(10) Uani 1 1 d DU . . H34_2 H 0.3909 0.3019 -0.0840 0.295 Uiso 1 1 calc R . . Br_2 Br 0.30691(9) 0.33622(8) -0.04643(12) 0.2327(18) Uani 1 1 d D . . O4_2 O 0.4929(9) 0.3007(11) -0.0197(9) 0.51(3) Uani 1 1 d DU . . O5_2 O 0.4858(7) 0.2816(10) -0.0682(9) 0.46(2) Uani 1 1 d DU . . C1_3 C 0.7624(2) 0.6275(3) 0.1597(3) 0.132(4) Uani 1 1 d DU . . C2_3 C 0.7659(3) 0.6569(3) 0.1442(3) 0.133(4) Uani 1 1 d DU . . C3_3 C 0.7909(3) 0.6909(4) 0.1536(3) 0.143(5) Uani 1 1 d DU . . H3_3 H 0.7936 0.7110 0.1433 0.171 Uiso 1 1 calc R . . C4_3 C 0.8117(4) 0.6947(3) 0.1787(3) 0.148(5) Uani 1 1 d DU . . C5_3 C 0.8076(3) 0.6647(3) 0.1934(3) 0.144(5) Uani 1 1 d DU . . H5_3 H 0.8223 0.6678 0.2099 0.173 Uiso 1 1 calc R . . C6_3 C 0.7827(3) 0.6303(3) 0.1848(3) 0.143(4) Uani 1 1 d DU . . C7_3 C 0.7786(4) 0.5969(4) 0.2018(3) 0.161(5) Uani 1 1 d DU . . H7A_3 H 0.7582 0.5880 0.2153 0.193 Uiso 1 1 calc R . . H7B_3 H 0.7738 0.5782 0.1871 0.193 Uiso 1 1 calc R . . C8_3 C 0.8116(3) 0.6048(3) 0.2198(3) 0.145(4) Uani 1 1 d DU . . C9_3 C 0.8190(4) 0.6227(4) 0.2473(3) 0.153(5) Uani 1 1 d DU . . H9_3 H 0.8027 0.6290 0.2547 0.184 Uiso 1 1 calc R . . C10_3 C 0.8493(3) 0.6316(3) 0.2643(3) 0.154(5) Uani 1 1 d DU . . C11_3 C 0.8712(4) 0.6194(4) 0.2531(3) 0.153(5) Uani 1 1 d DU . . H11_3 H 0.8910 0.6232 0.2646 0.183 Uiso 1 1 calc R . . C12_3 C 0.8650(3) 0.6015(3) 0.2255(3) 0.139(4) Uani 1 1 d DU . . C13_3 C 0.8349(4) 0.5945(3) 0.2087(3) 0.139(4) Uani 1 1 d DU . . C14_3 C 0.8911(4) 0.5900(4) 0.2139(4) 0.146(5) Uani 1 1 d DU . . H14A_3 H 0.8777 0.5660 0.2054 0.175 Uiso 1 1 calc R . . H14B_3 H 0.9053 0.5892 0.2306 0.175 Uiso 1 1 calc R . . C15_3 C 0.8372(5) 0.5979(5) 0.1554(3) 0.167(6) Uani 1 1 d DU . . H15A_3 H 0.8321 0.5833 0.1376 0.251 Uiso 1 1 calc R . . H15B_3 H 0.8623 0.6154 0.1559 0.251 Uiso 1 1 calc R . . H15C_3 H 0.8235 0.6100 0.1550 0.251 Uiso 1 1 calc R . . C16_3 C 0.8590(4) 0.6534(4) 0.2936(3) 0.174(5) Uani 1 1 d DU . . C17_3 C 0.8626(6) 0.6330(6) 0.3197(4) 0.199(8) Uani 1 1 d DU . . H17A_3 H 0.8692 0.6475 0.3376 0.298 Uiso 1 1 calc R . . H17B_3 H 0.8807 0.6270 0.3151 0.298 Uiso 1 1 calc R . . H17C_3 H 0.8401 0.6114 0.3230 0.298 Uiso 1 1 calc R . . C18_3 C 0.8320(6) 0.6661(7) 0.3011(4) 0.214(9) Uani 1 1 d DU . . H18A_3 H 0.8306 0.6796 0.2844 0.320 Uiso 1 1 calc R . . H18B_3 H 0.8398 0.6810 0.3189 0.320 Uiso 1 1 calc R . . H18C_3 H 0.8087 0.6457 0.3047 0.320 Uiso 1 1 calc R . . C19_3 C 0.8954(5) 0.6887(5) 0.2879(5) 0.200(7) Uani 1 1 d DU . . H19A_3 H 0.8926 0.7018 0.2716 0.300 Uiso 1 1 calc R . . H19B_3 H 0.9135 0.6829 0.2828 0.300 Uiso 1 1 calc R . . H19C_3 H 0.9023 0.7032 0.3059 0.300 Uiso 1 1 calc R . . C20_3 C 0.8403(4) 0.7322(4) 0.1886(4) 0.199(7) Uani 1 1 d DU . . C21_3 C 0.8781(6) 0.7354(9) 0.1894(12) 0.44(3) Uani 1 1 d DU . . H21A_3 H 0.8849 0.7327 0.1693 0.664 Uiso 1 1 calc R . . H21B_3 H 0.8774 0.7171 0.2022 0.664 Uiso 1 1 calc R . . H21C_3 H 0.8954 0.7586 0.1972 0.664 Uiso 1 1 calc R . . C22_3 C 0.8435(7) 0.7614(5) 0.1672(5) 0.244(11) Uani 1 1 d DU . . H22A_3 H 0.8516 0.7584 0.1477 0.366 Uiso 1 1 calc R . . H22B_3 H 0.8605 0.7845 0.1753 0.366 Uiso 1 1 calc R . . H22C_3 H 0.8206 0.7598 0.1651 0.366 Uiso 1 1 calc R . . C23_3 C 0.8319(11) 0.7373(6) 0.2203(5) 0.39(2) Uani 1 1 d DU . . H23A_3 H 0.8491 0.7610 0.2270 0.587 Uiso 1 1 calc R . . H23B_3 H 0.8329 0.7199 0.2332 0.587 Uiso 1 1 calc R . . H23C_3 H 0.8083 0.7344 0.2211 0.587 Uiso 1 1 calc R . . O1_3 O 0.8278(3) 0.5756(3) 0.1819(3) 0.169(4) Uani 1 1 d DU . . O2_3 O 0.7373(3) 0.5925(3) 0.1511(3) 0.179(5) Uani 1 1 d DU . . C24_3 C 0.7039(3) 0.5733(4) 0.1630(3) 0.340(18) Uani 1 1 d DU . . H24A_3 H 0.6966 0.5897 0.1710 0.408 Uiso 1 1 calc R . . H24B_3 H 0.7044 0.5589 0.1797 0.408 Uiso 1 1 calc R . . C25_3 C 0.6771(4) 0.5494(4) 0.1400(5) 0.348(16) Uani 1 1 d DU . . O3_3 O 0.6453(3) 0.5314(7) 0.1471(7) 0.50(2) Uani 1 1 d DU . . N1_3 N 0.6901(6) 0.5489(5) 0.1123(4) 0.370(14) Uani 1 1 d DU . . H1_3 H 0.7128 0.5621 0.1094 0.444 Uiso 1 1 calc R . . C26_3 C 0.6681(5) 0.5274(4) 0.0870(4) 0.50(2) Uani 1 1 d DU . . H26_3 H 0.6432 0.5145 0.0941 0.597 Uiso 1 1 calc R . . C27_3 C 0.6784(8) 0.4995(5) 0.0798(5) 0.64(3) Uani 1 1 d DU . . C28_3 C 0.6690(7) 0.5492(5) 0.0592(4) 0.425(19) Uani 1 1 d DU . . H28A_3 H 0.6913 0.5568 0.0486 0.510 Uiso 1 1 calc R . . H28B_3 H 0.6497 0.5335 0.0458 0.510 Uiso 1 1 calc R . . C29_3 C 0.6657(5) 0.5821(4) 0.0652(3) 0.311(14) Uani 1 1 d DU . . C30_3 C 0.6881(5) 0.6139(4) 0.0503(4) 0.307(14) Uani 1 1 d DU . . H30_3 H 0.7056 0.6151 0.0373 0.368 Uiso 1 1 calc R . . C31_3 C 0.6849(4) 0.6438(4) 0.0544(4) 0.285(14) Uani 1 1 d DU . . H31_3 H 0.6998 0.6648 0.0439 0.342 Uiso 1 1 calc R . . C32_3 C 0.6593(4) 0.6426(3) 0.0743(3) 0.232(11) Uani 1 1 d DU . . C33_3 C 0.6372(4) 0.6110(3) 0.0898(4) 0.264(12) Uani 1 1 d DU . . H33_3 H 0.6200 0.6100 0.1032 0.317 Uiso 1 1 calc R . . C34_3 C 0.6407(5) 0.5811(3) 0.0854(4) 0.283(13) Uani 1 1 d DU . . H34_3 H 0.6261 0.5602 0.0961 0.339 Uiso 1 1 calc R . . Br_3 Br 0.65520(18) 0.68302(16) 0.0800(2) 0.433(5) Uani 1 1 d D . . O4_3 O 0.6969(17) 0.5051(10) 0.0556(9) 0.87(5) Uani 1 1 d DU . . O5_3 O 0.6670(9) 0.4721(6) 0.0966(9) 0.69(4) Uani 1 1 d DU . . C1_4 C 0.4210(3) 0.0677(3) -0.1356(3) 0.150(5) Uani 1 1 d DU . . C2_4 C 0.3927(3) 0.0434(4) -0.1178(3) 0.143(5) Uani 1 1 d DU . . C3_4 C 0.3749(4) 0.0079(4) -0.1263(3) 0.155(5) Uani 1 1 d DU . . H3_4 H 0.3557 -0.0084 -0.1146 0.186 Uiso 1 1 calc R . . C4_4 C 0.3843(3) -0.0046(3) -0.1514(3) 0.138(4) Uani 1 1 d DU . . C5_4 C 0.4129(3) 0.0204(3) -0.1681(3) 0.145(5) Uani 1 1 d DU . . H5_4 H 0.4199 0.0127 -0.1852 0.174 Uiso 1 1 calc R . . C6_4 C 0.4317(4) 0.0564(3) -0.1608(3) 0.144(5) Uani 1 1 d DU . . C7_4 C 0.4631(4) 0.0828(4) -0.1802(4) 0.189(7) Uani 1 1 d DU . . H7A_4 H 0.4790 0.1033 -0.1679 0.226 Uiso 1 1 calc R . . H7B_4 H 0.4540 0.0914 -0.1964 0.226 Uiso 1 1 calc R . . C8_4 C 0.4846(4) 0.0670(3) -0.1943(3) 0.171(5) Uani 1 1 d DU . . C9_4 C 0.4734(4) 0.0506(4) -0.2223(3) 0.181(7) Uani 1 1 d DU . . H9_4 H 0.4541 0.0502 -0.2320 0.217 Uiso 1 1 calc R . . C10_4 C 0.4911(4) 0.0348(3) -0.2359(3) 0.168(6) Uani 1 1 d DU . . C11_4 C 0.5208(4) 0.0372(4) -0.2219(3) 0.164(6) Uani 1 1 d DU . . H11_4 H 0.5335 0.0276 -0.2313 0.197 Uiso 1 1 calc R . . C12_4 C 0.5322(3) 0.0538(3) -0.1940(3) 0.167(6) Uani 1 1 d DU . . C13_4 C 0.5140(4) 0.0687(4) -0.1798(3) 0.165(5) Uani 1 1 d DU . . C14_4 C 0.5641(4) 0.0562(5) -0.1780(4) 0.175(6) Uani 1 1 d DU . . H14A_4 H 0.5754 0.0779 -0.1659 0.210 Uiso 1 1 calc R . . H14B_4 H 0.5814 0.0578 -0.1929 0.210 Uiso 1 1 calc R . . C15_4 C 0.5069(5) 0.0623(5) -0.1265(4) 0.172(7) Uani 1 1 d DU . . H15A_4 H 0.5155 0.0758 -0.1081 0.258 Uiso 1 1 calc R . . H15B_4 H 0.5116 0.0428 -0.1262 0.258 Uiso 1 1 calc R . . H15C_4 H 0.4815 0.0530 -0.1282 0.258 Uiso 1 1 calc R . . C16_4 C 0.4773(5) 0.0147(5) -0.2661(3) 0.196(6) Uani 1 1 d DU . . C17_4 C 0.4962(6) -0.0048(7) -0.2777(4) 0.207(8) Uani 1 1 d DU . . H17A_4 H 0.4857 -0.0162 -0.2967 0.311 Uiso 1 1 calc R . . H17B_4 H 0.4936 -0.0226 -0.2633 0.311 Uiso 1 1 calc R . . H17C_4 H 0.5212 0.0121 -0.2806 0.311 Uiso 1 1 calc R . . C18_4 C 0.4745(8) 0.0381(6) -0.2906(4) 0.259(12) Uani 1 1 d DU . . H18A_4 H 0.4654 0.0243 -0.3088 0.389 Uiso 1 1 calc R . . H18B_4 H 0.4979 0.0583 -0.2944 0.389 Uiso 1 1 calc R . . H18C_4 H 0.4586 0.0463 -0.2840 0.389 Uiso 1 1 calc R . . C19_4 C 0.4363(5) -0.0158(7) -0.2625(5) 0.266(11) Uani 1 1 d DU . . H19A_4 H 0.4276 -0.0279 -0.2815 0.398 Uiso 1 1 calc R . . H19B_4 H 0.4224 -0.0051 -0.2564 0.398 Uiso 1 1 calc R . . H19C_4 H 0.4345 -0.0327 -0.2474 0.398 Uiso 1 1 calc R . . C20_4 C 0.3657(4) -0.0434(4) -0.1608(4) 0.179(6) Uani 1 1 d DU . . C21_4 C 0.3275(6) -0.0549(8) -0.1698(9) 0.37(2) Uani 1 1 d DU . . H21A_4 H 0.3154 -0.0797 -0.1758 0.549 Uiso 1 1 calc R . . H21B_4 H 0.3276 -0.0405 -0.1864 0.549 Uiso 1 1 calc R . . H21C_4 H 0.3152 -0.0520 -0.1529 0.549 Uiso 1 1 calc R . . C22_4 C 0.3827(7) -0.0491(7) -0.1896(5) 0.262(12) Uani 1 1 d DU . . H22A_4 H 0.3700 -0.0741 -0.1950 0.393 Uiso 1 1 calc R . . H22B_4 H 0.4074 -0.0417 -0.1858 0.393 Uiso 1 1 calc R . . H22C_4 H 0.3812 -0.0352 -0.2060 0.393 Uiso 1 1 calc R . . C23_4 C 0.3676(9) -0.0653(6) -0.1347(5) 0.282(14) Uani 1 1 d DU . . H23A_4 H 0.3556 -0.0902 -0.1403 0.422 Uiso 1 1 calc R . . H23B_4 H 0.3560 -0.0623 -0.1173 0.422 Uiso 1 1 calc R . . H23C_4 H 0.3922 -0.0574 -0.1300 0.422 Uiso 1 1 calc R . . O1_4 O 0.5251(4) 0.0855(4) -0.1523(3) 0.213(6) Uani 1 1 d DU . . O2_4 O 0.4392(3) 0.1029(3) -0.1275(3) 0.168(4) Uani 1 1 d DU . . C24_4 C 0.4244(6) 0.1239(4) -0.1394(4) 0.213(8) Uani 1 1 d DU . . H24A_4 H 0.3986 0.1091 -0.1410 0.256 Uiso 1 1 calc R . . H24B_4 H 0.4339 0.1324 -0.1595 0.256 Uiso 1 1 calc R . . C25_4 C 0.4334(4) 0.1552(4) -0.1194(5) 0.228(9) Uani 1 1 d DU . . O3_4 O 0.4282(6) 0.1791(5) -0.1265(6) 0.303(10) Uani 1 1 d DU . . N1_4 N 0.4480(5) 0.1551(5) -0.0927(5) 0.304(12) Uani 1 1 d DU . . H1_4 H 0.4518 0.1378 -0.0882 0.365 Uiso 1 1 calc R . . C26_4 C 0.4577(7) 0.1847(6) -0.0711(6) 0.422(19) Uani 1 1 d DU . . H26_4 H 0.4488 0.2001 -0.0791 0.507 Uiso 1 1 calc R . . C27_4 C 0.4976(7) 0.2051(7) -0.0722(8) 0.71(4) Uani 1 1 d DU . . C28_4 C 0.4384(4) 0.1686(6) -0.0410(6) 0.400(19) Uani 1 1 d DU . . H28A_4 H 0.4508 0.1577 -0.0311 0.480 Uiso 1 1 calc R . . H28B_4 H 0.4413 0.1881 -0.0282 0.480 Uiso 1 1 calc R . . C29_4 C 0.3988(3) 0.1408(4) -0.0419(4) 0.362(16) Uani 1 1 d DU . . C30_4 C 0.3849(4) 0.1106(5) -0.0238(5) 0.348(15) Uani 1 1 d DU . . H30_4 H 0.4000 0.1075 -0.0107 0.417 Uiso 1 1 calc R . . C31_4 C 0.3489(3) 0.0848(4) -0.0248(4) 0.317(14) Uani 1 1 d DU . . H31_4 H 0.3400 0.0644 -0.0128 0.381 Uiso 1 1 calc R . . C32_4 C 0.3262(3) 0.0898(4) -0.0440(4) 0.280(13) Uani 1 1 d DU . . C33_4 C 0.3399(4) 0.1196(3) -0.0625(4) 0.305(13) Uani 1 1 d DU . . H33_4 H 0.3250 0.1224 -0.0760 0.366 Uiso 1 1 calc R . . C34_4 C 0.3758(4) 0.1453(4) -0.0611(5) 0.304(13) Uani 1 1 d DU . . H34_4 H 0.3846 0.1658 -0.0730 0.365 Uiso 1 1 calc R . . Br_4 Br 0.27756(19) 0.05442(15) -0.04645(19) 0.403(4) Uani 1 1 d D . . O4_4 O 0.5158(8) 0.2034(13) -0.0514(9) 0.60(4) Uani 1 1 d DU . . O5_4 O 0.5119(13) 0.2230(4) -0.0966(10) 0.91(6) Uani 1 1 d DU . . C1_5 C 0.4561(3) 0.4283(3) -0.1295(3) 0.138(4) Uani 1 1 d DU . . C2_5 C 0.4689(4) 0.4468(3) -0.1565(3) 0.144(5) Uani 1 1 d DU . . C3_5 C 0.4612(3) 0.4731(3) -0.1652(3) 0.157(5) Uani 1 1 d DU . . H3_5 H 0.4701 0.4855 -0.1833 0.188 Uiso 1 1 calc R . . C4_5 C 0.4401(4) 0.4809(3) -0.1465(3) 0.147(4) Uani 1 1 d DU . . C5_5 C 0.4274(3) 0.4623(3) -0.1198(3) 0.143(5) Uani 1 1 d DU . . H5_5 H 0.4131 0.4674 -0.1075 0.171 Uiso 1 1 calc R . . C6_5 C 0.4352(3) 0.4362(3) -0.1107(3) 0.125(4) Uani 1 1 d DU . . C7_5 C 0.4199(4) 0.4152(3) -0.0816(3) 0.155(5) Uani 1 1 d DU . . H7A_5 H 0.3959 0.3956 -0.0857 0.186 Uiso 1 1 calc R . . H7B_5 H 0.4344 0.4047 -0.0757 0.186 Uiso 1 1 calc R . . C8_5 C 0.4181(3) 0.4364(3) -0.0551(3) 0.132(4) Uani 1 1 d DU . . C9_5 C 0.3887(3) 0.4409(3) -0.0509(3) 0.138(4) Uani 1 1 d DU . . H9_5 H 0.3697 0.4303 -0.0646 0.166 Uiso 1 1 calc R . . C10_5 C 0.3864(3) 0.4606(3) -0.0271(3) 0.146(5) Uani 1 1 d DU . . C11_5 C 0.4141(4) 0.4752(4) -0.0066(3) 0.158(5) Uani 1 1 d DU . . H11_5 H 0.4127 0.4879 0.0099 0.190 Uiso 1 1 calc R . . C12_5 C 0.4442(3) 0.4715(3) -0.0100(3) 0.157(5) Uani 1 1 d DU . . C13_5 C 0.4461(3) 0.4527(3) -0.0345(3) 0.141(4) Uani 1 1 d DU . . C14_5 C 0.4752(4) 0.4889(5) 0.0130(4) 0.183(6) Uani 1 1 d DU . . H14A_5 H 0.4868 0.4747 0.0149 0.220 Uiso 1 1 calc R . . H14B_5 H 0.4662 0.4906 0.0327 0.220 Uiso 1 1 calc R . . C15_5 C 0.5029(4) 0.4738(5) -0.0571(4) 0.170(7) Uani 1 1 d DU . . H15A_5 H 0.5223 0.4689 -0.0580 0.255 Uiso 1 1 calc R . . H15B_5 H 0.5116 0.4977 -0.0498 0.255 Uiso 1 1 calc R . . H15C_5 H 0.4929 0.4715 -0.0770 0.255 Uiso 1 1 calc R . . C16_5 C 0.3538(4) 0.4653(4) -0.0244(4) 0.176(5) Uani 1 1 d DU . . C17_5 C 0.3194(5) 0.4310(5) -0.0196(7) 0.258(13) Uani 1 1 d DU . . H17A_5 H 0.3000 0.4359 -0.0180 0.387 Uiso 1 1 calc R . . H17B_5 H 0.3210 0.4198 -0.0013 0.387 Uiso 1 1 calc R . . H17C_5 H 0.3152 0.4152 -0.0364 0.387 Uiso 1 1 calc R . . C18_5 C 0.3503(8) 0.4803(9) -0.0553(6) 0.307(15) Uani 1 1 d DU . . H18A_5 H 0.3301 0.4841 -0.0548 0.460 Uiso 1 1 calc R . . H18B_5 H 0.3468 0.4635 -0.0711 0.460 Uiso 1 1 calc R . . H18C_5 H 0.3717 0.5027 -0.0593 0.460 Uiso 1 1 calc R . . C19_5 C 0.3582(6) 0.4929(7) -0.0011(7) 0.300(16) Uani 1 1 d DU . . H19A_5 H 0.3368 0.4947 -0.0004 0.449 Uiso 1 1 calc R . . H19B_5 H 0.3783 0.5158 -0.0064 0.449 Uiso 1 1 calc R . . H19C_5 H 0.3622 0.4858 0.0185 0.449 Uiso 1 1 calc R . . C20_5 C 0.4321(4) 0.5096(4) -0.1572(4) 0.158(5) Uani 1 1 d DU . . C21_5 C 0.4668(5) 0.5446(5) -0.1637(5) 0.223(9) Uani 1 1 d DU . . H21A_5 H 0.4809 0.5402 -0.1781 0.335 Uiso 1 1 calc R . . H21B_5 H 0.4801 0.5537 -0.1453 0.335 Uiso 1 1 calc R . . H21C_5 H 0.4611 0.5618 -0.1719 0.335 Uiso 1 1 calc R . . C22_5 C 0.4092(6) 0.4961(5) -0.1858(4) 0.230(10) Uani 1 1 d DU . . H22A_5 H 0.4221 0.4914 -0.2012 0.345 Uiso 1 1 calc R . . H22B_5 H 0.4039 0.5140 -0.1929 0.345 Uiso 1 1 calc R . . H22C_5 H 0.3873 0.4744 -0.1813 0.345 Uiso 1 1 calc R . . C23_5 C 0.4104(5) 0.5180(5) -0.1343(5) 0.194(7) Uani 1 1 d DU . . H23A_5 H 0.4063 0.5364 -0.1423 0.291 Uiso 1 1 calc R . . H23B_5 H 0.4236 0.5262 -0.1157 0.291 Uiso 1 1 calc R . . H23C_5 H 0.3878 0.4967 -0.1306 0.291 Uiso 1 1 calc R . . O1_5 O 0.4753(3) 0.4483(3) -0.0368(3) 0.166(4) Uani 1 1 d DU . . O2_5 O 0.4647(3) 0.4025(3) -0.1209(3) 0.159(4) Uani 1 1 d DU . . C24_5 C 0.4426(5) 0.3675(4) -0.1307(4) 0.193(7) Uani 1 1 d DU . . H24A_5 H 0.4340 0.3677 -0.1510 0.232 Uiso 1 1 calc R . . H24B_5 H 0.4220 0.3556 -0.1175 0.232 Uiso 1 1 calc R . . C25_5 C 0.4628(6) 0.3472(5) -0.1308(3) 0.260(11) Uani 1 1 d DU . . O3_5 O 0.4451(6) 0.3157(4) -0.1354(6) 0.362(14) Uani 1 1 d DU . . N1_5 N 0.4983(5) 0.3661(5) -0.1259(4) 0.306(11) Uani 1 1 d DU . . H1_5 H 0.5070 0.3887 -0.1230 0.367 Uiso 1 1 calc R . . C26_5 C 0.5235(6) 0.3539(6) -0.1247(5) 0.382(13) Uani 1 1 d DU . . H26_5 H 0.5105 0.3277 -0.1254 0.459 Uiso 1 1 calc R . . C27_5 C 0.5448(6) 0.3662(7) -0.0951(5) 0.416(17) Uani 1 1 d DU . . C28_5 C 0.5516(5) 0.3685(7) -0.1507(3) 0.368(16) Uani 1 1 d DU . . H28A_5 H 0.5716 0.3913 -0.1444 0.441 Uiso 1 1 calc R . . H28B_5 H 0.5606 0.3521 -0.1535 0.441 Uiso 1 1 calc R . . C29_5 C 0.5382(4) 0.3737(5) -0.1811(3) 0.301(12) Uani 1 1 d DU . . C30_5 C 0.5574(4) 0.4060(5) -0.1963(3) 0.263(11) Uani 1 1 d DU . . H30_5 H 0.5784 0.4242 -0.1879 0.316 Uiso 1 1 calc R . . C31_5 C 0.5460(4) 0.4114(4) -0.2238(3) 0.284(12) Uani 1 1 d DU . . H31_5 H 0.5595 0.4330 -0.2339 0.341 Uiso 1 1 calc R . . C32_5 C 0.5142(4) 0.3845(4) -0.2363(3) 0.359(16) Uani 1 1 d DU . . C33_5 C 0.4949(4) 0.3522(4) -0.2214(3) 0.391(19) Uani 1 1 d DU . . H33_5 H 0.4739 0.3339 -0.2299 0.469 Uiso 1 1 calc R . . C34_5 C 0.5066(5) 0.3471(5) -0.1936(4) 0.380(16) Uani 1 1 d DU . . H34_5 H 0.4932 0.3255 -0.1833 0.456 Uiso 1 1 calc R . . Br_5 Br 0.49884(16) 0.3924(3) -0.27375(16) 0.528(7) Uani 1 1 d D . . O4_5 O 0.5434(8) 0.3904(9) -0.0797(8) 0.46(2) Uani 1 1 d DU . . O5_5 O 0.5634(7) 0.3509(4) -0.0893(7) 0.438(17) Uani 1 1 d DU . . C1_6 C 0.5382(4) 0.5428(4) 0.0085(3) 0.165(5) Uani 1 1 d DU . . C2_6 C 0.5023(4) 0.5271(4) 0.0009(3) 0.156(5) Uani 1 1 d DU . . C3_6 C 0.4923(4) 0.5464(4) -0.0171(3) 0.152(5) Uani 1 1 d DU . . H3_6 H 0.4682 0.5363 -0.0223 0.182 Uiso 1 1 calc R . . C4_6 C 0.5161(3) 0.5803(4) -0.0279(3) 0.150(4) Uani 1 1 d DU . . C5_6 C 0.5520(3) 0.5951(4) -0.0198(3) 0.163(5) Uani 1 1 d DU . . H5_6 H 0.5687 0.6178 -0.0267 0.196 Uiso 1 1 calc R . . C6_6 C 0.5633(4) 0.5766(4) -0.0017(3) 0.160(5) Uani 1 1 d DU . . C7_6 C 0.6025(4) 0.5935(5) 0.0065(4) 0.207(7) Uani 1 1 d DU . . H7A_6 H 0.6085 0.5748 0.0095 0.248 Uiso 1 1 calc R . . H7B_6 H 0.6068 0.6065 0.0254 0.248 Uiso 1 1 calc R . . C8_6 C 0.6268(3) 0.6191(5) -0.0178(3) 0.173(5) Uani 1 1 d DU . . C9_6 C 0.6372(4) 0.6552(4) -0.0169(4) 0.180(6) Uani 1 1 d DU . . H9_6 H 0.6294 0.6635 -0.0008 0.216 Uiso 1 1 calc R . . C10_6 C 0.6586(3) 0.6794(4) -0.0388(3) 0.168(5) Uani 1 1 d DU . . C11_6 C 0.6710(4) 0.6674(4) -0.0626(4) 0.166(5) Uani 1 1 d DU . . H11_6 H 0.6855 0.6832 -0.0776 0.199 Uiso 1 1 calc R . . C12_6 C 0.6613(3) 0.6314(4) -0.0637(3) 0.157(5) Uani 1 1 d DU . . C13_6 C 0.6393(4) 0.6075(4) -0.0419(4) 0.164(5) Uani 1 1 d DU . . C14_6 C 0.6751(4) 0.6184(5) -0.0900(4) 0.172(6) Uani 1 1 d DU . . H14A_6 H 0.6772 0.5981 -0.0833 0.207 Uiso 1 1 calc R . . H14B_6 H 0.6988 0.6374 -0.0957 0.207 Uiso 1 1 calc R . . C15_6 C 0.5982(5) 0.5489(5) -0.0605(5) 0.191(8) Uani 1 1 d DU . . H15A_6 H 0.5951 0.5252 -0.0614 0.287 Uiso 1 1 calc R . . H15B_6 H 0.5991 0.5576 -0.0807 0.287 Uiso 1 1 calc R . . H15C_6 H 0.5785 0.5481 -0.0498 0.287 Uiso 1 1 calc R . . C16_6 C 0.6675(5) 0.7183(5) -0.0358(5) 0.207(7) Uani 1 1 d DU . . C17_6 C 0.6876(7) 0.7401(6) -0.0642(5) 0.222(8) Uani 1 1 d DU . . H17A_6 H 0.6929 0.7645 -0.0619 0.333 Uiso 1 1 calc R . . H17B_6 H 0.6728 0.7298 -0.0818 0.333 Uiso 1 1 calc R . . H17C_6 H 0.7095 0.7396 -0.0666 0.333 Uiso 1 1 calc R . . C18_6 C 0.6915(6) 0.7376(7) -0.0084(5) 0.236(10) Uani 1 1 d DU . . H18A_6 H 0.6964 0.7619 -0.0078 0.354 Uiso 1 1 calc R . . H18B_6 H 0.7137 0.7375 -0.0102 0.354 Uiso 1 1 calc R . . H18C_6 H 0.6794 0.7254 0.0098 0.354 Uiso 1 1 calc R . . C19_6 C 0.6309(5) 0.7174(6) -0.0323(7) 0.274(14) Uani 1 1 d DU . . H19A_6 H 0.6352 0.7414 -0.0305 0.411 Uiso 1 1 calc R . . H19B_6 H 0.6189 0.7040 -0.0144 0.411 Uiso 1 1 calc R . . H19C_6 H 0.6162 0.7061 -0.0497 0.411 Uiso 1 1 calc R . . C20_6 C 0.5033(4) 0.6003(4) -0.0482(4) 0.175(5) Uani 1 1 d DU . . C21_6 C 0.4833(6) 0.5788(5) -0.0759(5) 0.216(9) Uani 1 1 d DU . . H21A_6 H 0.4654 0.5551 -0.0699 0.325 Uiso 1 1 calc R . . H21B_6 H 0.4999 0.5773 -0.0896 0.325 Uiso 1 1 calc R . . H21C_6 H 0.4720 0.5904 -0.0859 0.325 Uiso 1 1 calc R . . C22_6 C 0.4760(6) 0.6059(6) -0.0298(7) 0.250(11) Uani 1 1 d DU . . H22A_6 H 0.4576 0.5833 -0.0222 0.375 Uiso 1 1 calc R . . H22B_6 H 0.4656 0.6162 -0.0426 0.375 Uiso 1 1 calc R . . H22C_6 H 0.4881 0.6218 -0.0132 0.375 Uiso 1 1 calc R . . C23_6 C 0.5324(5) 0.6375(4) -0.0584(5) 0.203(8) Uani 1 1 d DU . . H23A_6 H 0.5219 0.6480 -0.0711 0.304 Uiso 1 1 calc R . . H23B_6 H 0.5504 0.6356 -0.0696 0.304 Uiso 1 1 calc R . . H23C_6 H 0.5430 0.6525 -0.0410 0.304 Uiso 1 1 calc R . . O1_6 O 0.6315(3) 0.5726(3) -0.0449(3) 0.192(5) Uani 1 1 d DU . . O2_6 O 0.5491(4) 0.5235(4) 0.0263(3) 0.196(5) Uani 1 1 d DU . . C24_6 C 0.5548(5) 0.5324(5) 0.0572(3) 0.223(9) Uani 1 1 d DU . . H24A_6 H 0.5384 0.5403 0.0637 0.268 Uiso 1 1 calc R . . H24B_6 H 0.5790 0.5522 0.0600 0.268 Uiso 1 1 calc R . . C25_6 C 0.5495(3) 0.5016(6) 0.0767(4) 0.237(10) Uani 1 1 d DU . . O3_6 O 0.5548(5) 0.5043(6) 0.1045(4) 0.297(11) Uani 1 1 d DU . . N1_6 N 0.5383(4) 0.4690(5) 0.0625(5) 0.264(8) Uani 1 1 d DU . . H1_6 H 0.5347 0.4661 0.0433 0.317 Uiso 1 1 calc R . . C26_6 C 0.5330(5) 0.4395(6) 0.0827(5) 0.359(15) Uani 1 1 d DU . . H26_6 H 0.5346 0.4481 0.1035 0.431 Uiso 1 1 calc R . . C27_6 C 0.5594(6) 0.4269(7) 0.0799(7) 0.47(2) Uani 1 1 d DU . . C28_6 C 0.4951(4) 0.4070(5) 0.0786(6) 0.310(12) Uani 1 1 d DU . . H28A_6 H 0.4943 0.3953 0.0597 0.373 Uiso 1 1 calc R . . H28B_6 H 0.4906 0.3901 0.0949 0.373 Uiso 1 1 calc R . . C29_6 C 0.4651(3) 0.4159(4) 0.0785(4) 0.250(9) Uani 1 1 d DU . . C30_6 C 0.4629(3) 0.4371(4) 0.1009(4) 0.221(8) Uani 1 1 d DU . . H30_6 H 0.4798 0.4459 0.1163 0.265 Uiso 1 1 calc R . . C31_6 C 0.4357(3) 0.4452(4) 0.1006(3) 0.236(9) Uani 1 1 d DU . . H31_6 H 0.4344 0.4596 0.1157 0.283 Uiso 1 1 calc R . . C32_6 C 0.4104(3) 0.4320(4) 0.0777(3) 0.222(9) Uani 1 1 d DU . . C33_6 C 0.4118(4) 0.4102(4) 0.0554(3) 0.259(10) Uani 1 1 d DU . . H33_6 H 0.3946 0.4010 0.0402 0.311 Uiso 1 1 calc R . . C34_6 C 0.4391(5) 0.4023(5) 0.0561(4) 0.282(12) Uani 1 1 d DU . . H34_6 H 0.4401 0.3875 0.0412 0.338 Uiso 1 1 calc R . . Br_6 Br 0.37270(11) 0.44220(11) 0.07763(18) 0.345(3) Uani 1 1 d D . . O4_6 O 0.5560(6) 0.4039(9) 0.0613(8) 0.399(17) Uani 1 1 d DU . . O5_6 O 0.5837(7) 0.4412(9) 0.1010(9) 0.56(3) Uani 1 1 d DU . . C1_7 C 0.6147(3) 0.3981(3) 0.3184(3) 0.130(4) Uani 1 1 d DU . . C2_7 C 0.6439(3) 0.4241(3) 0.3345(3) 0.131(4) Uani 1 1 d DU . . C3_7 C 0.6465(3) 0.4191(3) 0.3648(3) 0.139(4) Uani 1 1 d DU . . H3_7 H 0.6664 0.4364 0.3753 0.167 Uiso 1 1 calc R . . C4_7 C 0.6211(3) 0.3896(3) 0.3804(3) 0.131(4) Uani 1 1 d DU . . C5_7 C 0.5916(3) 0.3647(3) 0.3636(3) 0.140(4) Uani 1 1 d DU . . H5_7 H 0.5737 0.3447 0.3735 0.168 Uiso 1 1 calc R . . C6_7 C 0.5879(3) 0.3683(3) 0.3329(3) 0.130(4) Uani 1 1 d DU . . C7_7 C 0.5551(3) 0.3400(3) 0.3162(3) 0.143(4) Uani 1 1 d DU . . H7A_7 H 0.5371 0.3472 0.3161 0.172 Uiso 1 1 calc R . . H7B_7 H 0.5618 0.3394 0.2953 0.172 Uiso 1 1 calc R . . C8_7 C 0.5381(3) 0.3018(3) 0.3290(3) 0.139(4) Uani 1 1 d DU . . C9_7 C 0.5122(3) 0.2912(3) 0.3512(3) 0.140(4) Uani 1 1 d DU . . H9_7 H 0.5044 0.3068 0.3572 0.168 Uiso 1 1 calc R . . C10_7 C 0.4977(3) 0.2578(3) 0.3645(3) 0.139(4) Uani 1 1 d DU . . C11_7 C 0.5071(3) 0.2339(4) 0.3526(3) 0.140(5) Uani 1 1 d DU . . H11_7 H 0.4958 0.2105 0.3600 0.168 Uiso 1 1 calc R . . C12_7 C 0.5327(3) 0.2435(3) 0.3301(3) 0.135(4) Uani 1 1 d DU . . C13_7 C 0.5479(3) 0.2775(3) 0.3184(3) 0.133(4) Uani 1 1 d DU . . C14_7 C 0.5430(4) 0.2168(4) 0.3189(4) 0.153(5) Uani 1 1 d DU . . H14A_7 H 0.5476 0.2202 0.2973 0.184 Uiso 1 1 calc R . . H14B_7 H 0.5230 0.1928 0.3219 0.184 Uiso 1 1 calc R . . C15_7 C 0.6101(4) 0.3041(5) 0.3066(5) 0.187(8) Uani 1 1 d DU . . H15A_7 H 0.6263 0.3104 0.2898 0.281 Uiso 1 1 calc R . . H15B_7 H 0.6123 0.2872 0.3192 0.281 Uiso 1 1 calc R . . H15C_7 H 0.6159 0.3252 0.3181 0.281 Uiso 1 1 calc R . . C16_7 C 0.4721(4) 0.2481(4) 0.3908(3) 0.162(5) Uani 1 1 d DU . . C17_7 C 0.4432(5) 0.2565(6) 0.3835(5) 0.196(8) Uani 1 1 d DU . . H17A_7 H 0.4270 0.2499 0.4003 0.295 Uiso 1 1 calc R . . H17B_7 H 0.4304 0.2433 0.3658 0.295 Uiso 1 1 calc R . . H17C_7 H 0.4537 0.2817 0.3797 0.295 Uiso 1 1 calc R . . C18_7 C 0.4938(6) 0.2729(7) 0.4181(5) 0.267(12) Uani 1 1 d DU . . H18A_7 H 0.5132 0.2689 0.4232 0.401 Uiso 1 1 calc R . . H18B_7 H 0.4782 0.2675 0.4352 0.401 Uiso 1 1 calc R . . H18C_7 H 0.5033 0.2976 0.4125 0.401 Uiso 1 1 calc R . . C19_7 C 0.4582(7) 0.2105(5) 0.4035(6) 0.256(12) Uani 1 1 d DU . . H19A_7 H 0.4780 0.2066 0.4068 0.385 Uiso 1 1 calc R . . H19B_7 H 0.4417 0.1931 0.3895 0.385 Uiso 1 1 calc R . . H19C_7 H 0.4462 0.2083 0.4224 0.385 Uiso 1 1 calc R . . C20_7 C 0.6249(4) 0.3866(4) 0.4150(3) 0.152(4) Uani 1 1 d DU . . C21_7 C 0.5941(5) 0.3529(4) 0.4298(4) 0.177(6) Uani 1 1 d DU . . H21A_7 H 0.5719 0.3526 0.4267 0.266 Uiso 1 1 calc R . . H21B_7 H 0.5986 0.3532 0.4512 0.266 Uiso 1 1 calc R . . H21C_7 H 0.5927 0.3319 0.4209 0.266 Uiso 1 1 calc R . . C22_7 C 0.6268(6) 0.4195(5) 0.4305(4) 0.193(7) Uani 1 1 d DU . . H22A_7 H 0.6048 0.4195 0.4271 0.290 Uiso 1 1 calc R . . H22B_7 H 0.6465 0.4409 0.4222 0.290 Uiso 1 1 calc R . . H22C_7 H 0.6304 0.4185 0.4518 0.290 Uiso 1 1 calc R . . C23_7 C 0.6591(5) 0.3853(6) 0.4190(5) 0.205(8) Uani 1 1 d DU . . H23A_7 H 0.6628 0.3831 0.4401 0.307 Uiso 1 1 calc R . . H23B_7 H 0.6789 0.4069 0.4112 0.307 Uiso 1 1 calc R . . H23C_7 H 0.6572 0.3650 0.4083 0.307 Uiso 1 1 calc R . . O1_7 O 0.5732(3) 0.2880(3) 0.2953(3) 0.163(4) Uani 1 1 d DU . . O2_7 O 0.6118(3) 0.4020(3) 0.2874(3) 0.170(4) Uani 1 1 d DU . . C24_7 C 0.5943(5) 0.4202(5) 0.2799(4) 0.207(8) Uani 1 1 d DU . . H24A_7 H 0.5983 0.4373 0.2958 0.248 Uiso 1 1 calc R . . H24B_7 H 0.5688 0.4032 0.2791 0.248 Uiso 1 1 calc R . . C25_7 C 0.6056(4) 0.4398(4) 0.2504(4) 0.293(14) Uani 1 1 d DU . . O3_7 O 0.5916(5) 0.4574(6) 0.2423(6) 0.353(15) Uani 1 1 d DU . . N1_7 N 0.6304(5) 0.4349(5) 0.2363(4) 0.280(10) Uani 1 1 d DU . . H1_7 H 0.6385 0.4217 0.2432 0.337 Uiso 1 1 calc R . . C26_7 C 0.6419(5) 0.4546(6) 0.2076(4) 0.364(19) Uani 1 1 d DU . . H26_7 H 0.6288 0.4677 0.2055 0.437 Uiso 1 1 calc R . . C28_7 C 0.6828(5) 0.4835(5) 0.2093(3) 0.366(17) Uani 1 1 d DU . . H28A_7 H 0.6961 0.4709 0.2065 0.439 Uiso 1 1 calc R . . H28B_7 H 0.6880 0.4991 0.1919 0.439 Uiso 1 1 calc R . . C27_7 C 0.6356(7) 0.4334(7) 0.1795(5) 0.44(2) Uani 1 1 d DU . . C29_7 C 0.6986(4) 0.5074(3) 0.2370(3) 0.254(10) Uani 1 1 d DU . . C30_7 C 0.7264(4) 0.5067(4) 0.2527(3) 0.243(10) Uani 1 1 d DU . . H30_7 H 0.7348 0.4917 0.2463 0.291 Uiso 1 1 calc R . . C31_7 C 0.7412(4) 0.5283(4) 0.2775(3) 0.337(18) Uani 1 1 d DU . . H31_7 H 0.7590 0.5270 0.2885 0.404 Uiso 1 1 calc R . . C32_7 C 0.7299(4) 0.5522(3) 0.2866(3) 0.289(16) Uani 1 1 d DU . . C33_7 C 0.7017(4) 0.5522(4) 0.2720(3) 0.301(16) Uani 1 1 d DU . . H33_7 H 0.6934 0.5675 0.2781 0.361 Uiso 1 1 calc R . . C34_7 C 0.6856(4) 0.5284(4) 0.2477(3) 0.278(12) Uani 1 1 d DU . . H34_7 H 0.6655 0.5270 0.2386 0.334 Uiso 1 1 calc R . . Br_7 Br 0.74964(10) 0.57881(10) 0.32157(15) 0.287(2) Uani 1 1 d D . . O4_7 O 0.6529(13) 0.4172(14) 0.1765(10) 0.58(3) Uani 1 1 d DU . . O5_7 O 0.6142(10) 0.4376(9) 0.1614(5) 0.424(19) Uani 1 1 d DU . . C1_8 C 0.5509(3) 0.2902(3) -0.2916(3) 0.132(4) Uani 1 1 d DU . . C2_8 C 0.5452(3) 0.2605(3) -0.3080(3) 0.123(4) Uani 1 1 d DU . . C3_8 C 0.5528(3) 0.2653(3) -0.3386(3) 0.139(5) Uani 1 1 d DU . . H3_8 H 0.5495 0.2458 -0.3501 0.166 Uiso 1 1 calc R . . C4_8 C 0.5650(4) 0.2980(3) -0.3526(3) 0.141(4) Uani 1 1 d DU A . C5_8 C 0.5701(3) 0.3267(3) -0.3353(3) 0.129(4) Uani 1 1 d DU . . H5_8 H 0.5782 0.3488 -0.3447 0.155 Uiso 1 1 calc R . . C6_8 C 0.5637(3) 0.3241(3) -0.3044(3) 0.130(4) Uani 1 1 d DU . . C7_8 C 0.5683(4) 0.3564(3) -0.2852(3) 0.142(4) Uani 1 1 d DU . . H7A_8 H 0.5450 0.3544 -0.2825 0.171 Uiso 1 1 calc R . . H7B_8 H 0.5772 0.3552 -0.2653 0.171 Uiso 1 1 calc R . . C8_8 C 0.5938(3) 0.3927(3) -0.2991(3) 0.139(4) Uani 1 1 d DU . . C9_8 C 0.5803(3) 0.4057(3) -0.3211(3) 0.127(4) Uani 1 1 d DU . . H9_8 H 0.5562 0.3928 -0.3264 0.152 Uiso 1 1 calc R . . C10_8 C 0.6028(3) 0.4380(3) -0.3351(3) 0.126(4) Uani 1 1 d DU . . C11_8 C 0.6379(3) 0.4572(3) -0.3250(3) 0.134(4) Uani 1 1 d DU . . H11_8 H 0.6528 0.4797 -0.3335 0.160 Uiso 1 1 calc R . . C12_8 C 0.6520(3) 0.4449(3) -0.3030(3) 0.135(4) Uani 1 1 d DU . . C13_8 C 0.6293(3) 0.4120(3) -0.2897(3) 0.134(4) Uani 1 1 d DU . . C14_8 C 0.6919(4) 0.4681(4) -0.2946(4) 0.148(5) Uani 1 1 d DU . . H14A_8 H 0.6942 0.4687 -0.2727 0.178 Uiso 1 1 calc R . . H14B_8 H 0.7005 0.4924 -0.3015 0.178 Uiso 1 1 calc R . . C15_8 C 0.6511(5) 0.3728(4) -0.2768(4) 0.152(5) Uani 1 1 d DU . . H15A_8 H 0.6612 0.3663 -0.2603 0.228 Uiso 1 1 calc R . . H15B_8 H 0.6678 0.3817 -0.2933 0.228 Uiso 1 1 calc R . . H15C_8 H 0.6293 0.3522 -0.2833 0.228 Uiso 1 1 calc R . . C16_8 C 0.5902(3) 0.4526(3) -0.3610(3) 0.135(4) Uani 1 1 d DU . . C17_8 C 0.5975(4) 0.4905(4) -0.3564(4) 0.158(5) Uani 1 1 d DU . . H17A_8 H 0.5888 0.4975 -0.3735 0.237 Uiso 1 1 calc R . . H17B_8 H 0.6229 0.5064 -0.3544 0.237 Uiso 1 1 calc R . . H17C_8 H 0.5855 0.4915 -0.3384 0.237 Uiso 1 1 calc R . . C18_8 C 0.5494(4) 0.4292(5) -0.3662(5) 0.206(8) Uani 1 1 d DU . . H18A_8 H 0.5434 0.4048 -0.3698 0.310 Uiso 1 1 calc R . . H18B_8 H 0.5426 0.4380 -0.3835 0.310 Uiso 1 1 calc R . . H18C_8 H 0.5368 0.4302 -0.3487 0.310 Uiso 1 1 calc R . . C19_8 C 0.6133(5) 0.4524(5) -0.3887(3) 0.162(5) Uani 1 1 d DU . . H19A_8 H 0.6085 0.4284 -0.3922 0.244 Uiso 1 1 calc R . . H19B_8 H 0.6383 0.4677 -0.3843 0.244 Uiso 1 1 calc R . . H19C_8 H 0.6071 0.4611 -0.4064 0.244 Uiso 1 1 calc R . . C20_8 C 0.5725(4) 0.3023(4) -0.3860(3) 0.159(5) Uani 1 1 d DU . . C21_8 C 0.5718(11) 0.2683(7) -0.3974(8) 0.166(13) Uani 0.56(3) 1 d PDU A 1 H21A_8 H 0.5764 0.2703 -0.4188 0.250 Uiso 0.56(3) 1 calc PR A 1 H21B_8 H 0.5487 0.2478 -0.3935 0.250 Uiso 0.56(3) 1 calc PR A 1 H21C_8 H 0.5899 0.2655 -0.3871 0.250 Uiso 0.56(3) 1 calc PR A 1 C22_8 C 0.6091(9) 0.3355(9) -0.3918(11) 0.26(2) Uani 0.56(3) 1 d PDU A 1 H22A_8 H 0.6138 0.3382 -0.4132 0.390 Uiso 0.56(3) 1 calc PR A 1 H22B_8 H 0.6274 0.3327 -0.3818 0.390 Uiso 0.56(3) 1 calc PR A 1 H22C_8 H 0.6092 0.3563 -0.3841 0.390 Uiso 0.56(3) 1 calc PR A 1 C23_8 C 0.5430(11) 0.3064(14) -0.4022(9) 0.227(18) Uani 0.56(3) 1 d PDU A 1 H23A_8 H 0.5478 0.3091 -0.4236 0.341 Uiso 0.56(3) 1 calc PR A 1 H23B_8 H 0.5428 0.3272 -0.3946 0.341 Uiso 0.56(3) 1 calc PR A 1 H23C_8 H 0.5201 0.2855 -0.3986 0.341 Uiso 0.56(3) 1 calc PR A 1 C35_8 C 0.5385(5) 0.2767(8) -0.4039(7) 0.148(13) Uani 0.44(3) 1 d PDU A 2 H35A_8 H 0.5436 0.2797 -0.4252 0.222 Uiso 0.44(3) 1 calc PR A 2 H35B_8 H 0.5198 0.2819 -0.3993 0.222 Uiso 0.44(3) 1 calc PR A 2 H35C_8 H 0.5309 0.2523 -0.3982 0.222 Uiso 0.44(3) 1 calc PR A 2 C36_8 C 0.5865(10) 0.3403(5) -0.3991(8) 0.165(14) Uani 0.44(3) 1 d PDU A 2 H36A_8 H 0.5905 0.3400 -0.4204 0.247 Uiso 0.44(3) 1 calc PR A 2 H36B_8 H 0.6086 0.3568 -0.3893 0.247 Uiso 0.44(3) 1 calc PR A 2 H36C_8 H 0.5691 0.3476 -0.3956 0.247 Uiso 0.44(3) 1 calc PR A 2 C37_8 C 0.6009(7) 0.2913(9) -0.3920(7) 0.132(11) Uani 0.44(3) 1 d PDU A 2 H37A_8 H 0.6066 0.2937 -0.4131 0.198 Uiso 0.44(3) 1 calc PR A 2 H37B_8 H 0.5916 0.2668 -0.3859 0.198 Uiso 0.44(3) 1 calc PR A 2 H37C_8 H 0.6222 0.3065 -0.3806 0.198 Uiso 0.44(3) 1 calc PR A 2 C24_8 C 0.5124(5) 0.2833(5) -0.2507(4) 0.194(8) Uani 1 1 d DU . . H24A_8 H 0.4943 0.2713 -0.2662 0.233 Uiso 1 1 calc R . . H24B_8 H 0.5159 0.3072 -0.2481 0.233 Uiso 1 1 calc R . . C25_8 C 0.4991(5) 0.2632(3) -0.2217(4) 0.240(10) Uani 1 1 d DU . . O1_8 O 0.6437(3) 0.3998(3) -0.2672(3) 0.153(4) Uani 1 1 d DU . . O2_8 O 0.5442(3) 0.2860(3) -0.2603(3) 0.153(4) Uani 1 1 d DU . . O3_8 O 0.4705(7) 0.2561(6) -0.2104(6) 0.377(16) Uani 1 1 d DU . . N1_8 N 0.5202(6) 0.2531(4) -0.2080(3) 0.255(8) Uani 1 1 d DU . . H1_8 H 0.5405 0.2585 -0.2160 0.306 Uiso 1 1 calc R . . C26_8 C 0.5094(6) 0.2331(5) -0.1800(4) 0.344(14) Uani 1 1 d DU . . H26_8 H 0.4835 0.2228 -0.1776 0.413 Uiso 1 1 calc R . . C27_8 C 0.5275(9) 0.2579(6) -0.1543(5) 0.371(18) Uani 1 1 d DU . . C28_8 C 0.5178(7) 0.2014(4) -0.1831(4) 0.362(16) Uani 1 1 d DU . . H28A_8 H 0.5433 0.2113 -0.1863 0.434 Uiso 1 1 calc R . . H28B_8 H 0.5114 0.1878 -0.1644 0.434 Uiso 1 1 calc R . . C29_8 C 0.4973(5) 0.1763(3) -0.2092(3) 0.277(12) Uani 1 1 d DU . . C30_8 C 0.5139(4) 0.1646(4) -0.2290(3) 0.242(9) Uani 1 1 d DU . . H30_8 H 0.5378 0.1711 -0.2259 0.290 Uiso 1 1 calc R . . C31_8 C 0.4954(3) 0.1429(4) -0.2537(3) 0.220(8) Uani 1 1 d DU . . H31_8 H 0.5068 0.1352 -0.2671 0.265 Uiso 1 1 calc R . . C32_8 C 0.4599(3) 0.1330(3) -0.2580(2) 0.195(8) Uani 1 1 d DU . . C33_8 C 0.4431(4) 0.1450(4) -0.2380(3) 0.261(11) Uani 1 1 d DU . . H33_8 H 0.4193 0.1389 -0.2412 0.313 Uiso 1 1 calc R . . C34_8 C 0.4616(5) 0.1657(4) -0.2137(3) 0.262(10) Uani 1 1 d DU . . H34_8 H 0.4499 0.1728 -0.2000 0.314 Uiso 1 1 calc R . . Br_8 Br 0.43435(11) 0.10602(9) -0.29149(12) 0.255(2) Uani 1 1 d D . . O4_8 O 0.5617(8) 0.2756(11) -0.1563(8) 0.50(3) Uani 1 1 d DU . . O5_8 O 0.5068(8) 0.2598(8) -0.1335(5) 0.393(16) Uani 1 1 d DU . . K_9 K 0.5794(3) 0.4726(3) 0.1556(4) 0.435(9) Uani 1 1 d D . . K_10 K 0.6195(7) 0.4141(5) 0.1131(4) 0.64(2) Uani 1 1 d D . . K_11 K 0.4333(5) 0.2468(3) -0.1209(3) 0.439(10) Uani 1 1 d D . . K_12 K 0.5406(5) 0.2869(3) -0.0878(3) 0.486(12) Uani 1 1 d D . . C_13 C 0.5330(10) 0.4589(10) 0.2982(7) 0.286(14) Uiso 1 1 d DU . . O_13 O 0.5319(8) 0.4584(7) 0.2653(7) 0.326(11) Uiso 1 1 d DU . . C_14 C 0.2942(10) 0.2250(11) -0.0887(9) 0.285(14) Uiso 1 1 d DU . . O_14 O 0.3018(19) 0.1970(16) -0.0964(15) 0.61(4) Uiso 1 1 d DU . . C_15 C 0.4341(13) 0.2068(13) -0.2818(11) 0.35(2) Uiso 1 1 d DU . . O_15 O 0.4088(12) 0.1967(13) -0.2573(10) 0.46(2) Uiso 1 1 d DU . . C_16 C 0.6269(17) 0.4160(15) 0.5301(13) 0.39(3) Uiso 1 1 d DU . . O1_16 O 0.5884(17) 0.4008(16) 0.5327(13) 0.35(3) Uiso 0.54(5) 1 d PDU B 1 O2_16 O 0.6361(14) 0.3904(15) 0.5192(12) 0.30(3) Uiso 0.46(5) 1 d PDU B 2 C_17 C 0.3601(15) 0.3012(14) -0.1696(12) 0.38(2) Uiso 1 1 d DU . . O_17 O 0.3644(12) 0.2795(12) -0.1481(10) 0.45(2) Uiso 1 1 d DU . . C_18 C 0.6580(15) 0.2599(15) -0.1981(13) 0.44(3) Uiso 1 1 d DU . . O_18 O 0.6772(13) 0.2983(15) -0.1942(13) 0.56(3) Uiso 1 1 d DU . . C_19 C 0.532(2) 0.249(2) 0.5005(19) 0.52(5) Uiso 1 1 d DU . . O_19 O 0.542(2) 0.286(2) 0.4983(17) 0.64(4) Uiso 1 1 d DU . . C_20 C 0.4547(14) 0.2472(12) 0.0539(10) 0.36(2) Uiso 1 1 d DU . . O_20 O 0.4446(9) 0.2215(9) 0.0307(8) 0.359(13) Uiso 1 1 d DU . . C_21 C 0.562(3) 0.297(2) 0.087(2) 0.55(5) Uiso 1 1 d DU . . O_21 O 0.553(2) 0.272(2) 0.062(2) 0.71(5) Uiso 1 1 d DU . . C_22 C 0.6021(15) 0.4876(15) -0.0009(13) 0.38(2) Uiso 1 1 d DU . . O_22 O 0.6250(15) 0.4724(15) 0.0012(13) 0.52(3) Uiso 1 1 d DU . . C_23 C 0.626(2) 0.470(2) -0.1111(16) 0.47(3) Uiso 1 1 d DU . . O_23 O 0.618(2) 0.477(2) -0.0805(17) 0.67(5) Uiso 1 1 d DU . . O_1001 O 0.6104(9) 0.315(3) -0.103(2) 0.83(6) Uiso 1 1 d D . . O_1002 O 0.5443(14) 0.2955(14) -0.0273(4) 0.50(3) Uiso 1 1 d D . . O_1003 O 0.5190(10) 0.3546(10) 0.0192(8) 0.400(16) Uiso 1 1 d . . . O_1004 O 0.5813(10) 0.227(4) -0.0331(12) 1.11(11) Uiso 1 1 d D . . O_1005 O 0.6114(19) 0.245(2) -0.0861(11) 0.72(5) Uiso 1 1 d D . . O_1006 O 0.6053(14) 0.2521(16) -0.1438(11) 0.60(4) Uiso 1 1 d D . . O_1007 O 0.4903(13) 0.5392(18) 0.1299(11) 0.65(4) Uiso 1 1 d . . . O_1008 O 0.6090(19) 0.4008(18) 0.0531(6) 0.61(4) Uiso 1 1 d D . . O_1009 O 0.5155(8) 0.4256(8) 0.0030(7) 0.350(13) Uiso 1 1 d . . . O_1010 O 0.7452(13) 0.3348(17) -0.2071(15) 0.61(3) Uiso 1 1 d D . . O_1011 O 0.6482(15) 0.3549(14) 0.1613(12) 0.56(3) Uiso 1 1 d D . . O_1012 O 0.4407(9) 0.3066(9) 0.0253(7) 0.365(14) Uiso 1 1 d . . . O_1013 O 0.4935(13) 0.2357(13) 0.1375(10) 0.48(2) Uiso 1 1 d . . . O_1014 O 0.6592(14) 0.3946(14) 0.2309(15) 0.60(4) Uiso 1 1 d D . . O_1015 O 0.3044(14) 0.0545(15) -0.1440(12) 0.54(3) Uiso 1 1 d D . . O_1016 O 0.7138(13) 0.3851(18) 0.2233(16) 0.64(4) Uiso 1 1 d D . . O_1017 O 0.5658(17) 0.4913(17) 0.2102(8) 0.58(3) Uiso 1 1 d D . . O_1018 O 0.4162(15) 0.2401(14) -0.1799(5) 0.54(3) Uiso 1 1 d D . . O_1019 O 0.3621(15) 0.2146(15) -0.1305(14) 0.58(3) Uiso 1 1 d D . . O_1020 O 0.2991(15) 0.1654(17) -0.1489(16) 0.66(4) Uiso 1 1 d D . . O_1021 O 0.3502(19) 0.0931(19) -0.1856(15) 0.70(5) Uiso 1 1 d D . . O1_1022 O 0.5393(15) 0.3568(15) 0.5108(12) 0.42(3) Uiso 0.76(4) 1 d PU C 1 O2_1022 O 0.5640(15) 0.3382(15) 0.5152(12) 0.18(3) Uiso 0.24(4) 1 d PU C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1_1 0.122(7) 0.131(11) 0.124(9) -0.031(8) -0.018(6) 0.040(8) C2_1 0.127(7) 0.139(12) 0.132(9) -0.019(8) -0.024(7) 0.062(9) C3_1 0.135(8) 0.184(14) 0.116(9) -0.003(9) -0.007(7) 0.081(10) C4_1 0.118(7) 0.156(11) 0.123(9) -0.002(8) 0.001(6) 0.071(8) C5_1 0.134(8) 0.158(13) 0.131(10) 0.011(9) -0.009(7) 0.061(10) C6_1 0.136(8) 0.139(12) 0.136(9) 0.004(8) -0.002(7) 0.059(9) C7_1 0.147(10) 0.114(10) 0.146(8) 0.006(7) -0.003(6) 0.040(9) C8_1 0.132(10) 0.137(12) 0.125(8) 0.006(7) 0.012(7) 0.048(8) C9_1 0.177(13) 0.110(10) 0.129(10) 0.000(8) -0.005(8) 0.067(10) C10_1 0.166(10) 0.105(10) 0.154(12) -0.004(8) -0.014(8) 0.061(8) C11_1 0.186(13) 0.130(11) 0.105(9) 0.021(7) 0.004(8) 0.089(10) C12_1 0.151(11) 0.111(8) 0.120(9) 0.018(6) 0.005(7) 0.056(8) C13_1 0.138(11) 0.121(11) 0.130(10) 0.013(7) 0.012(7) 0.054(8) C14_1 0.151(11) 0.137(8) 0.121(9) 0.014(6) 0.007(8) 0.075(8) C15_1 0.174(14) 0.115(10) 0.141(12) 0.003(8) -0.001(10) 0.062(10) C16_1 0.197(11) 0.120(10) 0.153(10) -0.005(8) -0.016(10) 0.091(8) C17_1 0.178(10) 0.178(12) 0.144(12) 0.006(9) -0.001(10) 0.097(8) C18_1 0.208(17) 0.187(15) 0.168(12) 0.040(11) 0.014(13) 0.115(13) C19_1 0.24(2) 0.181(15) 0.158(11) -0.009(10) -0.005(12) 0.127(14) C20_1 0.122(7) 0.238(18) 0.138(11) -0.001(9) 0.001(7) 0.081(11) C21_1 0.132(15) 0.37(3) 0.194(13) 0.069(18) 0.010(12) -0.013(18) C22_1 0.137(15) 0.30(2) 0.37(3) -0.085(19) 0.014(18) 0.124(17) C23_1 0.107(10) 0.212(17) 0.197(14) -0.024(12) 0.036(10) 0.021(11) C24_1 0.152(10) 0.145(10) 0.187(15) 0.004(12) -0.027(12) 0.015(8) C25_1 0.140(12) 0.233(15) 0.31(3) 0.03(2) -0.038(19) -0.003(10) O1_1 0.156(8) 0.159(8) 0.126(7) 0.015(6) 0.008(6) 0.081(7) O2_1 0.127(6) 0.149(8) 0.178(9) -0.026(7) -0.002(6) 0.034(6) O3_1 0.207(15) 0.268(15) 0.39(3) 0.088(19) -0.122(18) -0.070(13) N1_1 0.183(15) 0.36(2) 0.51(4) -0.13(3) -0.10(2) 0.124(19) C26_1 0.146(18) 0.47(4) 0.78(4) -0.12(3) -0.08(3) 0.11(2) C27_1 0.29(3) 0.36(5) 0.98(5) -0.04(4) 0.18(4) 0.12(4) C28_1 0.15(2) 0.56(5) 0.85(5) -0.11(4) -0.18(3) 0.20(3) C29_1 0.16(2) 0.34(3) 0.75(4) -0.07(3) -0.22(2) 0.14(3) C30_1 0.21(2) 0.24(2) 0.63(5) 0.00(3) -0.24(2) 0.08(2) C31_1 0.27(3) 0.183(16) 0.57(5) -0.09(2) -0.29(3) 0.04(2) C32_1 0.167(19) 0.191(19) 0.59(4) -0.09(2) -0.25(2) 0.069(17) C33_1 0.22(2) 0.186(16) 0.64(4) -0.10(2) -0.30(2) 0.089(18) C34_1 0.27(4) 0.23(2) 0.72(5) -0.12(2) -0.26(3) 0.16(2) Br_1 0.518(10) 0.413(7) 0.387(7) -0.107(6) -0.276(7) 0.286(7) O4_1 0.46(4) 0.66(9) 1.11(10) -0.42(9) 0.37(5) -0.13(6) O5_1 0.35(3) 0.35(4) 1.41(9) 0.06(6) 0.30(5) 0.19(3) C1_2 0.138(10) 0.130(8) 0.132(10) -0.010(8) -0.008(7) 0.064(8) C2_2 0.163(11) 0.129(7) 0.115(10) -0.003(7) 0.006(8) 0.070(8) C3_2 0.140(11) 0.135(9) 0.188(15) 0.027(9) 0.008(8) 0.079(9) C4_2 0.113(8) 0.128(9) 0.202(14) 0.020(9) -0.003(7) 0.057(7) C5_2 0.130(10) 0.111(9) 0.180(14) -0.002(8) -0.006(8) 0.058(8) C6_2 0.130(10) 0.125(8) 0.162(13) -0.016(8) -0.019(8) 0.061(8) C7_2 0.174(12) 0.148(9) 0.156(11) -0.010(8) 0.005(9) 0.095(9) C8_2 0.140(10) 0.151(9) 0.166(12) -0.006(8) 0.001(8) 0.090(7) C9_2 0.176(12) 0.147(10) 0.142(12) -0.020(8) -0.029(9) 0.086(7) C10_2 0.142(9) 0.141(8) 0.148(12) -0.020(7) -0.011(7) 0.082(7) C11_2 0.128(9) 0.134(9) 0.148(11) 0.006(8) 0.010(7) 0.071(7) C12_2 0.125(9) 0.141(9) 0.147(11) -0.009(7) 0.007(7) 0.073(6) C13_2 0.102(8) 0.160(10) 0.181(13) 0.018(8) 0.015(7) 0.069(6) C14_2 0.114(10) 0.155(12) 0.169(12) 0.001(9) 0.002(7) 0.076(9) C15_2 0.208(16) 0.184(13) 0.152(14) -0.011(11) 0.008(12) 0.131(13) C16_2 0.153(10) 0.157(9) 0.200(14) -0.033(11) -0.023(8) 0.084(7) C17_2 0.171(16) 0.141(9) 0.29(2) -0.037(14) -0.030(16) 0.070(10) C18_2 0.22(2) 0.21(2) 0.31(2) 0.03(2) -0.126(18) 0.022(17) C19_2 0.175(17) 0.22(2) 0.33(2) -0.01(2) 0.062(17) 0.094(15) C20_2 0.107(9) 0.175(13) 0.223(16) 0.026(9) 0.000(8) 0.069(8) C21_2 0.148(14) 0.26(2) 0.31(2) -0.03(2) 0.004(16) -0.005(16) C22_2 0.165(16) 0.213(17) 0.30(3) 0.084(15) 0.067(15) 0.121(14) C23_2 0.202(18) 0.25(2) 0.244(17) 0.084(15) 0.076(13) 0.164(18) O1_2 0.129(6) 0.135(7) 0.172(9) -0.014(6) 0.008(6) 0.067(5) O2_2 0.201(10) 0.147(8) 0.158(8) -0.005(7) 0.047(8) 0.087(8) C24_2 0.29(2) 0.174(14) 0.159(10) -0.004(10) 0.054(12) 0.131(12) C25_2 0.35(2) 0.174(15) 0.177(12) 0.028(10) 0.097(14) 0.171(13) O3_2 0.52(3) 0.244(16) 0.186(12) 0.021(10) 0.144(15) 0.225(18) N1_2 0.293(19) 0.184(13) 0.266(19) 0.030(11) 0.101(14) 0.140(12) C26_2 0.306(19) 0.258(16) 0.45(4) 0.06(2) 0.20(2) 0.156(15) C27_2 0.32(2) 0.29(4) 0.58(5) 0.05(4) 0.18(3) 0.19(3) C28_2 0.28(2) 0.223(16) 0.39(3) 0.11(2) 0.17(2) 0.128(19) C29_2 0.26(2) 0.148(19) 0.29(3) 0.072(14) 0.103(15) 0.079(17) C30_2 0.189(16) 0.21(2) 0.25(2) 0.037(14) 0.035(15) 0.091(16) C31_2 0.171(15) 0.150(15) 0.218(17) 0.058(12) 0.027(12) 0.047(13) C32_2 0.202(16) 0.144(16) 0.173(16) 0.075(11) 0.027(11) 0.061(13) C33_2 0.30(2) 0.172(18) 0.168(15) 0.086(11) 0.088(15) 0.079(17) C34_2 0.27(2) 0.127(15) 0.26(2) 0.051(14) 0.131(16) 0.039(17) Br_2 0.271(3) 0.209(3) 0.229(3) 0.0516(19) 0.006(2) 0.128(2) O4_2 0.32(3) 0.45(5) 0.77(6) -0.16(6) 0.02(4) 0.20(4) O5_2 0.41(4) 0.41(4) 0.67(5) 0.02(4) 0.21(4) 0.28(3) C1_3 0.098(9) 0.144(8) 0.158(11) 0.001(8) -0.011(7) 0.063(7) C2_3 0.115(10) 0.146(8) 0.130(10) 0.001(8) -0.012(8) 0.059(8) C3_3 0.145(12) 0.142(8) 0.152(11) -0.025(9) -0.024(8) 0.079(9) C4_3 0.169(12) 0.147(8) 0.141(12) -0.026(8) -0.026(9) 0.089(9) C5_3 0.133(11) 0.168(8) 0.122(10) 0.007(8) -0.004(8) 0.069(9) C6_3 0.111(10) 0.162(8) 0.152(11) 0.025(8) 0.002(7) 0.066(8) C7_3 0.158(11) 0.173(10) 0.138(11) 0.037(9) 0.013(8) 0.072(10) C8_3 0.164(11) 0.135(12) 0.136(10) 0.031(7) 0.004(8) 0.075(9) C9_3 0.141(11) 0.188(15) 0.129(10) 0.029(8) 0.024(7) 0.081(11) C10_3 0.169(12) 0.203(14) 0.106(8) 0.035(7) 0.022(7) 0.105(10) C11_3 0.132(11) 0.198(16) 0.122(10) 0.016(8) 0.012(8) 0.078(10) C12_3 0.148(11) 0.131(11) 0.129(10) 0.026(7) 0.009(7) 0.064(9) C13_3 0.157(11) 0.125(11) 0.124(9) 0.024(7) -0.002(8) 0.062(10) C14_3 0.158(12) 0.144(12) 0.135(11) 0.022(9) 0.005(10) 0.075(10) C15_3 0.183(16) 0.188(16) 0.126(10) 0.006(9) -0.029(11) 0.088(13) C16_3 0.182(13) 0.233(17) 0.121(10) 0.018(8) 0.013(9) 0.113(9) C17_3 0.213(18) 0.27(2) 0.111(10) 0.027(12) -0.007(11) 0.116(15) C18_3 0.249(18) 0.30(3) 0.137(14) 0.000(14) 0.026(14) 0.176(19) C19_3 0.227(15) 0.194(14) 0.183(17) -0.007(11) 0.022(14) 0.108(10) C20_3 0.206(16) 0.170(9) 0.206(15) -0.038(12) -0.087(14) 0.083(12) C21_3 0.191(17) 0.23(3) 0.87(8) -0.02(5) -0.15(3) 0.075(19) C22_3 0.34(3) 0.123(10) 0.233(19) -0.057(11) -0.10(2) 0.085(15) C23_3 0.62(5) 0.121(16) 0.225(16) -0.067(12) 0.02(3) 0.03(3) O1_3 0.191(10) 0.153(9) 0.137(7) 0.003(5) -0.001(7) 0.066(8) O2_3 0.151(8) 0.145(7) 0.189(10) 0.031(7) -0.024(7) 0.035(6) C24_3 0.127(12) 0.33(3) 0.38(3) 0.08(2) -0.040(13) -0.026(16) C25_3 0.206(15) 0.18(2) 0.54(3) 0.06(2) -0.175(17) 0.014(17) O3_3 0.190(15) 0.26(3) 0.85(5) 0.08(3) -0.16(2) -0.037(17) N1_3 0.34(3) 0.25(3) 0.53(3) -0.09(2) -0.27(2) 0.15(2) C26_3 0.48(4) 0.32(3) 0.69(4) -0.19(2) -0.40(3) 0.20(3) C27_3 0.79(6) 0.26(4) 0.88(6) -0.21(3) -0.34(5) 0.26(4) C28_3 0.38(3) 0.44(3) 0.53(4) -0.21(3) -0.31(3) 0.25(3) C29_3 0.31(4) 0.35(3) 0.27(3) -0.10(2) -0.160(19) 0.16(2) C30_3 0.20(2) 0.37(3) 0.27(3) -0.16(2) -0.095(16) 0.08(2) C31_3 0.24(3) 0.33(2) 0.19(3) -0.05(2) -0.100(15) 0.08(2) C32_3 0.21(3) 0.25(2) 0.20(3) -0.074(17) -0.146(18) 0.085(18) C33_3 0.166(19) 0.30(3) 0.27(3) -0.03(2) -0.112(15) 0.08(2) C34_3 0.25(3) 0.27(2) 0.27(3) -0.01(2) -0.119(16) 0.08(2) Br_3 0.412(7) 0.319(6) 0.547(10) -0.074(6) -0.287(8) 0.168(5) O4_3 1.08(12) 0.30(4) 1.27(13) -0.12(5) 0.04(9) 0.38(6) O5_3 0.82(7) 0.33(4) 0.90(8) -0.17(4) -0.49(6) 0.28(5) C1_4 0.159(13) 0.138(8) 0.163(12) 0.010(8) 0.035(9) 0.083(8) C2_4 0.124(11) 0.140(8) 0.172(13) 0.003(8) 0.027(8) 0.071(8) C3_4 0.139(12) 0.151(9) 0.166(13) -0.007(9) 0.009(9) 0.066(9) C4_4 0.125(10) 0.155(8) 0.141(11) -0.006(7) -0.006(7) 0.074(7) C5_4 0.175(13) 0.157(8) 0.122(10) 0.006(8) 0.003(8) 0.098(9) C6_4 0.174(12) 0.147(8) 0.135(11) 0.032(8) 0.035(8) 0.099(8) C7_4 0.204(15) 0.177(12) 0.204(16) 0.038(11) 0.083(12) 0.109(10) C8_4 0.192(14) 0.206(16) 0.143(11) 0.027(10) 0.053(8) 0.121(14) C9_4 0.238(17) 0.26(2) 0.127(11) 0.025(10) 0.012(10) 0.181(16) C10_4 0.202(14) 0.250(17) 0.109(8) 0.023(8) 0.009(8) 0.156(13) C11_4 0.198(14) 0.232(18) 0.114(10) 0.024(9) 0.009(8) 0.146(14) C12_4 0.186(14) 0.203(16) 0.137(11) 0.012(10) 0.003(9) 0.116(13) C13_4 0.182(14) 0.184(15) 0.127(9) 0.019(9) 0.034(8) 0.091(12) C14_4 0.137(12) 0.196(17) 0.162(13) 0.005(13) -0.003(9) 0.061(11) C15_4 0.195(17) 0.185(15) 0.132(10) 0.010(9) 0.029(11) 0.092(14) C16_4 0.232(13) 0.32(2) 0.101(9) 0.006(9) 0.007(9) 0.190(14) C17_4 0.27(2) 0.29(3) 0.150(14) -0.010(13) -0.026(14) 0.20(2) C18_4 0.43(3) 0.30(2) 0.153(14) -0.060(13) -0.123(19) 0.26(2) C19_4 0.224(14) 0.42(3) 0.154(17) -0.065(16) -0.042(14) 0.164(15) C20_4 0.162(11) 0.168(9) 0.185(14) -0.032(9) -0.009(11) 0.066(10) C21_4 0.181(15) 0.22(3) 0.67(6) -0.17(3) -0.12(2) 0.076(18) C22_4 0.32(3) 0.24(2) 0.186(16) -0.085(16) 0.001(18) 0.11(2) C23_4 0.45(4) 0.141(14) 0.212(18) -0.007(13) 0.01(2) 0.12(2) O1_4 0.253(14) 0.204(12) 0.125(7) 0.006(7) 0.043(7) 0.071(11) O2_4 0.195(11) 0.130(7) 0.177(10) 0.024(6) 0.068(8) 0.080(7) C24_4 0.28(2) 0.158(14) 0.224(18) 0.046(11) 0.063(15) 0.127(16) C25_4 0.30(2) 0.147(15) 0.251(18) 0.059(12) 0.139(15) 0.119(16) O3_4 0.35(2) 0.161(13) 0.43(3) 0.038(15) 0.09(2) 0.146(15) N1_4 0.45(3) 0.168(15) 0.28(2) -0.020(14) 0.031(19) 0.136(18) C26_4 0.61(4) 0.26(3) 0.40(3) -0.12(2) 0.00(3) 0.22(3) C27_4 0.61(4) 0.54(6) 0.54(6) -0.20(5) 0.00(3) -0.05(4) C28_4 0.54(3) 0.38(4) 0.31(3) -0.17(3) -0.07(3) 0.26(3) C29_4 0.55(3) 0.34(3) 0.26(4) -0.15(2) -0.04(2) 0.26(3) C30_4 0.55(4) 0.35(4) 0.25(3) -0.15(2) -0.08(3) 0.30(3) C31_4 0.54(4) 0.33(3) 0.22(2) -0.12(2) -0.02(3) 0.32(2) C32_4 0.45(4) 0.27(3) 0.16(2) -0.017(17) 0.06(2) 0.21(3) C33_4 0.45(3) 0.26(3) 0.26(3) 0.00(2) 0.10(3) 0.21(3) C34_4 0.45(4) 0.23(2) 0.29(3) -0.05(2) 0.08(3) 0.21(2) Br_4 0.439(8) 0.310(5) 0.500(9) 0.020(5) 0.211(7) 0.218(6) O4_4 0.39(3) 0.60(7) 0.51(5) -0.26(5) 0.12(3) 0.02(4) O5_4 0.73(7) 0.57(8) 0.78(8) 0.02(7) 0.03(5) -0.15(7) C1_5 0.145(12) 0.112(9) 0.133(10) 0.007(7) 0.002(8) 0.046(8) C2_5 0.148(12) 0.098(10) 0.136(10) 0.005(7) 0.006(8) 0.025(8) C3_5 0.160(14) 0.143(13) 0.134(11) 0.025(9) 0.005(9) 0.051(10) C4_5 0.150(13) 0.128(10) 0.130(11) 0.021(8) -0.011(8) 0.046(8) C5_5 0.154(12) 0.127(11) 0.133(10) 0.017(7) 0.002(8) 0.060(9) C6_5 0.115(10) 0.113(9) 0.121(8) 0.008(7) -0.018(6) 0.037(7) C7_5 0.159(13) 0.130(11) 0.152(9) 0.036(6) 0.035(8) 0.054(9) C8_5 0.131(9) 0.137(11) 0.132(8) 0.041(7) 0.014(7) 0.070(9) C9_5 0.113(9) 0.127(11) 0.157(12) 0.020(8) 0.001(8) 0.047(8) C10_5 0.129(8) 0.119(11) 0.180(14) 0.017(8) 0.021(8) 0.054(8) C11_5 0.158(12) 0.189(15) 0.138(12) 0.004(9) 0.019(8) 0.096(12) C12_5 0.142(9) 0.168(13) 0.161(12) 0.020(8) 0.008(8) 0.076(8) C13_5 0.130(9) 0.135(12) 0.176(12) 0.024(8) -0.001(7) 0.079(9) C14_5 0.147(9) 0.201(13) 0.177(14) 0.010(10) 0.000(9) 0.068(9) C15_5 0.122(11) 0.190(16) 0.165(14) 0.010(11) -0.011(8) 0.053(11) C16_5 0.132(9) 0.170(13) 0.220(16) -0.005(10) 0.012(11) 0.070(8) C17_5 0.143(11) 0.176(14) 0.45(4) 0.016(17) 0.08(2) 0.077(10) C18_5 0.31(3) 0.43(4) 0.31(2) 0.12(2) 0.06(2) 0.27(3) C19_5 0.184(19) 0.34(3) 0.44(3) -0.20(3) -0.10(2) 0.18(2) C20_5 0.141(11) 0.136(11) 0.163(12) 0.037(9) -0.016(8) 0.043(7) C21_5 0.185(15) 0.156(12) 0.26(2) 0.078(15) 0.028(12) 0.032(10) C22_5 0.28(2) 0.178(17) 0.191(14) 0.038(13) -0.080(15) 0.083(14) C23_5 0.176(16) 0.154(15) 0.238(17) 0.040(13) 0.014(12) 0.072(12) O1_5 0.146(8) 0.210(11) 0.174(9) 0.048(7) 0.016(6) 0.112(8) O2_5 0.165(9) 0.117(7) 0.181(9) 0.035(6) 0.047(7) 0.060(6) C24_5 0.229(15) 0.117(9) 0.211(18) 0.032(11) 0.055(14) 0.069(10) C25_5 0.296(17) 0.132(12) 0.36(3) 0.053(18) 0.11(2) 0.113(12) O3_5 0.39(2) 0.131(10) 0.54(4) 0.033(16) 0.20(2) 0.116(12) N1_5 0.265(15) 0.186(15) 0.49(3) 0.143(18) 0.205(17) 0.133(12) C26_5 0.38(3) 0.42(4) 0.48(3) 0.09(3) 0.202(17) 0.30(3) C27_5 0.48(4) 0.37(4) 0.49(3) 0.20(3) 0.15(3) 0.28(3) C28_5 0.26(3) 0.39(4) 0.50(3) 0.09(3) 0.15(2) 0.20(3) C29_5 0.20(2) 0.27(3) 0.41(3) -0.07(2) 0.09(2) 0.105(17) C30_5 0.19(2) 0.26(2) 0.34(3) -0.086(19) 0.022(19) 0.115(17) C31_5 0.22(2) 0.30(3) 0.38(3) -0.13(2) -0.04(2) 0.171(19) C32_5 0.20(3) 0.48(4) 0.44(3) -0.27(3) -0.04(2) 0.20(3) C33_5 0.153(19) 0.40(3) 0.56(4) -0.34(3) 0.02(2) 0.09(2) C34_5 0.19(2) 0.29(3) 0.62(4) -0.17(3) 0.10(2) 0.091(16) Br_5 0.399(7) 1.064(19) 0.363(6) -0.372(9) -0.147(5) 0.546(11) O4_5 0.26(2) 0.38(4) 0.75(6) -0.07(4) -0.08(4) 0.17(3) O5_5 0.38(3) 0.40(3) 0.60(4) 0.24(3) 0.20(3) 0.25(3) C1_6 0.135(8) 0.202(13) 0.146(12) -0.031(10) -0.026(10) 0.076(7) C2_6 0.128(8) 0.203(12) 0.135(12) -0.001(9) 0.004(8) 0.080(7) C3_6 0.120(10) 0.178(12) 0.144(13) -0.014(9) -0.008(9) 0.065(8) C4_6 0.120(9) 0.164(11) 0.132(11) -0.031(8) -0.016(8) 0.046(8) C5_6 0.117(8) 0.202(14) 0.152(14) -0.017(10) 0.007(9) 0.066(9) C6_6 0.134(8) 0.194(12) 0.147(14) -0.061(9) -0.022(8) 0.078(7) C7_6 0.133(9) 0.273(17) 0.187(14) -0.016(12) -0.031(9) 0.082(9) C8_6 0.128(10) 0.214(11) 0.166(12) -0.051(10) -0.032(8) 0.078(11) C9_6 0.110(12) 0.220(11) 0.211(16) -0.075(11) -0.010(9) 0.084(13) C10_6 0.122(13) 0.184(10) 0.191(15) -0.077(8) -0.044(9) 0.073(10) C11_6 0.133(12) 0.176(10) 0.188(14) -0.061(10) -0.024(9) 0.076(11) C12_6 0.113(11) 0.175(10) 0.174(12) -0.062(9) -0.035(8) 0.065(10) C13_6 0.137(13) 0.167(9) 0.167(13) -0.066(8) -0.051(8) 0.060(10) C14_6 0.147(13) 0.180(15) 0.188(14) -0.069(11) -0.032(10) 0.081(12) C15_6 0.174(15) 0.154(13) 0.202(18) -0.063(13) -0.053(13) 0.050(12) C16_6 0.164(14) 0.190(11) 0.256(18) -0.109(10) -0.049(12) 0.079(14) C17_6 0.24(2) 0.170(14) 0.270(19) -0.067(11) -0.060(15) 0.118(16) C18_6 0.180(17) 0.23(2) 0.255(18) -0.125(17) -0.052(15) 0.073(17) C19_6 0.166(14) 0.186(19) 0.47(4) -0.13(2) -0.068(16) 0.088(15) C20_6 0.143(12) 0.154(12) 0.204(16) -0.009(9) -0.015(9) 0.057(8) C21_6 0.22(2) 0.161(14) 0.239(18) -0.006(13) -0.097(15) 0.077(13) C22_6 0.168(17) 0.166(17) 0.40(3) -0.015(19) 0.041(17) 0.073(13) C23_6 0.176(15) 0.147(11) 0.26(2) -0.008(10) -0.002(13) 0.064(9) O1_6 0.170(10) 0.172(8) 0.232(13) -0.056(8) -0.068(9) 0.084(8) O2_6 0.173(10) 0.275(14) 0.142(8) -0.010(8) -0.030(8) 0.114(10) C24_6 0.183(17) 0.273(17) 0.135(10) 0.006(11) -0.021(13) 0.055(17) C25_6 0.173(17) 0.276(18) 0.164(13) 0.029(11) -0.035(16) 0.038(19) O3_6 0.230(16) 0.35(2) 0.177(11) 0.045(11) -0.057(13) 0.041(16) N1_6 0.209(18) 0.311(18) 0.27(2) 0.003(13) -0.043(16) 0.127(17) C26_6 0.41(2) 0.37(2) 0.39(4) 0.01(2) -0.10(3) 0.256(19) C27_6 0.41(3) 0.44(4) 0.66(6) -0.08(3) -0.18(3) 0.29(3) C28_6 0.38(2) 0.32(2) 0.30(3) 0.08(2) 0.09(3) 0.226(16) C29_6 0.36(2) 0.20(2) 0.22(2) 0.102(14) 0.076(16) 0.162(19) C30_6 0.183(17) 0.155(18) 0.29(2) 0.038(13) 0.020(17) 0.057(13) C31_6 0.164(19) 0.173(18) 0.33(3) 0.056(16) 0.045(16) 0.053(15) C32_6 0.21(2) 0.18(2) 0.28(3) 0.054(16) 0.048(15) 0.100(18) C33_6 0.30(2) 0.23(3) 0.25(2) 0.075(15) 0.115(17) 0.13(2) C34_6 0.35(3) 0.28(3) 0.25(3) 0.00(2) 0.065(18) 0.19(3) Br_6 0.236(4) 0.236(4) 0.550(9) 0.130(4) 0.080(4) 0.109(3) O4_6 0.215(19) 0.47(4) 0.56(5) -0.03(3) -0.04(2) 0.20(2) O5_6 0.183(19) 0.71(6) 0.79(7) -0.26(5) -0.12(3) 0.21(3) C1_7 0.111(9) 0.120(9) 0.167(9) -0.007(7) -0.007(7) 0.064(6) C2_7 0.117(9) 0.110(9) 0.160(9) 0.000(8) -0.004(8) 0.053(7) C3_7 0.136(11) 0.117(10) 0.163(9) -0.012(8) -0.003(8) 0.063(7) C4_7 0.114(9) 0.127(10) 0.153(8) -0.007(6) -0.003(6) 0.060(7) C5_7 0.132(10) 0.137(10) 0.148(8) -0.024(8) -0.014(7) 0.067(7) C6_7 0.116(9) 0.121(8) 0.154(8) -0.018(7) -0.004(7) 0.059(6) C7_7 0.129(9) 0.134(8) 0.155(11) -0.011(7) -0.016(7) 0.056(6) C8_7 0.119(10) 0.134(7) 0.157(12) 0.003(8) -0.009(7) 0.058(7) C9_7 0.128(11) 0.134(9) 0.167(13) -0.014(8) -0.004(7) 0.072(9) C10_7 0.108(9) 0.133(9) 0.181(11) -0.008(8) 0.004(7) 0.063(9) C11_7 0.116(10) 0.134(10) 0.184(13) 0.014(8) 0.009(7) 0.073(9) C12_7 0.105(10) 0.123(8) 0.160(12) -0.024(7) -0.007(7) 0.046(8) C13_7 0.126(9) 0.145(9) 0.121(10) -0.009(8) -0.011(6) 0.063(9) C14_7 0.136(12) 0.155(11) 0.168(13) -0.032(10) -0.002(10) 0.072(10) C15_7 0.115(8) 0.166(15) 0.25(2) -0.054(15) -0.008(10) 0.051(11) C16_7 0.133(12) 0.164(11) 0.195(14) 0.000(8) 0.021(7) 0.079(10) C17_7 0.172(14) 0.25(2) 0.224(19) 0.023(15) 0.058(12) 0.146(16) C18_7 0.181(19) 0.34(3) 0.195(17) -0.045(19) 0.020(12) 0.07(2) C19_7 0.27(2) 0.221(15) 0.34(3) 0.100(15) 0.17(2) 0.171(17) C20_7 0.145(10) 0.136(10) 0.157(8) -0.012(7) -0.025(9) 0.057(9) C21_7 0.182(13) 0.182(12) 0.128(11) -0.004(9) 0.000(10) 0.062(11) C22_7 0.225(19) 0.178(12) 0.145(12) -0.027(11) -0.016(13) 0.078(13) C23_7 0.166(12) 0.24(2) 0.200(18) 0.046(15) -0.022(12) 0.095(14) O1_7 0.127(7) 0.189(10) 0.143(8) -0.010(7) 0.004(5) 0.057(7) O2_7 0.146(8) 0.150(8) 0.187(8) 0.023(7) -0.040(7) 0.054(7) C24_7 0.169(16) 0.24(2) 0.219(17) 0.055(15) -0.016(12) 0.104(14) C25_7 0.136(17) 0.34(3) 0.37(3) 0.22(2) 0.037(17) 0.087(16) O3_7 0.213(17) 0.34(3) 0.47(3) 0.22(2) -0.029(18) 0.115(16) N1_7 0.183(16) 0.38(3) 0.214(15) 0.102(17) -0.010(12) 0.097(15) C26_7 0.35(3) 0.37(4) 0.211(16) 0.077(15) 0.014(16) 0.06(2) C28_7 0.33(3) 0.36(4) 0.28(3) 0.078(19) 0.11(2) 0.07(2) C27_7 0.43(5) 0.54(5) 0.244(18) -0.01(3) -0.01(2) 0.17(3) C29_7 0.19(2) 0.20(2) 0.34(3) 0.088(15) 0.093(15) 0.083(15) C30_7 0.18(2) 0.21(2) 0.36(3) 0.103(17) 0.132(16) 0.118(17) C31_7 0.29(3) 0.34(4) 0.38(4) 0.08(2) 0.04(2) 0.15(3) C32_7 0.40(4) 0.131(16) 0.204(18) 0.115(13) 0.120(18) 0.036(18) C33_7 0.27(3) 0.099(15) 0.49(4) 0.135(16) 0.23(2) 0.062(16) C34_7 0.194(19) 0.136(19) 0.51(4) 0.136(18) 0.07(2) 0.085(15) Br_7 0.244(3) 0.227(3) 0.358(5) 0.068(3) 0.002(3) 0.093(3) O4_7 0.59(6) 0.61(6) 0.52(5) -0.21(4) -0.21(4) 0.28(4) O5_7 0.55(5) 0.40(4) 0.22(2) 0.01(2) -0.03(2) 0.16(3) C1_8 0.137(11) 0.142(8) 0.134(8) -0.016(7) 0.002(8) 0.082(10) C2_8 0.101(9) 0.128(9) 0.140(8) -0.021(7) -0.007(8) 0.057(8) C3_8 0.131(11) 0.119(8) 0.148(8) -0.029(7) 0.015(9) 0.049(9) C4_8 0.134(11) 0.125(9) 0.152(8) -0.020(6) 0.010(8) 0.056(10) C5_8 0.119(10) 0.119(8) 0.144(8) -0.010(7) 0.002(9) 0.055(8) C6_8 0.120(10) 0.138(7) 0.140(8) -0.014(6) -0.017(8) 0.071(9) C7_8 0.159(10) 0.149(8) 0.144(10) -0.009(7) -0.002(9) 0.095(8) C8_8 0.152(9) 0.136(8) 0.147(12) -0.017(7) -0.009(8) 0.086(7) C9_8 0.123(9) 0.142(10) 0.140(11) -0.012(7) 0.006(7) 0.085(7) C10_8 0.127(8) 0.138(9) 0.124(9) -0.018(7) -0.016(7) 0.074(7) C11_8 0.134(8) 0.135(10) 0.145(11) -0.028(7) -0.030(8) 0.077(7) C12_8 0.148(9) 0.140(10) 0.131(11) -0.036(7) -0.037(8) 0.082(7) C13_8 0.148(8) 0.163(10) 0.118(10) -0.019(8) -0.004(8) 0.098(7) C14_8 0.154(9) 0.150(11) 0.160(13) -0.044(10) -0.053(9) 0.091(8) C15_8 0.174(14) 0.156(13) 0.146(13) -0.020(10) -0.023(11) 0.097(11) C16_8 0.138(9) 0.130(8) 0.138(9) -0.024(7) -0.034(7) 0.068(8) C17_8 0.146(12) 0.145(9) 0.202(16) 0.002(10) -0.007(11) 0.087(9) C18_8 0.145(9) 0.185(14) 0.27(2) 0.013(16) -0.068(11) 0.066(10) C19_8 0.211(14) 0.174(14) 0.126(9) -0.018(9) -0.028(9) 0.113(13) C20_8 0.171(12) 0.143(10) 0.156(8) -0.013(7) 0.014(9) 0.075(9) C21_8 0.18(3) 0.19(2) 0.15(2) -0.03(2) 0.02(2) 0.11(2) C22_8 0.27(3) 0.18(2) 0.21(4) 0.07(3) 0.03(3) 0.02(3) C23_8 0.32(4) 0.23(5) 0.20(3) -0.03(3) -0.05(3) 0.19(3) C35_8 0.161(19) 0.16(2) 0.140(18) -0.02(2) 0.015(16) 0.094(17) C36_8 0.22(4) 0.155(15) 0.13(2) -0.022(15) -0.06(2) 0.098(19) C37_8 0.15(2) 0.13(3) 0.10(2) -0.028(19) -0.015(16) 0.06(2) C24_8 0.237(18) 0.184(16) 0.206(16) 0.028(12) 0.082(13) 0.138(16) C25_8 0.34(3) 0.154(16) 0.24(2) 0.049(14) 0.144(17) 0.14(2) O1_8 0.163(8) 0.153(8) 0.174(9) -0.018(6) -0.029(6) 0.102(7) O2_8 0.197(9) 0.141(8) 0.147(7) 0.002(6) 0.024(7) 0.103(8) O3_8 0.44(3) 0.25(2) 0.46(4) 0.15(2) 0.30(3) 0.19(2) N1_8 0.39(2) 0.181(15) 0.156(11) 0.015(10) 0.028(15) 0.114(17) C26_8 0.54(4) 0.26(3) 0.157(14) 0.031(10) 0.044(18) 0.14(2) C27_8 0.55(4) 0.35(3) 0.166(15) 0.000(18) -0.02(3) 0.19(4) C28_8 0.55(4) 0.21(2) 0.23(2) 0.067(13) -0.04(2) 0.12(2) C29_8 0.41(3) 0.21(2) 0.21(2) 0.072(13) -0.025(19) 0.16(3) C30_8 0.242(18) 0.22(2) 0.21(2) 0.086(13) -0.019(14) 0.069(16) C31_8 0.174(14) 0.23(2) 0.162(14) 0.107(11) 0.036(12) 0.027(15) C32_8 0.198(14) 0.149(15) 0.185(17) 0.065(12) 0.014(13) 0.048(14) C33_8 0.31(2) 0.29(3) 0.20(2) 0.080(18) 0.045(17) 0.17(2) C34_8 0.41(3) 0.26(3) 0.163(18) 0.091(14) 0.060(18) 0.20(3) Br_8 0.294(4) 0.200(3) 0.231(3) 0.003(2) -0.029(3) 0.093(2) O4_8 0.54(4) 0.60(6) 0.34(3) -0.14(4) -0.09(3) 0.25(5) O5_8 0.57(4) 0.35(3) 0.26(2) -0.10(2) -0.05(3) 0.24(3) K_9 0.232(8) 0.232(8) 0.73(3) -0.080(12) -0.130(12) 0.032(6) K_10 0.97(6) 0.61(3) 0.54(3) 0.26(3) 0.17(3) 0.56(4) K_11 0.76(3) 0.280(9) 0.293(10) 0.059(8) 0.251(14) 0.270(14) K_12 0.88(4) 0.427(18) 0.316(12) 0.088(12) 0.145(17) 0.45(2) _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 C1_1 C2_1 1.378(9) . ? C1_1 C6_1 1.390(9) . ? C1_1 O2_1 1.388(12) . ? C2_1 C3_1 1.382(9) . ? C2_1 C14_3 1.530(18) 2_655 ? C3_1 C4_1 1.375(9) . ? C4_1 C5_1 1.379(9) . ? C4_1 C20_1 1.504(14) . ? C5_1 C6_1 1.389(9) . ? C6_1 C7_1 1.535(14) . ? C7_1 C8_1 1.516(14) . ? C8_1 C13_1 1.383(9) . ? C8_1 C9_1 1.381(9) . ? C9_1 C10_1 1.394(9) . ? C10_1 C11_1 1.387(9) . ? C10_1 C16_1 1.535(15) . ? C11_1 C12_1 1.380(9) . ? C12_1 C13_1 1.382(9) . ? C12_1 C14_1 1.534(14) . ? C13_1 O1_1 1.396(13) . ? C14_1 C2_2 1.541(18) . ? C15_1 O1_1 1.408(13) . ? C16_1 C18_1 1.513(14) . ? C16_1 C17_1 1.545(15) . ? C16_1 C19_1 1.540(15) . ? C20_1 C22_1 1.549(16) . ? C20_1 C23_1 1.536(15) . ? C20_1 C21_1 1.520(16) . ? C24_1 O2_1 1.395(14) . ? C24_1 C25_1 1.456(16) . ? C25_1 O3_1 1.230(15) . ? C25_1 N1_1 1.364(17) . ? O3_1 K_9 2.743(19) . ? N1_1 C26_1 1.451(16) . ? C26_1 C27_1 1.494(16) . ? C26_1 C28_1 1.543(16) . ? C27_1 O4_1 1.266(18) . ? C27_1 O5_1 1.263(17) . ? C27_1 K_10 3.36(3) . ? C28_1 C29_1 1.522(8) . ? C29_1 C34_1 1.381(8) . ? C29_1 C30_1 1.383(8) . ? C30_1 C31_1 1.381(8) . ? C31_1 C32_1 1.384(8) . ? C32_1 C33_1 1.385(8) . ? C32_1 Br_1 1.872(8) . ? C33_1 C34_1 1.381(8) . ? O5_1 K_10 2.418(7) . ? C1_2 C2_2 1.392(9) . ? C1_2 C6_2 1.386(9) . ? C1_2 O2_2 1.398(13) . ? C2_2 C3_2 1.388(9) . ? C3_2 C4_2 1.376(9) . ? C4_2 C5_2 1.383(9) . ? C4_2 C20_2 1.524(15) . ? C5_2 C6_2 1.382(9) . ? C6_2 C7_2 1.543(14) . ? C7_2 C8_2 1.514(14) . ? C8_2 C13_2 1.376(9) . ? C8_2 C9_2 1.387(9) . ? C9_2 C10_2 1.387(9) . ? C10_2 C11_2 1.372(9) . ? C10_2 C16_2 1.537(15) . ? C11_2 C12_2 1.380(9) . ? C12_2 C13_2 1.383(9) . ? C12_2 C14_2 1.509(14) . ? C13_2 O1_2 1.398(13) . ? C14_2 C2_3 1.523(18) 2_655 ? C15_2 O1_2 1.413(13) . ? C16_2 C17_2 1.501(15) . ? C16_2 C18_2 1.537(16) . ? C16_2 C19_2 1.577(16) . ? C20_2 C23_2 1.516(15) . ? C20_2 C22_2 1.529(16) . ? C20_2 C21_2 1.565(16) . ? O2_2 C24_2 1.406(14) . ? C24_2 C25_2 1.493(16) . ? C25_2 O3_2 1.216(15) . ? C25_2 N1_2 1.344(16) . ? O3_2 K_11 2.758(19) . ? N1_2 C26_2 1.468(15) . ? C26_2 C27_2 1.510(16) . ? C26_2 C28_2 1.508(15) . ? C27_2 O4_2 1.237(17) . ? C27_2 O5_2 1.288(18) . ? C27_2 K_12 3.46(2) . ? C28_2 C29_2 1.523(8) . ? C29_2 C34_2 1.377(8) . ? C29_2 C30_2 1.385(8) . ? C30_2 C31_2 1.374(8) . ? C31_2 C32_2 1.380(8) . ? C32_2 C33_2 1.386(8) . ? C32_2 Br_2 1.866(7) . ? C33_2 C34_2 1.378(8) . ? O5_2 K_12 2.415(7) . ? O5_2 K_11 3.07(4) . ? C1_3 C2_3 1.379(9) . ? C1_3 C6_3 1.378(9) . ? C1_3 O2_3 1.399(11) . ? C2_3 C3_3 1.380(9) . ? C2_3 C14_2 1.523(18) 3_665 ? C3_3 C4_3 1.381(9) . ? C4_3 C5_3 1.378(9) . ? C4_3 C20_3 1.523(15) . ? C5_3 C6_3 1.378(9) . ? C6_3 C7_3 1.551(14) . ? C7_3 C8_3 1.511(14) . ? C8_3 C13_3 1.375(9) . ? C8_3 C9_3 1.388(9) . ? C9_3 C10_3 1.381(9) . ? C10_3 C11_3 1.385(9) . ? C10_3 C16_3 1.528(15) . ? C11_3 C12_3 1.393(9) . ? C12_3 C13_3 1.388(9) . ? C12_3 C14_3 1.531(14) . ? C13_3 O1_3 1.379(13) . ? C14_3 C2_1 1.530(18) 3_665 ? C15_3 O1_3 1.438(14) . ? C16_3 C17_3 1.503(15) . ? C16_3 C18_3 1.549(16) . ? C16_3 C19_3 1.565(16) . ? C20_3 C23_3 1.489(17) . ? C20_3 C21_3 1.564(17) . ? C20_3 C22_3 1.526(16) . ? O2_3 C24_3 1.357(4) . ? C24_3 C25_3 1.494(14) . ? C25_3 O3_3 1.231(15) . ? C25_3 N1_3 1.351(15) . ? O3_3 K_9 2.722(17) . ? N1_3 C26_3 1.460(4) . ? C26_3 C27_3 1.509(4) . ? C26_3 C28_3 1.532(4) . ? C27_3 O4_3 1.281(18) . ? C27_3 O5_3 1.268(17) . ? C27_3 K_10 3.58(2) . ? C28_3 C29_3 1.515(8) . ? C29_3 C30_3 1.385(8) . ? C29_3 C34_3 1.381(8) . ? C30_3 C31_3 1.372(8) . ? C31_3 C32_3 1.386(8) . ? C32_3 C33_3 1.389(8) . ? C32_3 Br_3 1.855(8) . ? C33_3 C34_3 1.383(8) . ? O5_3 K_10 2.418(7) . ? C1_4 O2_4 1.361(13) . ? C1_4 C6_4 1.381(9) . ? C1_4 C2_4 1.388(9) . ? C2_4 C3_4 1.375(9) . ? C2_4 C14_6 1.53(2) 2_655 ? C3_4 C4_4 1.380(9) . ? C4_4 C5_4 1.376(9) . ? C4_4 C20_4 1.505(15) . ? C5_4 C6_4 1.382(9) . ? C6_4 C7_4 1.524(14) . ? C7_4 C8_4 1.532(15) . ? C8_4 C13_4 1.386(9) . ? C8_4 C9_4 1.388(9) . ? C9_4 C10_4 1.383(9) . ? C10_4 C11_4 1.377(9) . ? C10_4 C16_4 1.538(15) . ? C11_4 C12_4 1.386(9) . ? C12_4 C13_4 1.388(9) . ? C12_4 C14_4 1.502(15) . ? C13_4 O1_4 1.372(14) . ? C14_4 C2_5 1.60(2) 2_655 ? C15_4 O1_4 1.459(14) . ? C16_4 C18_4 1.521(16) . ? C16_4 C17_4 1.524(16) . ? C16_4 C19_4 1.594(17) . ? C20_4 C21_4 1.516(16) . ? C20_4 C23_4 1.518(16) . ? C20_4 C22_4 1.546(16) . ? O2_4 C24_4 1.441(15) . ? C24_4 C25_4 1.492(16) . ? C25_4 O3_4 1.198(15) . ? C25_4 N1_4 1.336(16) . ? O3_4 K_11 2.823(18) . ? N1_4 C26_4 1.479(16) . ? C26_4 C27_4 1.491(16) . ? C26_4 C28_4 1.537(16) . ? C27_4 O4_4 1.233(18) . ? C27_4 O5_4 1.288(18) . ? C27_4 K_12 3.13(3) . ? C28_4 C29_4 1.518(8) . ? C29_4 C34_4 1.386(8) . ? C29_4 C30_4 1.382(8) . ? C30_4 C31_4 1.383(8) . ? C31_4 C32_4 1.389(8) . ? C32_4 C33_4 1.381(8) . ? C32_4 Br_4 1.877(8) . ? C33_4 C34_4 1.380(8) . ? O5_4 K_12 2.418(8) . ? C1_5 O2_5 1.384(12) . ? C1_5 C6_5 1.387(9) . ? C1_5 C2_5 1.389(9) . ? C2_5 C3_5 1.386(9) . ? C2_5 C14_4 1.60(2) 3_665 ? C3_5 C4_5 1.388(9) . ? C4_5 C5_5 1.375(9) . ? C4_5 C20_5 1.513(15) . ? C5_5 C6_5 1.381(9) . ? C6_5 C7_5 1.520(13) . ? C7_5 C8_5 1.509(14) . ? C8_5 C13_5 1.389(9) . ? C8_5 C9_5 1.383(9) . ? C9_5 C10_5 1.385(9) . ? C10_5 C11_5 1.374(9) . ? C10_5 C16_5 1.525(15) . ? C11_5 C12_5 1.391(9) . ? C12_5 C13_5 1.380(9) . ? C12_5 C14_5 1.538(15) . ? C13_5 O1_5 1.363(13) . ? C14_5 C2_6 1.56(2) . ? C15_5 O1_5 1.456(14) . ? C16_5 C19_5 1.513(16) . ? C16_5 C17_5 1.493(15) . ? C16_5 C18_5 1.550(16) . ? C20_5 C23_5 1.539(16) . ? C20_5 C22_5 1.528(15) . ? C20_5 C21_5 1.527(15) . ? O2_5 C24_5 1.391(14) . ? C24_5 C25_5 1.511(16) . ? C25_5 O3_5 1.194(15) . ? C25_5 N1_5 1.342(16) . ? O3_5 K_11 2.82(2) . ? N1_5 C26_5 1.423(15) . ? C26_5 C27_5 1.533(16) . ? C26_5 C28_5 1.553(15) . ? C27_5 O4_5 1.270(17) . ? C27_5 O5_5 1.291(17) . ? C27_5 K_12 3.34(3) . ? C28_5 C29_5 1.519(8) . ? C29_5 C30_5 1.385(8) . ? C29_5 C34_5 1.382(8) . ? C30_5 C31_5 1.370(8) . ? C31_5 C32_5 1.393(8) . ? C32_5 C33_5 1.378(8) . ? C32_5 Br_5 1.875(8) . ? C33_5 C34_5 1.386(8) . ? O5_5 K_12 2.423(7) . ? C1_6 C2_6 1.384(9) . ? C1_6 C6_6 1.382(9) . ? C1_6 O2_6 1.384(14) . ? C2_6 C3_6 1.368(9) . ? C3_6 C4_6 1.383(9) . ? C4_6 C5_6 1.392(9) . ? C4_6 C20_6 1.526(15) . ? C5_6 C6_6 1.375(9) . ? C6_6 C7_6 1.512(14) . ? C7_6 C8_6 1.519(15) . ? C8_6 C9_6 1.389(9) . ? C8_6 C13_6 1.390(9) . ? C9_6 C10_6 1.382(9) . ? C10_6 C11_6 1.388(9) . ? C10_6 C16_6 1.527(16) . ? C11_6 C12_6 1.389(9) . ? C12_6 C13_6 1.384(9) . ? C12_6 C14_6 1.531(15) . ? C13_6 O1_6 1.369(14) . ? C14_6 C2_4 1.53(2) 3_665 ? C15_6 O1_6 1.452(14) . ? C16_6 C18_6 1.537(15) . ? C16_6 C17_6 1.544(17) . ? C16_6 C19_6 1.564(16) . ? C20_6 C23_6 1.527(16) . ? C20_6 C21_6 1.515(15) . ? C20_6 C22_6 1.542(16) . ? O2_6 C24_6 1.405(14) . ? C24_6 C25_6 1.499(16) . ? C25_6 O3_6 1.242(15) . ? C25_6 N1_6 1.387(16) . ? O3_6 K_9 3.09(2) . ? N1_6 C26_6 1.470(16) . ? C26_6 C27_6 1.490(16) . ? C26_6 C28_6 1.542(16) . ? C27_6 O4_6 1.236(17) . ? C27_6 O5_6 1.301(18) . ? C27_6 K_10 3.25(3) . ? C28_6 C29_6 1.517(8) . ? C29_6 C30_6 1.382(8) . ? C29_6 C34_6 1.385(8) . ? C30_6 C31_6 1.378(8) . ? C31_6 C32_6 1.385(8) . ? C32_6 C33_6 1.381(8) . ? C32_6 Br_6 1.879(7) . ? C33_6 C34_6 1.378(8) . ? O5_6 K_10 2.415(7) . ? O5_6 K_9 2.82(4) . ? C1_7 C6_7 1.382(9) . ? C1_7 O2_7 1.390(13) . ? C1_7 C2_7 1.388(9) . ? C2_7 C3_7 1.370(9) . ? C2_7 C14_7 1.521(19) 3_665 ? C3_7 C4_7 1.378(9) . ? C4_7 C5_7 1.396(9) . ? C4_7 C20_7 1.548(15) . ? C5_7 C6_7 1.381(9) . ? C6_7 C7_7 1.519(13) . ? C7_7 C8_7 1.535(14) . ? C8_7 C9_7 1.378(9) . ? C8_7 C13_7 1.391(9) . ? C9_7 C10_7 1.382(9) . ? C10_7 C11_7 1.384(9) . ? C10_7 C16_7 1.508(14) . ? C11_7 C12_7 1.385(9) . ? C12_7 C13_7 1.373(9) . ? C12_7 C14_7 1.508(14) . ? C13_7 O1_7 1.391(12) . ? C14_7 C2_7 1.521(19) 2_655 ? C15_7 O1_7 1.469(14) . ? C16_7 C17_7 1.491(15) . ? C16_7 C19_7 1.526(16) . ? C16_7 C18_7 1.572(16) . ? C20_7 C23_7 1.513(15) . ? C20_7 C22_7 1.534(15) . ? C20_7 C21_7 1.540(15) . ? O2_7 C24_7 1.371(14) . ? C24_7 C25_7 1.494(16) . ? C25_7 O3_7 1.235(15) . ? C25_7 N1_7 1.341(16) . ? N1_7 C26_7 1.466(16) . ? C26_7 C27_7 1.483(16) . ? C26_7 C28_7 1.568(16) . ? C28_7 C29_7 1.523(8) . ? C27_7 O4_7 1.256(18) . ? C27_7 O5_7 1.300(18) . ? C27_7 K_10 3.03(3) . ? C29_7 C34_7 1.365(8) . ? C29_7 C30_7 1.396(8) . ? C30_7 C31_7 1.372(8) . ? C31_7 C32_7 1.400(8) . ? C32_7 C33_7 1.374(8) . ? C32_7 Br_7 1.857(7) . ? C33_7 C34_7 1.405(8) . ? O4_7 K_10 3.12(5) . ? O5_7 K_10 2.418(7) . ? O5_7 K_9 2.61(3) . ? C1_8 C2_8 1.381(9) . ? C1_8 C6_8 1.393(9) . ? C1_8 O2_8 1.404(12) . ? C2_8 C3_8 1.382(9) . ? C2_8 C14_8 1.506(18) 2_655 ? C3_8 C4_8 1.378(9) . ? C4_8 C5_8 1.376(9) . ? C4_8 C20_8 1.499(14) . ? C5_8 C6_8 1.388(9) . ? C6_8 C7_8 1.556(13) . ? C7_8 C8_8 1.519(14) . ? C8_8 C9_8 1.387(9) . ? C8_8 C13_8 1.389(9) . ? C9_8 C10_8 1.380(9) . ? C10_8 C11_8 1.383(9) . ? C10_8 C16_8 1.532(14) . ? C11_8 C12_8 1.384(9) . ? C12_8 C13_8 1.385(9) . ? C12_8 C14_8 1.542(14) . ? C13_8 O1_8 1.406(12) . ? C14_8 C2_8 1.507(18) 3_665 ? C15_8 O1_8 1.413(13) . ? C16_8 C17_8 1.513(14) . ? C16_8 C18_8 1.544(15) . ? C16_8 C19_8 1.577(14) . ? C20_8 C22_8 1.529(17) . ? C20_8 C36_8 1.543(7) . ? C20_8 C21_8 1.537(17) . ? C20_8 C23_8 1.541(17) . ? C20_8 C37_8 1.539(7) . ? C20_8 C35_8 1.540(7) . ? C24_8 O2_8 1.380(14) . ? C24_8 C25_8 1.490(16) . ? C25_8 O3_8 1.217(15) . ? C25_8 N1_8 1.332(16) . ? N1_8 C26_8 1.445(15) . ? C26_8 C27_8 1.483(16) . ? C26_8 C28_8 1.582(16) . ? C27_8 O4_8 1.280(18) . ? C27_8 O5_8 1.309(17) . ? C27_8 K_12 3.13(2) . ? C28_8 C29_8 1.522(8) . ? C29_8 C30_8 1.379(8) . ? C29_8 C34_8 1.382(8) . ? C30_8 C31_8 1.397(8) . ? C31_8 C32_8 1.379(8) . ? C32_8 C33_8 1.394(8) . ? C32_8 Br_8 1.864(7) . ? C33_8 C34_8 1.369(8) . ? O4_8 K_12 3.26(4) . ? O5_8 K_12 2.419(7) . ? O5_8 K_11 2.98(3) . ? K_9 O_1017 2.698(10) . ? K_9 K_10 4.15(2) . ? K_10 O_1008 2.703(10) . ? K_11 O_1018 2.684(10) . ? K_11 O_1019 2.69(6) . ? K_11 K_12 4.30(3) . ? K_12 O_1001 2.700(10) . ? K_12 O_1002 2.694(10) . ? C_13 O_13 1.457(18) . ? C_14 O_14 1.44(2) . ? C_15 O_15 1.441(19) . ? C_16 O2_16 1.43(2) . ? C_16 O1_16 1.45(2) . ? C_17 O_17 1.408(19) . ? C_18 O_18 1.44(2) . ? C_19 O_19 1.45(2) . ? C_20 O_20 1.409(19) . ? C_21 O_21 1.44(2) . ? C_22 O_22 1.432(19) . ? C_23 O_23 1.46(2) . ? O_1007 O_1021 3.23(9) 5 ? O_1021 O_1007 3.23(8) 9_554 ? 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 C2_1 C1_1 C6_1 119.9(11) . . ? C2_1 C1_1 O2_1 122.7(11) . . ? C6_1 C1_1 O2_1 117.4(11) . . ? C3_1 C2_1 C1_1 120.6(11) . . ? C3_1 C2_1 C14_3 118.4(11) . 2_655 ? C1_1 C2_1 C14_3 121.0(11) . 2_655 ? C2_1 C3_1 C4_1 121.2(12) . . ? C3_1 C4_1 C5_1 117.3(11) . . ? C3_1 C4_1 C20_1 123.4(11) . . ? C5_1 C4_1 C20_1 119.4(11) . . ? C4_1 C5_1 C6_1 123.4(11) . . ? C1_1 C6_1 C5_1 117.7(11) . . ? C1_1 C6_1 C7_1 120.0(11) . . ? C5_1 C6_1 C7_1 122.3(11) . . ? C8_1 C7_1 C6_1 115.3(9) . . ? C13_1 C8_1 C9_1 120.0(11) . . ? C13_1 C8_1 C7_1 118.5(12) . . ? C9_1 C8_1 C7_1 121.5(11) . . ? C8_1 C9_1 C10_1 120.3(12) . . ? C11_1 C10_1 C9_1 118.7(12) . . ? C11_1 C10_1 C16_1 119.7(11) . . ? C9_1 C10_1 C16_1 121.6(11) . . ? C10_1 C11_1 C12_1 121.1(12) . . ? C13_1 C12_1 C11_1 119.4(11) . . ? C13_1 C12_1 C14_1 119.9(11) . . ? C11_1 C12_1 C14_1 120.7(11) . . ? C12_1 C13_1 O1_1 118.3(11) . . ? C12_1 C13_1 C8_1 120.4(11) . . ? O1_1 C13_1 C8_1 121.4(11) . . ? C2_2 C14_1 C12_1 111.0(9) . . ? C10_1 C16_1 C18_1 111.6(11) . . ? C10_1 C16_1 C17_1 110.7(10) . . ? C18_1 C16_1 C17_1 105.9(13) . . ? C10_1 C16_1 C19_1 114.2(13) . . ? C18_1 C16_1 C19_1 108.4(12) . . ? C17_1 C16_1 C19_1 105.5(13) . . ? C4_1 C20_1 C22_1 107.2(13) . . ? C4_1 C20_1 C23_1 110.4(11) . . ? C22_1 C20_1 C23_1 109.2(15) . . ? C4_1 C20_1 C21_1 113.6(13) . . ? C22_1 C20_1 C21_1 106.9(16) . . ? C23_1 C20_1 C21_1 109.3(14) . . ? O2_1 C24_1 C25_1 113.2(14) . . ? O3_1 C25_1 N1_1 125(2) . . ? O3_1 C25_1 C24_1 123.5(19) . . ? N1_1 C25_1 C24_1 111.5(15) . . ? C13_1 O1_1 C15_1 113.3(11) . . ? C1_1 O2_1 C24_1 119.5(10) . . ? C25_1 O3_1 K_9 158.7(19) . . ? C25_1 N1_1 C26_1 118.1(18) . . ? N1_1 C26_1 C27_1 107.2(14) . . ? N1_1 C26_1 C28_1 107.6(13) . . ? C27_1 C26_1 C28_1 115.5(17) . . ? O4_1 C27_1 O5_1 119(3) . . ? O4_1 C27_1 C26_1 122(2) . . ? O5_1 C27_1 C26_1 118(2) . . ? O4_1 C27_1 K_10 113(2) . . ? O5_1 C27_1 K_10 33.8(16) . . ? C26_1 C27_1 K_10 114.6(15) . . ? C29_1 C28_1 C26_1 119.8(13) . . ? C34_1 C29_1 C30_1 118.7(6) . . ? C34_1 C29_1 C28_1 120.5(8) . . ? C30_1 C29_1 C28_1 120.7(8) . . ? C31_1 C30_1 C29_1 120.8(7) . . ? C30_1 C31_1 C32_1 120.0(7) . . ? C31_1 C32_1 C33_1 119.6(6) . . ? C31_1 C32_1 Br_1 120.6(7) . . ? C33_1 C32_1 Br_1 119.7(7) . . ? C34_1 C33_1 C32_1 119.7(7) . . ? C33_1 C34_1 C29_1 121.1(7) . . ? C27_1 O5_1 K_10 129(2) . . ? C2_2 C1_2 C6_2 119.7(11) . . ? C2_2 C1_2 O2_2 119.5(11) . . ? C6_2 C1_2 O2_2 120.7(11) . . ? C1_2 C2_2 C3_2 119.3(12) . . ? C1_2 C2_2 C14_1 121.4(11) . . ? C3_2 C2_2 C14_1 119.2(11) . . ? C2_2 C3_2 C4_2 121.4(12) . . ? C5_2 C4_2 C3_2 118.6(11) . . ? C5_2 C4_2 C20_2 119.8(11) . . ? C3_2 C4_2 C20_2 121.6(11) . . ? C4_2 C5_2 C6_2 121.3(11) . . ? C1_2 C6_2 C5_2 119.7(11) . . ? C1_2 C6_2 C7_2 120.3(11) . . ? C5_2 C6_2 C7_2 120.0(11) . . ? C8_2 C7_2 C6_2 114.7(9) . . ? C13_2 C8_2 C9_2 118.2(12) . . ? C13_2 C8_2 C7_2 122.9(12) . . ? C9_2 C8_2 C7_2 118.8(12) . . ? C10_2 C9_2 C8_2 120.9(12) . . ? C11_2 C10_2 C9_2 119.0(12) . . ? C11_2 C10_2 C16_2 117.7(12) . . ? C9_2 C10_2 C16_2 123.3(12) . . ? C10_2 C11_2 C12_2 121.6(12) . . ? C11_2 C12_2 C13_2 118.1(11) . . ? C11_2 C12_2 C14_2 119.8(12) . . ? C13_2 C12_2 C14_2 122.0(12) . . ? C8_2 C13_2 C12_2 122.1(11) . . ? C8_2 C13_2 O1_2 119.6(12) . . ? C12_2 C13_2 O1_2 118.3(11) . . ? C12_2 C14_2 C2_3 110.8(9) . 2_655 ? C17_2 C16_2 C18_2 112.6(15) . . ? C17_2 C16_2 C10_2 115.3(12) . . ? C18_2 C16_2 C10_2 111.2(14) . . ? C17_2 C16_2 C19_2 102.2(15) . . ? C18_2 C16_2 C19_2 105.3(16) . . ? C10_2 C16_2 C19_2 109.2(12) . . ? C4_2 C20_2 C23_2 115.2(12) . . ? C4_2 C20_2 C22_2 113.7(13) . . ? C23_2 C20_2 C22_2 107.2(14) . . ? C4_2 C20_2 C21_2 107.2(14) . . ? C23_2 C20_2 C21_2 105.3(16) . . ? C22_2 C20_2 C21_2 107.7(15) . . ? C13_2 O1_2 C15_2 113.9(11) . . ? C1_2 O2_2 C24_2 112.9(11) . . ? O2_2 C24_2 C25_2 115.5(14) . . ? O3_2 C25_2 N1_2 127.7(19) . . ? O3_2 C25_2 C24_2 119.8(17) . . ? N1_2 C25_2 C24_2 112.5(15) . . ? C25_2 O3_2 K_11 136.9(17) . . ? C25_2 N1_2 C26_2 116.8(16) . . ? N1_2 C26_2 C27_2 111.0(12) . . ? N1_2 C26_2 C28_2 110.9(12) . . ? C27_2 C26_2 C28_2 113.3(14) . . ? O4_2 C27_2 O5_2 127(2) . . ? O4_2 C27_2 C26_2 124(2) . . ? O5_2 C27_2 C26_2 109.1(16) . . ? O4_2 C27_2 K_12 99.2(18) . . ? O5_2 C27_2 K_12 29.1(13) . . ? C26_2 C27_2 K_12 135.6(15) . . ? C29_2 C28_2 C26_2 116.4(11) . . ? C34_2 C29_2 C30_2 118.7(6) . . ? C34_2 C29_2 C28_2 120.9(8) . . ? C30_2 C29_2 C28_2 120.3(8) . . ? C31_2 C30_2 C29_2 120.7(7) . . ? C30_2 C31_2 C32_2 120.1(7) . . ? C33_2 C32_2 C31_2 119.6(6) . . ? C33_2 C32_2 Br_2 120.1(7) . . ? C31_2 C32_2 Br_2 120.3(7) . . ? C34_2 C33_2 C32_2 119.7(7) . . ? C29_2 C34_2 C33_2 121.1(7) . . ? C27_2 O5_2 K_12 136(2) . . ? C27_2 O5_2 K_11 121.1(15) . . ? K_12 O5_2 K_11 102.7(12) . . ? C2_3 C1_3 C6_3 123.0(10) . . ? C2_3 C1_3 O2_3 121.6(11) . . ? C6_3 C1_3 O2_3 115.4(11) . . ? C1_3 C2_3 C3_3 119.6(11) . . ? C1_3 C2_3 C14_2 121.5(11) . 3_665 ? C3_3 C2_3 C14_2 118.7(11) . 3_665 ? C2_3 C3_3 C4_3 118.8(12) . . ? C5_3 C4_3 C3_3 119.8(12) . . ? C5_3 C4_3 C20_3 120.8(12) . . ? C3_3 C4_3 C20_3 119.3(12) . . ? C6_3 C5_3 C4_3 122.9(12) . . ? C5_3 C6_3 C1_3 115.8(11) . . ? C5_3 C6_3 C7_3 122.0(11) . . ? C1_3 C6_3 C7_3 122.2(11) . . ? C8_3 C7_3 C6_3 112.9(9) . . ? C13_3 C8_3 C9_3 119.3(12) . . ? C13_3 C8_3 C7_3 119.6(12) . . ? C9_3 C8_3 C7_3 121.1(12) . . ? C10_3 C9_3 C8_3 123.5(13) . . ? C9_3 C10_3 C11_3 115.5(12) . . ? C9_3 C10_3 C16_3 124.1(13) . . ? C11_3 C10_3 C16_3 120.4(12) . . ? C10_3 C11_3 C12_3 122.7(12) . . ? C13_3 C12_3 C11_3 119.5(12) . . ? C13_3 C12_3 C14_3 120.4(12) . . ? C11_3 C12_3 C14_3 120.2(12) . . ? C12_3 C13_3 C8_3 119.3(11) . . ? C12_3 C13_3 O1_3 119.6(12) . . ? C8_3 C13_3 O1_3 120.9(12) . . ? C12_3 C14_3 C2_1 111.2(9) . 3_665 ? C17_3 C16_3 C10_3 111.5(13) . . ? C17_3 C16_3 C18_3 111.0(14) . . ? C10_3 C16_3 C18_3 112.0(14) . . ? C17_3 C16_3 C19_3 110.2(15) . . ? C10_3 C16_3 C19_3 107.1(12) . . ? C18_3 C16_3 C19_3 104.7(15) . . ? C23_3 C20_3 C4_3 107.6(14) . . ? C23_3 C20_3 C21_3 107(2) . . ? C4_3 C20_3 C21_3 110.8(17) . . ? C23_3 C20_3 C22_3 112.8(17) . . ? C4_3 C20_3 C22_3 112.8(13) . . ? C21_3 C20_3 C22_3 106.1(18) . . ? C13_3 O1_3 C15_3 113.7(11) . . ? C24_3 O2_3 C1_3 124.2(9) . . ? O2_3 C24_3 C25_3 112.0(9) . . ? O3_3 C25_3 N1_3 124.0(11) . . ? O3_3 C25_3 C24_3 119.7(12) . . ? N1_3 C25_3 C24_3 116.3(10) . . ? C25_3 O3_3 K_9 159.1(18) . . ? C25_3 N1_3 C26_3 124.2(16) . . ? N1_3 C26_3 C27_3 107.9(3) . . ? N1_3 C26_3 C28_3 114.5(4) . . ? C27_3 C26_3 C28_3 113.1(4) . . ? O4_3 C27_3 O5_3 125(2) . . ? O4_3 C27_3 C26_3 115.3(17) . . ? O5_3 C27_3 C26_3 119(2) . . ? O4_3 C27_3 K_10 126.3(16) . . ? O5_3 C27_3 K_10 19.3(18) . . ? C26_3 C27_3 K_10 113.1(13) . . ? C29_3 C28_3 C26_3 116.5(9) . . ? C30_3 C29_3 C34_3 118.8(6) . . ? C30_3 C29_3 C28_3 119.8(8) . . ? C34_3 C29_3 C28_3 121.3(8) . . ? C31_3 C30_3 C29_3 121.2(7) . . ? C30_3 C31_3 C32_3 119.9(7) . . ? C31_3 C32_3 C33_3 119.5(6) . . ? C31_3 C32_3 Br_3 119.9(7) . . ? C33_3 C32_3 Br_3 120.6(7) . . ? C34_3 C33_3 C32_3 119.9(7) . . ? C33_3 C34_3 C29_3 120.6(7) . . ? C27_3 O5_3 K_10 151(3) . . ? O2_4 C1_4 C6_4 119.7(11) . . ? O2_4 C1_4 C2_4 119.3(11) . . ? C6_4 C1_4 C2_4 121.0(11) . . ? C3_4 C2_4 C1_4 118.1(12) . . ? C3_4 C2_4 C14_6 122.1(12) . 2_655 ? C1_4 C2_4 C14_6 119.8(12) . 2_655 ? C2_4 C3_4 C4_4 123.1(13) . . ? C5_4 C4_4 C3_4 116.6(12) . . ? C5_4 C4_4 C20_4 119.4(12) . . ? C3_4 C4_4 C20_4 124.0(13) . . ? C4_4 C5_4 C6_4 123.0(12) . . ? C1_4 C6_4 C5_4 118.2(11) . . ? C1_4 C6_4 C7_4 121.2(12) . . ? C5_4 C6_4 C7_4 120.6(12) . . ? C6_4 C7_4 C8_4 113.9(9) . . ? C13_4 C8_4 C9_4 121.0(12) . . ? C13_4 C8_4 C7_4 121.9(14) . . ? C9_4 C8_4 C7_4 117.1(13) . . ? C10_4 C9_4 C8_4 120.0(12) . . ? C9_4 C10_4 C11_4 119.2(12) . . ? C9_4 C10_4 C16_4 119.8(12) . . ? C11_4 C10_4 C16_4 121.0(12) . . ? C12_4 C11_4 C10_4 120.8(13) . . ? C11_4 C12_4 C13_4 120.4(12) . . ? C11_4 C12_4 C14_4 121.9(13) . . ? C13_4 C12_4 C14_4 117.7(14) . . ? O1_4 C13_4 C8_4 120.4(15) . . ? O1_4 C13_4 C12_4 121.1(14) . . ? C8_4 C13_4 C12_4 118.4(12) . . ? C12_4 C14_4 C2_5 112.1(10) . 2_655 ? C10_4 C16_4 C18_4 112.5(13) . . ? C10_4 C16_4 C17_4 116.1(14) . . ? C18_4 C16_4 C17_4 111.3(14) . . ? C10_4 C16_4 C19_4 109.5(12) . . ? C18_4 C16_4 C19_4 101.3(16) . . ? C17_4 C16_4 C19_4 104.8(16) . . ? C4_4 C20_4 C21_4 108.8(14) . . ? C4_4 C20_4 C23_4 108.5(14) . . ? C21_4 C20_4 C23_4 112.3(19) . . ? C4_4 C20_4 C22_4 111.9(15) . . ? C21_4 C20_4 C22_4 104.8(17) . . ? C23_4 C20_4 C22_4 110.5(17) . . ? C13_4 O1_4 C15_4 113.8(12) . . ? C1_4 O2_4 C24_4 114.7(11) . . ? O2_4 C24_4 C25_4 110.7(14) . . ? O3_4 C25_4 N1_4 122(2) . . ? O3_4 C25_4 C24_4 122.8(19) . . ? N1_4 C25_4 C24_4 115.3(16) . . ? C25_4 O3_4 K_11 155.7(18) . . ? C25_4 N1_4 C26_4 119.6(18) . . ? N1_4 C26_4 C27_4 103.3(13) . . ? N1_4 C26_4 C28_4 108.3(13) . . ? C27_4 C26_4 C28_4 119.9(16) . . ? O4_4 C27_4 O5_4 122(3) . . ? O4_4 C27_4 C26_4 121(2) . . ? O5_4 C27_4 C26_4 116(2) . . ? O4_4 C27_4 K_12 101(2) . . ? O5_4 C27_4 K_12 46.0(14) . . ? C26_4 C27_4 K_12 121.9(18) . . ? C29_4 C28_4 C26_4 118.3(13) . . ? C34_4 C29_4 C30_4 118.8(6) . . ? C34_4 C29_4 C28_4 120.3(8) . . ? C30_4 C29_4 C28_4 120.9(8) . . ? C31_4 C30_4 C29_4 121.3(7) . . ? C30_4 C31_4 C32_4 119.3(7) . . ? C33_4 C32_4 C31_4 119.7(6) . . ? C33_4 C32_4 Br_4 120.4(7) . . ? C31_4 C32_4 Br_4 119.8(7) . . ? C32_4 C33_4 C34_4 120.4(7) . . ? C29_4 C34_4 C33_4 120.4(7) . . ? C27_4 O5_4 K_12 111(2) . . ? O2_5 C1_5 C6_5 120.1(11) . . ? O2_5 C1_5 C2_5 120.4(12) . . ? C6_5 C1_5 C2_5 119.5(11) . . ? C3_5 C2_5 C1_5 121.2(13) . . ? C3_5 C2_5 C14_4 120.8(12) . 3_665 ? C1_5 C2_5 C14_4 117.9(12) . 3_665 ? C2_5 C3_5 C4_5 119.1(13) . . ? C3_5 C4_5 C5_5 119.2(12) . . ? C3_5 C4_5 C20_5 117.0(12) . . ? C5_5 C4_5 C20_5 123.9(12) . . ? C6_5 C5_5 C4_5 122.4(12) . . ? C5_5 C6_5 C1_5 118.6(11) . . ? C5_5 C6_5 C7_5 121.4(11) . . ? C1_5 C6_5 C7_5 120.0(11) . . ? C8_5 C7_5 C6_5 115.7(9) . . ? C13_5 C8_5 C9_5 117.8(11) . . ? C13_5 C8_5 C7_5 121.1(12) . . ? C9_5 C8_5 C7_5 121.1(12) . . ? C8_5 C9_5 C10_5 122.3(12) . . ? C11_5 C10_5 C9_5 118.2(12) . . ? C11_5 C10_5 C16_5 122.3(13) . . ? C9_5 C10_5 C16_5 119.5(13) . . ? C10_5 C11_5 C12_5 121.3(13) . . ? C13_5 C12_5 C11_5 119.0(12) . . ? C13_5 C12_5 C14_5 120.9(13) . . ? C11_5 C12_5 C14_5 120.2(13) . . ? O1_5 C13_5 C12_5 117.8(12) . . ? O1_5 C13_5 C8_5 120.8(12) . . ? C12_5 C13_5 C8_5 121.3(11) . . ? C12_5 C14_5 C2_6 107.4(10) . . ? C10_5 C16_5 C19_5 113.4(14) . . ? C10_5 C16_5 C17_5 113.7(13) . . ? C19_5 C16_5 C17_5 110.8(16) . . ? C10_5 C16_5 C18_5 106.0(14) . . ? C19_5 C16_5 C18_5 105.9(17) . . ? C17_5 C16_5 C18_5 106.4(18) . . ? C23_5 C20_5 C4_5 113.5(13) . . ? C23_5 C20_5 C22_5 106.3(15) . . ? C4_5 C20_5 C22_5 108.4(13) . . ? C23_5 C20_5 C21_5 107.5(14) . . ? C4_5 C20_5 C21_5 110.8(13) . . ? C22_5 C20_5 C21_5 110.2(14) . . ? C13_5 O1_5 C15_5 113.8(11) . . ? C1_5 O2_5 C24_5 118.1(11) . . ? O2_5 C24_5 C25_5 110.4(14) . . ? O3_5 C25_5 N1_5 127(2) . . ? O3_5 C25_5 C24_5 115.6(18) . . ? N1_5 C25_5 C24_5 117.2(16) . . ? C25_5 O3_5 K_11 146.4(19) . . ? C25_5 N1_5 C26_5 128.8(17) . . ? N1_5 C26_5 C27_5 109.8(13) . . ? N1_5 C26_5 C28_5 114.1(12) . . ? C27_5 C26_5 C28_5 106.3(14) . . ? O4_5 C27_5 O5_5 127(2) . . ? O4_5 C27_5 C26_5 118.4(19) . . ? O5_5 C27_5 C26_5 114.3(19) . . ? O4_5 C27_5 K_12 141.8(19) . . ? O5_5 C27_5 K_12 36.0(12) . . ? C26_5 C27_5 K_12 90.7(11) . . ? C29_5 C28_5 C26_5 115.8(12) . . ? C30_5 C29_5 C34_5 118.8(6) . . ? C30_5 C29_5 C28_5 119.9(8) . . ? C34_5 C29_5 C28_5 121.3(8) . . ? C31_5 C30_5 C29_5 121.1(7) . . ? C30_5 C31_5 C32_5 119.7(7) . . ? C33_5 C32_5 C31_5 119.7(6) . . ? C33_5 C32_5 Br_5 121.0(7) . . ? C31_5 C32_5 Br_5 119.3(7) . . ? C32_5 C33_5 C34_5 120.0(7) . . ? C33_5 C34_5 C29_5 120.6(7) . . ? C27_5 O5_5 K_12 125.7(17) . . ? C2_6 C1_6 C6_6 121.9(12) . . ? C2_6 C1_6 O2_6 118.3(13) . . ? C6_6 C1_6 O2_6 119.8(13) . . ? C3_6 C2_6 C1_6 117.3(13) . . ? C3_6 C2_6 C14_5 122.8(12) . . ? C1_6 C2_6 C14_5 119.9(13) . . ? C2_6 C3_6 C4_6 123.2(13) . . ? C3_6 C4_6 C5_6 117.6(13) . . ? C3_6 C4_6 C20_6 120.6(12) . . ? C5_6 C4_6 C20_6 121.8(13) . . ? C6_6 C5_6 C4_6 121.1(13) . . ? C5_6 C6_6 C1_6 118.9(12) . . ? C5_6 C6_6 C7_6 119.5(13) . . ? C1_6 C6_6 C7_6 121.7(14) . . ? C6_6 C7_6 C8_6 112.3(11) . . ? C9_6 C8_6 C13_6 117.4(13) . . ? C9_6 C8_6 C7_6 120.7(14) . . ? C13_6 C8_6 C7_6 122.0(15) . . ? C10_6 C9_6 C8_6 122.9(14) . . ? C9_6 C10_6 C11_6 119.0(13) . . ? C9_6 C10_6 C16_6 118.3(15) . . ? C11_6 C10_6 C16_6 122.7(15) . . ? C10_6 C11_6 C12_6 119.0(13) . . ? C13_6 C12_6 C11_6 121.2(13) . . ? C13_6 C12_6 C14_6 120.1(14) . . ? C11_6 C12_6 C14_6 118.7(14) . . ? O1_6 C13_6 C12_6 116.7(14) . . ? O1_6 C13_6 C8_6 122.7(15) . . ? C12_6 C13_6 C8_6 120.6(13) . . ? C12_6 C14_6 C2_4 113.1(10) . 3_665 ? C10_6 C16_6 C18_6 113.2(14) . . ? C10_6 C16_6 C17_6 110.8(15) . . ? C18_6 C16_6 C17_6 106.9(15) . . ? C10_6 C16_6 C19_6 106.4(13) . . ? C18_6 C16_6 C19_6 109.3(15) . . ? C17_6 C16_6 C19_6 110.4(17) . . ? C23_6 C20_6 C4_6 115.3(14) . . ? C23_6 C20_6 C21_6 108.7(14) . . ? C4_6 C20_6 C21_6 112.7(13) . . ? C23_6 C20_6 C22_6 106.1(14) . . ? C4_6 C20_6 C22_6 107.3(15) . . ? C21_6 C20_6 C22_6 106.1(16) . . ? C13_6 O1_6 C15_6 115.7(12) . . ? C1_6 O2_6 C24_6 116.9(12) . . ? O2_6 C24_6 C25_6 113.0(15) . . ? O3_6 C25_6 N1_6 119.6(19) . . ? O3_6 C25_6 C24_6 123.1(18) . . ? N1_6 C25_6 C24_6 117.3(16) . . ? C25_6 O3_6 K_9 140.4(17) . . ? C25_6 N1_6 C26_6 115.2(17) . . ? N1_6 C26_6 C27_6 116.6(13) . . ? N1_6 C26_6 C28_6 110.4(13) . . ? C27_6 C26_6 C28_6 108.4(13) . . ? O4_6 C27_6 O5_6 127(2) . . ? O4_6 C27_6 C26_6 122.6(19) . . ? O5_6 C27_6 C26_6 110.2(17) . . ? O4_6 C27_6 K_10 87.2(16) . . ? O5_6 C27_6 K_10 40.5(13) . . ? C26_6 C27_6 K_10 147.3(15) . . ? C29_6 C28_6 C26_6 115.0(11) . . ? C30_6 C29_6 C34_6 118.9(6) . . ? C30_6 C29_6 C28_6 120.8(8) . . ? C34_6 C29_6 C28_6 120.3(8) . . ? C31_6 C30_6 C29_6 120.5(7) . . ? C30_6 C31_6 C32_6 119.9(7) . . ? C31_6 C32_6 C33_6 120.3(6) . . ? C31_6 C32_6 Br_6 119.9(7) . . ? C33_6 C32_6 Br_6 119.7(7) . . ? C34_6 C33_6 C32_6 119.2(7) . . ? C33_6 C34_6 C29_6 121.2(7) . . ? C27_6 O5_6 K_10 119.0(19) . . ? C27_6 O5_6 K_9 127.6(16) . . ? K_10 O5_6 K_9 104.6(13) . . ? C6_7 C1_7 O2_7 119.1(11) . . ? C6_7 C1_7 C2_7 120.5(11) . . ? O2_7 C1_7 C2_7 120.4(11) . . ? C3_7 C2_7 C1_7 119.2(12) . . ? C3_7 C2_7 C14_7 119.3(11) . 3_665 ? C1_7 C2_7 C14_7 121.4(12) . 3_665 ? C2_7 C3_7 C4_7 122.9(12) . . ? C3_7 C4_7 C5_7 116.1(11) . . ? C3_7 C4_7 C20_7 120.2(11) . . ? C5_7 C4_7 C20_7 123.6(11) . . ? C6_7 C5_7 C4_7 123.1(12) . . ? C1_7 C6_7 C5_7 118.1(11) . . ? C1_7 C6_7 C7_7 121.8(11) . . ? C5_7 C6_7 C7_7 120.1(11) . . ? C8_7 C7_7 C6_7 115.7(9) . . ? C9_7 C8_7 C13_7 119.4(11) . . ? C9_7 C8_7 C7_7 119.5(11) . . ? C13_7 C8_7 C7_7 121.1(11) . . ? C10_7 C9_7 C8_7 121.2(11) . . ? C9_7 C10_7 C11_7 117.6(11) . . ? C9_7 C10_7 C16_7 120.2(11) . . ? C11_7 C10_7 C16_7 122.2(12) . . ? C12_7 C11_7 C10_7 122.4(11) . . ? C13_7 C12_7 C11_7 118.2(11) . . ? C13_7 C12_7 C14_7 121.6(12) . . ? C11_7 C12_7 C14_7 120.2(11) . . ? O1_7 C13_7 C12_7 120.2(12) . . ? O1_7 C13_7 C8_7 119.0(12) . . ? C12_7 C13_7 C8_7 120.8(11) . . ? C12_7 C14_7 C2_7 113.8(10) . 2_655 ? C17_7 C16_7 C10_7 110.6(12) . . ? C17_7 C16_7 C19_7 113.8(14) . . ? C10_7 C16_7 C19_7 114.9(13) . . ? C17_7 C16_7 C18_7 106.6(15) . . ? C10_7 C16_7 C18_7 107.3(12) . . ? C19_7 C16_7 C18_7 102.7(16) . . ? C23_7 C20_7 C4_7 105.3(12) . . ? C23_7 C20_7 C22_7 112.1(14) . . ? C4_7 C20_7 C22_7 108.8(12) . . ? C23_7 C20_7 C21_7 108.0(13) . . ? C4_7 C20_7 C21_7 115.0(12) . . ? C22_7 C20_7 C21_7 107.7(13) . . ? C13_7 O1_7 C15_7 113.0(11) . . ? C1_7 O2_7 C24_7 114.6(12) . . ? O2_7 C24_7 C25_7 114.7(15) . . ? O3_7 C25_7 N1_7 129.2(19) . . ? O3_7 C25_7 C24_7 118.8(18) . . ? N1_7 C25_7 C24_7 112.0(15) . . ? C25_7 N1_7 C26_7 112.1(15) . . ? N1_7 C26_7 C27_7 117.6(14) . . ? N1_7 C26_7 C28_7 109.9(12) . . ? C27_7 C26_7 C28_7 108.3(14) . . ? C29_7 C28_7 C26_7 121.3(11) . . ? O4_7 C27_7 O5_7 132(2) . . ? O4_7 C27_7 C26_7 117(2) . . ? O5_7 C27_7 C26_7 110.9(18) . . ? O4_7 C27_7 K_10 82.2(19) . . ? O5_7 C27_7 K_10 50.3(12) . . ? C26_7 C27_7 K_10 157.7(16) . . ? C34_7 C29_7 C30_7 118.6(6) . . ? C34_7 C29_7 C28_7 122.5(8) . . ? C30_7 C29_7 C28_7 118.8(8) . . ? C31_7 C30_7 C29_7 119.8(7) . . ? C30_7 C31_7 C32_7 120.7(7) . . ? C33_7 C32_7 C31_7 120.0(6) . . ? C33_7 C32_7 Br_7 121.4(7) . . ? C31_7 C32_7 Br_7 118.0(7) . . ? C32_7 C33_7 C34_7 118.0(7) . . ? C29_7 C34_7 C33_7 122.4(7) . . ? C27_7 O4_7 K_10 74.3(18) . . ? C27_7 O5_7 K_10 105.2(18) . . ? C27_7 O5_7 K_9 142.2(17) . . ? K_10 O5_7 K_9 110.9(11) . . ? C2_8 C1_8 C6_8 123.4(11) . . ? C2_8 C1_8 O2_8 117.8(11) . . ? C6_8 C1_8 O2_8 118.8(10) . . ? C1_8 C2_8 C3_8 117.1(11) . . ? C1_8 C2_8 C14_8 124.3(11) . 2_655 ? C3_8 C2_8 C14_8 118.5(11) . 2_655 ? C4_8 C3_8 C2_8 122.2(12) . . ? C3_8 C4_8 C5_8 118.4(11) . . ? C3_8 C4_8 C20_8 121.3(11) . . ? C5_8 C4_8 C20_8 120.4(11) . . ? C6_8 C5_8 C4_8 122.5(11) . . ? C5_8 C6_8 C1_8 116.3(10) . . ? C5_8 C6_8 C7_8 122.1(11) . . ? C1_8 C6_8 C7_8 121.5(11) . . ? C8_8 C7_8 C6_8 113.8(9) . . ? C9_8 C8_8 C13_8 121.7(11) . . ? C9_8 C8_8 C7_8 117.8(11) . . ? C13_8 C8_8 C7_8 120.5(11) . . ? C10_8 C9_8 C8_8 119.6(11) . . ? C11_8 C10_8 C9_8 117.9(11) . . ? C11_8 C10_8 C16_8 120.0(11) . . ? C9_8 C10_8 C16_8 122.1(10) . . ? C10_8 C11_8 C12_8 123.4(11) . . ? C13_8 C12_8 C11_8 118.1(11) . . ? C13_8 C12_8 C14_8 123.2(12) . . ? C11_8 C12_8 C14_8 118.7(11) . . ? O1_8 C13_8 C12_8 117.7(11) . . ? O1_8 C13_8 C8_8 123.1(11) . . ? C12_8 C13_8 C8_8 119.2(11) . . ? C12_8 C14_8 C2_8 113.6(9) . 3_665 ? C17_8 C16_8 C10_8 114.6(10) . . ? C17_8 C16_8 C18_8 106.2(12) . . ? C10_8 C16_8 C18_8 111.5(12) . . ? C17_8 C16_8 C19_8 108.4(12) . . ? C10_8 C16_8 C19_8 103.0(9) . . ? C18_8 C16_8 C19_8 113.3(13) . . ? C4_8 C20_8 C22_8 110(2) . . ? C4_8 C20_8 C36_8 116.5(17) . . ? C22_8 C20_8 C36_8 43.5(19) . . ? C4_8 C20_8 C21_8 107.6(16) . . ? C22_8 C20_8 C21_8 111(2) . . ? C36_8 C20_8 C21_8 134(2) . . ? C4_8 C20_8 C23_8 109.5(19) . . ? C22_8 C20_8 C23_8 110(2) . . ? C36_8 C20_8 C23_8 67.2(19) . . ? C21_8 C20_8 C23_8 109.4(18) . . ? C4_8 C20_8 C37_8 106.5(15) . . ? C22_8 C20_8 C37_8 70(2) . . ? C36_8 C20_8 C37_8 108.2(10) . . ? C21_8 C20_8 C37_8 44.7(14) . . ? C23_8 C20_8 C37_8 141(2) . . ? C4_8 C20_8 C35_8 110.2(15) . . ? C22_8 C20_8 C35_8 139(2) . . ? C36_8 C20_8 C35_8 107.2(9) . . ? C21_8 C20_8 C35_8 65.7(14) . . ? C23_8 C20_8 C35_8 45.8(16) . . ? C37_8 C20_8 C35_8 107.9(9) . . ? O2_8 C24_8 C25_8 113.1(14) . . ? O3_8 C25_8 N1_8 120.1(19) . . ? O3_8 C25_8 C24_8 123.0(18) . . ? N1_8 C25_8 C24_8 116.8(16) . . ? C13_8 O1_8 C15_8 114.6(11) . . ? C24_8 O2_8 C1_8 116.5(10) . . ? C25_8 N1_8 C26_8 121.0(18) . . ? N1_8 C26_8 C27_8 109.4(12) . . ? N1_8 C26_8 C28_8 107.2(13) . . ? C27_8 C26_8 C28_8 115.0(14) . . ? O4_8 C27_8 O5_8 129(2) . . ? O4_8 C27_8 C26_8 114.2(19) . . ? O5_8 C27_8 C26_8 117.0(18) . . ? O4_8 C27_8 K_12 84.3(17) . . ? O5_8 C27_8 K_12 46.4(10) . . ? C26_8 C27_8 K_12 158.5(15) . . ? C29_8 C28_8 C26_8 112.2(10) . . ? C30_8 C29_8 C34_8 118.9(6) . . ? C30_8 C29_8 C28_8 121.2(8) . . ? C34_8 C29_8 C28_8 119.9(8) . . ? C29_8 C30_8 C31_8 120.9(7) . . ? C32_8 C31_8 C30_8 119.2(7) . . ? C31_8 C32_8 C33_8 120.0(6) . . ? C31_8 C32_8 Br_8 121.2(7) . . ? C33_8 C32_8 Br_8 118.6(7) . . ? C34_8 C33_8 C32_8 119.8(7) . . ? C33_8 C34_8 C29_8 121.2(7) . . ? C27_8 O4_8 K_12 72.7(16) . . ? C27_8 O5_8 K_12 110.5(15) . . ? C27_8 O5_8 K_11 144.2(14) . . ? K_12 O5_8 K_11 105.2(9) . . ? O_1017 K_9 O3_3 97.3(15) . . ? O_1017 K_9 O5_6 170.1(16) . . ? O3_3 K_9 O5_6 92.3(11) . . ? O_1017 K_9 O5_7 110.9(16) . . ? O3_3 K_9 O5_7 85.3(11) . . ? O5_6 K_9 O5_7 67.2(7) . . ? O_1017 K_9 O3_1 81.9(16) . . ? O3_3 K_9 O3_1 174.4(10) . . ? O5_6 K_9 O3_1 88.3(10) . . ? O5_7 K_9 O3_1 89.8(11) . . ? O_1017 K_9 O3_6 110.5(15) . . ? O3_3 K_9 O3_6 85.2(8) . . ? O5_6 K_9 O3_6 72.8(8) . . ? O5_7 K_9 O3_6 138.4(9) . . ? O3_1 K_9 O3_6 100.4(6) . . ? O_1017 K_9 K_10 143.5(15) . . ? O3_3 K_9 K_10 86.9(9) . . ? O5_6 K_9 K_10 34.3(4) . . ? O5_7 K_9 K_10 33.0(4) . . ? O3_1 K_9 K_10 90.5(8) . . ? O3_6 K_9 K_10 106.0(7) . . ? O5_7 K_10 O5_6 77.1(12) . . ? O5_7 K_10 O5_3 92.4(16) . . ? O5_6 K_10 O5_3 81.3(13) . . ? O5_7 K_10 O5_1 79.6(14) . . ? O5_6 K_10 O5_1 102.4(17) . . ? O5_3 K_10 O5_1 170.0(19) . . ? O5_7 K_10 O_1008 155.8(18) . . ? O5_6 K_10 O_1008 78.7(17) . . ? O5_3 K_10 O_1008 83.6(18) . . ? O5_1 K_10 O_1008 106(2) . . ? O5_7 K_10 C27_7 24.4(6) . . ? O5_6 K_10 C27_7 101.3(12) . . ? O5_3 K_10 C27_7 92.8(13) . . ? O5_1 K_10 C27_7 77.5(14) . . ? O_1008 K_10 C27_7 176.3(19) . . ? O5_7 K_10 O4_7 47.9(8) . . ? O5_6 K_10 O4_7 124.8(12) . . ? O5_3 K_10 O4_7 95.3(15) . . ? O5_1 K_10 O4_7 75.0(17) . . ? O_1008 K_10 O4_7 156.1(17) . . ? C27_7 K_10 O4_7 23.5(4) . . ? O5_7 K_10 C27_1 76.6(11) . . ? O5_6 K_10 C27_1 85.6(14) . . ? O5_3 K_10 C27_1 164.5(13) . . ? O5_1 K_10 C27_1 16.9(8) . . ? O_1008 K_10 C27_1 101.9(18) . . ? C27_7 K_10 C27_1 81.7(8) . . ? O4_7 K_10 C27_1 85.4(13) . . ? O5_7 K_10 C27_6 94.4(11) . . ? O5_6 K_10 C27_6 20.5(6) . . ? O5_3 K_10 C27_6 91.3(10) . . ? O5_1 K_10 C27_6 95.2(14) . . ? O_1008 K_10 C27_6 62.0(16) . . ? C27_7 K_10 C27_6 118.8(10) . . ? O4_7 K_10 C27_6 141.8(10) . . ? C27_1 K_10 C27_6 78.9(9) . . ? O5_7 K_10 C27_3 95.7(11) . . ? O5_6 K_10 C27_3 73.0(10) . . ? O5_3 K_10 C27_3 10.0(9) . . ? O5_1 K_10 C27_3 174.2(11) . . ? O_1008 K_10 C27_3 76.8(15) . . ? C27_7 K_10 C27_3 99.7(9) . . ? O4_7 K_10 C27_3 104.5(13) . . ? C27_1 K_10 C27_3 158.4(9) . . ? C27_6 K_10 C27_3 81.7(6) . . ? O5_7 K_10 K_9 36.1(8) . . ? O5_6 K_10 K_9 41.1(10) . . ? O5_3 K_10 K_9 84.5(12) . . ? O5_1 K_10 K_9 92.3(10) . . ? O_1008 K_10 K_9 119.7(16) . . ? C27_7 K_10 K_9 60.2(7) . . ? O4_7 K_10 K_9 83.7(7) . . ? C27_1 K_10 K_9 80.2(7) . . ? C27_6 K_10 K_9 59.5(7) . . ? C27_3 K_10 K_9 81.8(6) . . ? O_1018 K_11 O_1019 67.1(18) . . ? O_1018 K_11 O3_2 124.9(15) . . ? O_1019 K_11 O3_2 58.2(14) . . ? O_1018 K_11 O3_4 85.9(13) . . ? O_1019 K_11 O3_4 88.5(14) . . ? O3_2 K_11 O3_4 98.5(6) . . ? O_1018 K_11 O5_8 92.7(13) . . ? O_1019 K_11 O5_8 153.7(14) . . ? O3_2 K_11 O5_8 141.3(9) . . ? O3_4 K_11 O5_8 72.8(8) . . ? O_1018 K_11 O3_5 77.8(13) . . ? O_1019 K_11 O3_5 93.8(15) . . ? O3_2 K_11 O3_5 98.6(7) . . ? O3_4 K_11 O3_5 161.1(8) . . ? O5_8 K_11 O3_5 98.2(9) . . ? O_1018 K_11 O5_2 152.3(14) . . ? O_1019 K_11 O5_2 138.1(14) . . ? O3_2 K_11 O5_2 80.1(7) . . ? O3_4 K_11 O5_2 103.2(9) . . ? O5_8 K_11 O5_2 66.1(6) . . ? O3_5 K_11 O5_2 87.5(10) . . ? O_1018 K_11 K_12 123.7(13) . . ? O_1019 K_11 K_12 168.1(14) . . ? O3_2 K_11 K_12 111.4(7) . . ? O3_4 K_11 K_12 87.5(7) . . ? O5_8 K_11 K_12 32.9(3) . . ? O3_5 K_11 K_12 93.6(7) . . ? O5_2 K_11 K_12 33.2(3) . . ? O5_4 K_12 O_1001 107(2) . . ? O5_4 K_12 O5_2 91.8(15) . . ? O_1001 K_12 O5_2 161(2) . . ? O5_4 K_12 O5_8 58.4(16) . . ? O_1001 K_12 O5_8 106(2) . . ? O5_2 K_12 O5_8 86.0(12) . . ? O5_4 K_12 O_1002 106.1(16) . . ? O_1001 K_12 O_1002 102(3) . . ? O5_2 K_12 O_1002 69.1(15) . . ? O5_8 K_12 O_1002 151.0(15) . . ? O5_4 K_12 O5_5 167.6(17) . . ? O_1001 K_12 O5_5 76(2) . . ? O5_2 K_12 O5_5 86.4(12) . . ? O5_8 K_12 O5_5 109.2(11) . . ? O_1002 K_12 O5_5 84.6(14) . . ? O5_4 K_12 O4_8 72.8(11) . . ? O_1001 K_12 O4_8 61(2) . . ? O5_2 K_12 O4_8 130.6(12) . . ? O5_8 K_12 O4_8 45.6(7) . . ? O_1002 K_12 O4_8 159.9(14) . . ? O5_5 K_12 O4_8 99.2(12) . . ? O5_4 K_12 C27_8 60.5(12) . . ? O_1001 K_12 C27_8 83(2) . . ? O5_2 K_12 C27_8 109.0(12) . . ? O5_8 K_12 C27_8 23.1(5) . . ? O_1002 K_12 C27_8 166.6(13) . . ? O5_5 K_12 C27_8 108.6(10) . . ? O4_8 K_12 C27_8 23.0(4) . . ? O5_4 K_12 C27_5 151.9(17) . . ? O_1001 K_12 C27_5 92(2) . . ? O5_2 K_12 C27_5 71.4(10) . . ? O5_8 K_12 C27_5 97.1(9) . . ? O_1002 K_12 C27_5 89.1(12) . . ? O5_5 K_12 C27_5 18.3(6) . . ? O4_8 K_12 C27_5 100.7(10) . . ? C27_8 K_12 C27_5 103.0(7) . . ? O5_4 K_12 C27_2 101.1(12) . . ? O_1001 K_12 C27_2 148(2) . . ? O5_2 K_12 C27_2 15.0(7) . . ? O5_8 K_12 C27_2 100.9(10) . . ? O_1002 K_12 C27_2 55.3(12) . . ? O5_5 K_12 C27_2 79.9(8) . . ? O4_8 K_12 C27_2 144.7(9) . . ? C27_8 K_12 C27_2 123.9(9) . . ? C27_5 K_12 C27_2 68.0(6) . . ? O5_4 K_12 C27_4 22.5(7) . . ? O_1001 K_12 C27_4 117(2) . . ? O5_2 K_12 C27_4 79.3(10) . . ? O5_8 K_12 C27_4 76.6(11) . . ? O_1002 K_12 C27_4 84.1(13) . . ? O5_5 K_12 C27_4 164.3(10) . . ? O4_8 K_12 C27_4 95.1(9) . . ? C27_8 K_12 C27_4 82.5(8) . . ? C27_5 K_12 C27_4 150.5(9) . . ? C27_2 K_12 C27_4 84.7(7) . . ? O5_4 K_12 K_11 69.7(16) . . ? O_1001 K_12 K_11 146(2) . . ? O5_2 K_12 K_11 44.1(9) . . ? O5_8 K_12 K_11 41.9(7) . . ? O_1002 K_12 K_11 111.7(12) . . ? O5_5 K_12 K_11 101.0(7) . . ? O4_8 K_12 K_11 87.1(6) . . ? C27_8 K_12 K_11 65.0(6) . . ? C27_5 K_12 K_11 82.8(5) . . ? C27_2 K_12 K_11 59.0(6) . . ? C27_4 K_12 K_11 73.2(8) . . ? O2_16 C_16 O1_16 112(5) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 17.56 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.036 _refine_diff_density_min -0.029 _refine_diff_density_rms 0.003