# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name C.Aakeroy _publ_contact_author_email aakeroy@ksu.edu loop_ _publ_author_name C.Aakeroy 'Arbin Rajbanshi' 'Pierangelo Metrangolo' 'Giuseppe Resnati' 'John Desper' 'Tullio Pilati' data_A1 _database_code_depnum_ccdc_archive 'CCDC 886091' #TrackingRef '- A1 B2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; AR-ZZ4 pentyl 4-pyridyl cavitand, 1,4-I2-F4-benzene ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; (C72 H76 N4 O8) (C6 F4 I2)2 (C2 H3 N)2 ; _chemical_formula_sum 'C88 H82 F8 I4 N6 O8' _chemical_formula_weight 2011.20 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3175(5) _cell_length_b 13.2596(6) _cell_length_c 25.4769(11) _cell_angle_alpha 88.893(2) _cell_angle_beta 88.152(2) _cell_angle_gamma 79.980(2) _cell_volume 4095.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9829 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 30.32 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 1.601 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7000 _exptl_absorpt_correction_T_max 0.8563 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59351 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_sigmaI/netI 0.0548 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 0.80 _diffrn_reflns_theta_max 30.51 _reflns_number_total 22662 _reflns_number_gt 16219 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0650P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22662 _refine_ls_number_parameters 1057 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1412 _refine_ls_wR_factor_gt 0.1244 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.10704(2) 0.75771(2) 0.506033(11) 0.02306(7) Uani 1 1 d . . . I2 I 0.12886(3) 1.24553(2) 0.603459(12) 0.02519(8) Uani 1 1 d . . . C41 C 0.1084(4) 0.9042(3) 0.53521(18) 0.0208(9) Uani 1 1 d . . . C42 C 0.1656(4) 0.9704(3) 0.50925(18) 0.0250(9) Uani 1 1 d . . . F42 F 0.2182(3) 0.9438(2) 0.46282(12) 0.0363(7) Uani 1 1 d . . . C43 C 0.1739(4) 1.0650(3) 0.52890(19) 0.0254(9) Uani 1 1 d . . . F43 F 0.2327(3) 1.1254(2) 0.50134(13) 0.0371(7) Uani 1 1 d . . . C44 C 0.1212(4) 1.0991(3) 0.57597(18) 0.0229(9) Uani 1 1 d . . . C45 C 0.0618(4) 1.0330(4) 0.60169(17) 0.0237(9) Uani 1 1 d . . . F45 F 0.0075(3) 1.0604(2) 0.64756(11) 0.0347(7) Uani 1 1 d . . . C46 C 0.0552(4) 0.9376(3) 0.58223(17) 0.0218(9) Uani 1 1 d . . . F46 F -0.0048(3) 0.8783(2) 0.60957(12) 0.0329(7) Uani 1 1 d . . . I3 I 0.83645(3) 0.70075(2) 0.012484(12) 0.02853(8) Uani 1 1 d . . . I4 I 0.90423(3) 1.18993(2) -0.077066(11) 0.02443(7) Uani 1 1 d . . . C51 C 0.8597(4) 0.8456(3) -0.01486(18) 0.0230(9) Uani 1 1 d . . . C52 C 0.9154(5) 0.8604(4) -0.0614(2) 0.0321(11) Uani 1 1 d . . . F52 F 0.9562(4) 0.7808(2) -0.09156(15) 0.0666(13) Uani 1 1 d . . . C53 C 0.9317(5) 0.9572(4) -0.07837(19) 0.0299(11) Uani 1 1 d . . . F53 F 0.9851(4) 0.9661(2) -0.12412(14) 0.0561(11) Uani 1 1 d . . . C54 C 0.8892(4) 1.0432(3) -0.04964(17) 0.0219(9) Uani 1 1 d . . . C55 C 0.8351(4) 1.0276(3) -0.00288(18) 0.0263(10) Uani 1 1 d . . . F55 F 0.7942(3) 1.1079(2) 0.02790(14) 0.0535(10) Uani 1 1 d . . . C56 C 0.8194(4) 0.9321(4) 0.01382(19) 0.0269(10) Uani 1 1 d . . . F56 F 0.7664(3) 0.9232(2) 0.06024(13) 0.0487(9) Uani 1 1 d . . . N61 N 0.4669(12) 0.4631(6) 0.2639(7) 0.200(9) Uani 1 1 d . . . C61 C 0.4854(7) 0.3790(5) 0.2574(4) 0.068(2) Uani 1 1 d . . . C62 C 0.5036(4) 0.2726(4) 0.2524(2) 0.0307(10) Uani 1 1 d . . . H62A H 0.4765 0.2414 0.2843 0.046 Uiso 1 1 calc R . . H62B H 0.5828 0.2472 0.2473 0.046 Uiso 1 1 calc R . . H62C H 0.4644 0.2544 0.2220 0.046 Uiso 1 1 calc R . . N62 N 0.5327(4) -0.1225(4) 0.2543(2) 0.0398(11) Uani 1 1 d . . . C63 C 0.5277(5) -0.2058(5) 0.2535(3) 0.0411(13) Uani 1 1 d . . . C64 C 0.5192(9) -0.3138(6) 0.2532(5) 0.089(3) Uani 1 1 d . . . H64A H 0.4970 -0.3352 0.2884 0.134 Uiso 1 1 calc R . . H64B H 0.5908 -0.3542 0.2430 0.134 Uiso 1 1 calc R . . H64C H 0.4639 -0.3246 0.2281 0.134 Uiso 1 1 calc R . . C11_1 C 0.2902(4) 0.2815(3) 0.38189(16) 0.0185(8) Uani 1 1 d . . . C12_1 C 0.3894(4) 0.2267(3) 0.39870(16) 0.0198(8) Uani 1 1 d . . . O12_1 O 0.4421(3) 0.2678(2) 0.43920(11) 0.0208(6) Uani 1 1 d . . . C13_1 C 0.4378(4) 0.1335(3) 0.37722(16) 0.0185(8) Uani 1 1 d . . . C14_1 C 0.3827(3) 0.0954(3) 0.33697(16) 0.0179(8) Uani 1 1 d . . . H14_1 H 0.4145 0.0319 0.3217 0.021 Uiso 1 1 calc R . . C15_1 C 0.2823(3) 0.1475(3) 0.31827(16) 0.0177(8) Uani 1 1 d . . . C16_1 C 0.2378(3) 0.2420(3) 0.34093(17) 0.0195(8) Uani 1 1 d . . . O16_1 O 0.1383(2) 0.2972(2) 0.32485(12) 0.0208(6) Uani 1 1 d . . . C21_1 C 0.5503(3) 0.0795(3) 0.39557(16) 0.0183(8) Uani 1 1 d D B . H21_1 H 0.5572 0.0991 0.4329 0.022 Uiso 1 1 calc R . . C22_1 C 0.5654(4) -0.0370(3) 0.39407(18) 0.0230(9) Uani 1 1 d . . . H22A_1 H 0.5588 -0.0578 0.3574 0.028 Uiso 1 1 calc R A 1 H22B_1 H 0.6410 -0.0658 0.4051 0.028 Uiso 1 1 calc R A 1 C23A_1 C 0.4841(5) -0.0833(4) 0.4285(2) 0.0404(13) Uani 0.723(7) 1 d PD B 1 H23A_1 H 0.4076 -0.0554 0.4185 0.048 Uiso 0.723(7) 1 calc PR B 1 H23B_1 H 0.4923 -0.0676 0.4658 0.048 Uiso 0.723(7) 1 calc PR B 1 C24A_1 C 0.5107(6) -0.2050(5) 0.4197(3) 0.0302(15) Uani 0.723(7) 1 d PD B 1 H24A_1 H 0.5200 -0.2181 0.3816 0.036 Uiso 0.723(7) 1 calc PR B 1 H24B_1 H 0.5815 -0.2330 0.4362 0.036 Uiso 0.723(7) 1 calc PR B 1 C25A_1 C 0.4225(6) -0.2617(5) 0.4421(3) 0.0323(14) Uani 0.723(7) 1 d PD B 1 H25A_1 H 0.3538 -0.2398 0.4227 0.039 Uiso 0.723(7) 1 calc PR B 1 H25B_1 H 0.4068 -0.2423 0.4793 0.039 Uiso 0.723(7) 1 calc PR B 1 C26A_1 C 0.4544(7) -0.3774(5) 0.4393(3) 0.0413(18) Uani 0.723(7) 1 d PD B 1 H26A_1 H 0.3940 -0.4094 0.4539 0.062 Uiso 0.723(7) 1 calc PR B 1 H26B_1 H 0.5208 -0.4001 0.4595 0.062 Uiso 0.723(7) 1 calc PR B 1 H26C_1 H 0.4692 -0.3974 0.4026 0.062 Uiso 0.723(7) 1 calc PR B 1 C23B_1 C 0.4841(5) -0.0833(4) 0.4285(2) 0.0404(13) Uani 0.277(7) 1 d PD B 2 H23C_1 H 0.4813 -0.0468 0.4621 0.048 Uiso 0.277(7) 1 calc PR B 2 H23D_1 H 0.4118 -0.0593 0.4125 0.048 Uiso 0.277(7) 1 calc PR B 2 C24B_1 C 0.4821(17) -0.1890(11) 0.4435(7) 0.0302(15) Uani 0.277(7) 1 d PD B 2 H24C_1 H 0.4258 -0.1932 0.4718 0.036 Uiso 0.277(7) 1 calc PR B 2 H24D_1 H 0.5550 -0.2229 0.4559 0.036 Uiso 0.277(7) 1 calc PR B 2 C25B_1 C 0.4524(17) -0.2390(11) 0.3925(6) 0.0323(14) Uani 0.277(7) 1 d PD B 2 H25C_1 H 0.3837 -0.1987 0.3787 0.039 Uiso 0.277(7) 1 calc PR B 2 H25D_1 H 0.5120 -0.2377 0.3657 0.039 Uiso 0.277(7) 1 calc PR B 2 C26B_1 C 0.437(2) -0.3477(12) 0.4021(9) 0.0413(18) Uani 0.277(7) 1 d PD B 2 H26D_1 H 0.4225 -0.3781 0.3688 0.062 Uiso 0.277(7) 1 calc PR B 2 H26E_1 H 0.3738 -0.3488 0.4266 0.062 Uiso 0.277(7) 1 calc PR B 2 H26F_1 H 0.5034 -0.3871 0.4172 0.062 Uiso 0.277(7) 1 calc PR B 2 C27_1 C 0.5233(4) 0.3250(3) 0.42182(18) 0.0222(9) Uani 1 1 d . B . H27A_1 H 0.5212 0.3837 0.4455 0.027 Uiso 1 1 calc R . . H27B_1 H 0.5052 0.3529 0.3862 0.027 Uiso 1 1 calc R . . N31_1 N 0.1387(3) 0.5575(3) 0.45969(16) 0.0279(9) Uani 1 1 d . . . C32_1 C 0.1847(4) 0.5610(4) 0.4121(2) 0.0290(10) Uani 1 1 d . . . H32_1 H 0.1829 0.6259 0.3954 0.035 Uiso 1 1 calc R . . C33_1 C 0.2356(4) 0.4741(4) 0.38518(19) 0.0268(10) Uani 1 1 d . . . H33_1 H 0.2685 0.4803 0.3513 0.032 Uiso 1 1 calc R . . C34_1 C 0.2375(3) 0.3786(3) 0.40846(17) 0.0192(8) Uani 1 1 d . . . C35_1 C 0.1906(4) 0.3746(4) 0.45852(18) 0.0288(10) Uani 1 1 d . . . H35_1 H 0.1916 0.3109 0.4764 0.035 Uiso 1 1 calc R . . C36_1 C 0.1421(4) 0.4657(4) 0.48196(19) 0.0310(11) Uani 1 1 d . . . H36_1 H 0.1092 0.4622 0.5160 0.037 Uiso 1 1 calc R . . C11_2 C 0.7514(3) 0.2550(3) 0.34426(16) 0.0170(8) Uani 1 1 d . . . C12_2 C 0.8013(3) 0.1970(3) 0.30119(16) 0.0180(8) Uani 1 1 d . . . O12_2 O 0.8884(2) 0.2307(2) 0.27426(11) 0.0197(6) Uani 1 1 d . . . C13_2 C 0.7682(3) 0.1064(3) 0.28705(16) 0.0168(8) Uani 1 1 d . . . C14_2 C 0.6879(3) 0.0715(3) 0.31818(16) 0.0172(8) Uani 1 1 d . B . H14_2 H 0.6651 0.0096 0.3087 0.021 Uiso 1 1 calc R . . C15_2 C 0.6386(3) 0.1221(3) 0.36268(15) 0.0169(8) Uani 1 1 d . . . C16_2 C 0.6695(3) 0.2173(3) 0.37486(16) 0.0159(8) Uani 1 1 d . B . O16_2 O 0.6315(2) 0.2675(2) 0.42018(11) 0.0209(6) Uani 1 1 d . . . C21_2 C 0.8146(4) 0.0509(3) 0.23685(16) 0.0180(8) Uani 1 1 d D D . H21_2 H 0.8925 0.0618 0.2314 0.022 Uiso 1 1 calc R . . C22_2 C 0.8161(4) -0.0644(3) 0.24049(17) 0.0200(8) Uani 1 1 d . . . H22A_2 H 0.7392 -0.0767 0.2441 0.024 Uiso 1 1 calc R C 1 H22B_2 H 0.8547 -0.0916 0.2726 0.024 Uiso 1 1 calc R C 1 C23A_2 C 0.8721(4) -0.1238(3) 0.19316(18) 0.0251(9) Uani 0.460(8) 1 d PD D 1 H23A_2 H 0.8215 -0.1139 0.1634 0.030 Uiso 0.460(8) 1 calc PR D 1 H23B_2 H 0.9392 -0.0960 0.1824 0.030 Uiso 0.460(8) 1 calc PR D 1 C24A_2 C 0.9039(10) -0.2377(7) 0.2053(4) 0.0291(16) Uani 0.460(8) 1 d PD D 1 H24A_2 H 0.9458 -0.2709 0.1746 0.035 Uiso 0.460(8) 1 calc PR D 1 H24B_2 H 0.9539 -0.2464 0.2353 0.035 Uiso 0.460(8) 1 calc PR D 1 C25A_2 C 0.8090(11) -0.2931(8) 0.2182(5) 0.038(2) Uani 0.460(8) 1 d PD D 1 H25A_2 H 0.7596 -0.2872 0.1880 0.046 Uiso 0.460(8) 1 calc PR D 1 H25B_2 H 0.7660 -0.2605 0.2488 0.046 Uiso 0.460(8) 1 calc PR D 1 C26A_2 C 0.851(4) -0.4075(16) 0.231(2) 0.0486(19) Uani 0.460(8) 1 d PD D 1 H26A_2 H 0.7874 -0.4412 0.2398 0.073 Uiso 0.460(8) 1 calc PR D 1 H26B_2 H 0.8995 -0.4134 0.2609 0.073 Uiso 0.460(8) 1 calc PR D 1 H26C_2 H 0.8910 -0.4404 0.2004 0.073 Uiso 0.460(8) 1 calc PR D 1 C23B_2 C 0.8721(4) -0.1238(3) 0.19316(18) 0.0251(9) Uani 0.540(8) 1 d PD D 2 H23C_2 H 0.9530 -0.1304 0.1960 0.030 Uiso 0.540(8) 1 calc PR D 2 H23D_2 H 0.8509 -0.0836 0.1608 0.030 Uiso 0.540(8) 1 calc PR D 2 C24B_2 C 0.8431(9) -0.2316(6) 0.1877(3) 0.0291(16) Uani 0.540(8) 1 d PD D 2 H24C_2 H 0.7635 -0.2248 0.1808 0.035 Uiso 0.540(8) 1 calc PR D 2 H24D_2 H 0.8848 -0.2654 0.1571 0.035 Uiso 0.540(8) 1 calc PR D 2 C25B_2 C 0.8690(11) -0.2991(7) 0.2363(4) 0.038(2) Uani 0.540(8) 1 d PD D 2 H25C_2 H 0.9465 -0.2993 0.2456 0.046 Uiso 0.540(8) 1 calc PR D 2 H25D_2 H 0.8211 -0.2691 0.2660 0.046 Uiso 0.540(8) 1 calc PR D 2 C26B_2 C 0.853(4) -0.4090(14) 0.229(2) 0.0486(19) Uani 0.540(8) 1 d PD D 2 H26D_2 H 0.8716 -0.4485 0.2614 0.073 Uiso 0.540(8) 1 calc PR D 2 H26E_2 H 0.9003 -0.4396 0.2000 0.073 Uiso 0.540(8) 1 calc PR D 2 H26F_2 H 0.7754 -0.4097 0.2213 0.073 Uiso 0.540(8) 1 calc PR D 2 C27_2 C 0.8621(4) 0.2900(3) 0.22811(17) 0.0221(9) Uani 1 1 d . D . H27A_2 H 0.7861 0.3289 0.2320 0.026 Uiso 1 1 calc R . . H27B_2 H 0.9129 0.3401 0.2237 0.026 Uiso 1 1 calc R . . N31_2 N 0.8428(3) 0.5486(3) 0.37256(16) 0.0256(8) Uani 1 1 d . . . C32_2 C 0.7381(4) 0.5384(4) 0.3648(2) 0.0284(10) Uani 1 1 d . . . H32_2 H 0.6833 0.5984 0.3656 0.034 Uiso 1 1 calc R . . C33_2 C 0.7053(4) 0.4465(4) 0.35570(19) 0.0252(9) Uani 1 1 d . . . H33_2 H 0.6298 0.4447 0.3499 0.030 Uiso 1 1 calc R . . C34_2 C 0.7825(4) 0.3559(3) 0.35504(16) 0.0194(8) Uani 1 1 d . . . C35_2 C 0.8918(4) 0.3660(3) 0.36331(17) 0.0217(9) Uani 1 1 d . . . H35_2 H 0.9484 0.3074 0.3630 0.026 Uiso 1 1 calc R . . C36_2 C 0.9168(4) 0.4618(3) 0.37187(17) 0.0227(9) Uani 1 1 d . . . H36_2 H 0.9916 0.4663 0.3777 0.027 Uiso 1 1 calc R . . C11_3 C 0.7136(4) 0.2468(3) 0.12857(16) 0.0200(8) Uani 1 1 d . . . C12_3 C 0.6221(4) 0.2096(3) 0.11141(16) 0.0212(9) Uani 1 1 d . . . O12_3 O 0.5643(3) 0.2612(3) 0.07025(12) 0.0246(7) Uani 1 1 d . . . C13_3 C 0.5915(4) 0.1208(3) 0.13298(16) 0.0199(8) Uani 1 1 d . . . C14_3 C 0.6546(3) 0.0707(3) 0.17318(16) 0.0181(8) Uani 1 1 d . D . H14_3 H 0.6333 0.0113 0.1889 0.022 Uiso 1 1 calc R . . C15_3 C 0.7480(3) 0.1042(3) 0.19145(16) 0.0186(8) Uani 1 1 d . . . C16_3 C 0.7751(4) 0.1933(3) 0.16866(16) 0.0200(8) Uani 1 1 d . D . O16_3 O 0.8701(3) 0.2290(2) 0.18273(12) 0.0220(6) Uani 1 1 d . . . C21_3 C 0.4881(4) 0.0864(3) 0.11402(17) 0.0203(8) Uani 1 1 d D F . H21_3 H 0.4783 0.1120 0.0770 0.024 Uiso 1 1 calc R . . C22_3 C 0.4974(4) -0.0303(4) 0.11254(19) 0.0252(9) Uani 1 1 d . . . H22A_3 H 0.5695 -0.0604 0.0962 0.030 Uiso 1 1 calc R E 1 H22B_3 H 0.4949 -0.0575 0.1489 0.030 Uiso 1 1 calc R E 1 C23A_3 C 0.4054(4) -0.0630(4) 0.0820(2) 0.0354(12) Uani 0.580(7) 1 d PD F 1 H23A_3 H 0.3403 -0.0614 0.1059 0.043 Uiso 0.580(7) 1 calc PR F 1 H23B_3 H 0.3845 -0.0117 0.0537 0.043 Uiso 0.580(7) 1 calc PR F 1 C24A_3 C 0.4316(8) -0.1668(6) 0.0577(4) 0.0344(17) Uani 0.580(7) 1 d PD F 1 H24A_3 H 0.4977 -0.1702 0.0342 0.041 Uiso 0.580(7) 1 calc PR F 1 H24B_3 H 0.3692 -0.1776 0.0362 0.041 Uiso 0.580(7) 1 calc PR F 1 C25A_3 C 0.4526(9) -0.2511(6) 0.0992(4) 0.0375(17) Uani 0.580(7) 1 d PD F 1 H25A_3 H 0.3894 -0.2438 0.1247 0.045 Uiso 0.580(7) 1 calc PR F 1 H25B_3 H 0.5194 -0.2444 0.1185 0.045 Uiso 0.580(7) 1 calc PR F 1 C26A_3 C 0.468(2) -0.3577(9) 0.0742(10) 0.049(4) Uani 0.580(7) 1 d PD F 1 H26A_3 H 0.4820 -0.4107 0.1017 0.074 Uiso 0.580(7) 1 calc PR F 1 H26B_3 H 0.5314 -0.3654 0.0493 0.074 Uiso 0.580(7) 1 calc PR F 1 H26C_3 H 0.4016 -0.3650 0.0557 0.074 Uiso 0.580(7) 1 calc PR F 1 C23B_3 C 0.4054(4) -0.0630(4) 0.0820(2) 0.0354(12) Uani 0.420(7) 1 d PD F 2 H23C_3 H 0.4145 -0.0453 0.0443 0.043 Uiso 0.420(7) 1 calc PR F 2 H23D_3 H 0.3333 -0.0254 0.0949 0.043 Uiso 0.420(7) 1 calc PR F 2 C24B_3 C 0.4071(10) -0.1840(8) 0.0883(6) 0.0344(17) Uani 0.420(7) 1 d PD F 2 H24C_3 H 0.4036 -0.2018 0.1261 0.041 Uiso 0.420(7) 1 calc PR F 2 H24D_3 H 0.3406 -0.2010 0.0722 0.041 Uiso 0.420(7) 1 calc PR F 2 C25B_3 C 0.5085(10) -0.2483(8) 0.0632(6) 0.0375(17) Uani 0.420(7) 1 d PD F 2 H25C_3 H 0.5740 -0.2407 0.0833 0.045 Uiso 0.420(7) 1 calc PR F 2 H25D_3 H 0.5193 -0.2227 0.0270 0.045 Uiso 0.420(7) 1 calc PR F 2 C26B_3 C 0.499(3) -0.3623(12) 0.0615(17) 0.049(4) Uani 0.420(7) 1 d PD F 2 H26D_3 H 0.5661 -0.4011 0.0452 0.074 Uiso 0.420(7) 1 calc PR F 2 H26E_3 H 0.4351 -0.3703 0.0409 0.074 Uiso 0.420(7) 1 calc PR F 2 H26F_3 H 0.4893 -0.3882 0.0974 0.074 Uiso 0.420(7) 1 calc PR F 2 C27_3 C 0.4671(4) 0.3299(4) 0.08423(19) 0.0290(10) Uani 1 1 d . F . H27A_3 H 0.4759 0.3575 0.1194 0.035 Uiso 1 1 calc R . . H27B_3 H 0.4578 0.3881 0.0589 0.035 Uiso 1 1 calc R . . N31_3 N 0.8001(4) 0.5175(3) 0.05584(18) 0.0364(10) Uani 1 1 d . . . C32_3 C 0.7502(5) 0.5204(4) 0.1029(2) 0.0373(13) Uani 1 1 d . . . H32_3 H 0.7338 0.5842 0.1203 0.045 Uiso 1 1 calc R . . C33_3 C 0.7208(5) 0.4349(4) 0.1279(2) 0.0343(12) Uani 1 1 d . . . H33_3 H 0.6843 0.4410 0.1614 0.041 Uiso 1 1 calc R . . C34_3 C 0.7447(4) 0.3415(3) 0.10398(17) 0.0242(9) Uani 1 1 d . . . C35_3 C 0.7973(7) 0.3386(4) 0.0558(3) 0.057(2) Uani 1 1 d . . . H35_3 H 0.8161 0.2754 0.0379 0.068 Uiso 1 1 calc R . . C36_3 C 0.8229(7) 0.4267(5) 0.0331(2) 0.0539(19) Uani 1 1 d . . . H36_3 H 0.8588 0.4225 -0.0005 0.065 Uiso 1 1 calc R . . C11_4 C 0.2524(3) 0.2952(3) 0.16132(17) 0.0196(8) Uani 1 1 d . . . C12_4 C 0.2138(4) 0.2477(3) 0.20601(17) 0.0202(8) Uani 1 1 d . . . O12_4 O 0.1215(2) 0.3010(2) 0.23275(12) 0.0211(6) Uani 1 1 d . . . C13_4 C 0.2613(4) 0.1499(3) 0.22248(16) 0.0188(8) Uani 1 1 d . . . C14_4 C 0.3494(4) 0.0988(3) 0.19174(17) 0.0200(8) Uani 1 1 d . F . H14_4 H 0.3837 0.0322 0.2025 0.024 Uiso 1 1 calc R . . C15_4 C 0.3893(4) 0.1414(3) 0.14602(17) 0.0200(8) Uani 1 1 d . . . C16_4 C 0.3400(4) 0.2410(3) 0.13187(16) 0.0190(8) Uani 1 1 d . F . O16_4 O 0.3713(3) 0.2862(3) 0.08528(12) 0.0243(7) Uani 1 1 d . . . C21_4 C 0.2220(4) 0.1065(3) 0.27381(16) 0.0191(8) Uani 1 1 d . . . H21_4 H 0.1416 0.1344 0.2786 0.023 Uiso 1 1 calc R . . C22_4 C 0.2362(4) -0.0111(3) 0.27570(17) 0.0213(9) Uani 1 1 d . . . H22A_4 H 0.3148 -0.0404 0.2690 0.026 Uiso 1 1 calc R . . H22B_4 H 0.2152 -0.0333 0.3114 0.026 Uiso 1 1 calc R . . C23_4 C 0.1667(4) -0.0534(4) 0.23576(19) 0.0261(9) Uani 1 1 d . . . H23A_4 H 0.1792 -0.0227 0.2008 0.031 Uiso 1 1 calc R . . H23B_4 H 0.0877 -0.0326 0.2457 0.031 Uiso 1 1 calc R . . C24_4 C 0.1929(4) -0.1701(4) 0.23170(19) 0.0290(10) Uani 1 1 d . . . H24A_4 H 0.1525 -0.1908 0.2019 0.035 Uiso 1 1 calc R . . H24B_4 H 0.2727 -0.1905 0.2234 0.035 Uiso 1 1 calc R . . C25_4 C 0.1645(6) -0.2281(4) 0.2801(2) 0.0392(13) Uani 1 1 d . . . H25A_4 H 0.0867 -0.2030 0.2908 0.047 Uiso 1 1 calc R . . H25B_4 H 0.2114 -0.2144 0.3091 0.047 Uiso 1 1 calc R . . C26_4 C 0.1808(6) -0.3442(4) 0.2714(3) 0.0454(15) Uani 1 1 d . . . H26A_4 H 0.1618 -0.3785 0.3040 0.068 Uiso 1 1 calc R . . H26B_4 H 0.2580 -0.3696 0.2613 0.068 Uiso 1 1 calc R . . H26C_4 H 0.1330 -0.3583 0.2435 0.068 Uiso 1 1 calc R . . C27_4 C 0.1406(4) 0.3553(3) 0.27755(17) 0.0237(9) Uani 1 1 d . . . H27A_4 H 0.0838 0.4179 0.2803 0.028 Uiso 1 1 calc R . . H27B_4 H 0.2134 0.3770 0.2732 0.028 Uiso 1 1 calc R . . N31_4 N 0.1190(4) 0.6051(3) 0.11596(16) 0.0288(9) Uani 1 1 d . . . C32_4 C 0.2187(4) 0.5800(4) 0.1355(2) 0.0321(11) Uani 1 1 d . . . H32_4 H 0.2611 0.6326 0.1392 0.039 Uiso 1 1 calc R . . C33_4 C 0.2640(4) 0.4819(4) 0.1508(2) 0.0311(11) Uani 1 1 d . . . H33_4 H 0.3362 0.4682 0.1643 0.037 Uiso 1 1 calc R . . C34_4 C 0.2039(4) 0.4032(3) 0.14645(17) 0.0222(9) Uani 1 1 d . . . C35_4 C 0.0979(4) 0.4298(4) 0.12748(19) 0.0266(10) Uani 1 1 d . . . H35_4 H 0.0521 0.3795 0.1247 0.032 Uiso 1 1 calc R . . C36_4 C 0.0601(4) 0.5307(4) 0.1127(2) 0.0296(10) Uani 1 1 d . . . H36_4 H -0.0121 0.5476 0.0995 0.036 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.02796(15) 0.01515(13) 0.02536(14) -0.00586(11) 0.00003(11) -0.00129(11) I2 0.02902(16) 0.01593(14) 0.03026(15) -0.00736(11) -0.00099(12) -0.00210(11) C41 0.022(2) 0.0117(19) 0.028(2) -0.0072(16) -0.0010(17) -0.0005(16) C42 0.032(2) 0.017(2) 0.025(2) -0.0075(17) 0.0049(18) -0.0015(18) F42 0.0483(18) 0.0225(14) 0.0384(16) -0.0126(13) 0.0226(14) -0.0101(13) C43 0.024(2) 0.017(2) 0.035(2) -0.0034(18) 0.0060(18) -0.0045(17) F43 0.0457(18) 0.0213(14) 0.0451(18) -0.0056(13) 0.0178(14) -0.0110(13) C44 0.024(2) 0.016(2) 0.028(2) -0.0064(17) -0.0030(17) -0.0016(17) C45 0.029(2) 0.020(2) 0.021(2) -0.0064(17) 0.0018(17) 0.0002(18) F45 0.0500(19) 0.0263(15) 0.0273(14) -0.0123(12) 0.0133(13) -0.0070(13) C46 0.026(2) 0.016(2) 0.024(2) -0.0002(16) 0.0001(17) -0.0038(17) F46 0.0429(17) 0.0205(14) 0.0362(16) -0.0062(12) 0.0150(13) -0.0103(12) I3 0.03978(18) 0.01844(15) 0.02848(15) 0.00323(11) 0.00086(13) -0.00886(12) I4 0.03381(17) 0.01551(14) 0.02313(14) 0.00117(10) 0.00382(11) -0.00299(11) C51 0.032(2) 0.014(2) 0.024(2) 0.0024(16) -0.0008(18) -0.0070(17) C52 0.049(3) 0.017(2) 0.028(2) -0.0029(19) 0.012(2) -0.002(2) F52 0.126(4) 0.0182(16) 0.054(2) -0.0150(15) 0.053(2) -0.0177(19) C53 0.045(3) 0.016(2) 0.028(2) -0.0031(18) 0.012(2) -0.006(2) F53 0.102(3) 0.0225(16) 0.0425(19) -0.0093(14) 0.045(2) -0.0153(18) C54 0.025(2) 0.018(2) 0.021(2) 0.0002(16) 0.0010(16) -0.0006(17) C55 0.035(3) 0.016(2) 0.026(2) -0.0028(17) 0.0095(19) -0.0010(18) F55 0.082(3) 0.0189(15) 0.054(2) -0.0086(14) 0.0432(19) -0.0025(16) C56 0.030(2) 0.023(2) 0.026(2) -0.0006(18) 0.0095(18) -0.0013(19) F56 0.076(3) 0.0259(16) 0.0408(18) 0.0016(14) 0.0341(17) -0.0070(16) N61 0.222(14) 0.029(4) 0.36(2) -0.002(7) -0.209(15) -0.012(6) C61 0.068(5) 0.026(3) 0.112(7) -0.002(4) -0.056(5) -0.005(3) C62 0.036(3) 0.022(2) 0.034(3) -0.002(2) -0.002(2) -0.004(2) N62 0.033(2) 0.037(3) 0.048(3) -0.001(2) 0.004(2) -0.001(2) C63 0.034(3) 0.036(3) 0.052(3) -0.003(3) -0.003(2) -0.005(2) C64 0.098(7) 0.039(4) 0.133(9) 0.003(5) -0.033(6) -0.014(4) C11_1 0.021(2) 0.0153(19) 0.0182(19) -0.0018(15) 0.0060(15) -0.0023(16) C12_1 0.023(2) 0.019(2) 0.0169(19) -0.0029(16) 0.0055(15) -0.0036(17) O12_1 0.0249(16) 0.0200(15) 0.0179(14) -0.0059(12) 0.0035(12) -0.0046(12) C13_1 0.021(2) 0.016(2) 0.0180(19) 0.0004(15) 0.0054(15) -0.0038(16) C14_1 0.0178(19) 0.0152(19) 0.0187(19) -0.0015(15) 0.0044(15) 0.0016(15) C15_1 0.019(2) 0.016(2) 0.0178(18) -0.0014(15) 0.0039(15) -0.0046(16) C16_1 0.017(2) 0.017(2) 0.024(2) -0.0008(16) 0.0043(16) -0.0018(16) O16_1 0.0170(14) 0.0207(15) 0.0221(15) -0.0026(12) 0.0022(11) 0.0037(12) C21_1 0.020(2) 0.0161(19) 0.0193(19) 0.0003(15) 0.0013(15) -0.0034(16) C22_1 0.025(2) 0.019(2) 0.025(2) 0.0020(17) 0.0017(17) -0.0036(17) C23A_1 0.034(3) 0.037(3) 0.050(3) 0.020(3) 0.008(2) -0.010(2) C24A_1 0.029(4) 0.025(3) 0.036(4) 0.007(3) 0.008(3) -0.005(3) C25A_1 0.040(4) 0.024(3) 0.034(3) -0.002(3) 0.003(3) -0.008(3) C26A_1 0.056(5) 0.023(3) 0.046(4) -0.003(3) 0.007(4) -0.011(3) C23B_1 0.034(3) 0.037(3) 0.050(3) 0.020(3) 0.008(2) -0.010(2) C24B_1 0.029(4) 0.025(3) 0.036(4) 0.007(3) 0.008(3) -0.005(3) C25B_1 0.040(4) 0.024(3) 0.034(3) -0.002(3) 0.003(3) -0.008(3) C26B_1 0.056(5) 0.023(3) 0.046(4) -0.003(3) 0.007(4) -0.011(3) C27_1 0.023(2) 0.019(2) 0.025(2) -0.0094(17) 0.0048(17) -0.0026(17) N31_1 0.031(2) 0.022(2) 0.029(2) -0.0095(16) 0.0020(16) -0.0001(16) C32_1 0.038(3) 0.014(2) 0.034(3) -0.0051(19) 0.004(2) -0.0049(19) C33_1 0.033(3) 0.020(2) 0.026(2) -0.0027(18) 0.0061(19) -0.0004(19) C34_1 0.0158(19) 0.018(2) 0.024(2) -0.0059(16) 0.0025(15) -0.0006(15) C35_1 0.041(3) 0.019(2) 0.023(2) 0.0009(18) 0.0112(19) 0.002(2) C36_1 0.041(3) 0.026(2) 0.024(2) -0.0073(19) 0.010(2) 0.001(2) C11_2 0.0156(19) 0.0139(19) 0.0211(19) -0.0025(15) 0.0031(15) -0.0016(15) C12_2 0.020(2) 0.0146(19) 0.0198(19) -0.0007(15) 0.0029(15) -0.0039(16) O12_2 0.0183(14) 0.0233(16) 0.0180(14) -0.0040(12) 0.0042(11) -0.0053(12) C13_2 0.0176(19) 0.0135(19) 0.0184(18) -0.0020(15) 0.0006(15) 0.0002(15) C14_2 0.021(2) 0.0118(18) 0.0174(18) -0.0011(15) 0.0008(15) -0.0001(15) C15_2 0.0188(19) 0.0154(19) 0.0156(18) -0.0011(15) 0.0003(15) -0.0007(15) C16_2 0.0100(17) 0.020(2) 0.0178(18) 0.0002(15) -0.0010(14) -0.0023(15) O16_2 0.0214(15) 0.0227(16) 0.0185(14) -0.0082(12) 0.0032(11) -0.0032(12) C21_2 0.021(2) 0.0150(19) 0.0175(18) -0.0015(15) 0.0012(15) -0.0014(16) C22_2 0.023(2) 0.0144(19) 0.021(2) -0.0029(16) 0.0055(16) 0.0011(16) C23A_2 0.036(3) 0.014(2) 0.024(2) -0.0041(17) 0.0102(18) -0.0010(18) C24A_2 0.040(5) 0.020(3) 0.026(4) -0.005(3) 0.011(3) -0.003(4) C25A_2 0.061(7) 0.021(3) 0.031(5) -0.005(3) 0.004(4) -0.002(4) C26A_2 0.081(5) 0.022(3) 0.041(4) -0.003(3) 0.018(3) -0.008(3) C23B_2 0.036(3) 0.014(2) 0.024(2) -0.0041(17) 0.0102(18) -0.0010(18) C24B_2 0.040(5) 0.020(3) 0.026(4) -0.005(3) 0.011(3) -0.003(4) C25B_2 0.061(7) 0.021(3) 0.031(5) -0.005(3) 0.004(4) -0.002(4) C26B_2 0.081(5) 0.022(3) 0.041(4) -0.003(3) 0.018(3) -0.008(3) C27_2 0.028(2) 0.016(2) 0.023(2) -0.0027(16) 0.0030(17) -0.0069(17) N31_2 0.030(2) 0.0162(18) 0.032(2) -0.0094(16) 0.0051(16) -0.0072(15) C32_2 0.028(2) 0.017(2) 0.039(3) -0.0062(19) 0.004(2) 0.0003(18) C33_2 0.020(2) 0.021(2) 0.034(2) -0.0041(19) 0.0036(18) -0.0021(17) C34_2 0.025(2) 0.017(2) 0.0161(18) -0.0040(15) 0.0047(15) -0.0042(16) C35_2 0.024(2) 0.019(2) 0.022(2) -0.0034(17) 0.0039(16) -0.0048(17) C36_2 0.024(2) 0.021(2) 0.024(2) -0.0050(17) 0.0018(17) -0.0068(17) C11_3 0.027(2) 0.0141(19) 0.0173(19) -0.0026(15) 0.0067(16) -0.0004(16) C12_3 0.030(2) 0.017(2) 0.0148(18) -0.0026(15) 0.0057(16) 0.0004(17) O12_3 0.0283(17) 0.0242(17) 0.0189(14) 0.0031(12) 0.0030(12) 0.0008(13) C13_3 0.026(2) 0.0139(19) 0.0199(19) -0.0069(16) 0.0037(16) -0.0049(16) C14_3 0.019(2) 0.0153(19) 0.0180(18) -0.0034(15) 0.0050(15) 0.0005(15) C15_3 0.021(2) 0.0158(19) 0.0179(19) -0.0038(15) 0.0032(15) -0.0008(16) C16_3 0.024(2) 0.016(2) 0.0197(19) -0.0027(16) 0.0060(16) -0.0046(16) O16_3 0.0245(16) 0.0209(15) 0.0213(15) -0.0029(12) 0.0041(12) -0.0063(12) C21_3 0.022(2) 0.018(2) 0.021(2) -0.0048(16) 0.0014(16) -0.0029(16) C22_3 0.024(2) 0.021(2) 0.029(2) -0.0079(18) 0.0007(18) -0.0002(18) C23A_3 0.030(3) 0.030(3) 0.047(3) -0.014(2) -0.004(2) -0.006(2) C24A_3 0.035(4) 0.033(4) 0.038(4) -0.014(4) -0.002(4) -0.011(3) C25A_3 0.040(4) 0.031(4) 0.042(4) -0.010(3) 0.000(3) -0.010(3) C26A_3 0.051(13) 0.024(3) 0.073(14) -0.007(4) -0.004(8) -0.004(5) C23B_3 0.030(3) 0.030(3) 0.047(3) -0.014(2) -0.004(2) -0.006(2) C24B_3 0.035(4) 0.033(4) 0.038(4) -0.014(4) -0.002(4) -0.011(3) C25B_3 0.040(4) 0.031(4) 0.042(4) -0.010(3) 0.000(3) -0.010(3) C26B_3 0.051(13) 0.024(3) 0.073(14) -0.007(4) -0.004(8) -0.004(5) C27_3 0.031(3) 0.026(2) 0.025(2) 0.0039(19) 0.0047(19) 0.007(2) N31_3 0.054(3) 0.024(2) 0.034(2) 0.0036(18) 0.005(2) -0.014(2) C32_3 0.060(4) 0.018(2) 0.035(3) -0.004(2) 0.008(2) -0.010(2) C33_3 0.052(3) 0.018(2) 0.032(3) -0.002(2) 0.011(2) -0.006(2) C34_3 0.034(3) 0.018(2) 0.021(2) 0.0004(17) 0.0049(18) -0.0060(18) C35_3 0.105(6) 0.021(3) 0.046(3) -0.010(2) 0.036(4) -0.021(3) C36_3 0.093(5) 0.030(3) 0.040(3) -0.003(3) 0.035(3) -0.020(3) C11_4 0.018(2) 0.017(2) 0.021(2) -0.0033(16) 0.0016(15) 0.0036(16) C12_4 0.021(2) 0.018(2) 0.0202(19) -0.0048(16) -0.0003(16) 0.0029(16) O12_4 0.0189(15) 0.0192(15) 0.0234(15) -0.0028(12) 0.0008(12) 0.0022(12) C13_4 0.022(2) 0.0155(19) 0.0193(19) -0.0053(16) 0.0010(15) -0.0032(16) C14_4 0.024(2) 0.0135(19) 0.022(2) -0.0044(16) 0.0000(16) -0.0013(16) C15_4 0.021(2) 0.017(2) 0.022(2) -0.0062(16) 0.0006(16) -0.0019(16) C16_4 0.022(2) 0.018(2) 0.0156(18) -0.0014(15) -0.0016(15) 0.0015(16) O16_4 0.0271(17) 0.0246(17) 0.0191(15) 0.0044(12) 0.0034(12) -0.0002(13) C21_4 0.020(2) 0.017(2) 0.0201(19) -0.0010(16) 0.0013(15) -0.0011(16) C22_4 0.025(2) 0.016(2) 0.023(2) -0.0016(16) -0.0011(16) -0.0017(17) C23_4 0.026(2) 0.022(2) 0.031(2) -0.0017(19) -0.0040(18) -0.0032(18) C24_4 0.032(3) 0.025(2) 0.030(2) -0.0065(19) -0.0029(19) -0.003(2) C25_4 0.061(4) 0.021(2) 0.034(3) -0.003(2) -0.006(3) -0.005(2) C26_4 0.071(4) 0.019(3) 0.045(3) 0.000(2) -0.006(3) -0.006(3) C27_4 0.027(2) 0.017(2) 0.023(2) -0.0028(17) 0.0016(17) 0.0043(17) N31_4 0.034(2) 0.0186(19) 0.031(2) 0.0011(16) 0.0069(17) 0.0025(16) C32_4 0.032(3) 0.018(2) 0.045(3) 0.001(2) 0.005(2) -0.0015(19) C33_4 0.030(3) 0.021(2) 0.041(3) 0.000(2) -0.002(2) -0.0012(19) C34_4 0.028(2) 0.018(2) 0.0179(19) -0.0019(16) 0.0043(16) 0.0020(17) C35_4 0.031(2) 0.022(2) 0.027(2) -0.0008(18) 0.0017(18) -0.0041(19) C36_4 0.031(3) 0.022(2) 0.033(3) 0.0043(19) 0.001(2) 0.0041(19) _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 I1 C41 2.096(4) . ? I2 C44 2.095(4) . ? C41 C42 1.366(7) . ? C41 C46 1.389(6) . ? C42 F42 1.353(5) . ? C42 C43 1.382(6) . ? C43 F43 1.343(6) . ? C43 C44 1.390(6) . ? C44 C45 1.380(7) . ? C45 F45 1.351(5) . ? C45 C46 1.384(6) . ? C46 F46 1.341(5) . ? I3 C51 2.093(4) . ? I4 C54 2.091(5) . ? C51 C52 1.380(7) . ? C51 C56 1.381(6) . ? C52 F52 1.333(5) . ? C52 C53 1.391(7) . ? C53 F53 1.333(6) . ? C53 C54 1.382(6) . ? C54 C55 1.376(6) . ? C55 F55 1.349(5) . ? C55 C56 1.372(7) . ? C56 F56 1.345(5) . ? N61 C61 1.114(10) . ? C61 C62 1.397(8) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? N62 C63 1.118(8) . ? C63 C64 1.454(10) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C11_1 C12_1 1.385(6) . ? C11_1 C16_1 1.400(6) . ? C11_1 C34_1 1.500(5) . ? C12_1 C13_1 1.389(6) . ? C12_1 O12_1 1.404(5) . ? O12_1 C27_1 1.411(5) . ? C13_1 C14_1 1.397(6) . ? C13_1 C21_1 1.527(6) . ? C14_1 C15_1 1.400(6) . ? C14_1 H14_1 0.9500 . ? C15_1 C16_1 1.405(6) . ? C15_1 C21_4 1.532(6) . ? C16_1 O16_1 1.383(5) . ? O16_1 C27_4 1.420(6) . ? C21_1 C22_1 1.525(6) . ? C21_1 C15_2 1.531(6) . ? C21_1 H21_1 1.0000 . ? C22_1 C23A_1 1.511(7) . ? C22_1 H22A_1 0.9900 . ? C22_1 H22B_1 0.9900 . ? C23A_1 C24A_1 1.607(8) . ? C23A_1 H23A_1 0.9900 . ? C23A_1 H23B_1 0.9900 . ? C24A_1 C25A_1 1.517(9) . ? C24A_1 H24A_1 0.9900 . ? C24A_1 H24B_1 0.9900 . ? C25A_1 C26A_1 1.519(9) . ? C25A_1 H25A_1 0.9900 . ? C25A_1 H25B_1 0.9900 . ? C26A_1 H26A_1 0.9800 . ? C26A_1 H26B_1 0.9800 . ? C26A_1 H26C_1 0.9800 . ? C24B_1 C25B_1 1.553(16) . ? C24B_1 H24C_1 0.9900 . ? C24B_1 H24D_1 0.9900 . ? C25B_1 C26B_1 1.501(15) . ? C25B_1 H25C_1 0.9900 . ? C25B_1 H25D_1 0.9900 . ? C26B_1 H26D_1 0.9800 . ? C26B_1 H26E_1 0.9800 . ? C26B_1 H26F_1 0.9800 . ? C27_1 O16_2 1.416(5) . ? C27_1 H27A_1 0.9900 . ? C27_1 H27B_1 0.9900 . ? N31_1 C32_1 1.326(6) . ? N31_1 C36_1 1.327(7) . ? C32_1 C33_1 1.393(6) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.384(7) . ? C33_1 H33_1 0.9500 . ? C34_1 C35_1 1.387(6) . ? C35_1 C36_1 1.389(6) . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? C11_2 C16_2 1.409(6) . ? C11_2 C12_2 1.413(5) . ? C11_2 C34_2 1.487(6) . ? C12_2 O12_2 1.388(5) . ? C12_2 C13_2 1.391(6) . ? O12_2 C27_2 1.417(6) . ? C13_2 C14_2 1.385(6) . ? C13_2 C21_2 1.532(5) . ? C14_2 C15_2 1.395(5) . ? C14_2 H14_2 0.9500 . ? C15_2 C16_2 1.422(6) . ? C16_2 O16_2 1.372(5) . ? C21_2 C22_2 1.526(6) . ? C21_2 C15_3 1.529(6) . ? C21_2 H21_2 1.0000 . ? C22_2 C23A_2 1.531(6) . ? C22_2 H22A_2 0.9900 . ? C22_2 H22B_2 0.9900 . ? C23A_2 C24A_2 1.521(10) . ? C23A_2 H23A_2 0.9900 . ? C23A_2 H23B_2 0.9900 . ? C24A_2 C25A_2 1.509(13) . ? C24A_2 H24A_2 0.9900 . ? C24A_2 H24B_2 0.9900 . ? C25A_2 C26A_2 1.546(19) . ? C25A_2 H25A_2 0.9900 . ? C25A_2 H25B_2 0.9900 . ? C26A_2 H26A_2 0.9800 . ? C26A_2 H26B_2 0.9800 . ? C26A_2 H26C_2 0.9800 . ? C24B_2 C25B_2 1.523(12) . ? C24B_2 H24C_2 0.9900 . ? C24B_2 H24D_2 0.9900 . ? C25B_2 C26B_2 1.521(18) . ? C25B_2 H25C_2 0.9900 . ? C25B_2 H25D_2 0.9900 . ? C26B_2 H26D_2 0.9800 . ? C26B_2 H26E_2 0.9800 . ? C26B_2 H26F_2 0.9800 . ? C27_2 O16_3 1.415(5) . ? C27_2 H27A_2 0.9900 . ? C27_2 H27B_2 0.9900 . ? N31_2 C36_2 1.339(6) . ? N31_2 C32_2 1.341(6) . ? C32_2 C33_2 1.375(6) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.396(6) . ? C33_2 H33_2 0.9500 . ? C34_2 C35_2 1.399(6) . ? C35_2 C36_2 1.380(6) . ? C35_2 H35_2 0.9500 . ? C36_2 H36_2 0.9500 . ? C11_3 C12_3 1.392(6) . ? C11_3 C16_3 1.398(6) . ? C11_3 C34_3 1.496(6) . ? C12_3 O12_3 1.388(5) . ? C12_3 C13_3 1.395(6) . ? O12_3 C27_3 1.412(6) . ? C13_3 C14_3 1.393(6) . ? C13_3 C21_3 1.521(6) . ? C14_3 C15_3 1.399(6) . ? C14_3 H14_3 0.9500 . ? C15_3 C16_3 1.394(6) . ? C16_3 O16_3 1.395(5) . ? C21_3 C15_4 1.526(6) . ? C21_3 C22_3 1.533(6) . ? C21_3 H21_3 1.0000 . ? C22_3 C23A_3 1.523(6) . ? C22_3 H22A_3 0.9900 . ? C22_3 H22B_3 0.9900 . ? C23A_3 C24A_3 1.498(9) . ? C23A_3 H23A_3 0.9900 . ? C23A_3 H23B_3 0.9900 . ? C24A_3 C25A_3 1.519(12) . ? C24A_3 H24A_3 0.9900 . ? C24A_3 H24B_3 0.9900 . ? C25A_3 C26A_3 1.541(13) . ? C25A_3 H25A_3 0.9900 . ? C25A_3 H25B_3 0.9900 . ? C26A_3 H26A_3 0.9800 . ? C26A_3 H26B_3 0.9800 . ? C26A_3 H26C_3 0.9800 . ? C24B_3 C25B_3 1.515(13) . ? C24B_3 H24C_3 0.9900 . ? C24B_3 H24D_3 0.9900 . ? C25B_3 C26B_3 1.539(16) . ? C25B_3 H25C_3 0.9900 . ? C25B_3 H25D_3 0.9900 . ? C26B_3 H26D_3 0.9800 . ? C26B_3 H26E_3 0.9800 . ? C26B_3 H26F_3 0.9800 . ? C27_3 O16_4 1.401(6) . ? C27_3 H27A_3 0.9900 . ? C27_3 H27B_3 0.9900 . ? N31_3 C36_3 1.327(7) . ? N31_3 C32_3 1.328(7) . ? C32_3 C33_3 1.385(7) . ? C32_3 H32_3 0.9500 . ? C33_3 C34_3 1.372(6) . ? C33_3 H33_3 0.9500 . ? C34_3 C35_3 1.368(7) . ? C35_3 C36_3 1.375(8) . ? C35_3 H35_3 0.9500 . ? C36_3 H36_3 0.9500 . ? C11_4 C16_4 1.394(6) . ? C11_4 C12_4 1.400(6) . ? C11_4 C34_4 1.499(6) . ? C12_4 C13_4 1.390(6) . ? C12_4 O12_4 1.394(5) . ? O12_4 C27_4 1.409(5) . ? C13_4 C14_4 1.400(6) . ? C13_4 C21_4 1.517(6) . ? C14_4 C15_4 1.397(6) . ? C14_4 H14_4 0.9500 . ? C15_4 C16_4 1.399(6) . ? C16_4 O16_4 1.393(5) . ? C21_4 C22_4 1.539(6) . ? C21_4 H21_4 1.0000 . ? C22_4 C23_4 1.525(6) . ? C22_4 H22A_4 0.9900 . ? C22_4 H22B_4 0.9900 . ? C23_4 C24_4 1.529(7) . ? C23_4 H23A_4 0.9900 . ? C23_4 H23B_4 0.9900 . ? C24_4 C25_4 1.505(8) . ? C24_4 H24A_4 0.9900 . ? C24_4 H24B_4 0.9900 . ? C25_4 C26_4 1.536(7) . ? C25_4 H25A_4 0.9900 . ? C25_4 H25B_4 0.9900 . ? C26_4 H26A_4 0.9800 . ? C26_4 H26B_4 0.9800 . ? C26_4 H26C_4 0.9800 . ? C27_4 H27A_4 0.9900 . ? C27_4 H27B_4 0.9900 . ? N31_4 C32_4 1.326(7) . ? N31_4 C36_4 1.327(7) . ? C32_4 C33_4 1.377(7) . ? C32_4 H32_4 0.9500 . ? C33_4 C34_4 1.389(7) . ? C33_4 H33_4 0.9500 . ? C34_4 C35_4 1.391(7) . ? C35_4 C36_4 1.388(7) . ? C35_4 H35_4 0.9500 . ? C36_4 H36_4 0.9500 . ? 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 C42 C41 C46 116.8(4) . . ? C42 C41 I1 120.9(3) . . ? C46 C41 I1 122.3(3) . . ? F42 C42 C41 120.2(4) . . ? F42 C42 C43 117.3(4) . . ? C41 C42 C43 122.5(4) . . ? F43 C43 C42 119.0(4) . . ? F43 C43 C44 119.8(4) . . ? C42 C43 C44 121.2(4) . . ? C45 C44 C43 116.3(4) . . ? C45 C44 I2 123.0(3) . . ? C43 C44 I2 120.6(3) . . ? F45 C45 C44 120.1(4) . . ? F45 C45 C46 117.6(4) . . ? C44 C45 C46 122.3(4) . . ? F46 C46 C45 118.5(4) . . ? F46 C46 C41 120.6(4) . . ? C45 C46 C41 121.0(4) . . ? C52 C51 C56 116.5(4) . . ? C52 C51 I3 122.9(3) . . ? C56 C51 I3 120.6(3) . . ? F52 C52 C51 120.1(4) . . ? F52 C52 C53 118.0(4) . . ? C51 C52 C53 121.9(4) . . ? F53 C53 C54 120.3(4) . . ? F53 C53 C52 118.7(4) . . ? C54 C53 C52 120.9(4) . . ? C55 C54 C53 116.9(4) . . ? C55 C54 I4 121.9(3) . . ? C53 C54 I4 121.2(3) . . ? F55 C55 C56 117.8(4) . . ? F55 C55 C54 120.1(4) . . ? C56 C55 C54 122.1(4) . . ? F56 C56 C55 118.5(4) . . ? F56 C56 C51 119.8(4) . . ? C55 C56 C51 121.7(4) . . ? N61 C61 C62 175.8(15) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? N62 C63 C64 178.7(9) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C12_1 C11_1 C16_1 118.4(4) . . ? C12_1 C11_1 C34_1 120.8(4) . . ? C16_1 C11_1 C34_1 120.7(4) . . ? C11_1 C12_1 C13_1 122.7(4) . . ? C11_1 C12_1 O12_1 118.0(4) . . ? C13_1 C12_1 O12_1 119.4(4) . . ? C12_1 O12_1 C27_1 114.5(3) . . ? C12_1 C13_1 C14_1 117.5(4) . . ? C12_1 C13_1 C21_1 120.1(4) . . ? C14_1 C13_1 C21_1 122.3(4) . . ? C13_1 C14_1 C15_1 122.4(4) . . ? C13_1 C14_1 H14_1 118.8 . . ? C15_1 C14_1 H14_1 118.8 . . ? C14_1 C15_1 C16_1 117.7(4) . . ? C14_1 C15_1 C21_4 122.6(4) . . ? C16_1 C15_1 C21_4 119.7(4) . . ? O16_1 C16_1 C11_1 117.8(4) . . ? O16_1 C16_1 C15_1 120.9(4) . . ? C11_1 C16_1 C15_1 121.3(4) . . ? C16_1 O16_1 C27_4 116.9(3) . . ? C22_1 C21_1 C13_1 113.8(3) . . ? C22_1 C21_1 C15_2 112.5(3) . . ? C13_1 C21_1 C15_2 107.6(3) . . ? C22_1 C21_1 H21_1 107.5 . . ? C13_1 C21_1 H21_1 107.5 . . ? C15_2 C21_1 H21_1 107.5 . . ? C23A_1 C22_1 C21_1 114.6(4) . . ? C23A_1 C22_1 H22A_1 108.6 . . ? C21_1 C22_1 H22A_1 108.6 . . ? C23A_1 C22_1 H22B_1 108.6 . . ? C21_1 C22_1 H22B_1 108.6 . . ? H22A_1 C22_1 H22B_1 107.6 . . ? C22_1 C23A_1 C24A_1 106.9(5) . . ? C22_1 C23A_1 H23A_1 110.3 . . ? C24A_1 C23A_1 H23A_1 110.3 . . ? C22_1 C23A_1 H23B_1 110.3 . . ? C24A_1 C23A_1 H23B_1 110.3 . . ? H23A_1 C23A_1 H23B_1 108.6 . . ? C25A_1 C24A_1 C23A_1 114.0(5) . . ? C25A_1 C24A_1 H24A_1 108.8 . . ? C23A_1 C24A_1 H24A_1 108.8 . . ? C25A_1 C24A_1 H24B_1 108.8 . . ? C23A_1 C24A_1 H24B_1 108.8 . . ? H24A_1 C24A_1 H24B_1 107.6 . . ? C24A_1 C25A_1 C26A_1 113.5(6) . . ? C24A_1 C25A_1 H25A_1 108.9 . . ? C26A_1 C25A_1 H25A_1 108.9 . . ? C24A_1 C25A_1 H25B_1 108.9 . . ? C26A_1 C25A_1 H25B_1 108.9 . . ? H25A_1 C25A_1 H25B_1 107.7 . . ? C25A_1 C26A_1 H26A_1 109.5 . . ? C25A_1 C26A_1 H26B_1 109.5 . . ? H26A_1 C26A_1 H26B_1 109.5 . . ? C25A_1 C26A_1 H26C_1 109.5 . . ? H26A_1 C26A_1 H26C_1 109.5 . . ? H26B_1 C26A_1 H26C_1 109.5 . . ? C25B_1 C24B_1 H24C_1 110.9 . . ? C25B_1 C24B_1 H24D_1 110.9 . . ? H24C_1 C24B_1 H24D_1 108.9 . . ? C26B_1 C25B_1 C24B_1 111.7(13) . . ? C26B_1 C25B_1 H25C_1 109.3 . . ? C24B_1 C25B_1 H25C_1 109.3 . . ? C26B_1 C25B_1 H25D_1 109.3 . . ? C24B_1 C25B_1 H25D_1 109.3 . . ? H25C_1 C25B_1 H25D_1 107.9 . . ? C25B_1 C26B_1 H26D_1 109.5 . . ? C25B_1 C26B_1 H26E_1 109.5 . . ? H26D_1 C26B_1 H26E_1 109.5 . . ? C25B_1 C26B_1 H26F_1 109.5 . . ? H26D_1 C26B_1 H26F_1 109.5 . . ? H26E_1 C26B_1 H26F_1 109.5 . . ? O12_1 C27_1 O16_2 113.7(4) . . ? O12_1 C27_1 H27A_1 108.8 . . ? O16_2 C27_1 H27A_1 108.8 . . ? O12_1 C27_1 H27B_1 108.8 . . ? O16_2 C27_1 H27B_1 108.8 . . ? H27A_1 C27_1 H27B_1 107.7 . . ? C32_1 N31_1 C36_1 117.1(4) . . ? N31_1 C32_1 C33_1 123.3(5) . . ? N31_1 C32_1 H32_1 118.4 . . ? C33_1 C32_1 H32_1 118.4 . . ? C34_1 C33_1 C32_1 119.2(4) . . ? C34_1 C33_1 H33_1 120.4 . . ? C32_1 C33_1 H33_1 120.4 . . ? C33_1 C34_1 C35_1 117.8(4) . . ? C33_1 C34_1 C11_1 122.3(4) . . ? C35_1 C34_1 C11_1 119.9(4) . . ? C34_1 C35_1 C36_1 118.6(4) . . ? C34_1 C35_1 H35_1 120.7 . . ? C36_1 C35_1 H35_1 120.7 . . ? N31_1 C36_1 C35_1 124.1(4) . . ? N31_1 C36_1 H36_1 118.0 . . ? C35_1 C36_1 H36_1 118.0 . . ? C16_2 C11_2 C12_2 118.8(4) . . ? C16_2 C11_2 C34_2 121.4(4) . . ? C12_2 C11_2 C34_2 119.8(4) . . ? O12_2 C12_2 C13_2 120.2(4) . . ? O12_2 C12_2 C11_2 118.0(3) . . ? C13_2 C12_2 C11_2 121.7(4) . . ? C12_2 O12_2 C27_2 116.5(3) . . ? C14_2 C13_2 C12_2 117.8(4) . . ? C14_2 C13_2 C21_2 121.3(4) . . ? C12_2 C13_2 C21_2 120.8(4) . . ? C13_2 C14_2 C15_2 123.7(4) . . ? C13_2 C14_2 H14_2 118.2 . . ? C15_2 C14_2 H14_2 118.2 . . ? C14_2 C15_2 C16_2 117.6(4) . . ? C14_2 C15_2 C21_1 121.2(4) . . ? C16_2 C15_2 C21_1 121.2(3) . . ? O16_2 C16_2 C11_2 118.2(4) . . ? O16_2 C16_2 C15_2 121.0(4) . . ? C11_2 C16_2 C15_2 120.3(4) . . ? C16_2 O16_2 C27_1 118.6(3) . . ? C22_2 C21_2 C15_3 114.0(3) . . ? C22_2 C21_2 C13_2 112.7(3) . . ? C15_3 C21_2 C13_2 106.8(3) . . ? C22_2 C21_2 H21_2 107.7 . . ? C15_3 C21_2 H21_2 107.7 . . ? C13_2 C21_2 H21_2 107.7 . . ? C21_2 C22_2 C23A_2 114.1(4) . . ? C21_2 C22_2 H22A_2 108.7 . . ? C23A_2 C22_2 H22A_2 108.7 . . ? C21_2 C22_2 H22B_2 108.7 . . ? C23A_2 C22_2 H22B_2 108.7 . . ? H22A_2 C22_2 H22B_2 107.6 . . ? C24A_2 C23A_2 C22_2 112.0(5) . . ? C24A_2 C23A_2 H23A_2 109.2 . . ? C22_2 C23A_2 H23A_2 109.2 . . ? C24A_2 C23A_2 H23B_2 109.2 . . ? C22_2 C23A_2 H23B_2 109.2 . . ? H23A_2 C23A_2 H23B_2 107.9 . . ? C25A_2 C24A_2 C23A_2 115.5(9) . . ? C25A_2 C24A_2 H24A_2 108.4 . . ? C23A_2 C24A_2 H24A_2 108.4 . . ? C25A_2 C24A_2 H24B_2 108.4 . . ? C23A_2 C24A_2 H24B_2 108.4 . . ? H24A_2 C24A_2 H24B_2 107.5 . . ? C24A_2 C25A_2 C26A_2 111.3(18) . . ? C24A_2 C25A_2 H25A_2 109.4 . . ? C26A_2 C25A_2 H25A_2 109.4 . . ? C24A_2 C25A_2 H25B_2 109.4 . . ? C26A_2 C25A_2 H25B_2 109.4 . . ? H25A_2 C25A_2 H25B_2 108.0 . . ? C25A_2 C26A_2 H26A_2 109.5 . . ? C25A_2 C26A_2 H26B_2 109.5 . . ? H26A_2 C26A_2 H26B_2 109.5 . . ? C25A_2 C26A_2 H26C_2 109.5 . . ? H26A_2 C26A_2 H26C_2 109.5 . . ? H26B_2 C26A_2 H26C_2 109.5 . . ? C25B_2 C24B_2 H24C_2 109.0 . . ? C25B_2 C24B_2 H24D_2 109.0 . . ? H24C_2 C24B_2 H24D_2 107.8 . . ? C26B_2 C25B_2 C24B_2 113.5(17) . . ? C26B_2 C25B_2 H25C_2 108.9 . . ? C24B_2 C25B_2 H25C_2 108.9 . . ? C26B_2 C25B_2 H25D_2 108.9 . . ? C24B_2 C25B_2 H25D_2 108.9 . . ? H25C_2 C25B_2 H25D_2 107.7 . . ? C25B_2 C26B_2 H26D_2 109.5 . . ? C25B_2 C26B_2 H26E_2 109.5 . . ? H26D_2 C26B_2 H26E_2 109.5 . . ? C25B_2 C26B_2 H26F_2 109.5 . . ? H26D_2 C26B_2 H26F_2 109.5 . . ? H26E_2 C26B_2 H26F_2 109.5 . . ? O16_3 C27_2 O12_2 112.3(3) . . ? O16_3 C27_2 H27A_2 109.2 . . ? O12_2 C27_2 H27A_2 109.2 . . ? O16_3 C27_2 H27B_2 109.2 . . ? O12_2 C27_2 H27B_2 109.2 . . ? H27A_2 C27_2 H27B_2 107.9 . . ? C36_2 N31_2 C32_2 115.7(4) . . ? N31_2 C32_2 C33_2 124.1(4) . . ? N31_2 C32_2 H32_2 118.0 . . ? C33_2 C32_2 H32_2 118.0 . . ? C32_2 C33_2 C34_2 120.1(4) . . ? C32_2 C33_2 H33_2 119.9 . . ? C34_2 C33_2 H33_2 119.9 . . ? C33_2 C34_2 C35_2 116.1(4) . . ? C33_2 C34_2 C11_2 122.2(4) . . ? C35_2 C34_2 C11_2 121.7(4) . . ? C36_2 C35_2 C34_2 119.5(4) . . ? C36_2 C35_2 H35_2 120.2 . . ? C34_2 C35_2 H35_2 120.2 . . ? N31_2 C36_2 C35_2 124.4(4) . . ? N31_2 C36_2 H36_2 117.8 . . ? C35_2 C36_2 H36_2 117.8 . . ? C12_3 C11_3 C16_3 118.5(4) . . ? C12_3 C11_3 C34_3 120.1(4) . . ? C16_3 C11_3 C34_3 121.4(4) . . ? O12_3 C12_3 C11_3 117.9(4) . . ? O12_3 C12_3 C13_3 120.5(4) . . ? C11_3 C12_3 C13_3 121.6(4) . . ? C12_3 O12_3 C27_3 116.2(3) . . ? C14_3 C13_3 C12_3 117.9(4) . . ? C14_3 C13_3 C21_3 123.0(4) . . ? C12_3 C13_3 C21_3 119.1(4) . . ? C13_3 C14_3 C15_3 122.8(4) . . ? C13_3 C14_3 H14_3 118.6 . . ? C15_3 C14_3 H14_3 118.6 . . ? C16_3 C15_3 C14_3 117.2(4) . . ? C16_3 C15_3 C21_2 120.2(4) . . ? C14_3 C15_3 C21_2 122.5(4) . . ? C15_3 C16_3 O16_3 120.8(4) . . ? C15_3 C16_3 C11_3 122.1(4) . . ? O16_3 C16_3 C11_3 117.0(4) . . ? C16_3 O16_3 C27_2 117.1(3) . . ? C13_3 C21_3 C15_4 108.3(3) . . ? C13_3 C21_3 C22_3 113.4(4) . . ? C15_4 C21_3 C22_3 114.7(4) . . ? C13_3 C21_3 H21_3 106.6 . . ? C15_4 C21_3 H21_3 106.6 . . ? C22_3 C21_3 H21_3 106.6 . . ? C23A_3 C22_3 C21_3 112.4(4) . . ? C23A_3 C22_3 H22A_3 109.1 . . ? C21_3 C22_3 H22A_3 109.1 . . ? C23A_3 C22_3 H22B_3 109.1 . . ? C21_3 C22_3 H22B_3 109.1 . . ? H22A_3 C22_3 H22B_3 107.9 . . ? C24A_3 C23A_3 C22_3 116.0(5) . . ? C24A_3 C23A_3 H23A_3 108.3 . . ? C22_3 C23A_3 H23A_3 108.3 . . ? C24A_3 C23A_3 H23B_3 108.3 . . ? C22_3 C23A_3 H23B_3 108.3 . . ? H23A_3 C23A_3 H23B_3 107.4 . . ? C23A_3 C24A_3 C25A_3 111.5(7) . . ? C23A_3 C24A_3 H24A_3 109.3 . . ? C25A_3 C24A_3 H24A_3 109.3 . . ? C23A_3 C24A_3 H24B_3 109.3 . . ? C25A_3 C24A_3 H24B_3 109.3 . . ? H24A_3 C24A_3 H24B_3 108.0 . . ? C24A_3 C25A_3 C26A_3 111.0(11) . . ? C24A_3 C25A_3 H25A_3 109.4 . . ? C26A_3 C25A_3 H25A_3 109.4 . . ? C24A_3 C25A_3 H25B_3 109.4 . . ? C26A_3 C25A_3 H25B_3 109.4 . . ? H25A_3 C25A_3 H25B_3 108.0 . . ? C25A_3 C26A_3 H26A_3 109.5 . . ? C25A_3 C26A_3 H26B_3 109.5 . . ? H26A_3 C26A_3 H26B_3 109.5 . . ? C25A_3 C26A_3 H26C_3 109.5 . . ? H26A_3 C26A_3 H26C_3 109.5 . . ? H26B_3 C26A_3 H26C_3 109.5 . . ? C25B_3 C24B_3 H24C_3 108.9 . . ? C25B_3 C24B_3 H24D_3 108.9 . . ? H24C_3 C24B_3 H24D_3 107.7 . . ? C24B_3 C25B_3 C26B_3 112.1(12) . . ? C24B_3 C25B_3 H25C_3 109.2 . . ? C26B_3 C25B_3 H25C_3 109.2 . . ? C24B_3 C25B_3 H25D_3 109.2 . . ? C26B_3 C25B_3 H25D_3 109.2 . . ? H25C_3 C25B_3 H25D_3 107.9 . . ? C25B_3 C26B_3 H26D_3 109.5 . . ? C25B_3 C26B_3 H26E_3 109.5 . . ? H26D_3 C26B_3 H26E_3 109.5 . . ? C25B_3 C26B_3 H26F_3 109.5 . . ? H26D_3 C26B_3 H26F_3 109.5 . . ? H26E_3 C26B_3 H26F_3 109.5 . . ? O16_4 C27_3 O12_3 114.1(4) . . ? O16_4 C27_3 H27A_3 108.7 . . ? O12_3 C27_3 H27A_3 108.7 . . ? O16_4 C27_3 H27B_3 108.7 . . ? O12_3 C27_3 H27B_3 108.7 . . ? H27A_3 C27_3 H27B_3 107.6 . . ? C36_3 N31_3 C32_3 116.5(5) . . ? N31_3 C32_3 C33_3 123.3(5) . . ? N31_3 C32_3 H32_3 118.4 . . ? C33_3 C32_3 H32_3 118.4 . . ? C34_3 C33_3 C32_3 119.7(5) . . ? C34_3 C33_3 H33_3 120.2 . . ? C32_3 C33_3 H33_3 120.2 . . ? C35_3 C34_3 C33_3 116.9(5) . . ? C35_3 C34_3 C11_3 120.9(4) . . ? C33_3 C34_3 C11_3 122.2(4) . . ? C34_3 C35_3 C36_3 120.2(5) . . ? C34_3 C35_3 H35_3 119.9 . . ? C36_3 C35_3 H35_3 119.9 . . ? N31_3 C36_3 C35_3 123.4(5) . . ? N31_3 C36_3 H36_3 118.3 . . ? C35_3 C36_3 H36_3 118.3 . . ? C16_4 C11_4 C12_4 118.4(4) . . ? C16_4 C11_4 C34_4 120.5(4) . . ? C12_4 C11_4 C34_4 121.0(4) . . ? C13_4 C12_4 O12_4 120.4(4) . . ? C13_4 C12_4 C11_4 122.3(4) . . ? O12_4 C12_4 C11_4 117.2(4) . . ? C12_4 O12_4 C27_4 117.1(3) . . ? C12_4 C13_4 C14_4 117.1(4) . . ? C12_4 C13_4 C21_4 119.7(4) . . ? C14_4 C13_4 C21_4 123.1(4) . . ? C15_4 C14_4 C13_4 123.0(4) . . ? C15_4 C14_4 H14_4 118.5 . . ? C13_4 C14_4 H14_4 118.5 . . ? C14_4 C15_4 C16_4 117.6(4) . . ? C14_4 C15_4 C21_3 122.4(4) . . ? C16_4 C15_4 C21_3 119.9(4) . . ? O16_4 C16_4 C11_4 117.5(4) . . ? O16_4 C16_4 C15_4 120.7(4) . . ? C11_4 C16_4 C15_4 121.6(4) . . ? C16_4 O16_4 C27_3 118.7(4) . . ? C13_4 C21_4 C15_1 107.7(3) . . ? C13_4 C21_4 C22_4 114.2(3) . . ? C15_1 C21_4 C22_4 111.8(4) . . ? C13_4 C21_4 H21_4 107.7 . . ? C15_1 C21_4 H21_4 107.7 . . ? C22_4 C21_4 H21_4 107.7 . . ? C23_4 C22_4 C21_4 112.9(4) . . ? C23_4 C22_4 H22A_4 109.0 . . ? C21_4 C22_4 H22A_4 109.0 . . ? C23_4 C22_4 H22B_4 109.0 . . ? C21_4 C22_4 H22B_4 109.0 . . ? H22A_4 C22_4 H22B_4 107.8 . . ? C22_4 C23_4 C24_4 113.2(4) . . ? C22_4 C23_4 H23A_4 108.9 . . ? C24_4 C23_4 H23A_4 108.9 . . ? C22_4 C23_4 H23B_4 108.9 . . ? C24_4 C23_4 H23B_4 108.9 . . ? H23A_4 C23_4 H23B_4 107.8 . . ? C25_4 C24_4 C23_4 115.2(4) . . ? C25_4 C24_4 H24A_4 108.5 . . ? C23_4 C24_4 H24A_4 108.5 . . ? C25_4 C24_4 H24B_4 108.5 . . ? C23_4 C24_4 H24B_4 108.5 . . ? H24A_4 C24_4 H24B_4 107.5 . . ? C24_4 C25_4 C26_4 112.5(5) . . ? C24_4 C25_4 H25A_4 109.1 . . ? C26_4 C25_4 H25A_4 109.1 . . ? C24_4 C25_4 H25B_4 109.1 . . ? C26_4 C25_4 H25B_4 109.1 . . ? H25A_4 C25_4 H25B_4 107.8 . . ? C25_4 C26_4 H26A_4 109.5 . . ? C25_4 C26_4 H26B_4 109.5 . . ? H26A_4 C26_4 H26B_4 109.5 . . ? C25_4 C26_4 H26C_4 109.5 . . ? H26A_4 C26_4 H26C_4 109.5 . . ? H26B_4 C26_4 H26C_4 109.5 . . ? O12_4 C27_4 O16_1 113.2(4) . . ? O12_4 C27_4 H27A_4 108.9 . . ? O16_1 C27_4 H27A_4 108.9 . . ? O12_4 C27_4 H27B_4 108.9 . . ? O16_1 C27_4 H27B_4 108.9 . . ? H27A_4 C27_4 H27B_4 107.8 . . ? C32_4 N31_4 C36_4 116.9(4) . . ? N31_4 C32_4 C33_4 123.7(5) . . ? N31_4 C32_4 H32_4 118.2 . . ? C33_4 C32_4 H32_4 118.2 . . ? C32_4 C33_4 C34_4 119.8(5) . . ? C32_4 C33_4 H33_4 120.1 . . ? C34_4 C33_4 H33_4 120.1 . . ? C33_4 C34_4 C35_4 116.8(4) . . ? C33_4 C34_4 C11_4 120.9(4) . . ? C35_4 C34_4 C11_4 122.3(4) . . ? C36_4 C35_4 C34_4 119.0(5) . . ? C36_4 C35_4 H35_4 120.5 . . ? C34_4 C35_4 H35_4 120.5 . . ? N31_4 C36_4 C35_4 123.8(5) . . ? N31_4 C36_4 H36_4 118.1 . . ? C35_4 C36_4 H36_4 118.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C46 C41 C42 F42 -179.0(4) . . . . ? I1 C41 C42 F42 3.1(6) . . . . ? C46 C41 C42 C43 2.0(7) . . . . ? I1 C41 C42 C43 -175.9(4) . . . . ? F42 C42 C43 F43 0.2(7) . . . . ? C41 C42 C43 F43 179.3(5) . . . . ? F42 C42 C43 C44 179.1(4) . . . . ? C41 C42 C43 C44 -1.9(8) . . . . ? F43 C43 C44 C45 179.4(4) . . . . ? C42 C43 C44 C45 0.6(7) . . . . ? F43 C43 C44 I2 1.7(6) . . . . ? C42 C43 C44 I2 -177.2(4) . . . . ? C43 C44 C45 F45 -179.6(4) . . . . ? I2 C44 C45 F45 -1.9(6) . . . . ? C43 C44 C45 C46 0.5(7) . . . . ? I2 C44 C45 C46 178.2(4) . . . . ? F45 C45 C46 F46 0.4(7) . . . . ? C44 C45 C46 F46 -179.7(4) . . . . ? F45 C45 C46 C41 179.8(4) . . . . ? C44 C45 C46 C41 -0.3(7) . . . . ? C42 C41 C46 F46 178.5(4) . . . . ? I1 C41 C46 F46 -3.6(6) . . . . ? C42 C41 C46 C45 -0.9(7) . . . . ? I1 C41 C46 C45 177.0(3) . . . . ? C56 C51 C52 F52 -179.6(5) . . . . ? I3 C51 C52 F52 0.8(8) . . . . ? C56 C51 C52 C53 0.9(8) . . . . ? I3 C51 C52 C53 -178.7(4) . . . . ? F52 C52 C53 F53 1.3(9) . . . . ? C51 C52 C53 F53 -179.2(5) . . . . ? F52 C52 C53 C54 178.4(5) . . . . ? C51 C52 C53 C54 -2.1(9) . . . . ? F53 C53 C54 C55 179.9(5) . . . . ? C52 C53 C54 C55 2.8(8) . . . . ? F53 C53 C54 I4 1.1(7) . . . . ? C52 C53 C54 I4 -175.9(4) . . . . ? C53 C54 C55 F55 178.2(5) . . . . ? I4 C54 C55 F55 -3.1(7) . . . . ? C53 C54 C55 C56 -2.7(8) . . . . ? I4 C54 C55 C56 176.1(4) . . . . ? F55 C55 C56 F56 -1.3(8) . . . . ? C54 C55 C56 F56 179.5(5) . . . . ? F55 C55 C56 C51 -179.1(5) . . . . ? C54 C55 C56 C51 1.7(8) . . . . ? C52 C51 C56 F56 -178.5(5) . . . . ? I3 C51 C56 F56 1.2(7) . . . . ? C52 C51 C56 C55 -0.7(8) . . . . ? I3 C51 C56 C55 179.0(4) . . . . ? C16_1 C11_1 C12_1 C13_1 -1.2(6) . . . . ? C34_1 C11_1 C12_1 C13_1 176.2(4) . . . . ? C16_1 C11_1 C12_1 O12_1 179.0(4) . . . . ? C34_1 C11_1 C12_1 O12_1 -3.6(6) . . . . ? C11_1 C12_1 O12_1 C27_1 -95.3(4) . . . . ? C13_1 C12_1 O12_1 C27_1 84.8(5) . . . . ? C11_1 C12_1 C13_1 C14_1 0.2(6) . . . . ? O12_1 C12_1 C13_1 C14_1 -179.9(4) . . . . ? C11_1 C12_1 C13_1 C21_1 176.9(4) . . . . ? O12_1 C12_1 C13_1 C21_1 -3.2(6) . . . . ? C12_1 C13_1 C14_1 C15_1 -0.1(6) . . . . ? C21_1 C13_1 C14_1 C15_1 -176.7(4) . . . . ? C13_1 C14_1 C15_1 C16_1 0.9(6) . . . . ? C13_1 C14_1 C15_1 C21_4 179.4(4) . . . . ? C12_1 C11_1 C16_1 O16_1 179.5(4) . . . . ? C34_1 C11_1 C16_1 O16_1 2.1(6) . . . . ? C12_1 C11_1 C16_1 C15_1 2.0(6) . . . . ? C34_1 C11_1 C16_1 C15_1 -175.4(4) . . . . ? C14_1 C15_1 C16_1 O16_1 -179.3(4) . . . . ? C21_4 C15_1 C16_1 O16_1 2.2(6) . . . . ? C14_1 C15_1 C16_1 C11_1 -1.9(6) . . . . ? C21_4 C15_1 C16_1 C11_1 179.6(4) . . . . ? C11_1 C16_1 O16_1 C27_4 102.8(4) . . . . ? C15_1 C16_1 O16_1 C27_4 -79.7(5) . . . . ? C12_1 C13_1 C21_1 C22_1 148.2(4) . . . . ? C14_1 C13_1 C21_1 C22_1 -35.3(6) . . . . ? C12_1 C13_1 C21_1 C15_2 -86.4(5) . . . . ? C14_1 C13_1 C21_1 C15_2 90.1(5) . . . . ? C13_1 C21_1 C22_1 C23A_1 -60.6(5) . . . . ? C15_2 C21_1 C22_1 C23A_1 176.6(4) . . . . ? C21_1 C22_1 C23A_1 C24A_1 177.9(5) . . . . ? C22_1 C23A_1 C24A_1 C25A_1 -167.7(6) . . . . ? C23A_1 C24A_1 C25A_1 C26A_1 -173.3(6) . . . . ? C12_1 O12_1 C27_1 O16_2 -95.0(4) . . . . ? C36_1 N31_1 C32_1 C33_1 -0.2(8) . . . . ? N31_1 C32_1 C33_1 C34_1 1.0(8) . . . . ? C32_1 C33_1 C34_1 C35_1 -1.6(7) . . . . ? C32_1 C33_1 C34_1 C11_1 179.7(4) . . . . ? C12_1 C11_1 C34_1 C33_1 107.2(5) . . . . ? C16_1 C11_1 C34_1 C33_1 -75.4(6) . . . . ? C12_1 C11_1 C34_1 C35_1 -71.5(6) . . . . ? C16_1 C11_1 C34_1 C35_1 105.8(5) . . . . ? C33_1 C34_1 C35_1 C36_1 1.5(7) . . . . ? C11_1 C34_1 C35_1 C36_1 -179.7(4) . . . . ? C32_1 N31_1 C36_1 C35_1 0.1(8) . . . . ? C34_1 C35_1 C36_1 N31_1 -0.8(8) . . . . ? C16_2 C11_2 C12_2 O12_2 -174.5(4) . . . . ? C34_2 C11_2 C12_2 O12_2 8.1(6) . . . . ? C16_2 C11_2 C12_2 C13_2 2.8(6) . . . . ? C34_2 C11_2 C12_2 C13_2 -174.6(4) . . . . ? C13_2 C12_2 O12_2 C27_2 86.0(5) . . . . ? C11_2 C12_2 O12_2 C27_2 -96.6(4) . . . . ? O12_2 C12_2 C13_2 C14_2 174.2(4) . . . . ? C11_2 C12_2 C13_2 C14_2 -3.1(6) . . . . ? O12_2 C12_2 C13_2 C21_2 -9.3(6) . . . . ? C11_2 C12_2 C13_2 C21_2 173.4(4) . . . . ? C12_2 C13_2 C14_2 C15_2 0.1(6) . . . . ? C21_2 C13_2 C14_2 C15_2 -176.4(4) . . . . ? C13_2 C14_2 C15_2 C16_2 3.1(6) . . . . ? C13_2 C14_2 C15_2 C21_1 -179.9(4) . . . . ? C22_1 C21_1 C15_2 C14_2 29.9(6) . . . . ? C13_1 C21_1 C15_2 C14_2 -96.2(4) . . . . ? C22_1 C21_1 C15_2 C16_2 -153.2(4) . . . . ? C13_1 C21_1 C15_2 C16_2 80.6(5) . . . . ? C12_2 C11_2 C16_2 O16_2 172.1(4) . . . . ? C34_2 C11_2 C16_2 O16_2 -10.6(6) . . . . ? C12_2 C11_2 C16_2 C15_2 0.5(6) . . . . ? C34_2 C11_2 C16_2 C15_2 177.9(4) . . . . ? C14_2 C15_2 C16_2 O16_2 -174.7(4) . . . . ? C21_1 C15_2 C16_2 O16_2 8.4(6) . . . . ? C14_2 C15_2 C16_2 C11_2 -3.4(6) . . . . ? C21_1 C15_2 C16_2 C11_2 179.7(4) . . . . ? C11_2 C16_2 O16_2 C27_1 109.1(4) . . . . ? C15_2 C16_2 O16_2 C27_1 -79.4(5) . . . . ? O12_1 C27_1 O16_2 C16_2 89.7(4) . . . . ? C14_2 C13_2 C21_2 C22_2 -31.5(6) . . . . ? C12_2 C13_2 C21_2 C22_2 152.1(4) . . . . ? C14_2 C13_2 C21_2 C15_3 94.4(5) . . . . ? C12_2 C13_2 C21_2 C15_3 -82.0(5) . . . . ? C15_3 C21_2 C22_2 C23A_2 63.7(5) . . . . ? C13_2 C21_2 C22_2 C23A_2 -174.4(4) . . . . ? C21_2 C22_2 C23A_2 C24A_2 162.1(6) . . . . ? C22_2 C23A_2 C24A_2 C25A_2 63.5(11) . . . . ? C23A_2 C24A_2 C25A_2 C26A_2 -179(3) . . . . ? C12_2 O12_2 C27_2 O16_3 -90.7(4) . . . . ? C36_2 N31_2 C32_2 C33_2 -1.0(7) . . . . ? N31_2 C32_2 C33_2 C34_2 1.1(8) . . . . ? C32_2 C33_2 C34_2 C35_2 -0.8(7) . . . . ? C32_2 C33_2 C34_2 C11_2 -178.6(4) . . . . ? C16_2 C11_2 C34_2 C33_2 -56.6(6) . . . . ? C12_2 C11_2 C34_2 C33_2 120.7(5) . . . . ? C16_2 C11_2 C34_2 C35_2 125.7(5) . . . . ? C12_2 C11_2 C34_2 C35_2 -57.0(6) . . . . ? C33_2 C34_2 C35_2 C36_2 0.5(6) . . . . ? C11_2 C34_2 C35_2 C36_2 178.4(4) . . . . ? C32_2 N31_2 C36_2 C35_2 0.7(7) . . . . ? C34_2 C35_2 C36_2 N31_2 -0.5(7) . . . . ? C16_3 C11_3 C12_3 O12_3 -177.6(4) . . . . ? C34_3 C11_3 C12_3 O12_3 2.0(6) . . . . ? C16_3 C11_3 C12_3 C13_3 -0.4(6) . . . . ? C34_3 C11_3 C12_3 C13_3 179.2(4) . . . . ? C11_3 C12_3 O12_3 C27_3 -99.4(5) . . . . ? C13_3 C12_3 O12_3 C27_3 83.3(5) . . . . ? O12_3 C12_3 C13_3 C14_3 178.2(4) . . . . ? C11_3 C12_3 C13_3 C14_3 1.0(6) . . . . ? O12_3 C12_3 C13_3 C21_3 -5.2(6) . . . . ? C11_3 C12_3 C13_3 C21_3 177.7(4) . . . . ? C12_3 C13_3 C14_3 C15_3 -1.8(6) . . . . ? C21_3 C13_3 C14_3 C15_3 -178.3(4) . . . . ? C13_3 C14_3 C15_3 C16_3 1.8(6) . . . . ? C13_3 C14_3 C15_3 C21_2 177.9(4) . . . . ? C22_2 C21_2 C15_3 C16_3 -152.0(4) . . . . ? C13_2 C21_2 C15_3 C16_3 82.9(5) . . . . ? C22_2 C21_2 C15_3 C14_3 32.1(5) . . . . ? C13_2 C21_2 C15_3 C14_3 -93.1(4) . . . . ? C14_3 C15_3 C16_3 O16_3 -176.7(3) . . . . ? C21_2 C15_3 C16_3 O16_3 7.1(6) . . . . ? C14_3 C15_3 C16_3 C11_3 -1.1(6) . . . . ? C21_2 C15_3 C16_3 C11_3 -177.3(4) . . . . ? C12_3 C11_3 C16_3 C15_3 0.5(6) . . . . ? C34_3 C11_3 C16_3 C15_3 -179.1(4) . . . . ? C12_3 C11_3 C16_3 O16_3 176.2(3) . . . . ? C34_3 C11_3 C16_3 O16_3 -3.4(6) . . . . ? C15_3 C16_3 O16_3 C27_2 -84.3(5) . . . . ? C11_3 C16_3 O16_3 C27_2 99.9(4) . . . . ? O12_2 C27_2 O16_3 C16_3 90.2(5) . . . . ? C14_3 C13_3 C21_3 C15_4 90.3(5) . . . . ? C12_3 C13_3 C21_3 C15_4 -86.2(5) . . . . ? C14_3 C13_3 C21_3 C22_3 -38.2(5) . . . . ? C12_3 C13_3 C21_3 C22_3 145.3(4) . . . . ? C13_3 C21_3 C22_3 C23A_3 -166.7(4) . . . . ? C15_4 C21_3 C22_3 C23A_3 68.1(5) . . . . ? C21_3 C22_3 C23A_3 C24A_3 153.5(6) . . . . ? C22_3 C23A_3 C24A_3 C25A_3 64.2(9) . . . . ? C23A_3 C24A_3 C25A_3 C26A_3 174.6(11) . . . . ? C12_3 O12_3 C27_3 O16_4 -91.7(5) . . . . ? C36_3 N31_3 C32_3 C33_3 -0.9(10) . . . . ? N31_3 C32_3 C33_3 C34_3 0.8(10) . . . . ? C32_3 C33_3 C34_3 C35_3 0.0(9) . . . . ? C32_3 C33_3 C34_3 C11_3 -179.1(5) . . . . ? C12_3 C11_3 C34_3 C35_3 -77.1(7) . . . . ? C16_3 C11_3 C34_3 C35_3 102.5(7) . . . . ? C12_3 C11_3 C34_3 C33_3 101.9(6) . . . . ? C16_3 C11_3 C34_3 C33_3 -78.6(6) . . . . ? C33_3 C34_3 C35_3 C36_3 -0.6(11) . . . . ? C11_3 C34_3 C35_3 C36_3 178.4(7) . . . . ? C32_3 N31_3 C36_3 C35_3 0.2(11) . . . . ? C34_3 C35_3 C36_3 N31_3 0.5(13) . . . . ? C16_4 C11_4 C12_4 C13_4 1.5(6) . . . . ? C34_4 C11_4 C12_4 C13_4 -176.2(4) . . . . ? C16_4 C11_4 C12_4 O12_4 -175.9(4) . . . . ? C34_4 C11_4 C12_4 O12_4 6.4(6) . . . . ? C13_4 C12_4 O12_4 C27_4 84.1(5) . . . . ? C11_4 C12_4 O12_4 C27_4 -98.5(5) . . . . ? O12_4 C12_4 C13_4 C14_4 176.1(4) . . . . ? C11_4 C12_4 C13_4 C14_4 -1.2(6) . . . . ? O12_4 C12_4 C13_4 C21_4 -8.0(6) . . . . ? C11_4 C12_4 C13_4 C21_4 174.7(4) . . . . ? C12_4 C13_4 C14_4 C15_4 -0.7(6) . . . . ? C21_4 C13_4 C14_4 C15_4 -176.4(4) . . . . ? C13_4 C14_4 C15_4 C16_4 2.1(6) . . . . ? C13_4 C14_4 C15_4 C21_3 177.7(4) . . . . ? C13_3 C21_3 C15_4 C14_4 -92.7(5) . . . . ? C22_3 C21_3 C15_4 C14_4 35.1(6) . . . . ? C13_3 C21_3 C15_4 C16_4 82.8(5) . . . . ? C22_3 C21_3 C15_4 C16_4 -149.4(4) . . . . ? C12_4 C11_4 C16_4 O16_4 174.9(4) . . . . ? C34_4 C11_4 C16_4 O16_4 -7.4(6) . . . . ? C12_4 C11_4 C16_4 C15_4 0.0(6) . . . . ? C34_4 C11_4 C16_4 C15_4 177.7(4) . . . . ? C14_4 C15_4 C16_4 O16_4 -176.4(4) . . . . ? C21_3 C15_4 C16_4 O16_4 7.8(6) . . . . ? C14_4 C15_4 C16_4 C11_4 -1.7(6) . . . . ? C21_3 C15_4 C16_4 C11_4 -177.4(4) . . . . ? C11_4 C16_4 O16_4 C27_3 104.0(5) . . . . ? C15_4 C16_4 O16_4 C27_3 -81.1(5) . . . . ? O12_3 C27_3 O16_4 C16_4 89.3(5) . . . . ? C12_4 C13_4 C21_4 C15_1 -82.9(5) . . . . ? C14_4 C13_4 C21_4 C15_1 92.7(5) . . . . ? C12_4 C13_4 C21_4 C22_4 152.4(4) . . . . ? C14_4 C13_4 C21_4 C22_4 -32.0(6) . . . . ? C14_1 C15_1 C21_4 C13_4 -91.0(5) . . . . ? C16_1 C15_1 C21_4 C13_4 87.4(5) . . . . ? C14_1 C15_1 C21_4 C22_4 35.2(6) . . . . ? C16_1 C15_1 C21_4 C22_4 -146.4(4) . . . . ? C13_4 C21_4 C22_4 C23_4 -63.9(5) . . . . ? C15_1 C21_4 C22_4 C23_4 173.6(4) . . . . ? C21_4 C22_4 C23_4 C24_4 171.4(4) . . . . ? C22_4 C23_4 C24_4 C25_4 65.8(6) . . . . ? C23_4 C24_4 C25_4 C26_4 173.6(5) . . . . ? C12_4 O12_4 C27_4 O16_1 -92.2(5) . . . . ? C16_1 O16_1 C27_4 O12_4 91.5(4) . . . . ? C36_4 N31_4 C32_4 C33_4 2.0(8) . . . . ? N31_4 C32_4 C33_4 C34_4 -0.6(8) . . . . ? C32_4 C33_4 C34_4 C35_4 -1.4(7) . . . . ? C32_4 C33_4 C34_4 C11_4 178.2(4) . . . . ? C16_4 C11_4 C34_4 C33_4 -67.7(6) . . . . ? C12_4 C11_4 C34_4 C33_4 110.0(5) . . . . ? C16_4 C11_4 C34_4 C35_4 111.9(5) . . . . ? C12_4 C11_4 C34_4 C35_4 -70.4(6) . . . . ? C33_4 C34_4 C35_4 C36_4 2.0(7) . . . . ? C11_4 C34_4 C35_4 C36_4 -177.6(4) . . . . ? C32_4 N31_4 C36_4 C35_4 -1.3(7) . . . . ? C34_4 C35_4 C36_4 N31_4 -0.7(7) . . . . ? _diffrn_measured_fraction_theta_max 0.907 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.524 _refine_diff_density_min -1.537 _refine_diff_density_rms 0.162 #END data_B2 _database_code_depnum_ccdc_archive 'CCDC 886092' #TrackingRef '- A1 B2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C159 H160.50 F16 I4 N9.50 O16' _chemical_formula_weight 3272.07 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.758(3) _cell_length_b 19.828(3) _cell_length_c 22.558(3) _cell_angle_alpha 100.106(10) _cell_angle_beta 98.682(10) _cell_angle_gamma 110.342(9) _cell_volume 7538.1(19) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3330 _exptl_absorpt_coefficient_mu 0.912 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6843 _exptl_absorpt_correction_T_max 0.8041 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32541 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1890 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 26.31 _reflns_number_total 32542 _reflns_number_gt 14996 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 32542 _refine_ls_number_parameters 941 _refine_ls_number_restraints 1037 _refine_ls_R_factor_all 0.3358 _refine_ls_R_factor_gt 0.2076 _refine_ls_wR_factor_ref 0.4760 _refine_ls_wR_factor_gt 0.4356 _refine_ls_goodness_of_fit_ref 2.216 _refine_ls_restrained_S_all 2.219 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.3181(4) 0.7734(4) 0.3333(3) 0.051(3) Uiso 1 1 d D . . C1 C 0.3079(4) 0.8256(3) 0.3746(3) 0.044(2) Uiso 1 1 d GDU . . C2 C 0.3559(4) 0.8991(3) 0.3810(3) 0.045(2) Uiso 1 1 d GDU . . C3 C 0.3459(5) 0.9556(3) 0.4207(4) 0.056(3) Uiso 1 1 d GU . . H3 H 0.3787 1.0059 0.4251 0.067 Uiso 1 1 calc R . . C4 C 0.2881(5) 0.9385(4) 0.4538(4) 0.063(3) Uiso 1 1 d GDU A . C5 C 0.2401(5) 0.8649(4) 0.4474(4) 0.063(3) Uiso 1 1 d GU . . H5 H 0.2006 0.8533 0.4700 0.076 Uiso 1 1 calc R . . C6 C 0.2500(4) 0.8085(3) 0.4077(3) 0.051(2) Uiso 1 1 d GDU . . C7 C 0.2849(3) 1.0048(3) 0.4994(3) 0.100(7) Uiso 1 1 d D . . C8A C 0.2749(9) 1.0585(6) 0.4597(7) 0.074(7) Uiso 0.50 1 d PD A 1 H8A1 H 0.2728 1.1023 0.4861 0.111 Uiso 0.50 1 calc PR A 1 H8A2 H 0.2263 1.0334 0.4277 0.111 Uiso 0.50 1 calc PR A 1 H8A3 H 0.3192 1.0739 0.4401 0.111 Uiso 0.50 1 calc PR A 1 C9A C 0.2136(6) 0.9726(11) 0.5264(7) 0.088(7) Uiso 0.50 1 d PD A 1 H9A1 H 0.2083 1.0126 0.5555 0.132 Uiso 0.50 1 calc PR A 1 H9A2 H 0.2206 0.9358 0.5482 0.132 Uiso 0.50 1 calc PR A 1 H9A3 H 0.1665 0.9487 0.4928 0.132 Uiso 0.50 1 calc PR A 1 C10A C 0.3630(7) 1.0383(12) 0.5478(7) 0.103(8) Uiso 0.50 1 d PD A 1 H10A H 0.3646 1.0818 0.5773 0.155 Uiso 0.50 1 calc PR A 1 H10B H 0.4062 1.0532 0.5270 0.155 Uiso 0.50 1 calc PR A 1 H10C H 0.3679 1.0012 0.5699 0.155 Uiso 0.50 1 calc PR A 1 C8B C 0.2983(10) 1.0755(5) 0.4763(8) 0.074(7) Uiso 0.50 1 d PD A 2 H8B1 H 0.2960 1.1143 0.5086 0.111 Uiso 0.50 1 calc PR A 2 H8B2 H 0.2577 1.0650 0.4392 0.111 Uiso 0.50 1 calc PR A 2 H8B3 H 0.3497 1.0925 0.4663 0.111 Uiso 0.50 1 calc PR A 2 C9B C 0.2073(6) 0.9886(11) 0.5199(8) 0.088(7) Uiso 0.50 1 d PD A 2 H9B1 H 0.2093 1.0335 0.5477 0.132 Uiso 0.50 1 calc PR A 2 H9B2 H 0.1989 0.9488 0.5415 0.132 Uiso 0.50 1 calc PR A 2 H9B3 H 0.1643 0.9733 0.4834 0.132 Uiso 0.50 1 calc PR A 2 C10B C 0.3463(9) 1.0325(12) 0.5612(5) 0.103(8) Uiso 0.50 1 d PD A 2 H10D H 0.3412 1.0750 0.5871 0.155 Uiso 0.50 1 calc PR A 2 H10E H 0.3988 1.0476 0.5531 0.155 Uiso 0.50 1 calc PR A 2 H10F H 0.3379 0.9925 0.5827 0.155 Uiso 0.50 1 calc PR A 2 C11 C 0.4162(5) 0.9201(6) 0.3417(3) 0.031(2) Uiso 1 1 d DU . . H11A H 0.4398 0.8825 0.3361 0.037 Uiso 1 1 calc R . . H11B H 0.4583 0.9687 0.3633 0.037 Uiso 1 1 calc R . . C12 C 0.3713(7) 0.7446(7) 0.3610(5) 0.125(6) Uiso 1 1 d DU . . H12A H 0.3499 0.7156 0.3902 0.150 Uiso 1 1 calc R . . H12B H 0.4226 0.7845 0.3825 0.150 Uiso 1 1 calc R . . C13 C 0.3769(9) 0.6945(6) 0.3023(6) 0.144(6) Uiso 1 1 d DU . . H13A H 0.3284 0.6763 0.2695 0.173 Uiso 1 1 calc R . . H13B H 0.4219 0.7211 0.2859 0.173 Uiso 1 1 calc R . . O2 O 0.3876(4) 0.6352(3) 0.3253(2) 0.193(5) Uiso 1 1 d DU . . I1 I 0.68934(7) 0.57110(7) 0.39497(6) 0.0943(4) Uani 1 1 d D . . F1 F 0.3915(4) 0.5052(4) 0.2689(2) 0.292(10) Uiso 1 1 d DU . . F2 F 0.5241(4) 0.4751(3) 0.2986(2) 0.267(9) Uiso 1 1 d DU . . F3 F 0.6488(4) 0.7140(3) 0.4448(2) 0.174(6) Uiso 1 1 d DU . . F4 F 0.5141(4) 0.7415(3) 0.4133(2) 0.265(9) Uiso 1 1 d DU . . C14 C 0.4540(2) 0.6232(2) 0.34140(15) 0.221(5) Uiso 1 1 d GDU . . C15 C 0.4566(2) 0.5563(2) 0.31262(15) 0.236(6) Uiso 1 1 d GDU . . C16 C 0.5235(2) 0.5419(2) 0.32799(16) 0.228(6) Uiso 1 1 d GDU . . C17 C 0.5879(2) 0.5943(2) 0.37214(15) 0.209(6) Uiso 1 1 d GDU . . C18 C 0.5854(2) 0.6612(2) 0.40091(14) 0.214(6) Uiso 1 1 d GDU . . C19 C 0.5184(2) 0.6756(2) 0.38554(15) 0.218(6) Uiso 1 1 d GDU . . O3 O 0.3933(3) 0.8166(3) 0.2236(4) 0.041(2) Uiso 1 1 d D . . C21 C 0.3610(3) 0.8689(2) 0.2251(2) 0.026(2) Uiso 1 1 d GDU . . C22 C 0.3187(3) 0.8711(3) 0.1697(2) 0.0247(19) Uiso 1 1 d GDU . . C23 C 0.2933(4) 0.9288(3) 0.1676(2) 0.020(2) Uiso 1 1 d GU . . H23 H 0.2644 0.9303 0.1297 0.024 Uiso 1 1 calc R . . C24 C 0.3102(4) 0.9844(3) 0.2207(3) 0.026(2) Uiso 1 1 d GDU B . C25 C 0.3524(4) 0.9822(3) 0.2761(2) 0.021(2) Uiso 1 1 d GU . . H25 H 0.3640 1.0202 0.3124 0.025 Uiso 1 1 calc R . . C26 C 0.3778(4) 0.9245(3) 0.2782(2) 0.026(2) Uiso 1 1 d GDU . . C27 C 0.2928(3) 1.0547(3) 0.2177(3) 0.040(4) Uiso 1 1 d D . . C28A C 0.2444(8) 1.0458(10) 0.1537(5) 0.057(6) Uiso 0.50 1 d PD B 1 H28A H 0.2344 1.0909 0.1526 0.086 Uiso 0.50 1 calc PR B 1 H28B H 0.1945 1.0034 0.1453 0.086 Uiso 0.50 1 calc PR B 1 H28C H 0.2731 1.0373 0.1222 0.086 Uiso 0.50 1 calc PR B 1 C29A C 0.3721(7) 1.1210(7) 0.2306(8) 0.056(6) Uiso 0.50 1 d PD B 1 H29A H 0.3628 1.1664 0.2290 0.084 Uiso 0.50 1 calc PR B 1 H29B H 0.4006 1.1116 0.1992 0.084 Uiso 0.50 1 calc PR B 1 H29C H 0.4029 1.1269 0.2717 0.084 Uiso 0.50 1 calc PR B 1 C30A C 0.2492(7) 1.0699(10) 0.2680(5) 0.031(4) Uiso 0.50 1 d PD B 1 H30A H 0.2387 1.1146 0.2659 0.046 Uiso 0.50 1 calc PR B 1 H30B H 0.2815 1.0773 0.3088 0.046 Uiso 0.50 1 calc PR B 1 H30C H 0.1997 1.0275 0.2611 0.046 Uiso 0.50 1 calc PR B 1 C28B C 0.2196(6) 1.0362(10) 0.1666(6) 0.057(6) Uiso 0.50 1 d PD B 2 H28D H 0.2096 1.0814 0.1655 0.086 Uiso 0.50 1 calc PR B 2 H28E H 0.1745 0.9992 0.1752 0.086 Uiso 0.50 1 calc PR B 2 H28F H 0.2281 1.0163 0.1265 0.086 Uiso 0.50 1 calc PR B 2 C29B C 0.3621(8) 1.1144(7) 0.2052(7) 0.056(6) Uiso 0.50 1 d PD B 2 H29D H 0.3500 1.1584 0.2035 0.084 Uiso 0.50 1 calc PR B 2 H29E H 0.3724 1.0955 0.1656 0.084 Uiso 0.50 1 calc PR B 2 H29F H 0.4083 1.1277 0.2385 0.084 Uiso 0.50 1 calc PR B 2 C30B C 0.2774(8) 1.0867(9) 0.2797(5) 0.031(4) Uiso 0.50 1 d PD B 2 H30D H 0.2670 1.1314 0.2774 0.046 Uiso 0.50 1 calc PR B 2 H30E H 0.3233 1.0993 0.3131 0.046 Uiso 0.50 1 calc PR B 2 H30F H 0.2320 1.0497 0.2881 0.046 Uiso 0.50 1 calc PR B 2 C31 C 0.2889(4) 0.8061(4) 0.1118(4) 0.030(2) Uiso 1 1 d DU . . H31A H 0.2924 0.8258 0.0745 0.036 Uiso 1 1 calc R . . H31B H 0.3224 0.7771 0.1138 0.036 Uiso 1 1 calc R . . C32 C 0.4704(4) 0.8419(5) 0.2135(6) 0.051(4) Uiso 1 1 d DU . . H32A H 0.5060 0.8830 0.2488 0.062 Uiso 1 1 calc R . . H32B H 0.4706 0.8607 0.1756 0.062 Uiso 1 1 calc R . . C33 C 0.4991(5) 0.7774(6) 0.2062(8) 0.116(5) Uiso 1 1 d DU . . H33A H 0.5106 0.7644 0.2460 0.139 Uiso 1 1 calc R . . H33B H 0.4613 0.7328 0.1749 0.139 Uiso 1 1 calc R . . O4 O 0.5701(2) 0.8124(3) 0.1854(3) 0.136(4) Uiso 1 1 d DU . . I2 I 0.72797(10) 0.59097(9) 0.11347(7) 0.1247(6) Uani 1 1 d D . . F5 F 0.6238(3) 0.8059(3) 0.0797(3) 0.218(7) Uiso 1 1 d DU . . F6 F 0.6931(2) 0.7086(4) 0.0482(3) 0.216(7) Uiso 1 1 d DU . . F7 F 0.6545(3) 0.6239(3) 0.2289(3) 0.167(6) Uiso 1 1 d DU . . F8 F 0.5859(2) 0.7203(4) 0.2601(3) 0.165(5) Uiso 1 1 d DU . . C34 C 0.60413(16) 0.7642(2) 0.1701(2) 0.147(5) Uiso 1 1 d GDU . . C35 C 0.63148(17) 0.7611(2) 0.1162(2) 0.172(5) Uiso 1 1 d GDU . . C36 C 0.66677(16) 0.7116(2) 0.10010(19) 0.170(6) Uiso 1 1 d GDU . . C37 C 0.67472(15) 0.6652(2) 0.1380(2) 0.144(6) Uiso 1 1 d GDU . . C38 C 0.64738(16) 0.6683(2) 0.1919(2) 0.150(5) Uiso 1 1 d GDU . . C39 C 0.61208(16) 0.7178(2) 0.20800(19) 0.149(5) Uiso 1 1 d GDU . . O5 O 0.2404(3) 0.6798(4) 0.1665(3) 0.042(2) Uiso 1 1 d D . . C41 C 0.1836(3) 0.6947(3) 0.1330(3) 0.038(2) Uiso 1 1 d GDU . . C42 C 0.1055(3) 0.6552(3) 0.1313(3) 0.041(2) Uiso 1 1 d GDU . . C43 C 0.0480(3) 0.6760(4) 0.1030(3) 0.040(2) Uiso 1 1 d GU . . H43 H -0.0053 0.6490 0.1019 0.048 Uiso 1 1 calc R . . C44 C 0.0685(3) 0.7362(4) 0.0765(3) 0.040(2) Uiso 1 1 d GDU C . C45 C 0.1465(4) 0.7757(4) 0.0783(4) 0.035(2) Uiso 1 1 d GU . . H45 H 0.1605 0.8169 0.0602 0.043 Uiso 1 1 calc R . . C46 C 0.2040(3) 0.7550(3) 0.1065(3) 0.033(2) Uiso 1 1 d GDU . . C47 C 0.0032(4) 0.7552(3) 0.0424(3) 0.078(6) Uiso 1 1 d D . . C48A C -0.0744(5) 0.7155(8) 0.0588(7) 0.024(4) Uiso 0.50 1 d PD C 1 H48A H -0.1153 0.7282 0.0368 0.036 Uiso 0.50 1 calc PR C 1 H48B H -0.0689 0.7311 0.1035 0.036 Uiso 0.50 1 calc PR C 1 H48C H -0.0887 0.6617 0.0466 0.036 Uiso 0.50 1 calc PR C 1 C49A C 0.0247(11) 0.8400(5) 0.0631(9) 0.075(8) Uiso 0.50 1 d PD C 1 H49A H -0.0166 0.8526 0.0417 0.113 Uiso 0.50 1 calc PR C 1 H49B H 0.0742 0.8664 0.0528 0.113 Uiso 0.50 1 calc PR C 1 H49C H 0.0302 0.8545 0.1079 0.113 Uiso 0.50 1 calc PR C 1 C50A C -0.0056(11) 0.7347(10) -0.0274(4) 0.048(5) Uiso 0.50 1 d PD C 1 H50A H -0.0472 0.7477 -0.0479 0.072 Uiso 0.50 1 calc PR C 1 H50B H -0.0191 0.6812 -0.0416 0.072 Uiso 0.50 1 calc PR C 1 H50C H 0.0437 0.7620 -0.0376 0.072 Uiso 0.50 1 calc PR C 1 C48B C -0.0634(5) 0.7443(9) 0.0759(6) 0.024(4) Uiso 0.50 1 d PD C 2 H48D H -0.1038 0.7571 0.0534 0.036 Uiso 0.50 1 calc PR C 2 H48E H -0.0432 0.7763 0.1180 0.036 Uiso 0.50 1 calc PR C 2 H48F H -0.0859 0.6923 0.0778 0.036 Uiso 0.50 1 calc PR C 2 C49B C 0.0347(12) 0.8347(5) 0.0347(8) 0.075(8) Uiso 0.50 1 d PD C 2 H49D H -0.0081 0.8451 0.0128 0.113 Uiso 0.50 1 calc PR C 2 H49E H 0.0750 0.8404 0.0108 0.113 Uiso 0.50 1 calc PR C 2 H49F H 0.0573 0.8695 0.0755 0.113 Uiso 0.50 1 calc PR C 2 C50B C -0.0295(11) 0.7006(9) -0.0229(4) 0.048(5) Uiso 0.50 1 d PD C 2 H50D H -0.0713 0.7111 -0.0461 0.072 Uiso 0.50 1 calc PR C 2 H50E H -0.0504 0.6495 -0.0185 0.072 Uiso 0.50 1 calc PR C 2 H50F H 0.0125 0.7068 -0.0451 0.072 Uiso 0.50 1 calc PR C 2 C51 C 0.0898(6) 0.5979(5) 0.1706(3) 0.041(2) Uiso 1 1 d DU E . H51A H 0.1350 0.5830 0.1774 0.049 Uiso 1 1 calc R . . H51B H 0.0434 0.5531 0.1476 0.049 Uiso 1 1 calc R . . C52 C 0.2825(7) 0.6504(5) 0.1304(6) 0.088(5) Uiso 1 1 d DU . . H52A H 0.3389 0.6818 0.1436 0.106 Uiso 1 1 calc R . . H52B H 0.2641 0.6475 0.0861 0.106 Uiso 1 1 calc R . . C53 C 0.2671(7) 0.5716(5) 0.1407(6) 0.115(5) Uiso 1 1 d DU . . H53A H 0.2894 0.5730 0.1838 0.138 Uiso 1 1 calc R . . H53B H 0.2108 0.5393 0.1289 0.138 Uiso 1 1 calc R . . O6 O 0.3094(4) 0.5506(4) 0.09825(15) 0.155(5) Uiso 1 1 d DU . . I3 I 0.41682(7) 0.28781(6) 0.09751(6) 0.0854(4) Uani 1 1 d D . . F9 F 0.2038(3) 0.4091(4) 0.06925(15) 0.130(4) Uiso 1 1 d DU . . F10 F 0.2497(4) 0.2964(4) 0.06867(15) 0.113(4) Uiso 1 1 d DU . . F12 F 0.4632(5) 0.5756(4) 0.12750(16) 0.223(7) Uiso 1 1 d DU . . F11 F 0.5102(4) 0.4628(5) 0.12731(15) 0.215(7) Uiso 1 1 d DU . . C54 C 0.3330(3) 0.4946(2) 0.09839(10) 0.145(5) Uiso 1 1 d GDU . . C55 C 0.2779(2) 0.4223(2) 0.08321(10) 0.123(5) Uiso 1 1 d GDU . . C56 C 0.3020(3) 0.3634(2) 0.08303(10) 0.099(5) Uiso 1 1 d GDU . . C57 C 0.3812(3) 0.3769(3) 0.09803(10) 0.102(5) Uiso 1 1 d GDU . . C58 C 0.4363(2) 0.4492(3) 0.11321(10) 0.144(5) Uiso 1 1 d GDU . . C59 C 0.4122(2) 0.5081(2) 0.11339(10) 0.162(6) Uiso 1 1 d GDU . . O7 O 0.1935(2) 0.6242(2) 0.2864(4) 0.063(3) Uiso 1 1 d D . . C61 C 0.1352(2) 0.6506(3) 0.2869(3) 0.038(2) Uiso 1 1 d GDU E . C62 C 0.1292(3) 0.6909(4) 0.3416(2) 0.042(2) Uiso 1 1 d GDU . . C63 C 0.0640(4) 0.7087(4) 0.3433(3) 0.044(2) Uiso 1 1 d GU E . H63 H 0.0599 0.7362 0.3807 0.053 Uiso 1 1 calc R . . C64 C 0.0048(3) 0.6864(4) 0.2902(3) 0.039(2) Uiso 1 1 d GDU . . C65 C 0.0108(3) 0.6462(4) 0.2355(3) 0.029(2) Uiso 1 1 d GU E . H65 H -0.0296 0.6309 0.1992 0.035 Uiso 1 1 calc R . . C66 C 0.0760(3) 0.6283(4) 0.2338(2) 0.033(2) Uiso 1 1 d GDU . . C67 C -0.0734(4) 0.6952(3) 0.2922(3) 0.047(4) Uiso 1 1 d D D . C68A C -0.0690(10) 0.7497(8) 0.3511(6) 0.097(7) Uiso 0.50 1 d PD D 1 H68A H -0.1200 0.7531 0.3501 0.146 Uiso 0.50 1 calc PR D 1 H68B H -0.0297 0.7987 0.3538 0.146 Uiso 0.50 1 calc PR D 1 H68C H -0.0543 0.7321 0.3873 0.146 Uiso 0.50 1 calc PR D 1 C69A C -0.1002(10) 0.7220(8) 0.2358(6) 0.075(6) Uiso 0.50 1 d PD D 1 H69A H -0.1496 0.7279 0.2380 0.113 Uiso 0.50 1 calc PR D 1 H69B H -0.1077 0.6854 0.1977 0.113 Uiso 0.50 1 calc PR D 1 H69C H -0.0604 0.7698 0.2360 0.113 Uiso 0.50 1 calc PR D 1 C70A C -0.1376(8) 0.6197(7) 0.2889(8) 0.053(5) Uiso 0.50 1 d PD D 1 H70A H -0.1869 0.6259 0.2907 0.080 Uiso 0.50 1 calc PR D 1 H70B H -0.1223 0.6005 0.3239 0.080 Uiso 0.50 1 calc PR D 1 H70C H -0.1444 0.5845 0.2500 0.080 Uiso 0.50 1 calc PR D 1 C68B C -0.0762(10) 0.7336(9) 0.3568(5) 0.097(7) Uiso 0.50 1 d PD D 2 H68D H -0.1271 0.7377 0.3551 0.146 Uiso 0.50 1 calc PR D 2 H68E H -0.0347 0.7833 0.3704 0.146 Uiso 0.50 1 calc PR D 2 H68F H -0.0688 0.7042 0.3862 0.146 Uiso 0.50 1 calc PR D 2 C69B C -0.0910(10) 0.7411(7) 0.2479(7) 0.075(6) Uiso 0.50 1 d PD D 2 H69D H -0.1406 0.7460 0.2508 0.113 Uiso 0.50 1 calc PR D 2 H69E H -0.0945 0.7162 0.2054 0.113 Uiso 0.50 1 calc PR D 2 H69F H -0.0489 0.7905 0.2592 0.113 Uiso 0.50 1 calc PR D 2 C70B C -0.1425(8) 0.6194(7) 0.2736(8) 0.053(5) Uiso 0.50 1 d PD D 2 H70D H -0.1911 0.6269 0.2758 0.080 Uiso 0.50 1 calc PR D 2 H70E H -0.1343 0.5892 0.3019 0.080 Uiso 0.50 1 calc PR D 2 H70F H -0.1460 0.5939 0.2312 0.080 Uiso 0.50 1 calc PR D 2 C71 C 0.1974(5) 0.7269(4) 0.3987(5) 0.049(3) Uiso 1 1 d DU E . H71A H 0.1757 0.7224 0.4358 0.059 Uiso 1 1 calc R . . H71B H 0.2307 0.6977 0.3972 0.059 Uiso 1 1 calc R . . C72A C 0.1613(7) 0.5449(5) 0.2627(11) 0.091(4) Uiso 0.3416(1) 1 d PDU E -1 H72A H 0.1412 0.5315 0.2173 0.109 Uiso 0.3416(1) 1 calc PR E -1 H72B H 0.1180 0.5214 0.2819 0.109 Uiso 0.3416(1) 1 calc PR E -1 C73A C 0.2290(7) 0.5194(6) 0.2794(7) 0.098(4) Uiso 0.3416(1) 1 d PDU E -1 H73A H 0.2375 0.4915 0.2421 0.118 Uiso 0.3416(1) 1 calc PR E -1 H73B H 0.2781 0.5622 0.3008 0.118 Uiso 0.3416(1) 1 calc PR E -1 O8A O 0.2022(3) 0.4721(3) 0.3202(3) 0.107(3) Uiso 0.3416(1) 1 d PDU E -1 I4A I 0.4084(2) 0.2907(2) 0.36756(19) 0.1254(18) Uani 0.3416(1) 1 d PDU E -1 F13A F 0.2051(3) 0.4159(3) 0.4220(4) 0.085(7) Uiso 0.3416(1) 1 d PDU E -1 F14A F 0.2956(4) 0.3363(3) 0.4429(3) 0.144(11) Uiso 0.3416(1) 1 d PDU E -1 F15A F 0.3813(3) 0.3688(3) 0.2592(4) 0.145(8) Uiso 0.3416(1) 1 d PDU E -1 F16A F 0.2907(4) 0.4481(3) 0.2390(4) 0.124(8) Uiso 0.3416(1) 1 d PDU E -1 C74A C 0.2473(2) 0.43261(19) 0.3302(2) 0.111(3) Uiso 0.3416(1) 1 d PGDU E -1 C75A C 0.2486(2) 0.4041(2) 0.3822(2) 0.112(3) Uiso 0.3416(1) 1 d PGDU E -1 C76A C 0.2945(2) 0.3636(2) 0.3928(2) 0.118(3) Uiso 0.3416(1) 1 d PGDU E -1 C77A C 0.3393(2) 0.35166(19) 0.3514(3) 0.123(4) Uiso 0.3416(1) 1 d PGDU E -1 C78A C 0.3381(2) 0.3802(2) 0.2994(3) 0.127(4) Uiso 0.3416(1) 1 d PGDU E -1 C79A C 0.2921(2) 0.4207(2) 0.2888(2) 0.116(3) Uiso 0.3416(1) 1 d PGDU E -1 C72B C 0.1508(9) 0.5563(4) 0.3016(9) 0.089(4) Uiso 0.1052(2) 1 d PDU E -2 H72C H 0.0942 0.5436 0.2871 0.106 Uiso 0.1052(2) 1 calc PR E -2 H72D H 0.1624 0.5641 0.3471 0.106 Uiso 0.1052(2) 1 calc PR E -2 C73B C 0.17094(16) 0.49095(18) 0.27275(13) 0.096(3) Uiso 0.1052(2) 1 d PDU E -2 H73I H 0.1315 0.4603 0.2342 0.116 Uiso 0.1052(2) 1 calc PR E -2 H73J H 0.2229 0.5093 0.2628 0.116 Uiso 0.1052(2) 1 calc PR E -2 O8B O 0.17107(16) 0.44798(18) 0.31808(13) 0.104(3) Uiso 0.1052(2) 1 d PRDU E -2 I4B I 0.49409(16) 0.51612(18) 0.49144(13) 0.122(6) Uani 0.1052(2) 1 d PRDU E -2 F13B F 0.24029(16) 0.34563(18) 0.30837(13) 0.121(9) Uiso 0.1052(2) 1 d PRDU E -2 F14B F 0.38009(16) 0.37496(18) 0.38334(13) 0.127(6) Uiso 0.1052(2) 1 d PRDU E -2 F15B F 0.38717(16) 0.61026(18) 0.48082(13) 0.088(8) Uiso 0.1052(2) 1 d PRDU E -2 F16B F 0.24745(16) 0.58087(18) 0.40588(13) 0.097(8) Uiso 0.1052(2) 1 d PRDU E -2 C74B C 0.2420(2) 0.4627(2) 0.35605(17) 0.109(3) Uiso 0.1052(2) 1 d PGDU E -2 C75B C 0.2761(2) 0.4106(2) 0.35061(17) 0.114(3) Uiso 0.1052(2) 1 d PGDU E -2 C76B C 0.3479(2) 0.4258(3) 0.38916(18) 0.116(3) Uiso 0.1052(2) 1 d PGDU E -2 C77B C 0.3855(2) 0.4931(3) 0.43313(17) 0.109(4) Uiso 0.1052(2) 1 d PGDU E -2 C78B C 0.3513(2) 0.5452(2) 0.43857(17) 0.102(3) Uiso 0.1052(2) 1 d PGDU E -2 C79B C 0.2796(2) 0.5300(2) 0.40003(17) 0.103(4) Uiso 0.1052(2) 1 d PGDU E -2 C72C C 0.1620(6) 0.5547(5) 0.3030(10) 0.087(4) Uiso 0.2583(4) 1 d PDU E -3 H72E H 0.1185 0.5182 0.2691 0.105 Uiso 0.2583(4) 1 calc PR E -3 H72F H 0.1420 0.5616 0.3408 0.105 Uiso 0.2583(4) 1 calc PR E -3 C73C C 0.2291(9) 0.5275(6) 0.3143(8) 0.098(3) Uiso 0.2583(4) 1 d PDU E -3 H73C H 0.2782 0.5639 0.3095 0.118 Uiso 0.2583(4) 1 calc PR E -3 H73D H 0.2374 0.5192 0.3564 0.118 Uiso 0.2583(4) 1 calc PR E -3 O8C O 0.2035(3) 0.4585(3) 0.2678(3) 0.108(4) Uiso 0.2583(4) 1 d PDU E -3 I4C I 0.4328(2) 0.3009(2) 0.3248(2) 0.1170(14) Uani 0.2583(4) 1 d PDU E -3 F13C F 0.2982(3) 0.4964(3) 0.3837(3) 0.110(5) Uiso 0.2583(4) 1 d PDU E -3 F14C F 0.3981(3) 0.4281(4) 0.4088(3) 0.136(6) Uiso 0.2583(4) 1 d PDU E -3 F15C F 0.3108(3) 0.2820(3) 0.2024(3) 0.181(14) Uiso 0.2583(4) 1 d PDU E -3 F16C F 0.2111(3) 0.3505(4) 0.1775(4) 0.148(13) Uiso 0.2583(4) 1 d PDU E -3 C74C C 0.2537(2) 0.4242(2) 0.2805(3) 0.115(4) Uiso 0.2583(4) 1 d PGDU E -3 C75C C 0.3014(2) 0.4438(2) 0.3393(2) 0.115(3) Uiso 0.2583(4) 1 d PGDU E -3 C76C C 0.3524(2) 0.4088(3) 0.3520(2) 0.120(3) Uiso 0.2583(4) 1 d PGDU E -3 C77C C 0.3558(2) 0.3541(2) 0.3059(3) 0.128(4) Uiso 0.2583(4) 1 d PGDU E -3 C78C C 0.3081(3) 0.3345(2) 0.2471(3) 0.131(5) Uiso 0.2583(4) 1 d PGDU E -3 C79C C 0.2571(2) 0.3696(2) 0.2344(2) 0.123(5) Uiso 0.2583(4) 1 d PGDU E -3 C72D C 0.1804(13) 0.5515(5) 0.2970(5) 0.087(3) Uiso 0.2948(4) 1 d PDU E -6 H72G H 0.2283 0.5410 0.2972 0.104 Uiso 0.2948(4) 1 calc PR E -6 H72H H 0.1377 0.5130 0.2637 0.104 Uiso 0.2948(4) 1 calc PR E -6 C73D C 0.1583(7) 0.5502(14) 0.3599(6) 0.084(4) Uiso 0.2948(4) 1 d PDU E -6 H73E H 0.1291 0.5826 0.3679 0.101 Uiso 0.2948(4) 1 calc PR E -6 H73F H 0.1247 0.4991 0.3600 0.101 Uiso 0.2948(4) 1 calc PR E -6 O8D O 0.2292(3) 0.5763(4) 0.4070(2) 0.094(5) Uiso 0.2948(4) 1 d PDU E -6 I4D I 0.4853(2) 0.4503(2) 0.47330(18) 0.1170(14) Uani 0.2948(4) 1 d PDU E -6 F13D F 0.2053(3) 0.4332(5) 0.3530(2) 0.111(5) Uiso 0.2948(4) 1 d PDU E -6 F14D F 0.3176(4) 0.3778(3) 0.3821(2) 0.123(5) Uiso 0.2948(4) 1 d PDU E -6 F15D F 0.4793(3) 0.6089(5) 0.5197(2) 0.117(10) Uiso 0.2948(4) 1 d PDU E -6 F16D F 0.3660(4) 0.6640(4) 0.4902(3) 0.061(7) Uiso 0.2948(4) 1 d PDU E -6 C74D C 0.2854(2) 0.5489(3) 0.42159(17) 0.098(4) Uiso 0.2948(4) 1 d PGDU E -6 C75D C 0.2727(2) 0.4761(3) 0.39392(17) 0.107(3) Uiso 0.2948(4) 1 d PGDU E -6 C76D C 0.3296(3) 0.4481(3) 0.40870(19) 0.113(3) Uiso 0.2948(4) 1 d PGDU E -6 C77D C 0.3993(3) 0.4929(3) 0.45114(19) 0.106(4) Uiso 0.2948(4) 1 d PGDU E -6 C78D C 0.4121(2) 0.5658(3) 0.47881(17) 0.100(4) Uiso 0.2948(4) 1 d PGDU E -6 C79D C 0.3551(3) 0.5938(3) 0.46403(17) 0.091(5) Uiso 0.2948(4) 1 d PGDU E -6 C1E C 0.9599(3) 0.4004(2) 0.3372(2) 0.0197(19) Uiso 1 1 d GDU . . C2E C 0.9756(3) 0.3385(3) 0.3146(2) 0.0182(18) Uiso 1 1 d GDU F . C3E C 0.9514(4) 0.2769(3) 0.3391(3) 0.017(2) Uiso 1 1 d GDU . . H3E H 0.9621 0.2345 0.3237 0.021 Uiso 1 1 calc R . . C4E C 0.9115(4) 0.2772(3) 0.3863(3) 0.0147(18) Uiso 1 1 d GDU F . C5E C 0.8958(4) 0.3392(3) 0.4089(3) 0.0147(18) Uiso 1 1 d GDU . . C6E C 0.9200(4) 0.4008(3) 0.3843(2) 0.015(2) Uiso 1 1 d GDU . . C7E C 0.9068(3) 0.4688(3) 0.41042(16) 0.017(2) Uiso 1 1 d DU . . C8E C 0.8328(4) 0.4716(3) 0.40634(19) 0.037(3) Uiso 1 1 d DU . . H8E H 0.7884 0.4274 0.3869 0.045 Uiso 1 1 calc R . . N1E N 0.8210(4) 0.5330(3) 0.4283(2) 0.047(3) Uiso 1 1 d DU . . C9E C 0.8840(4) 0.5947(4) 0.4555(3) 0.038(3) Uiso 1 1 d DU . . H9E H 0.8766 0.6388 0.4714 0.045 Uiso 1 1 calc R . . C10E C 0.9602(4) 0.5976(4) 0.4617(3) 0.035(3) Uiso 1 1 d DU . . H10E H 1.0037 0.6426 0.4811 0.042 Uiso 1 1 calc R . . C11E C 0.9708(4) 0.5329(3) 0.4387(3) 0.019(2) Uiso 1 1 d DU . . H11E H 1.0220 0.5329 0.4426 0.022 Uiso 1 1 calc R . . C12E C 1.0142(4) 0.3350(5) 0.2603(4) 0.018(2) Uiso 1 1 d DU . . H12E H 1.0501 0.3871 0.2636 0.022 Uiso 1 1 calc R F . O1E O 0.9898(4) 0.4634(3) 0.3156(3) 0.0248(17) Uiso 1 1 d DU . . C18E C 0.9442(5) 0.4636(6) 0.2601(3) 0.030(2) Uiso 1 1 d DU . . H18A H 0.9467 0.5146 0.2618 0.036 Uiso 1 1 calc R . . H18B H 0.8891 0.4312 0.2563 0.036 Uiso 1 1 calc R . . O2E O 0.9688(4) 0.4389(3) 0.2075(3) 0.0308(18) Uiso 1 1 d DU F . C13E C 1.0653(4) 0.2890(5) 0.2587(4) 0.038(4) Uiso 0.33(3) 1 d PD F -5 H13C H 1.1009 0.3024 0.2998 0.046 Uiso 0.33(3) 1 calc PR F -5 H13D H 1.0317 0.2356 0.2492 0.046 Uiso 0.33(3) 1 calc PR F -5 C14E C 1.1132(4) 0.3034(5) 0.2097(4) 0.075(5) Uiso 0.33(3) 1 d PD F -5 H14A H 1.0790 0.2763 0.1682 0.090 Uiso 0.33(3) 1 calc PR F -5 H14B H 1.1331 0.3571 0.2111 0.090 Uiso 0.33(3) 1 calc PR F -5 C15E C 1.1821(6) 0.2790(6) 0.2197(11) 0.122(9) Uiso 0.33(3) 1 d PD F -5 H15A H 1.2075 0.2936 0.2643 0.146 Uiso 0.33(3) 1 calc PR F -5 H15B H 1.2211 0.3035 0.1973 0.146 Uiso 0.33(3) 1 calc PR F -5 C16E C 1.1524(14) 0.1946(6) 0.1958(7) 0.068(17) Uiso 0.33(3) 1 d PD F -5 H16A H 1.0995 0.1713 0.2029 0.081 Uiso 0.33(3) 1 calc PR F -5 H16B H 1.1874 0.1756 0.2189 0.081 Uiso 0.33(3) 1 calc PR F -5 C17E C 1.150(4) 0.173(2) 0.1266(10) 0.28(3) Uiso 0.33(3) 1 d PD F -5 H17A H 1.1969 0.1646 0.1210 0.418 Uiso 0.33(3) 1 calc PR F -5 H17B H 1.1472 0.2140 0.1080 0.418 Uiso 0.33(3) 1 calc PR F -5 H17C H 1.1035 0.1283 0.1064 0.418 Uiso 0.33(3) 1 calc PR F -5 C13F C 1.0653(4) 0.2890(5) 0.2587(4) 0.038(4) Uiso 0.67(3) 1 d PD F -6 H13E H 1.1009 0.3024 0.2998 0.046 Uiso 0.67(3) 1 calc PR F -6 H13F H 1.0317 0.2356 0.2492 0.046 Uiso 0.67(3) 1 calc PR F -6 C14F C 1.1132(4) 0.3034(5) 0.2097(4) 0.075(5) Uiso 0.67(3) 1 d PD F -6 H14C H 1.1409 0.3576 0.2161 0.090 Uiso 0.67(3) 1 calc PR F -6 H14D H 1.0774 0.2841 0.1682 0.090 Uiso 0.67(3) 1 calc PR F -6 C15F C 1.1729(6) 0.2667(8) 0.2124(6) 0.122(9) Uiso 0.67(3) 1 d PD F -6 H15C H 1.1622 0.2324 0.2399 0.146 Uiso 0.67(3) 1 calc PR F -6 H15D H 1.2260 0.3053 0.2299 0.146 Uiso 0.67(3) 1 calc PR F -6 C16F C 1.1694(9) 0.2236(8) 0.1478(8) 0.28(3) Uiso 0.67(3) 1 d PD F -6 H16C H 1.2177 0.2138 0.1480 0.334 Uiso 0.67(3) 1 calc PR F -6 H16D H 1.1654 0.2534 0.1174 0.334 Uiso 0.67(3) 1 calc PR F -6 C17F C 1.0982(13) 0.1500(9) 0.1294(11) 0.096(11) Uiso 0.67(3) 1 d PD F -6 H17D H 1.0971 0.1214 0.0889 0.145 Uiso 0.67(3) 1 calc PR F -6 H17E H 1.0504 0.1600 0.1270 0.145 Uiso 0.67(3) 1 calc PR F -6 H17F H 1.1016 0.1216 0.1603 0.145 Uiso 0.67(3) 1 calc PR F -6 C21E C 0.8340(3) 0.2683(3) 0.0932(2) 0.0244(19) Uiso 1 1 d GDU . . C22E C 0.8544(4) 0.2155(3) 0.1165(3) 0.0243(19) Uiso 1 1 d GDU F . C23E C 0.9135(4) 0.2374(4) 0.1696(3) 0.021(2) Uiso 1 1 d GDU . . H23E H 0.9275 0.2012 0.1854 0.026 Uiso 1 1 calc R F . C24E C 0.9521(3) 0.3122(4) 0.1994(2) 0.0224(19) Uiso 1 1 d GDU F . C25E C 0.9317(4) 0.3650(3) 0.1761(3) 0.0245(19) Uiso 1 1 d GDU . . C26E C 0.8726(4) 0.3431(3) 0.1231(3) 0.025(2) Uiso 1 1 d GDU F . C27E C 0.8628(2) 0.4013(3) 0.0932(3) 0.047(3) Uiso 1 1 d DU . . C28E C 0.8290(2) 0.4491(3) 0.1165(3) 0.071(4) Uiso 1 1 d DU F . H28E H 0.8119 0.4444 0.1537 0.085 Uiso 1 1 calc R . . C29E C 0.8434(4) 0.5075(4) 0.0374(4) 0.082(4) Uiso 1 1 d DU F . H29E H 0.8367 0.5444 0.0180 0.098 Uiso 1 1 calc R . . N2E N 0.8189(4) 0.5021(4) 0.0895(3) 0.078(4) Uiso 1 1 d DU . . C30E C 0.8777(5) 0.4631(4) 0.0100(4) 0.083(4) Uiso 1 1 d DU . . H30E H 0.8942 0.4689 -0.0273 0.100 Uiso 1 1 calc R F . C31E C 0.8872(4) 0.4095(4) 0.0389(3) 0.060(4) Uiso 1 1 d DU F . H31E H 0.9107 0.3780 0.0213 0.072 Uiso 1 1 calc R . . C32E C 0.8067(4) 0.1309(4) 0.0822(5) 0.023(2) Uiso 1 1 d DU . . H32E H 0.7860 0.1294 0.0383 0.028 Uiso 1 1 calc R F . O3E O 0.7744(3) 0.2491(4) 0.0421(3) 0.0294(17) Uiso 1 1 d DU . . C38E C 0.6977(4) 0.2208(4) 0.0492(5) 0.032(2) Uiso 1 1 d DU . . H38A H 0.6652 0.2371 0.0208 0.039 Uiso 1 1 calc R . . H38B H 0.6970 0.2427 0.0920 0.039 Uiso 1 1 calc R . . O4E O 0.6630(4) 0.1429(3) 0.0380(3) 0.0270(17) Uiso 1 1 d DU F . C33E C 0.8632(4) 0.0910(4) 0.0808(4) 0.028(3) Uiso 0.949(14) 1 d PD F -5 H33C H 0.8818 0.0871 0.1231 0.033 Uiso 0.949(14) 1 calc PR F -5 H33D H 0.9091 0.1200 0.0665 0.033 Uiso 0.949(14) 1 calc PR F -5 C34E C 0.8230(5) 0.0131(4) 0.0374(5) 0.035(4) Uiso 0.949(14) 1 d PD F -5 H34A H 0.7780 -0.0157 0.0527 0.042 Uiso 0.949(14) 1 calc PR F -5 H34B H 0.8023 0.0175 -0.0041 0.042 Uiso 0.949(14) 1 calc PR F -5 C35E C 0.8755(6) -0.0298(6) 0.0313(5) 0.079(6) Uiso 0.949(14) 1 d PD F -5 H35A H 0.8436 -0.0795 0.0037 0.095 Uiso 0.949(14) 1 calc PR F -5 H35B H 0.9158 -0.0043 0.0102 0.095 Uiso 0.949(14) 1 calc PR F -5 C36E C 0.9167(8) -0.0405(7) 0.0896(7) 0.145(11) Uiso 0.949(14) 1 d PD F -5 H36A H 0.9399 0.0074 0.1211 0.174 Uiso 0.949(14) 1 calc PR F -5 H36B H 0.9600 -0.0552 0.0805 0.174 Uiso 0.949(14) 1 calc PR F -5 C37E C 0.8636(15) -0.0987(12) 0.1163(10) 0.189(14) Uiso 0.949(14) 1 d PD F -5 H37A H 0.8941 -0.1035 0.1535 0.284 Uiso 0.949(14) 1 calc PR F -5 H37B H 0.8408 -0.1465 0.0856 0.284 Uiso 0.949(14) 1 calc PR F -5 H37C H 0.8218 -0.0835 0.1270 0.284 Uiso 0.949(14) 1 calc PR F -5 C33F C 0.8632(4) 0.0910(4) 0.0808(4) 0.028(3) Uiso 0.051(14) 1 d PD F -6 H33E H 0.8347 0.0380 0.0791 0.033 Uiso 0.051(14) 1 calc PR F -6 H33F H 0.9047 0.1128 0.1194 0.033 Uiso 0.051(14) 1 calc PR F -6 C34F C 0.9005(8) 0.0969(6) 0.0252(7) 0.035(4) Uiso 0.051(14) 1 d PD F -6 H34C H 0.9531 0.1372 0.0384 0.042 Uiso 0.051(14) 1 calc PR F -6 H34D H 0.8685 0.1099 -0.0065 0.042 Uiso 0.051(14) 1 calc PR F -6 C35F C 0.9075(13) 0.0242(6) -0.0033(8) 0.079(6) Uiso 0.051(14) 1 d PD F -6 H35C H 0.9615 0.0347 -0.0085 0.095 Uiso 0.051(14) 1 calc PR F -6 H35D H 0.8717 0.0019 -0.0448 0.095 Uiso 0.051(14) 1 calc PR F -6 C36F C 0.888(4) -0.0310(7) 0.0372(9) 0.145(11) Uiso 0.051(14) 1 d PD F -6 H36C H 0.9364 -0.0265 0.0647 0.174 Uiso 0.051(14) 1 calc PR F -6 H36D H 0.8539 -0.0190 0.0635 0.174 Uiso 0.051(14) 1 calc PR F -6 C37F C 0.846(12) -0.1109(13) -0.0021(18) 0.189(14) Uiso 0.051(14) 1 d PD F -6 H37D H 0.8433 -0.1454 0.0245 0.284 Uiso 0.051(14) 1 calc PR F -6 H37E H 0.8746 -0.1200 -0.0335 0.284 Uiso 0.051(14) 1 calc PR F -6 H37F H 0.7927 -0.1184 -0.0226 0.284 Uiso 0.051(14) 1 calc PR F -6 C41E C 0.6094(3) 0.0433(3) 0.1569(2) 0.0155(18) Uiso 1 1 d GDU . . C42E C 0.6790(3) 0.0362(3) 0.1794(2) 0.0183(19) Uiso 1 1 d GDU F . C43E C 0.7437(3) 0.0660(4) 0.1552(3) 0.018(2) Uiso 1 1 d GDU . . H43E H 0.7913 0.0612 0.1705 0.022 Uiso 1 1 calc R F . C44E C 0.7388(3) 0.1028(4) 0.1087(3) 0.0187(19) Uiso 1 1 d GDU F . C45E C 0.6692(4) 0.1099(4) 0.0862(3) 0.0198(19) Uiso 1 1 d GDU . . C46E C 0.6045(3) 0.0801(3) 0.1104(2) 0.020(2) Uiso 1 1 d GDU F . C47E C 0.5274(3) 0.0869(3) 0.08669(16) 0.018(2) Uiso 1 1 d DU . . C48E C 0.5222(3) 0.1557(3) 0.09199(18) 0.029(3) Uiso 1 1 d DU F . H48E H 0.5683 0.1989 0.1101 0.035 Uiso 1 1 calc R . . N3E N 0.4556(4) 0.1643(4) 0.0729(2) 0.044(3) Uiso 1 1 d DU . . C49E C 0.3900(4) 0.1036(4) 0.0469(3) 0.041(3) Uiso 1 1 d DU F . H49E H 0.3428 0.1096 0.0327 0.049 Uiso 1 1 calc R . . C50E C 0.3894(4) 0.0323(4) 0.0403(3) 0.023(3) Uiso 1 1 d DU . . H50E H 0.3425 -0.0102 0.0229 0.028 Uiso 1 1 calc R F . C51E C 0.4596(4) 0.0253(4) 0.0601(3) 0.021(3) Uiso 1 1 d DU F . H51E H 0.4610 -0.0227 0.0552 0.025 Uiso 1 1 calc R . . O5E O 0.5438(3) 0.0100(3) 0.1784(3) 0.0202(16) Uiso 1 1 d DU . . C58E C 0.5329(6) 0.0508(5) 0.2318(3) 0.026(2) Uiso 1 1 d DU . . H58A H 0.5578 0.1044 0.2340 0.032 Uiso 1 1 calc R . . H58B H 0.4763 0.0383 0.2282 0.032 Uiso 1 1 calc R . . O6E O 0.5642(3) 0.0371(4) 0.2870(3) 0.0255(17) Uiso 1 1 d DU F . C52E C 0.6831(5) -0.0005(5) 0.2360(4) 0.019(2) Uiso 1 1 d DU . . H52E H 0.6300 -0.0387 0.2324 0.023 Uiso 1 1 calc R F . C53E C 0.7406(5) -0.0396(5) 0.2344(4) 0.029(3) Uiso 1 1 d D F . H53C H 0.7228 -0.0787 0.1954 0.035 Uiso 1 1 calc R . . H53D H 0.7924 -0.0031 0.2343 0.035 Uiso 1 1 calc R . . C54E C 0.7490(5) -0.0744(5) 0.2887(5) 0.031(4) Uiso 0.558(16) 1 d PD F -5 H54E H 0.6984 -0.1140 0.2870 0.037 Uiso 0.558(16) 1 calc PR F -5 H54R H 0.7633 -0.0362 0.3280 0.037 Uiso 0.558(16) 1 calc PR F -5 C55E C 0.8118(6) -0.1072(7) 0.2870(6) 0.053(6) Uiso 0.558(16) 1 d PD F -5 H55A H 0.7936 -0.1502 0.2508 0.063 Uiso 0.558(16) 1 calc PR F -5 H55B H 0.8601 -0.0695 0.2821 0.063 Uiso 0.558(16) 1 calc PR F -5 C56E C 0.8300(8) -0.1320(9) 0.3458(7) 0.121(12) Uiso 0.558(16) 1 d PD F -5 H56A H 0.8545 -0.0879 0.3813 0.145 Uiso 0.558(16) 1 calc PR F -5 H56B H 0.8679 -0.1560 0.3417 0.145 Uiso 0.558(16) 1 calc PR F -5 C57E C 0.7566(12) -0.1863(16) 0.3586(13) 0.129(12) Uiso 0.558(16) 1 d PD F -5 H57A H 0.7698 -0.1973 0.3985 0.193 Uiso 0.558(16) 1 calc PR F -5 H57B H 0.7355 -0.2323 0.3257 0.193 Uiso 0.558(16) 1 calc PR F -5 H57C H 0.7175 -0.1641 0.3596 0.193 Uiso 0.558(16) 1 calc PR F -5 C54F C 0.7265(18) -0.0849(16) 0.2901(13) 0.031(4) Uiso 0.442(16) 1 d P F -6 H54E H 0.6705 -0.1146 0.2859 0.037 Uiso 0.442(16) 1 calc PR F -6 H54R H 0.7487 -0.0508 0.3319 0.037 Uiso 0.442(16) 1 calc PR F -6 C55F C 0.7763(5) -0.1383(6) 0.2747(9) 0.053(6) Uiso 0.442(16) 1 d PD F -6 H55C H 0.7756 -0.1647 0.3081 0.063 Uiso 0.442(16) 1 calc PR F -6 H55D H 0.7441 -0.1765 0.2364 0.063 Uiso 0.442(16) 1 calc PR F -6 C56F C 0.8603(6) -0.1123(9) 0.2662(12) 0.121(12) Uiso 0.442(16) 1 d PD F -6 H56C H 0.8742 -0.0642 0.2546 0.145 Uiso 0.442(16) 1 calc PR F -6 H56D H 0.8966 -0.1048 0.3057 0.145 Uiso 0.442(16) 1 calc PR F -6 C57F C 0.8692(14) -0.1698(17) 0.2157(16) 0.129(12) Uiso 0.442(16) 1 d PD F -6 H57D H 0.9225 -0.1511 0.2094 0.193 Uiso 0.442(16) 1 calc PR F -6 H57E H 0.8320 -0.1785 0.1769 0.193 Uiso 0.442(16) 1 calc PR F -6 H57F H 0.8589 -0.2164 0.2284 0.193 Uiso 0.442(16) 1 calc PR F -6 C61E C 0.7364(3) 0.1761(3) 0.3989(2) 0.0193(19) Uiso 1 1 d GDU . . C62E C 0.7963(3) 0.1608(3) 0.3776(3) 0.0216(19) Uiso 1 1 d GDU F . C63E C 0.7790(4) 0.1041(4) 0.3252(3) 0.023(2) Uiso 1 1 d GDU . . H63E H 0.8199 0.0937 0.3107 0.027 Uiso 1 1 calc R F . C64E C 0.7017(4) 0.0627(3) 0.2940(2) 0.0209(19) Uiso 1 1 d GDU F . C65E C 0.6418(3) 0.0779(3) 0.3153(3) 0.0229(19) Uiso 1 1 d GDU . . C66E C 0.6591(3) 0.1346(3) 0.3677(3) 0.027(2) Uiso 1 1 d GDU F . C67E C 0.5928(3) 0.1476(2) 0.3930(3) 0.046(3) Uiso 1 1 d DU . . C68E C 0.5462(3) 0.1774(2) 0.3618(3) 0.058(4) Uiso 1 1 d DU F . H68E H 0.5544 0.1873 0.3231 0.070 Uiso 1 1 calc R . . N4E N 0.4897(4) 0.1928(3) 0.3848(3) 0.080(4) Uiso 1 1 d DU . . C69E C 0.4782(5) 0.1791(4) 0.4390(4) 0.083(4) Uiso 1 1 d DU F . H69E H 0.4383 0.1901 0.4550 0.099 Uiso 1 1 calc R . . C70E C 0.5220(4) 0.1495(4) 0.4731(4) 0.071(4) Uiso 1 1 d DU . . H70E H 0.5127 0.1403 0.5117 0.085 Uiso 1 1 calc R F . C71E C 0.5799(4) 0.1335(4) 0.4491(3) 0.063(4) Uiso 1 1 d DU F . H71E H 0.6106 0.1129 0.4714 0.076 Uiso 1 1 calc R . . O7E O 0.7516(4) 0.2306(3) 0.4522(2) 0.0176(15) Uiso 1 1 d DU . . C78E C 0.7753(6) 0.3030(4) 0.4450(5) 0.018(2) Uiso 1 1 d DU . . H78A H 0.7543 0.3313 0.4733 0.021 Uiso 1 1 calc R . . H78B H 0.7521 0.3016 0.4022 0.021 Uiso 1 1 calc R . . O8E O 0.8585(3) 0.3415(4) 0.4572(2) 0.0123(15) Uiso 1 1 d DU . . C72E C 0.8833(4) 0.2077(4) 0.4133(5) 0.018(2) Uiso 1 1 d DU . . H72E H 0.8828 0.2258 0.4575 0.022 Uiso 1 1 calc R F . C73E C 0.9341(3) 0.1613(4) 0.4130(4) 0.017(3) Uiso 0.385(17) 1 d PD F -5 H73G H 0.9093 0.1175 0.4289 0.021 Uiso 0.385(17) 1 calc PR F -5 H73H H 0.9365 0.1433 0.3698 0.021 Uiso 0.385(17) 1 calc PR F -5 C74E C 1.0167(5) 0.2050(7) 0.4520(10) 0.040(4) Uiso 0.385(17) 1 d PD F -5 H74A H 1.0149 0.2133 0.4962 0.048 Uiso 0.385(17) 1 calc PR F -5 H74B H 1.0368 0.2542 0.4425 0.048 Uiso 0.385(17) 1 calc PR F -5 C75E C 1.0734(6) 0.1670(6) 0.4416(10) 0.049(6) Uiso 0.385(17) 1 d PD F -5 H75A H 1.0938 0.1573 0.4809 0.059 Uiso 0.385(17) 1 calc PR F -5 H75B H 1.1182 0.2007 0.4291 0.059 Uiso 0.385(17) 1 calc PR F -5 C76E C 1.0354(15) 0.0939(8) 0.3920(10) 0.22(2) Uiso 0.385(17) 1 d PD F -5 H76A H 1.0607 0.0983 0.3566 0.262 Uiso 0.385(17) 1 calc PR F -5 H76B H 0.9795 0.0840 0.3769 0.262 Uiso 0.385(17) 1 calc PR F -5 C77E C 1.042(3) 0.0285(10) 0.417(2) 0.175(17) Uiso 0.385(17) 1 d PD F -5 H77A H 1.0326 -0.0132 0.3816 0.262 Uiso 0.385(17) 1 calc PR F -5 H77B H 1.0037 0.0134 0.4414 0.262 Uiso 0.385(17) 1 calc PR F -5 H77C H 1.0949 0.0436 0.4422 0.262 Uiso 0.385(17) 1 calc PR F -5 C73F C 0.9341(3) 0.1613(4) 0.4130(4) 0.017(3) Uiso 0.615(17) 1 d PD F -6 H73K H 0.9061 0.1137 0.4227 0.021 Uiso 0.615(17) 1 calc PR F -6 H73L H 0.9445 0.1504 0.3714 0.021 Uiso 0.615(17) 1 calc PR F -6 C74F C 1.0113(5) 0.2042(6) 0.4610(7) 0.040(4) Uiso 0.615(17) 1 d PD F -6 H74C H 1.0435 0.2467 0.4466 0.048 Uiso 0.615(17) 1 calc PR F -6 H74D H 1.0004 0.2243 0.5005 0.048 Uiso 0.615(17) 1 calc PR F -6 C75F C 1.0573(6) 0.1559(7) 0.4723(5) 0.049(6) Uiso 0.615(17) 1 d PD F -6 H75C H 1.0257 0.1141 0.4876 0.059 Uiso 0.615(17) 1 calc PR F -6 H75D H 1.1055 0.1856 0.5048 0.059 Uiso 0.615(17) 1 calc PR F -6 C76F C 1.0793(10) 0.1253(7) 0.4139(8) 0.22(2) Uiso 0.615(17) 1 d PD F -6 H76C H 1.1116 0.0969 0.4241 0.262 Uiso 0.615(17) 1 calc PR F -6 H76D H 1.0311 0.0908 0.3831 0.262 Uiso 0.615(17) 1 calc PR F -6 C77F C 1.1243(19) 0.1869(14) 0.3857(12) 0.175(17) Uiso 0.615(17) 1 d PD F -6 H77D H 1.1342 0.1650 0.3470 0.262 Uiso 0.615(17) 1 calc PR F -6 H77E H 1.1741 0.2187 0.4148 0.262 Uiso 0.615(17) 1 calc PR F -6 H77F H 1.0934 0.2166 0.3774 0.262 Uiso 0.615(17) 1 calc PR F -6 N1S N 0.1589(4) 0.8328(5) 0.2545(4) 0.059(3) Uiso 1 1 d DU . . C1SA C 0.1349(7) 0.8692(9) 0.2839(10) 0.063(5) Uiso 0.50 1 d PDU G 1 C2SA C 0.1047(9) 0.9162(9) 0.3184(10) 0.042(7) Uiso 0.50 1 d PDU G 1 H2S1 H 0.1326 0.9677 0.3173 0.064 Uiso 0.50 1 calc PR G 1 H2S2 H 0.1118 0.9122 0.3614 0.064 Uiso 0.50 1 calc PR G 1 H2S3 H 0.0489 0.9009 0.3003 0.064 Uiso 0.50 1 calc PR G 1 C1SB C 0.1125(7) 0.8545(9) 0.2373(12) 0.074(5) Uiso 0.50 1 d PDU G 2 C2SB C 0.0662(10) 0.8864(13) 0.2038(17) 0.129(12) Uiso 0.50 1 d PDU G 2 H2S4 H 0.0990 0.9373 0.2041 0.193 Uiso 0.50 1 calc PR G 2 H2S5 H 0.0232 0.8869 0.2234 0.193 Uiso 0.50 1 calc PR G 2 H2S6 H 0.0450 0.8566 0.1609 0.193 Uiso 0.50 1 calc PR G 2 N2S N 0.9423(4) 0.0927(5) 0.2468(5) 0.054(3) Uiso 1 1 d DU . . C3S C 0.9818(6) 0.0610(7) 0.2504(9) 0.083(5) Uiso 1 1 d DU . . C4S C 1.0330(8) 0.0231(9) 0.2652(13) 0.143(8) Uiso 1 1 d DU . . H4S1 H 1.0852 0.0597 0.2868 0.214 Uiso 1 1 calc R . . H4S2 H 1.0364 -0.0068 0.2270 0.214 Uiso 1 1 calc R . . H4S3 H 1.0122 -0.0094 0.2919 0.214 Uiso 1 1 calc R . . N3S N 0.7582(3) 0.2461(6) 0.2444(5) 0.067(3) Uiso 1 1 d DU . . C5SA C 0.6977(4) 0.2329(13) 0.2553(11) 0.092(5) Uiso 0.50 1 d PDU H 1 C6SA C 0.6202(6) 0.2314(16) 0.2549(15) 0.101(9) Uiso 0.50 1 d PDU H 1 H6S1 H 0.6073 0.2592 0.2259 0.151 Uiso 0.50 1 calc PR H 1 H6S2 H 0.6182 0.2542 0.2965 0.151 Uiso 0.50 1 calc PR H 1 H6S3 H 0.5824 0.1799 0.2420 0.151 Uiso 0.50 1 calc PR H 1 C5SB C 0.7188(9) 0.2761(11) 0.2572(16) 0.088(6) Uiso 0.50 1 d PDU H 2 C6SB C 0.6779(10) 0.3071(13) 0.2996(13) 0.085(9) Uiso 0.50 1 d PDU H 2 H6S4 H 0.6642 0.2761 0.3288 0.128 Uiso 0.50 1 calc PR H 2 H6S5 H 0.6303 0.3077 0.2754 0.128 Uiso 0.50 1 calc PR H 2 H6S6 H 0.7124 0.3578 0.3225 0.128 Uiso 0.50 1 calc PR H 2 N4S N 0.6503(9) 0.3412(7) 0.1458(6) 0.232(6) Uiso 1 1 d DU . . C7SA C 0.6463(8) 0.3885(9) 0.1799(12) 0.224(7) Uiso 0.50 1 d PDU I 1 C8SA C 0.6298(17) 0.4380(16) 0.2256(17) 0.195(15) Uiso 0.50 1 d PDU I 1 H8S1 H 0.6526 0.4363 0.2670 0.292 Uiso 0.50 1 calc PR I 1 H8S2 H 0.5731 0.4227 0.2201 0.292 Uiso 0.50 1 calc PR I 1 H8S3 H 0.6524 0.4887 0.2206 0.292 Uiso 0.50 1 calc PR I 1 C7SB C 0.676(5) 0.3838(17) 0.1918(10) 0.222(7) Uiso 0.50 1 d PDU I 2 C8SB C 0.728(3) 0.417(3) 0.2556(10) 0.175(14) Uiso 0.50 1 d PDU I 2 H8S4 H 0.7432 0.3797 0.2705 0.262 Uiso 0.50 1 calc PR I 2 H8S5 H 0.7006 0.4362 0.2837 0.262 Uiso 0.50 1 calc PR I 2 H8S6 H 0.7752 0.4585 0.2540 0.262 Uiso 0.50 1 calc PR I 2 N1O1 N 0.5725(10) 0.3163(8) -0.0323(14) 0.228(13) Uiso 0.75 1 d PDU . . C1O1 C 0.5757(10) 0.3695(9) -0.0003(16) 0.247(13) Uiso 0.75 1 d PDU . . C2O1 C 0.5540(18) 0.4307(14) 0.024(2) 0.274(17) Uiso 0.75 1 d PDU . . H2O1 H 0.5447 0.4552 -0.0087 0.411 Uiso 0.75 1 calc PR . . H2O2 H 0.5963 0.4665 0.0583 0.411 Uiso 0.75 1 calc PR . . H2O3 H 0.5063 0.4116 0.0391 0.411 Uiso 0.75 1 calc PR . . N1O2 N 0.608(2) 0.3318(12) 0.4697(9) 0.273(15) Uiso 0.75 1 d PDU J 3 C1O2 C 0.623(2) 0.3618(14) 0.4319(9) 0.268(14) Uiso 0.75 1 d PDU J 3 C2O2 C 0.633(3) 0.378(2) 0.3729(12) 0.287(17) Uiso 0.75 1 d PDU J 3 H2O4 H 0.6566 0.3467 0.3521 0.431 Uiso 0.75 1 calc PR J 3 H2O5 H 0.6674 0.4306 0.3797 0.431 Uiso 0.75 1 calc PR J 3 H2O6 H 0.5822 0.3690 0.3471 0.431 Uiso 0.75 1 calc PR J 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.1017(8) 0.1169(9) 0.0885(9) 0.0004(7) 0.0130(7) 0.0865(7) I2 0.1395(13) 0.1379(13) 0.0901(10) -0.0005(9) 0.0040(9) 0.0686(11) I3 0.0856(9) 0.0599(7) 0.1081(9) 0.0104(6) -0.0075(7) 0.0421(7) I4A 0.146(4) 0.142(4) 0.083(3) 0.006(3) -0.011(3) 0.075(3) I4B 0.117(8) 0.138(10) 0.132(10) -0.012(8) 0.003(7) 0.106(8) I4C 0.127(2) 0.131(3) 0.127(3) 0.036(2) -0.003(2) 0.099(2) I4D 0.127(2) 0.131(3) 0.127(3) 0.036(2) -0.003(2) 0.099(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 O1 C1 1.351(5) . ? O1 C12 1.430(9) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 C11 1.531(7) . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C4 C7 1.545(7) . ? C5 C6 1.3900 . ? C6 C71 1.531(7) . ? C7 C8B 1.533(9) . ? C7 C9A 1.535(9) . ? C7 C10A 1.537(9) . ? C7 C9B 1.538(8) . ? C7 C10B 1.542(9) . ? C7 C8A 1.548(9) . ? C11 C26 1.533(6) . ? C12 C13 1.552(9) . ? C13 O2 1.426(9) . ? O2 C14 1.358(7) . ? I1 C17 2.120(4) . ? F1 C15 1.384(5) . ? F2 C16 1.377(6) . ? F3 C18 1.381(5) . ? F4 C19 1.381(6) . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? O3 C21 1.370(5) . ? O3 C32 1.425(7) . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C22 C31 1.539(6) . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C24 C27 1.547(7) . ? C25 C26 1.3900 . ? C27 C29B 1.526(8) . ? C27 C28A 1.532(8) . ? C27 C30A 1.541(9) . ? C27 C28B 1.542(8) . ? C27 C30B 1.544(8) . ? C27 C29A 1.549(8) . ? C31 C46 1.534(6) . ? C32 C33 1.543(9) . ? C33 O4 1.461(8) . ? O4 C34 1.348(7) . ? I2 C37 2.091(4) . ? F5 C35 1.341(7) . ? F6 C36 1.338(6) . ? F7 C38 1.339(7) . ? F8 C39 1.341(7) . ? C34 C35 1.3900 . ? C34 C39 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? O5 C41 1.361(5) . ? O5 C52 1.404(9) . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 C51 1.538(7) . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C44 C47 1.540(7) . ? C45 C46 1.3900 . ? C47 C50A 1.524(8) . ? C47 C48B 1.528(8) . ? C47 C49B 1.531(8) . ? C47 C48A 1.531(8) . ? C47 C49A 1.550(8) . ? C47 C50B 1.556(8) . ? C51 C66 1.544(7) . ? C52 C53 1.554(9) . ? C53 O6 1.429(9) . ? O6 C54 1.331(7) . ? I3 C57 2.093(5) . ? F9 C55 1.299(6) . ? F10 C56 1.296(6) . ? F12 C59 1.294(6) . ? F11 C58 1.294(6) . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? O7 C61 1.368(4) . ? O7 C72B 1.437(9) . ? O7 C72C 1.438(9) . ? O7 C72A 1.438(8) . ? O7 C72D 1.446(9) . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 C63 1.3900 . ? C62 C71 1.533(7) . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C64 C67 1.543(7) . ? C65 C66 1.3900 . ? C67 C68A 1.529(8) . ? C67 C69B 1.538(9) . ? C67 C68B 1.539(8) . ? C67 C70B 1.541(8) . ? C67 C70A 1.543(8) . ? C67 C69A 1.543(9) . ? C72A C73A 1.543(9) . ? C73A O8A 1.447(9) . ? O8A C74A 1.358(7) . ? I4A C77A 2.093(5) . ? F13A C75A 1.343(7) . ? F14A C76A 1.337(7) . ? F15A C78A 1.345(7) . ? F16A C79A 1.331(8) . ? C74A C75A 1.3900 . ? C74A C79A 1.3900 . ? C75A C76A 1.3900 . ? C76A C77A 1.3900 . ? C77A C78A 1.3900 . ? C78A C79A 1.3900 . ? C72B C73B 1.537(9) . ? C73B O8B 1.4415 . ? O8B C74B 1.373(4) . ? I4B C77B 2.103(4) . ? F13B C75B 1.340(4) . ? F14B C76B 1.342(4) . ? F15B C78B 1.340(4) . ? F16B C79B 1.340(4) . ? C74B C75B 1.3900 . ? C74B C79B 1.3900 . ? C75B C76B 1.3900 . ? C76B C77B 1.3900 . ? C77B C78B 1.3900 . ? C78B C79B 1.3900 . ? C72C C73C 1.537(9) . ? C73C O8C 1.446(9) . ? O8C C74C 1.365(7) . ? I4C C77C 2.100(5) . ? F13C C75C 1.337(6) . ? F14C C76C 1.337(6) . ? F15C C78C 1.336(6) . ? F16C C79C 1.341(7) . ? C74C C75C 1.3900 . ? C74C C79C 1.3900 . ? C75C C76C 1.3900 . ? C76C C77C 1.3900 . ? C77C C78C 1.3900 . ? C78C C79C 1.3900 . ? C72D C73D 1.539(9) . ? C73D O8D 1.438(9) . ? O8D C74D 1.367(7) . ? I4D C77D 2.101(5) . ? F13D C75D 1.341(6) . ? F14D C76D 1.342(6) . ? F15D C78D 1.339(6) . ? F16D C79D 1.343(7) . ? C74D C75D 1.3900 . ? C74D C79D 1.3900 . ? C75D C76D 1.3900 . ? C76D C77D 1.3900 . ? C77D C78D 1.3900 . ? C78D C79D 1.3900 . ? C1E O1E 1.386(6) . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C2E C3E 1.3900 . ? C2E C12E 1.519(10) . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C4E C72E 1.562(10) . ? C5E O8E 1.383(6) . ? C5E C6E 1.3900 . ? C6E C7E 1.493(7) . ? C7E C11E 1.374(6) . ? C7E C8E 1.398(7) . ? C8E N1E 1.336(7) . ? N1E C9E 1.335(7) . ? C9E C10E 1.396(8) . ? C10E C11E 1.388(8) . ? C12E C13E 1.535(6) . ? C12E C24E 1.543(9) . ? O1E C18E 1.407(7) . ? C18E O2E 1.407(7) . ? O2E C25E 1.382(6) . ? C13E C14E 1.530(6) . ? C14E C15E 1.530(9) . ? C15E C16E 1.531(9) . ? C16E C17E 1.533(10) . ? C15F C16F 1.534(9) . ? C16F C17F 1.534(9) . ? C21E O3E 1.374(5) . ? C21E C22E 1.3900 . ? C21E C26E 1.3900 . ? C22E C23E 1.3900 . ? C22E C32E 1.582(9) . ? C23E C24E 1.3900 . ? C24E C25E 1.3900 . ? C25E C26E 1.3900 . ? C26E C27E 1.485(9) . ? C27E C31E 1.385(8) . ? C27E C28E 1.384(7) . ? C28E N2E 1.357(8) . ? C29E N2E 1.333(8) . ? C29E C30E 1.378(8) . ? C30E C31E 1.388(8) . ? C32E C44E 1.463(10) . ? C32E C33E 1.527(6) . ? O3E C38E 1.396(7) . ? C38E O4E 1.408(7) . ? O4E C45E 1.375(6) . ? C33E C34E 1.533(7) . ? C34E C35E 1.514(8) . ? C35E C36E 1.509(9) . ? C36E C37E 1.520(9) . ? C34F C35F 1.529(9) . ? C35F C36F 1.531(10) . ? C36F C37F 1.530(10) . ? C41E O5E 1.383(6) . ? C41E C42E 1.3900 . ? C41E C46E 1.3900 . ? C42E C43E 1.3900 . ? C42E C52E 1.582(11) . ? C43E C44E 1.3900 . ? C44E C45E 1.3900 . ? C45E C46E 1.3900 . ? C46E C47E 1.525(7) . ? C47E C51E 1.379(6) . ? C47E C48E 1.387(7) . ? C48E N3E 1.336(7) . ? N3E C49E 1.346(7) . ? C49E C50E 1.391(8) . ? C50E C51E 1.386(7) . ? O5E C58E 1.413(7) . ? C58E O6E 1.405(7) . ? O6E C65E 1.378(6) . ? C52E C53E 1.532(8) . ? C52E C64E 1.545(10) . ? C53E C54E 1.522(9) . ? C53E C54F 1.67(3) . ? C54E C55E 1.533(9) . ? C55E C56E 1.525(9) . ? C56E C57E 1.529(9) . ? C54F C55F 1.66(3) . ? C55F C56F 1.533(9) . ? C56F C57F 1.536(10) . ? C61E O7E 1.385(5) . ? C61E C62E 1.3900 . ? C61E C66E 1.3900 . ? C62E C63E 1.3900 . ? C62E C72E 1.569(8) . ? C63E C64E 1.3900 . ? C64E C65E 1.3900 . ? C65E C66E 1.3900 . ? C66E C67E 1.525(8) . ? C67E C71E 1.382(8) . ? C67E C68E 1.388(7) . ? C68E N4E 1.351(8) . ? N4E C69E 1.331(8) . ? C69E C70E 1.382(8) . ? C70E C71E 1.388(8) . ? O7E C78E 1.394(7) . ? C78E O8E 1.436(11) . ? C72E C73E 1.535(6) . ? C73E C74E 1.521(8) . ? C74E C75E 1.526(9) . ? C75E C76E 1.526(9) . ? C76E C77E 1.532(10) . ? C74F C75F 1.523(9) . ? C75F C76F 1.527(9) . ? C76F C77F 1.525(10) . ? N1S C1SB 1.144(8) . ? N1S C1SA 1.146(8) . ? C1SA C2SA 1.430(8) . ? C1SB C2SB 1.441(9) . ? N2S C3S 1.128(7) . ? C3S C4S 1.448(8) . ? N3S C5SB 1.137(10) . ? N3S C5SA 1.147(8) . ? C5SA C6SA 1.444(7) . ? C5SB C6SB 1.49(2) . ? N4S C7SB 1.131(10) . ? N4S C7SA 1.136(8) . ? C7SA C8SA 1.440(7) . ? C7SB C8SB 1.50(5) . ? N1O1 C1O1 1.147(9) . ? C1O1 C2O1 1.454(9) . ? N1O2 C1O2 1.139(9) . ? C1O2 C2O2 1.448(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C12 112.4(7) . . ? O1 C1 C2 117.2(5) . . ? O1 C1 C6 122.7(5) . . ? C2 C1 C6 120.0 . . ? C1 C2 C3 120.0 . . ? C1 C2 C11 121.2(6) . . ? C3 C2 C11 118.7(6) . . ? C4 C3 C2 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 C7 123.9(5) . . ? C3 C4 C7 116.0(5) . . ? C4 C5 C6 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 C71 121.4(7) . . ? C1 C6 C71 118.6(6) . . ? C8B C7 C9A 120.1(12) . . ? C8B C7 C10A 94.3(11) . . ? C9A C7 C10A 113.6(8) . . ? C8B C7 C9B 104.6(10) . . ? C9A C7 C9B 15.6(12) . . ? C10A C7 C9B 120.4(10) . . ? C8B C7 C10B 103.0(9) . . ? C9A C7 C10B 96.2(9) . . ? C10A C7 C10B 17.5(10) . . ? C9B C7 C10B 103.2(9) . . ? C8B C7 C4 115.8(8) . . ? C9A C7 C4 105.9(8) . . ? C10A C7 C4 106.2(9) . . ? C9B C7 C4 114.3(8) . . ? C10B C7 C4 114.4(10) . . ? C8B C7 C8A 18.7(8) . . ? C9A C7 C8A 112.3(9) . . ? C10A C7 C8A 112.7(9) . . ? C9B C7 C8A 96.9(11) . . ? C10B C7 C8A 121.6(11) . . ? C4 C7 C8A 105.4(7) . . ? C2 C11 C26 110.7(6) . . ? O1 C12 C13 99.7(8) . . ? O2 C13 C12 102.1(8) . . ? C14 O2 C13 129.5(7) . . ? O2 C14 C15 118.3(3) . . ? O2 C14 C19 121.7(3) . . ? C15 C14 C19 120.0 . . ? F1 C15 C14 118.6(4) . . ? F1 C15 C16 121.4(4) . . ? C14 C15 C16 120.0 . . ? F2 C16 C15 118.5(4) . . ? F2 C16 C17 121.5(4) . . ? C15 C16 C17 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 I1 119.37(18) . . ? C18 C17 I1 120.63(18) . . ? F3 C18 C19 119.2(4) . . ? F3 C18 C17 120.8(4) . . ? C19 C18 C17 120.0 . . ? F4 C19 C18 121.4(3) . . ? F4 C19 C14 118.6(3) . . ? C18 C19 C14 120.0 . . ? C21 O3 C32 113.3(6) . . ? O3 C21 C22 118.0(5) . . ? O3 C21 C26 121.4(5) . . ? C22 C21 C26 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 C31 122.2(5) . . ? C23 C22 C31 117.3(5) . . ? C24 C23 C22 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 C27 120.9(4) . . ? C25 C24 C27 118.5(4) . . ? C26 C25 C24 120.0 . . ? C25 C26 C21 120.0 . . ? C25 C26 C11 117.8(5) . . ? C21 C26 C11 121.8(5) . . ? C29B C27 C28A 89.8(9) . . ? C29B C27 C30A 123.6(9) . . ? C28A C27 C30A 110.1(8) . . ? C29B C27 C28B 109.1(8) . . ? C28A C27 C28B 21.7(8) . . ? C30A C27 C28B 90.7(8) . . ? C29B C27 C30B 108.1(8) . . ? C28A C27 C30B 124.9(9) . . ? C30A C27 C30B 19.2(7) . . ? C28B C27 C30B 107.7(8) . . ? C29B C27 C24 110.7(8) . . ? C28A C27 C24 110.7(8) . . ? C30A C27 C24 110.0(8) . . ? C28B C27 C24 110.8(8) . . ? C30B C27 C24 110.3(8) . . ? C29B C27 C29A 20.6(9) . . ? C28A C27 C29A 109.4(8) . . ? C30A C27 C29A 108.7(8) . . ? C28B C27 C29A 127.0(10) . . ? C30B C27 C29A 91.0(9) . . ? C24 C27 C29A 107.8(8) . . ? C46 C31 C22 111.4(6) . . ? O3 C32 C33 109.7(7) . . ? O4 C33 C32 99.0(7) . . ? C34 O4 C33 111.3(6) . . ? O4 C34 C35 119.6(4) . . ? O4 C34 C39 120.4(4) . . ? C35 C34 C39 120.0 . . ? F5 C35 C34 119.9(4) . . ? F5 C35 C36 120.1(4) . . ? C34 C35 C36 120.0 . . ? F6 C36 C37 119.9(4) . . ? F6 C36 C35 120.1(4) . . ? C37 C36 C35 120.0 . . ? C36 C37 C38 120.0 . . ? C36 C37 I2 119.7(2) . . ? C38 C37 I2 120.3(2) . . ? F7 C38 C39 119.2(4) . . ? F7 C38 C37 120.8(4) . . ? C39 C38 C37 120.0 . . ? F8 C39 C38 119.6(4) . . ? F8 C39 C34 120.4(4) . . ? C38 C39 C34 120.0 . . ? C41 O5 C52 113.8(8) . . ? O5 C41 C42 119.9(5) . . ? O5 C41 C46 119.6(5) . . ? C42 C41 C46 120.0 . . ? C41 C42 C43 120.0 . . ? C41 C42 C51 116.0(5) . . ? C43 C42 C51 123.3(6) . . ? C42 C43 C44 120.0 . . ? C43 C44 C45 120.0 . . ? C43 C44 C47 118.9(5) . . ? C45 C44 C47 121.1(5) . . ? C44 C45 C46 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 C31 116.4(6) . . ? C41 C46 C31 123.4(6) . . ? C50A C47 C48B 126.0(10) . . ? C50A C47 C49B 83.4(10) . . ? C48B C47 C49B 109.9(9) . . ? C50A C47 C48A 110.1(8) . . ? C48B C47 C48A 21.8(8) . . ? C49B C47 C48A 126.8(11) . . ? C50A C47 C44 111.2(9) . . ? C48B C47 C44 111.2(7) . . ? C49B C47 C44 111.4(8) . . ? C48A C47 C44 110.4(7) . . ? C50A C47 C49A 107.9(9) . . ? C48B C47 C49A 88.0(9) . . ? C49B C47 C49A 26.0(10) . . ? C48A C47 C49A 108.2(9) . . ? C44 C47 C49A 108.9(8) . . ? C50A C47 C50B 26.4(9) . . ? C48B C47 C50B 108.3(8) . . ? C49B C47 C50B 108.8(8) . . ? C48A C47 C50B 88.5(9) . . ? C44 C47 C50B 107.1(9) . . ? C49A C47 C50B 131.2(10) . . ? C42 C51 C66 112.4(7) . . ? O5 C52 C53 106.0(8) . . ? O6 C53 C52 97.0(7) . . ? C54 O6 C53 123.8(6) . . ? O6 C54 C55 119.6(3) . . ? O6 C54 C59 120.4(3) . . ? C55 C54 C59 120.0 . . ? F9 C55 C56 119.5(4) . . ? F9 C55 C54 120.5(4) . . ? C56 C55 C54 120.0 . . ? F10 C56 C57 121.0(4) . . ? F10 C56 C55 119.0(4) . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C56 C57 I3 119.7(2) . . ? C58 C57 I3 120.3(2) . . ? F11 C58 C59 119.1(5) . . ? F11 C58 C57 120.9(5) . . ? C59 C58 C57 120.0 . . ? F12 C59 C58 120.3(5) . . ? F12 C59 C54 119.7(5) . . ? C58 C59 C54 120.0 . . ? C61 O7 C72B 94.8(7) . . ? C61 O7 C72C 103.5(6) . . ? C72B O7 C72C 8.8(8) . . ? C61 O7 C72A 110.7(6) . . ? C72B O7 C72A 37.9(12) . . ? C72C O7 C72A 36.1(14) . . ? C61 O7 C72D 119.3(11) . . ? C72B O7 C72D 24.6(11) . . ? C72C O7 C72D 16.3(11) . . ? C72A O7 C72D 31.0(10) . . ? O7 C61 C62 120.6(5) . . ? O7 C61 C66 118.8(5) . . ? C62 C61 C66 120.0 . . ? C63 C62 C61 120.0 . . ? C63 C62 C71 117.1(6) . . ? C61 C62 C71 122.2(6) . . ? C62 C63 C64 120.0 . . ? C63 C64 C65 120.0 . . ? C63 C64 C67 121.5(4) . . ? C65 C64 C67 117.9(4) . . ? C66 C65 C64 120.0 . . ? C65 C66 C61 120.0 . . ? C65 C66 C51 119.2(5) . . ? C61 C66 C51 119.7(5) . . ? C68A C67 C69B 95.4(10) . . ? C68A C67 C68B 13.3(9) . . ? C69B C67 C68B 106.7(9) . . ? C68A C67 C64 112.8(8) . . ? C69B C67 C64 111.9(8) . . ? C68B C67 C64 113.3(8) . . ? C68A C67 C70B 116.8(10) . . ? C69B C67 C70B 107.1(8) . . ? C68B C67 C70B 105.9(9) . . ? C64 C67 C70B 111.5(8) . . ? C68A C67 C70A 107.7(9) . . ? C69B C67 C70A 118.2(10) . . ? C68B C67 C70A 95.7(10) . . ? C64 C67 C70A 110.1(8) . . ? C70B C67 C70A 12.8(10) . . ? C68A C67 C69A 108.6(9) . . ? C69B C67 C69A 14.5(8) . . ? C68B C67 C69A 118.9(10) . . ? C64 C67 C69A 110.5(8) . . ? C70B C67 C69A 95.1(9) . . ? C70A C67 C69A 107.1(8) . . ? C6 C71 C62 117.9(8) . . ? O7 C72A C73A 106.0(8) . . ? O8A C73A C72A 103.1(11) . . ? C74A O8A C73A 111.4(7) . . ? O8A C74A C75A 119.6(4) . . ? O8A C74A C79A 120.5(4) . . ? C75A C74A C79A 120.0 . . ? F13A C75A C74A 119.7(4) . . ? F13A C75A C76A 120.3(4) . . ? C74A C75A C76A 120.0 . . ? F14A C76A C77A 120.2(4) . . ? F14A C76A C75A 119.8(4) . . ? C77A C76A C75A 120.0 . . ? C76A C77A C78A 120.0 . . ? C76A C77A I4A 119.9(3) . . ? C78A C77A I4A 120.1(3) . . ? F15A C78A C77A 120.2(4) . . ? F15A C78A C79A 119.8(4) . . ? C77A C78A C79A 120.0 . . ? F16A C79A C78A 120.2(5) . . ? F16A C79A C74A 119.8(5) . . ? C78A C79A C74A 120.0 . . ? O7 C72B C73B 113.0(8) . . ? O8B C73B C72B 106.5(7) . . ? C74B O8B C73B 116.83(9) . . ? O8B C74B C75B 120.2(2) . . ? O8B C74B C79B 119.8(2) . . ? C75B C74B C79B 120.0 . . ? F13B C75B C74B 120.4(2) . . ? F13B C75B C76B 119.6(2) . . ? C74B C75B C76B 120.0 . . ? F14B C76B C75B 119.3(2) . . ? F14B C76B C77B 120.7(2) . . ? C75B C76B C77B 120.0 . . ? C78B C77B C76B 120.0 . . ? C78B C77B I4B 120.00(16) . . ? C76B C77B I4B 120.00(16) . . ? F15B C78B C77B 120.4(2) . . ? F15B C78B C79B 119.6(2) . . ? C77B C78B C79B 120.0 . . ? F16B C79B C78B 119.2(2) . . ? F16B C79B C74B 120.8(2) . . ? C78B C79B C74B 120.0 . . ? O7 C72C C73C 106.8(9) . . ? O8C C73C C72C 104.4(9) . . ? C74C O8C C73C 108.5(6) . . ? O8C C74C C75C 120.2(4) . . ? O8C C74C C79C 119.8(4) . . ? C75C C74C C79C 120.0 . . ? F13C C75C C74C 120.0(4) . . ? F13C C75C C76C 120.0(4) . . ? C74C C75C C76C 120.0 . . ? F14C C76C C77C 120.5(4) . . ? F14C C76C C75C 119.5(4) . . ? C77C C76C C75C 120.0 . . ? C76C C77C C78C 120.0 . . ? C76C C77C I4C 120.2(3) . . ? C78C C77C I4C 119.8(3) . . ? F15C C78C C77C 120.5(4) . . ? F15C C78C C79C 119.5(4) . . ? C77C C78C C79C 120.0 . . ? F16C C79C C78C 119.8(5) . . ? F16C C79C C74C 120.2(5) . . ? C78C C79C C74C 120.0 . . ? O7 C72D C73D 108.2(12) . . ? O8D C73D C72D 108.1(10) . . ? C74D O8D C73D 134.1(13) . . ? O8D C74D C75D 119.9(3) . . ? O8D C74D C79D 120.1(3) . . ? C75D C74D C79D 120.0 . . ? F13D C75D C74D 119.6(4) . . ? F13D C75D C76D 120.4(4) . . ? C74D C75D C76D 120.0 . . ? F14D C76D C75D 120.2(4) . . ? F14D C76D C77D 119.8(4) . . ? C75D C76D C77D 120.0 . . ? C76D C77D C78D 120.0 . . ? C76D C77D I4D 119.8(3) . . ? C78D C77D I4D 120.2(3) . . ? F15D C78D C79D 120.0(5) . . ? F15D C78D C77D 120.0(5) . . ? C79D C78D C77D 120.0 . . ? F16D C79D C78D 121.1(4) . . ? F16D C79D C74D 118.9(4) . . ? C78D C79D C74D 120.0 . . ? O1E C1E C2E 119.2(5) . . ? O1E C1E C6E 120.7(4) . . ? C2E C1E C6E 120.0 . . ? C1E C2E C3E 120.0 . . ? C1E C2E C12E 120.8(5) . . ? C3E C2E C12E 119.1(5) . . ? C2E C3E C4E 120.0 . . ? C3E C4E C5E 120.0 . . ? C3E C4E C72E 120.1(5) . . ? C5E C4E C72E 119.9(5) . . ? O8E C5E C6E 119.1(5) . . ? O8E C5E C4E 120.9(5) . . ? C6E C5E C4E 120.0 . . ? C5E C6E C1E 120.0 . . ? C5E C6E C7E 120.3(4) . . ? C1E C6E C7E 119.6(4) . . ? C11E C7E C8E 118.0(5) . . ? C11E C7E C6E 118.3(6) . . ? C8E C7E C6E 123.7(4) . . ? N1E C8E C7E 123.7(5) . . ? C9E N1E C8E 117.4(7) . . ? N1E C9E C10E 123.2(7) . . ? C11E C10E C9E 118.2(6) . . ? C7E C11E C10E 119.5(6) . . ? C2E C12E C13E 116.4(7) . . ? C2E C12E C24E 109.4(5) . . ? C13E C12E C24E 112.4(6) . . ? C1E O1E C18E 115.0(6) . . ? O1E C18E O2E 113.0(8) . . ? C25E O2E C18E 117.9(7) . . ? C14E C13E C12E 110.4(6) . . ? C15E C14E C13E 112.0(10) . . ? C14E C15E C16E 109.3(10) . . ? C15E C16E C17E 110.6(14) . . ? C15F C16F C17F 109.3(11) . . ? O3E C21E C22E 122.0(5) . . ? O3E C21E C26E 117.9(5) . . ? C22E C21E C26E 120.0 . . ? C21E C22E C23E 120.0 . . ? C21E C22E C32E 118.1(5) . . ? C23E C22E C32E 121.9(5) . . ? C22E C23E C24E 120.0 . . ? C25E C24E C23E 120.0 . . ? C25E C24E C12E 120.7(5) . . ? C23E C24E C12E 119.2(5) . . ? O2E C25E C26E 120.6(5) . . ? O2E C25E C24E 119.3(5) . . ? C26E C25E C24E 120.0 . . ? C25E C26E C21E 120.0 . . ? C25E C26E C27E 118.1(4) . . ? C21E C26E C27E 120.9(4) . . ? C31E C27E C28E 116.6(7) . . ? C31E C27E C26E 120.2(6) . . ? C28E C27E C26E 123.2(6) . . ? N2E C28E C27E 124.0(7) . . ? N2E C29E C30E 124.2(8) . . ? C29E N2E C28E 116.9(8) . . ? C29E C30E C31E 117.3(7) . . ? C27E C31E C30E 121.1(8) . . ? C44E C32E C33E 119.4(8) . . ? C44E C32E C22E 108.3(7) . . ? C33E C32E C22E 108.8(5) . . ? C21E O3E C38E 118.0(7) . . ? O3E C38E O4E 115.4(8) . . ? C45E O4E C38E 119.4(7) . . ? C32E C33E C34E 110.6(6) . . ? C35E C34E C33E 114.3(7) . . ? C36E C35E C34E 118.1(10) . . ? C35E C36E C37E 113.6(11) . . ? C34F C35F C36F 111.6(13) . . ? C37F C36F C35F 111.4(14) . . ? O5E C41E C42E 120.0(5) . . ? O5E C41E C46E 119.9(4) . . ? C42E C41E C46E 120.0 . . ? C43E C42E C41E 120.0 . . ? C43E C42E C52E 122.2(4) . . ? C41E C42E C52E 117.6(4) . . ? C42E C43E C44E 120.0 . . ? C43E C44E C45E 120.0 . . ? C43E C44E C32E 118.9(5) . . ? C45E C44E C32E 121.1(5) . . ? O4E C45E C46E 119.8(5) . . ? O4E C45E C44E 120.1(5) . . ? C46E C45E C44E 120.0 . . ? C45E C46E C41E 120.0 . . ? C45E C46E C47E 121.2(4) . . ? C41E C46E C47E 118.8(4) . . ? C51E C47E C48E 117.0(5) . . ? C51E C47E C46E 121.8(6) . . ? C48E C47E C46E 121.2(4) . . ? N3E C48E C47E 123.2(5) . . ? C48E N3E C49E 119.0(7) . . ? N3E C49E C50E 121.8(7) . . ? C51E C50E C49E 117.8(6) . . ? C47E C51E C50E 121.2(7) . . ? C41E O5E C58E 117.7(6) . . ? O6E C58E O5E 113.4(8) . . ? C65E O6E C58E 118.5(7) . . ? C53E C52E C64E 116.1(7) . . ? C53E C52E C42E 110.7(7) . . ? C64E C52E C42E 105.3(6) . . ? C54E C53E C52E 113.4(7) . . ? C54E C53E C54F 13.8(11) . . ? C52E C53E C54F 103.3(13) . . ? C53E C54E C55E 110.7(8) . . ? C56E C55E C54E 111.7(10) . . ? C55E C56E C57E 111.9(12) . . ? C53E C54F C55F 99.3(18) . . ? C56F C55F C54F 126.3(14) . . ? C57F C56F C55F 110.6(11) . . ? O7E C61E C62E 121.4(5) . . ? O7E C61E C66E 118.6(5) . . ? C62E C61E C66E 120.0 . . ? C63E C62E C61E 120.0 . . ? C63E C62E C72E 120.4(5) . . ? C61E C62E C72E 119.6(5) . . ? C62E C63E C64E 120.0 . . ? C65E C64E C63E 120.0 . . ? C65E C64E C52E 120.5(5) . . ? C63E C64E C52E 119.5(5) . . ? O6E C65E C64E 122.2(5) . . ? O6E C65E C66E 117.8(5) . . ? C64E C65E C66E 120.0 . . ? C65E C66E C61E 120.0 . . ? C65E C66E C67E 119.5(4) . . ? C61E C66E C67E 120.4(4) . . ? C71E C67E C68E 118.1(6) . . ? C71E C67E C66E 120.9(6) . . ? C68E C67E C66E 120.9(6) . . ? N4E C68E C67E 121.9(7) . . ? C69E N4E C68E 119.2(8) . . ? N4E C69E C70E 122.6(8) . . ? C69E C70E C71E 118.1(7) . . ? C67E C71E C70E 120.2(7) . . ? C61E O7E C78E 115.5(6) . . ? O7E C78E O8E 114.3(8) . . ? C5E O8E C78E 119.3(6) . . ? C73E C72E C4E 116.1(7) . . ? C73E C72E C62E 112.6(6) . . ? C4E C72E C62E 106.3(6) . . ? C74E C73E C72E 112.6(7) . . ? C73E C74E C75E 113.9(9) . . ? C74E C75E C76E 112.6(11) . . ? C75E C76E C77E 112.1(13) . . ? C74F C75F C76F 112.3(10) . . ? C77F C76F C75F 111.8(12) . . ? C1SB N1S C1SA 52.8(18) . . ? N1S C1SA C2SA 178(3) . . ? N1S C1SB C2SB 165(2) . . ? N2S C3S C4S 171(2) . . ? C5SB N3S C5SA 41.0(17) . . ? N3S C5SA C6SA 161(3) . . ? N3S C5SB C6SB 155(4) . . ? C7SB N4S C7SA 32(4) . . ? N4S C7SA C8SA 169(2) . . ? N4S C7SB C8SB 154(7) . . ? N1O1 C1O1 C2O1 159(3) . . ? N1O2 C1O2 C2O2 164(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O1 C1 C2 92.6(9) . . . . ? C12 O1 C1 C6 -90.3(9) . . . . ? O1 C1 C2 C3 177.1(6) . . . . ? C6 C1 C2 C3 0.0 . . . . ? O1 C1 C2 C11 1.6(7) . . . . ? C6 C1 C2 C11 -175.5(7) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C11 C2 C3 C4 175.7(7) . . . . ? C2 C3 C4 C5 0.0 . . . . ? C2 C3 C4 C7 176.6(6) . . . . ? C3 C4 C5 C6 0.0 . . . . ? C7 C4 C5 C6 -176.3(7) . . . . ? C4 C5 C6 C1 0.0 . . . . ? C4 C5 C6 C71 -179.0(7) . . . . ? O1 C1 C6 C5 -177.0(7) . . . . ? C2 C1 C6 C5 0.0 . . . . ? O1 C1 C6 C71 2.0(8) . . . . ? C2 C1 C6 C71 179.0(7) . . . . ? C5 C4 C7 C8B -143.2(8) . . . . ? C3 C4 C7 C8B 40.4(9) . . . . ? C5 C4 C7 C9A -7.4(9) . . . . ? C3 C4 C7 C9A 176.1(7) . . . . ? C5 C4 C7 C10A 113.7(9) . . . . ? C3 C4 C7 C10A -62.7(9) . . . . ? C5 C4 C7 C9B -21.5(10) . . . . ? C3 C4 C7 C9B 162.1(9) . . . . ? C5 C4 C7 C10B 97.2(9) . . . . ? C3 C4 C7 C10B -79.2(9) . . . . ? C5 C4 C7 C8A -126.6(7) . . . . ? C3 C4 C7 C8A 57.0(8) . . . . ? C1 C2 C11 C26 83.1(8) . . . . ? C3 C2 C11 C26 -92.5(7) . . . . ? C1 O1 C12 C13 -174.2(8) . . . . ? O1 C12 C13 O2 -147.2(10) . . . . ? C12 C13 O2 C14 -100.7(10) . . . . ? C13 O2 C14 C15 -123.7(7) . . . . ? C13 O2 C14 C19 56.4(8) . . . . ? O2 C14 C15 F1 0.10(19) . . . . ? C19 C14 C15 F1 179.99(14) . . . . ? O2 C14 C15 C16 -179.89(14) . . . . ? C19 C14 C15 C16 0.0 . . . . ? F1 C15 C16 F2 0.03(19) . . . . ? C14 C15 C16 F2 -179.98(14) . . . . ? F1 C15 C16 C17 -179.99(14) . . . . ? C14 C15 C16 C17 0.0 . . . . ? F2 C16 C17 C18 179.98(14) . . . . ? C15 C16 C17 C18 0.0 . . . . ? F2 C16 C17 I1 -0.11(16) . . . . ? C15 C16 C17 I1 179.91(8) . . . . ? C16 C17 C18 F3 -179.96(14) . . . . ? I1 C17 C18 F3 0.13(16) . . . . ? C16 C17 C18 C19 0.0 . . . . ? I1 C17 C18 C19 -179.91(9) . . . . ? F3 C18 C19 F4 -0.04(19) . . . . ? C17 C18 C19 F4 180.00(14) . . . . ? F3 C18 C19 C14 179.96(14) . . . . ? C17 C18 C19 C14 0.0 . . . . ? O2 C14 C19 F4 -0.1(2) . . . . ? C15 C14 C19 F4 180.00(14) . . . . ? O2 C14 C19 C18 179.89(14) . . . . ? C15 C14 C19 C18 0.0 . . . . ? C32 O3 C21 C22 89.9(8) . . . . ? C32 O3 C21 C26 -81.8(8) . . . . ? O3 C21 C22 C23 -171.8(5) . . . . ? C26 C21 C22 C23 0.0 . . . . ? O3 C21 C22 C31 16.6(7) . . . . ? C26 C21 C22 C31 -171.6(6) . . . . ? C21 C22 C23 C24 0.0 . . . . ? C31 C22 C23 C24 172.0(6) . . . . ? C22 C23 C24 C25 0.0 . . . . ? C22 C23 C24 C27 171.4(5) . . . . ? C23 C24 C25 C26 0.0 . . . . ? C27 C24 C25 C26 -171.6(5) . . . . ? C24 C25 C26 C21 0.0 . . . . ? C24 C25 C26 C11 -173.3(6) . . . . ? O3 C21 C26 C25 171.6(5) . . . . ? C22 C21 C26 C25 0.0 . . . . ? O3 C21 C26 C11 -15.4(7) . . . . ? C22 C21 C26 C11 173.1(6) . . . . ? C2 C11 C26 C25 69.2(8) . . . . ? C2 C11 C26 C21 -104.0(7) . . . . ? C23 C24 C27 C29B -88.3(7) . . . . ? C25 C24 C27 C29B 83.2(8) . . . . ? C23 C24 C27 C28A 9.7(8) . . . . ? C25 C24 C27 C28A -178.8(7) . . . . ? C23 C24 C27 C30A 131.7(6) . . . . ? C25 C24 C27 C30A -56.8(7) . . . . ? C23 C24 C27 C28B 32.9(8) . . . . ? C25 C24 C27 C28B -155.5(7) . . . . ? C23 C24 C27 C30B 152.1(6) . . . . ? C25 C24 C27 C30B -36.4(7) . . . . ? C23 C24 C27 C29A -109.9(8) . . . . ? C25 C24 C27 C29A 61.6(8) . . . . ? C21 C22 C31 C46 95.6(8) . . . . ? C23 C22 C31 C46 -76.2(8) . . . . ? C21 O3 C32 C33 -174.6(10) . . . . ? O3 C32 C33 O4 170.0(9) . . . . ? C32 C33 O4 C34 -174.6(8) . . . . ? C33 O4 C34 C35 135.6(7) . . . . ? C33 O4 C34 C39 -44.5(8) . . . . ? O4 C34 C35 F5 -0.09(19) . . . . ? C39 C34 C35 F5 180.00(14) . . . . ? O4 C34 C35 C36 179.91(13) . . . . ? C39 C34 C35 C36 0.0 . . . . ? F5 C35 C36 F6 -0.01(19) . . . . ? C34 C35 C36 F6 179.99(14) . . . . ? F5 C35 C36 C37 180.00(14) . . . . ? C34 C35 C36 C37 0.0 . . . . ? F6 C36 C37 C38 -179.99(14) . . . . ? C35 C36 C37 C38 0.0 . . . . ? F6 C36 C37 I2 0.05(15) . . . . ? C35 C36 C37 I2 -179.96(8) . . . . ? C36 C37 C38 F7 179.96(14) . . . . ? I2 C37 C38 F7 -0.08(15) . . . . ? C36 C37 C38 C39 0.0 . . . . ? I2 C37 C38 C39 179.96(8) . . . . ? F7 C38 C39 F8 0.06(19) . . . . ? C37 C38 C39 F8 -179.98(14) . . . . ? F7 C38 C39 C34 -179.96(14) . . . . ? C37 C38 C39 C34 0.0 . . . . ? O4 C34 C39 F8 0.07(19) . . . . ? C35 C34 C39 F8 179.98(14) . . . . ? O4 C34 C39 C38 -179.91(14) . . . . ? C35 C34 C39 C38 0.0 . . . . ? C52 O5 C41 C42 114.7(6) . . . . ? C52 O5 C41 C46 -72.7(7) . . . . ? O5 C41 C42 C43 172.6(6) . . . . ? C46 C41 C42 C43 0.0 . . . . ? O5 C41 C42 C51 2.1(6) . . . . ? C46 C41 C42 C51 -170.5(6) . . . . ? C41 C42 C43 C44 0.0 . . . . ? C51 C42 C43 C44 169.8(6) . . . . ? C42 C43 C44 C45 0.0 . . . . ? C42 C43 C44 C47 176.6(6) . . . . ? C43 C44 C45 C46 0.0 . . . . ? C47 C44 C45 C46 -176.5(6) . . . . ? C44 C45 C46 C41 0.0 . . . . ? C44 C45 C46 C31 -174.2(6) . . . . ? O5 C41 C46 C45 -172.7(6) . . . . ? C42 C41 C46 C45 0.0 . . . . ? O5 C41 C46 C31 1.1(7) . . . . ? C42 C41 C46 C31 173.8(6) . . . . ? C22 C31 C46 C45 84.8(7) . . . . ? C22 C31 C46 C41 -89.2(8) . . . . ? C43 C44 C47 C50A -107.1(8) . . . . ? C45 C44 C47 C50A 69.5(9) . . . . ? C43 C44 C47 C48B 38.8(8) . . . . ? C45 C44 C47 C48B -144.7(7) . . . . ? C43 C44 C47 C49B 161.8(8) . . . . ? C45 C44 C47 C49B -21.7(9) . . . . ? C43 C44 C47 C48A 15.4(8) . . . . ? C45 C44 C47 C48A -168.0(7) . . . . ? C43 C44 C47 C49A 134.1(9) . . . . ? C45 C44 C47 C49A -49.3(9) . . . . ? C43 C44 C47 C50B -79.4(8) . . . . ? C45 C44 C47 C50B 97.1(8) . . . . ? C41 C42 C51 C66 97.9(7) . . . . ? C43 C42 C51 C66 -72.3(8) . . . . ? C41 O5 C52 C53 -117.6(9) . . . . ? O5 C52 C53 O6 176.5(9) . . . . ? C52 C53 O6 C54 162.7(7) . . . . ? C53 O6 C54 C55 66.6(8) . . . . ? C53 O6 C54 C59 -113.6(8) . . . . ? O6 C54 C55 F9 -0.37(19) . . . . ? C59 C54 C55 F9 179.86(14) . . . . ? O6 C54 C55 C56 179.78(13) . . . . ? C59 C54 C55 C56 0.0 . . . . ? F9 C55 C56 F10 0.23(19) . . . . ? C54 C55 C56 F10 -179.92(14) . . . . ? F9 C55 C56 C57 -179.86(14) . . . . ? C54 C55 C56 C57 0.0 . . . . ? F10 C56 C57 C58 179.92(14) . . . . ? C55 C56 C57 C58 0.0 . . . . ? F10 C56 C57 I3 -0.01(15) . . . . ? C55 C56 C57 I3 -179.93(8) . . . . ? C56 C57 C58 F11 179.97(14) . . . . ? I3 C57 C58 F11 -0.10(15) . . . . ? C56 C57 C58 C59 0.0 . . . . ? I3 C57 C58 C59 179.93(8) . . . . ? F11 C58 C59 F12 -0.01(19) . . . . ? C57 C58 C59 F12 179.97(14) . . . . ? F11 C58 C59 C54 -179.97(14) . . . . ? C57 C58 C59 C54 0.0 . . . . ? O6 C54 C59 F12 0.26(19) . . . . ? C55 C54 C59 F12 -179.97(14) . . . . ? O6 C54 C59 C58 -179.77(14) . . . . ? C55 C54 C59 C58 0.0 . . . . ? C72B O7 C61 C62 86.9(9) . . . . ? C72C O7 C61 C62 85.2(10) . . . . ? C72A O7 C61 C62 122.4(12) . . . . ? C72D O7 C61 C62 89.4(8) . . . . ? C72B O7 C61 C66 -84.5(9) . . . . ? C72C O7 C61 C66 -86.1(10) . . . . ? C72A O7 C61 C66 -49.0(13) . . . . ? C72D O7 C61 C66 -81.9(9) . . . . ? O7 C61 C62 C63 -171.3(5) . . . . ? C66 C61 C62 C63 0.0 . . . . ? O7 C61 C62 C71 18.2(8) . . . . ? C66 C61 C62 C71 -170.6(8) . . . . ? C61 C62 C63 C64 0.0 . . . . ? C71 C62 C63 C64 171.0(7) . . . . ? C62 C63 C64 C65 0.0 . . . . ? C62 C63 C64 C67 171.2(5) . . . . ? C63 C64 C65 C66 0.0 . . . . ? C67 C64 C65 C66 -171.5(5) . . . . ? C64 C65 C66 C61 0.0 . . . . ? C64 C65 C66 C51 -167.8(7) . . . . ? O7 C61 C66 C65 171.4(5) . . . . ? C62 C61 C66 C65 0.0 . . . . ? O7 C61 C66 C51 -20.9(7) . . . . ? C62 C61 C66 C51 167.7(7) . . . . ? C42 C51 C66 C65 64.8(8) . . . . ? C42 C51 C66 C61 -103.0(8) . . . . ? C63 C64 C67 C68A 17.1(9) . . . . ? C65 C64 C67 C68A -171.5(8) . . . . ? C63 C64 C67 C69B 123.3(7) . . . . ? C65 C64 C67 C69B -65.3(8) . . . . ? C63 C64 C67 C68B 2.6(9) . . . . ? C65 C64 C67 C68B 174.0(8) . . . . ? C63 C64 C67 C70B -116.7(9) . . . . ? C65 C64 C67 C70B 54.6(9) . . . . ? C63 C64 C67 C70A -103.1(8) . . . . ? C65 C64 C67 C70A 68.2(9) . . . . ? C63 C64 C67 C69A 138.8(7) . . . . ? C65 C64 C67 C69A -49.8(8) . . . . ? C5 C6 C71 C62 98.6(9) . . . . ? C1 C6 C71 C62 -80.4(10) . . . . ? C63 C62 C71 C6 -76.1(10) . . . . ? C61 C62 C71 C6 94.7(10) . . . . ? C61 O7 C72A C73A -166.0(12) . . . . ? C72B O7 C72A C73A -96(2) . . . . ? C72C O7 C72A C73A -81.4(16) . . . . ? C72D O7 C72A C73A -53(2) . . . . ? O7 C72A C73A O8A 117.3(15) . . . . ? C72A C73A O8A C74A 167.9(8) . . . . ? C73A O8A C74A C75A 158.5(7) . . . . ? C73A O8A C74A C79A -21.5(7) . . . . ? O8A C74A C75A F13A -0.02(19) . . . . ? C79A C74A C75A F13A 180.00(14) . . . . ? O8A C74A C75A C76A 179.98(14) . . . . ? C79A C74A C75A C76A 0.0 . . . . ? F13A C75A C76A F14A -0.01(19) . . . . ? C74A C75A C76A F14A 179.99(14) . . . . ? F13A C75A C76A C77A 180.00(14) . . . . ? C74A C75A C76A C77A 0.0 . . . . ? F14A C76A C77A C78A -179.99(14) . . . . ? C75A C76A C77A C78A 0.0 . . . . ? F14A C76A C77A I4A 0.02(16) . . . . ? C75A C76A C77A I4A -179.99(9) . . . . ? C76A C77A C78A F15A 179.98(14) . . . . ? I4A C77A C78A F15A -0.04(16) . . . . ? C76A C77A C78A C79A 0.0 . . . . ? I4A C77A C78A C79A 179.99(9) . . . . ? F15A C78A C79A F16A 0.0(2) . . . . ? C77A C78A C79A F16A -179.99(14) . . . . ? F15A C78A C79A C74A -179.98(14) . . . . ? C77A C78A C79A C74A 0.0 . . . . ? O8A C74A C79A F16A 0.0(2) . . . . ? C75A C74A C79A F16A 179.99(14) . . . . ? O8A C74A C79A C78A -179.98(14) . . . . ? C75A C74A C79A C78A 0.0 . . . . ? C61 O7 C72B C73B 148.1(12) . . . . ? C72C O7 C72B C73B -43(6) . . . . ? C72A O7 C72B C73B 30.2(9) . . . . ? C72D O7 C72B C73B -26.6(13) . . . . ? O7 C72B C73B O8B 142.3(11) . . . . ? C72B C73B O8B C74B -95.2(6) . . . . ? C73B O8B C74B C75B -111.25(10) . . . . ? C73B O8B C74B C79B 68.74(10) . . . . ? O8B C74B C75B F13B -0.01(8) . . . . ? C79B C74B C75B F13B 180.00(10) . . . . ? O8B C74B C75B C76B 179.99(9) . . . . ? C79B C74B C75B C76B 0.0 . . . . ? F13B C75B C76B F14B 0.00(7) . . . . ? C74B C75B C76B F14B 180.00(10) . . . . ? F13B C75B C76B C77B 180.00(10) . . . . ? C74B C75B C76B C77B 0.0 . . . . ? F14B C76B C77B C78B 180.00(10) . . . . ? C75B C76B C77B C78B 0.0 . . . . ? F14B C76B C77B I4B 0.01(7) . . . . ? C75B C76B C77B I4B 180.00(7) . . . . ? C76B C77B C78B F15B 180.00(9) . . . . ? I4B C77B C78B F15B -0.01(7) . . . . ? C76B C77B C78B C79B 0.0 . . . . ? I4B C77B C78B C79B 180.00(7) . . . . ? F15B C78B C79B F16B 0.00(7) . . . . ? C77B C78B C79B F16B 179.99(10) . . . . ? F15B C78B C79B C74B 180.00(9) . . . . ? C77B C78B C79B C74B 0.0 . . . . ? O8B C74B C79B F16B 0.01(7) . . . . ? C75B C74B C79B F16B -179.99(10) . . . . ? O8B C74B C79B C78B -179.99(9) . . . . ? C75B C74B C79B C78B 0.0 . . . . ? C61 O7 C72C C73C -170.5(11) . . . . ? C72B O7 C72C C73C 179(100) . . . . ? C72A O7 C72C C73C 82.8(15) . . . . ? C72D O7 C72C C73C 23(3) . . . . ? O7 C72C C73C O8C -117.2(14) . . . . ? C72C C73C O8C C74C -170.4(10) . . . . ? C73C O8C C74C C75C 19.1(10) . . . . ? C73C O8C C74C C79C -160.9(9) . . . . ? O8C C74C C75C F13C 0.0(2) . . . . ? C79C C74C C75C F13C -179.99(14) . . . . ? O8C C74C C75C C76C 180.00(14) . . . . ? C79C C74C C75C C76C 0.0 . . . . ? F13C C75C C76C F14C 0.0(2) . . . . ? C74C C75C C76C F14C 180.00(14) . . . . ? F13C C75C C76C C77C 179.99(14) . . . . ? C74C C75C C76C C77C 0.0 . . . . ? F14C C76C C77C C78C 180.00(14) . . . . ? C75C C76C C77C C78C 0.0 . . . . ? F14C C76C C77C I4C -0.01(17) . . . . ? C75C C76C C77C I4C 179.99(9) . . . . ? C76C C77C C78C F15C 180.00(15) . . . . ? I4C C77C C78C F15C 0.01(17) . . . . ? C76C C77C C78C C79C 0.0 . . . . ? I4C C77C C78C C79C -179.99(9) . . . . ? F15C C78C C79C F16C 0.0(2) . . . . ? C77C C78C C79C F16C 179.99(14) . . . . ? F15C C78C C79C C74C 180.00(14) . . . . ? C77C C78C C79C C74C 0.0 . . . . ? O8C C74C C79C F16C 0.0(2) . . . . ? C75C C74C C79C F16C 180.00(15) . . . . ? O8C C74C C79C C78C 180.00(14) . . . . ? C75C C74C C79C C78C 0.0 . . . . ? C61 O7 C72D C73D -57.0(14) . . . . ? C72B O7 C72D C73D -51(2) . . . . ? C72C O7 C72D C73D -42(3) . . . . ? C72A O7 C72D C73D -138(3) . . . . ? O7 C72D C73D O8D -87.9(19) . . . . ? C72D C73D O8D C74D -67.6(18) . . . . ? C73D O8D C74D C75D -11.2(9) . . . . ? C73D O8D C74D C79D 168.8(9) . . . . ? O8D C74D C75D F13D 0.0(2) . . . . ? C79D C74D C75D F13D -179.98(14) . . . . ? O8D C74D C75D C76D -179.98(14) . . . . ? C79D C74D C75D C76D 0.0 . . . . ? F13D C75D C76D F14D 0.0(2) . . . . ? C74D C75D C76D F14D 180.00(14) . . . . ? F13D C75D C76D C77D 179.98(14) . . . . ? C74D C75D C76D C77D 0.0 . . . . ? F14D C76D C77D C78D 180.00(14) . . . . ? C75D C76D C77D C78D 0.0 . . . . ? F14D C76D C77D I4D 0.00(17) . . . . ? C75D C76D C77D I4D 179.99(9) . . . . ? C76D C77D C78D F15D -179.99(14) . . . . ? I4D C77D C78D F15D 0.01(17) . . . . ? C76D C77D C78D C79D 0.0 . . . . ? I4D C77D C78D C79D -179.99(9) . . . . ? F15D C78D C79D F16D 0.0(2) . . . . ? C77D C78D C79D F16D -179.99(15) . . . . ? F15D C78D C79D C74D 179.99(14) . . . . ? C77D C78D C79D C74D 0.0 . . . . ? O8D C74D C79D F16D 0.0(2) . . . . ? C75D C74D C79D F16D 179.99(14) . . . . ? O8D C74D C79D C78D 179.98(14) . . . . ? C75D C74D C79D C78D 0.0 . . . . ? O1E C1E C2E C3E 175.0(5) . . . . ? C6E C1E C2E C3E 0.0 . . . . ? O1E C1E C2E C12E -9.2(6) . . . . ? C6E C1E C2E C12E 175.8(6) . . . . ? C1E C2E C3E C4E 0.0 . . . . ? C12E C2E C3E C4E -175.9(6) . . . . ? C2E C3E C4E C5E 0.0 . . . . ? C2E C3E C4E C72E 179.2(5) . . . . ? C3E C4E C5E O8E -177.8(6) . . . . ? C72E C4E C5E O8E 3.0(6) . . . . ? C3E C4E C5E C6E 0.0 . . . . ? C72E C4E C5E C6E -179.2(5) . . . . ? O8E C5E C6E C1E 177.8(6) . . . . ? C4E C5E C6E C1E 0.0 . . . . ? O8E C5E C6E C7E 0.8(5) . . . . ? C4E C5E C6E C7E -177.0(5) . . . . ? O1E C1E C6E C5E -174.9(5) . . . . ? C2E C1E C6E C5E 0.0 . . . . ? O1E C1E C6E C7E 2.2(6) . . . . ? C2E C1E C6E C7E 177.1(5) . . . . ? C5E C6E C7E C11E 115.3(4) . . . . ? C1E C6E C7E C11E -61.8(6) . . . . ? C5E C6E C7E C8E -66.4(4) . . . . ? C1E C6E C7E C8E 116.6(4) . . . . ? C11E C7E C8E N1E 0.2(3) . . . . ? C6E C7E C8E N1E -178.2(4) . . . . ? C7E C8E N1E C9E 0.0(3) . . . . ? C8E N1E C9E C10E 0.1(6) . . . . ? N1E C9E C10E C11E -0.4(8) . . . . ? C8E C7E C11E C10E -0.4(6) . . . . ? C6E C7E C11E C10E 178.0(5) . . . . ? C9E C10E C11E C7E 0.5(7) . . . . ? C1E C2E C12E C13E 150.0(5) . . . . ? C3E C2E C12E C13E -34.1(7) . . . . ? C1E C2E C12E C24E -81.2(7) . . . . ? C3E C2E C12E C24E 94.7(6) . . . . ? C2E C1E O1E C18E 84.8(7) . . . . ? C6E C1E O1E C18E -100.3(7) . . . . ? C1E O1E C18E O2E -95.3(9) . . . . ? O1E C18E O2E C25E 95.1(9) . . . . ? C2E C12E C13E C14E -168.4(6) . . . . ? C24E C12E C13E C14E 64.3(8) . . . . ? C12E C13E C14E C15E 162.2(7) . . . . ? C13E C14E C15E C16E 78.4(16) . . . . ? C14E C15E C16E C17E 87(4) . . . . ? O3E C21E C22E C23E -177.9(6) . . . . ? C26E C21E C22E C23E 0.0 . . . . ? O3E C21E C22E C32E 0.0(7) . . . . ? C26E C21E C22E C32E 177.9(6) . . . . ? C21E C22E C23E C24E 0.0 . . . . ? C32E C22E C23E C24E -177.8(7) . . . . ? C22E C23E C24E C25E 0.0 . . . . ? C22E C23E C24E C12E 176.5(6) . . . . ? C2E C12E C24E C25E 85.5(7) . . . . ? C13E C12E C24E C25E -143.5(5) . . . . ? C2E C12E C24E C23E -90.9(6) . . . . ? C13E C12E C24E C23E 40.0(8) . . . . ? C18E O2E C25E C26E 98.9(7) . . . . ? C18E O2E C25E C24E -78.9(8) . . . . ? C23E C24E C25E O2E 177.8(7) . . . . ? C12E C24E C25E O2E 1.3(7) . . . . ? C23E C24E C25E C26E 0.0 . . . . ? C12E C24E C25E C26E -176.5(6) . . . . ? O2E C25E C26E C21E -177.8(7) . . . . ? C24E C25E C26E C21E 0.0 . . . . ? O2E C25E C26E C27E 13.6(6) . . . . ? C24E C25E C26E C27E -168.6(6) . . . . ? O3E C21E C26E C25E 178.0(5) . . . . ? C22E C21E C26E C25E 0.0 . . . . ? O3E C21E C26E C27E -13.7(6) . . . . ? C22E C21E C26E C27E 168.3(6) . . . . ? C25E C26E C27E C31E 105.0(5) . . . . ? C21E C26E C27E C31E -63.5(6) . . . . ? C25E C26E C27E C28E -75.5(4) . . . . ? C21E C26E C27E C28E 115.9(4) . . . . ? C31E C27E C28E N2E 0.1(3) . . . . ? C26E C27E C28E N2E -179.4(4) . . . . ? C30E C29E N2E C28E 0.0(6) . . . . ? C27E C28E N2E C29E 0.0(3) . . . . ? N2E C29E C30E C31E -0.1(8) . . . . ? C28E C27E C31E C30E -0.1(6) . . . . ? C26E C27E C31E C30E 179.3(5) . . . . ? C29E C30E C31E C27E 0.2(7) . . . . ? C21E C22E C32E C44E -88.1(7) . . . . ? C23E C22E C32E C44E 89.8(6) . . . . ? C21E C22E C32E C33E 140.8(6) . . . . ? C23E C22E C32E C33E -41.4(9) . . . . ? C22E C21E O3E C38E 76.4(8) . . . . ? C26E C21E O3E C38E -101.6(7) . . . . ? C21E O3E C38E O4E -91.8(10) . . . . ? O3E C38E O4E C45E 91.0(11) . . . . ? C44E C32E C33E C34E 66.2(11) . . . . ? C22E C32E C33E C34E -168.9(8) . . . . ? C32E C33E C34E C35E 178.0(9) . . . . ? C33E C34E C35E C36E 55.7(14) . . . . ? C34E C35E C36E C37E 75.5(18) . . . . ? C34F C35F C36F C37F 145(10) . . . . ? O5E C41E C42E C43E 176.3(5) . . . . ? C46E C41E C42E C43E 0.0 . . . . ? O5E C41E C42E C52E -8.6(6) . . . . ? C46E C41E C42E C52E 175.2(6) . . . . ? C41E C42E C43E C44E 0.0 . . . . ? C52E C42E C43E C44E -174.9(6) . . . . ? C42E C43E C44E C45E 0.0 . . . . ? C42E C43E C44E C32E -177.4(6) . . . . ? C33E C32E C44E C43E 29.3(9) . . . . ? C22E C32E C44E C43E -95.9(6) . . . . ? C33E C32E C44E C45E -148.1(6) . . . . ? C22E C32E C44E C45E 86.8(7) . . . . ? C38E O4E C45E C46E 106.8(8) . . . . ? C38E O4E C45E C44E -76.5(8) . . . . ? C43E C44E C45E O4E -176.6(6) . . . . ? C32E C44E C45E O4E 0.7(6) . . . . ? C43E C44E C45E C46E 0.0 . . . . ? C32E C44E C45E C46E 177.3(6) . . . . ? O4E C45E C46E C41E 176.6(6) . . . . ? C44E C45E C46E C41E 0.0 . . . . ? O4E C45E C46E C47E -3.3(6) . . . . ? C44E C45E C46E C47E -180.0(5) . . . . ? O5E C41E C46E C45E -176.3(5) . . . . ? C42E C41E C46E C45E 0.0 . . . . ? O5E C41E C46E C47E 3.7(6) . . . . ? C42E C41E C46E C47E 180.0(5) . . . . ? C45E C46E C47E C51E 119.5(4) . . . . ? C41E C46E C47E C51E -60.4(5) . . . . ? C45E C46E C47E C48E -61.5(4) . . . . ? C41E C46E C47E C48E 118.5(4) . . . . ? C51E C47E C48E N3E 0.2(3) . . . . ? C46E C47E C48E N3E -178.8(4) . . . . ? C47E C48E N3E C49E -0.3(3) . . . . ? C48E N3E C49E C50E 1.0(6) . . . . ? N3E C49E C50E C51E -1.6(8) . . . . ? C48E C47E C51E C50E -0.8(6) . . . . ? C46E C47E C51E C50E 178.2(5) . . . . ? C49E C50E C51E C47E 1.5(7) . . . . ? C42E C41E O5E C58E 88.2(7) . . . . ? C46E C41E O5E C58E -95.5(7) . . . . ? C41E O5E C58E O6E -92.7(9) . . . . ? O5E C58E O6E C65E 86.4(9) . . . . ? C43E C42E C52E C53E -33.8(8) . . . . ? C41E C42E C52E C53E 151.2(5) . . . . ? C43E C42E C52E C64E 92.4(6) . . . . ? C41E C42E C52E C64E -82.6(6) . . . . ? C64E C52E C53E C54E 58.5(10) . . . . ? C42E C52E C53E C54E 178.4(7) . . . . ? C64E C52E C53E C54F 68.4(13) . . . . ? C42E C52E C53E C54F -171.6(11) . . . . ? C52E C53E C54E C55E -175.7(8) . . . . ? C54F C53E C54E C55E 139(5) . . . . ? C53E C54E C55E C56E 171.5(10) . . . . ? C54E C55E C56E C57E 55(2) . . . . ? C54E C53E C54F C55F -53(4) . . . . ? C52E C53E C54F C55F 168.7(11) . . . . ? C53E C54F C55F C56F 51(3) . . . . ? C54F C55F C56F C57F -143(3) . . . . ? O7E C61E C62E C63E 177.9(5) . . . . ? C66E C61E C62E C63E 0.0 . . . . ? O7E C61E C62E C72E -1.9(7) . . . . ? C66E C61E C62E C72E -179.7(7) . . . . ? C61E C62E C63E C64E 0.0 . . . . ? C72E C62E C63E C64E 179.7(7) . . . . ? C62E C63E C64E C65E 0.0 . . . . ? C62E C63E C64E C52E -179.7(6) . . . . ? C53E C52E C64E C65E -149.6(6) . . . . ? C42E C52E C64E C65E 87.6(6) . . . . ? C53E C52E C64E C63E 30.1(10) . . . . ? C42E C52E C64E C63E -92.7(6) . . . . ? C58E O6E C65E C64E -77.7(8) . . . . ? C58E O6E C65E C66E 104.1(7) . . . . ? C63E C64E C65E O6E -178.1(7) . . . . ? C52E C64E C65E O6E 1.5(7) . . . . ? C63E C64E C65E C66E 0.0 . . . . ? C52E C64E C65E C66E 179.7(7) . . . . ? O6E C65E C66E C61E 178.2(7) . . . . ? C64E C65E C66E C61E 0.0 . . . . ? O6E C65E C66E C67E 2.1(6) . . . . ? C64E C65E C66E C67E -176.1(6) . . . . ? O7E C61E C66E C65E -177.9(5) . . . . ? C62E C61E C66E C65E 0.0 . . . . ? O7E C61E C66E C67E -1.8(6) . . . . ? C62E C61E C66E C67E 176.1(6) . . . . ? C65E C66E C67E C71E 111.9(4) . . . . ? C61E C66E C67E C71E -64.2(6) . . . . ? C65E C66E C67E C68E -71.4(4) . . . . ? C61E C66E C67E C68E 112.5(4) . . . . ? C71E C67E C68E N4E 0.2(3) . . . . ? C66E C67E C68E N4E -176.7(4) . . . . ? C67E C68E N4E C69E 0.0(3) . . . . ? C68E N4E C69E C70E 0.0(6) . . . . ? N4E C69E C70E C71E -0.2(8) . . . . ? C68E C67E C71E C70E -0.4(6) . . . . ? C66E C67E C71E C70E 176.5(5) . . . . ? C69E C70E C71E C67E 0.4(7) . . . . ? C62E C61E O7E C78E 81.0(8) . . . . ? C66E C61E O7E C78E -101.1(8) . . . . ? C61E O7E C78E O8E -92.8(9) . . . . ? C6E C5E O8E C78E 103.7(7) . . . . ? C4E C5E O8E C78E -78.5(8) . . . . ? O7E C78E O8E C5E 91.9(9) . . . . ? C3E C4E C72E C73E 31.0(8) . . . . ? C5E C4E C72E C73E -149.7(6) . . . . ? C3E C4E C72E C62E -95.1(6) . . . . ? C5E C4E C72E C62E 84.2(7) . . . . ? C63E C62E C72E C73E -35.0(9) . . . . ? C61E C62E C72E C73E 144.7(7) . . . . ? C63E C62E C72E C4E 93.2(6) . . . . ? C61E C62E C72E C4E -87.1(7) . . . . ? C4E C72E C73E C74E 61.9(14) . . . . ? C62E C72E C73E C74E -175.2(12) . . . . ? C72E C73E C74E C75E -167.3(15) . . . . ? C73E C74E C75E C76E 2(3) . . . . ? C74E C75E C76E C77E -123(3) . . . . ? C74F C75F C76F C77F 56(2) . . . . ? C1SB N1S C1SA C2SA -35(35) . . . . ? C1SA N1S C1SB C2SB 135(13) . . . . ? C5SB N3S C5SA C6SA 47(6) . . . . ? C5SA N3S C5SB C6SB 71(6) . . . . ? C7SB N4S C7SA C8SA -105(22) . . . . ? C7SA N4S C7SB C8SB 166(17) . . . . ? _diffrn_measured_fraction_theta_max 0.828 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.925 _refine_diff_density_max 2.458 _refine_diff_density_min -2.189 _refine_diff_density_rms 0.257