# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Chuan-Feng Chen' _publ_contact_author_name 'Chuan-Feng Chen' _publ_contact_author_email cchen@iccas.ac.cn data_sa92 _database_code_depnum_ccdc_archive 'CCDC 742049' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H30 N10' _chemical_formula_weight 818.88 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' _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 17.478(4) _cell_length_b 20.112(4) _cell_length_c 22.165(4) _cell_angle_alpha 65.87(3) _cell_angle_beta 80.27(3) _cell_angle_gamma 79.76(3) _cell_volume 6957(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 18430 _cell_measurement_theta_min 1.12 _cell_measurement_theta_max 25.00 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.782 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 0.048 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9754 _exptl_absorpt_correction_T_max 0.9933 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71363 _diffrn_reflns_av_R_equivalents 0.0679 _diffrn_reflns_av_sigmaI/netI 0.0861 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 24486 _reflns_number_gt 14868 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _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^)+(0.1023P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24486 _refine_ls_number_parameters 1153 _refine_ls_number_restraints 384 _refine_ls_R_factor_all 0.0988 _refine_ls_R_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.1946 _refine_ls_wR_factor_gt 0.1775 _refine_ls_goodness_of_fit_ref 0.921 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.37954(10) 0.43070(10) 0.38964(10) 0.0338(5) Uani 1 1 d U . . N2 N 0.51197(11) 0.43044(11) 0.39052(11) 0.0416(5) Uani 1 1 d U . . H2A H 0.5586 0.4051 0.3917 0.050 Uiso 1 1 calc R . . N3 N 0.24682(11) 0.43342(11) 0.38915(11) 0.0413(5) Uani 1 1 d U . . H3A H 0.2085 0.4133 0.3847 0.050 Uiso 1 1 calc R . . N4 N 0.61418(12) 0.27223(13) 0.37731(13) 0.0559(7) Uani 1 1 d U . . N5 N 0.21338(13) 0.27588(14) 0.37170(17) 0.0748(9) Uani 1 1 d U . . N6 N 0.41122(11) 0.86543(12) 0.11462(10) 0.0395(5) Uani 1 1 d U . . N7 N 0.27916(11) 0.85572(13) 0.12182(10) 0.0429(5) Uani 1 1 d U . . H7A H 0.2388 0.8650 0.0994 0.052 Uiso 1 1 calc R . . N8 N 0.54105(11) 0.87438(12) 0.11115(10) 0.0432(5) Uani 1 1 d U . . H8A H 0.5844 0.8915 0.0878 0.052 Uiso 1 1 calc R . . N9 N 0.22435(14) 0.92072(18) -0.03793(13) 0.0755(9) Uani 1 1 d U . . N10 N 0.62148(13) 0.94148(14) -0.05661(12) 0.0558(6) Uani 1 1 d U . . N11 N 0.06590(11) 1.05714(12) 0.07869(9) 0.0362(5) Uani 1 1 d U . . N12 N 0.19815(11) 1.04691(12) 0.08747(10) 0.0418(5) Uani 1 1 d U . . H12A H 0.2458 1.0536 0.0675 0.050 Uiso 1 1 calc R . . N13 N -0.06678(11) 1.06540(12) 0.07344(9) 0.0408(5) Uani 1 1 d U . . H13A H -0.1046 1.0790 0.0477 0.049 Uiso 1 1 calc R . . N14 N 0.29645(14) 1.10508(19) -0.07506(12) 0.0843(10) Uani 1 1 d U . . N15 N -0.10296(13) 1.12066(14) -0.08960(11) 0.0537(6) Uani 1 1 d U . . N16 N -0.07823(10) 1.23390(10) 0.38322(10) 0.0323(5) Uani 1 1 d U . . N17 N 0.05534(11) 1.23326(10) 0.37500(10) 0.0357(5) Uani 1 1 d U . . H17A H 0.0937 1.2586 0.3704 0.043 Uiso 1 1 calc R . . N18 N -0.21170(10) 1.23158(11) 0.38938(10) 0.0348(5) Uani 1 1 d U . . H18A H -0.2595 1.2520 0.3959 0.042 Uiso 1 1 calc R . . N19 N 0.09132(14) 1.40645(14) 0.36240(17) 0.0786(9) Uani 1 1 d U . . N20 N -0.31238(13) 1.38844(13) 0.40798(13) 0.0571(7) Uani 1 1 d U . . C1 C 0.7813(2) 0.67452(19) 0.4154(2) 0.0793(11) Uani 1 1 d U . . H1B H 0.8358 0.6679 0.4190 0.095 Uiso 1 1 calc R . . C2 C 0.75479(17) 0.65685(17) 0.36668(16) 0.0638(9) Uani 1 1 d U . . H2B H 0.7897 0.6365 0.3391 0.077 Uiso 1 1 calc R . . C3 C 0.7308(2) 0.70054(18) 0.45684(17) 0.0694(10) Uani 1 1 d U . . H3B H 0.7508 0.7105 0.4891 0.083 Uiso 1 1 calc R . . C4 C 0.6501(2) 0.71294(16) 0.45299(15) 0.0637(9) Uani 1 1 d U . . H4A H 0.6150 0.7312 0.4819 0.076 Uiso 1 1 calc R . . C5 C -0.02039(16) 0.78613(14) 0.44919(15) 0.0510(7) Uani 1 1 d U . . H5A H -0.0495 0.8068 0.4789 0.061 Uiso 1 1 calc R . . C6 C 0.58957(14) 0.77174(14) 0.20777(13) 0.0404(6) Uani 1 1 d U . . H6B H 0.6242 0.7536 0.1785 0.048 Uiso 1 1 calc R . . C7 C 0.57254(14) 0.60936(13) 0.35318(13) 0.0394(6) Uani 1 1 d U . . C8 C -0.05884(15) 0.77441(14) 0.40570(15) 0.0495(7) Uani 1 1 d U . . H8B H -0.1139 0.7865 0.4060 0.059 Uiso 1 1 calc R . . C9 C 0.62309(17) 0.69741(15) 0.40507(14) 0.0491(7) Uani 1 1 d U . . C10 C 0.47024(13) 0.32834(14) 0.38061(13) 0.0397(6) Uani 1 1 d U . . C11 C 0.56888(14) 0.54229(13) 0.35100(13) 0.0396(6) Uani 1 1 d U . . H11B H 0.6058 0.5247 0.3226 0.048 Uiso 1 1 calc R . . C12 C 0.35007(14) 0.90771(16) 0.01368(13) 0.0458(7) Uani 1 1 d U . . C13 C 0.53662(15) 0.70950(14) 0.39098(13) 0.0411(6) Uani 1 1 d U . . H13B H 0.4995 0.7284 0.4216 0.049 Uiso 1 1 calc R . . C14 C 0.67495(16) 0.67133(14) 0.36229(14) 0.0474(7) Uani 1 1 d U . . C15 C 0.63345(15) 0.66115(13) 0.31177(14) 0.0434(6) Uani 1 1 d U . . H15A H 0.6703 0.6423 0.2810 0.052 Uiso 1 1 calc R . . C16 C 0.26826(16) 0.29950(16) 0.37192(18) 0.0600(9) Uani 1 1 d U . . C17 C 0.48733(13) 0.91441(15) 0.00744(12) 0.0393(6) Uani 1 1 d U . . C18 C 0.53493(14) 0.76029(13) 0.31862(12) 0.0368(6) Uani 1 1 d U . . C19 C -0.01667(14) 0.74461(13) 0.36104(14) 0.0436(6) Uani 1 1 d U . . H19A H -0.0427 0.7365 0.3308 0.052 Uiso 1 1 calc R . . C20 C 0.54988(15) 0.29480(14) 0.37846(14) 0.0447(7) Uani 1 1 d U . . C21 C 0.28091(15) 0.91651(19) -0.01664(13) 0.0556(8) Uani 1 1 d U . . C22 C 0.40866(14) 0.29648(14) 0.37490(15) 0.0475(7) Uani 1 1 d U . . H22A H 0.4190 0.2512 0.3693 0.057 Uiso 1 1 calc R . . C23 C 0.05901(14) 0.76860(13) 0.45054(13) 0.0411(6) Uani 1 1 d U . . H23A H 0.0847 0.7770 0.4808 0.049 Uiso 1 1 calc R . . C24 C 0.58726(13) 0.73359(13) 0.27580(13) 0.0361(6) Uani 1 1 d U . . C25 C 0.42041(14) 0.92530(16) -0.02351(13) 0.0471(7) Uani 1 1 d U . . H25A H 0.4234 0.9450 -0.0707 0.057 Uiso 1 1 calc R . . C26 C 0.49145(14) 0.86531(14) 0.22460(12) 0.0387(6) Uani 1 1 d U . . H26A H 0.4602 0.9112 0.2065 0.046 Uiso 1 1 calc R . . C27 C 0.30073(13) 0.83309(14) 0.23665(13) 0.0392(6) Uani 1 1 d U . . H27A H 0.3407 0.8645 0.2201 0.047 Uiso 1 1 calc R . . C28 C 0.47853(13) 0.88404(14) 0.07831(12) 0.0378(6) Uani 1 1 d U . . C29 C 0.18997(13) 0.71469(12) 0.40160(12) 0.0328(5) Uani 1 1 d U . . H29A H 0.2168 0.7234 0.4337 0.039 Uiso 1 1 calc R . . C30 C 0.33301(13) 0.33008(14) 0.37731(14) 0.0429(7) Uani 1 1 d U . . C31 C 0.48742(14) 0.82723(14) 0.29291(13) 0.0392(6) Uani 1 1 d U . . H31A H 0.4531 0.8462 0.3218 0.047 Uiso 1 1 calc R . . C32 C 0.45530(13) 0.52719(13) 0.43254(13) 0.0374(6) Uani 1 1 d U . . H32A H 0.4148 0.4990 0.4595 0.045 Uiso 1 1 calc R . . C33 C 0.50906(13) 0.50072(13) 0.39184(13) 0.0368(6) Uani 1 1 d U . . C34 C 0.56067(15) 0.93032(16) -0.02894(13) 0.0450(7) Uani 1 1 d U . . C35 C 0.10147(14) 0.73823(12) 0.40663(13) 0.0383(6) Uani 1 1 d U . . C36 C 0.06357(13) 0.72714(13) 0.36172(13) 0.0368(6) Uani 1 1 d U . . C37 C 0.25601(13) 0.50835(13) 0.45059(13) 0.0388(6) Uani 1 1 d U . . H37A H 0.2839 0.4676 0.4821 0.047 Uiso 1 1 calc R . . C38 C 0.54030(13) 0.83734(15) 0.18262(12) 0.0395(6) Uani 1 1 d U . . C39 C 0.20020(13) 0.63509(13) 0.41057(12) 0.0353(6) Uani 1 1 d U . . C40 C 0.51975(14) 0.63534(13) 0.39518(12) 0.0358(6) Uani 1 1 d U . . C41 C 0.45221(13) 0.39684(13) 0.38770(13) 0.0366(6) Uani 1 1 d U . . C42 C 0.45966(14) 0.59446(14) 0.43458(13) 0.0396(6) Uani 1 1 d U . . H42A H 0.4222 0.6125 0.4624 0.048 Uiso 1 1 calc R . . C43 C 0.17848(13) 0.55596(13) 0.35719(12) 0.0360(6) Uani 1 1 d U . . H43A H 0.1558 0.5485 0.3248 0.043 Uiso 1 1 calc R . . C44 C 0.34683(13) 0.87602(14) 0.08436(13) 0.0390(6) Uani 1 1 d U . . C45 C 0.18139(13) 0.74548(13) 0.28410(12) 0.0353(6) Uani 1 1 d U . . C46 C 0.22022(13) 0.75649(13) 0.32856(12) 0.0326(5) Uani 1 1 d U . . C47 C 0.24442(13) 0.57656(12) 0.45516(12) 0.0342(5) Uani 1 1 d U . . H47A H 0.2665 0.5831 0.4884 0.041 Uiso 1 1 calc R . . C48 C 0.16464(13) 0.62359(13) 0.36361(12) 0.0357(6) Uani 1 1 d U . . C49 C 0.20284(13) 0.77674(13) 0.21616(12) 0.0332(5) Uani 1 1 d U . . H49A H 0.1770 0.7680 0.1861 0.040 Uiso 1 1 calc R . . C50 C 0.26312(13) 0.82130(14) 0.19261(12) 0.0373(6) Uani 1 1 d U . . C51 C 0.28093(13) 0.79967(13) 0.30485(13) 0.0357(6) Uani 1 1 d U . . H51A H 0.3087 0.8063 0.3349 0.043 Uiso 1 1 calc R . . C52 C 0.22692(12) 0.49981(12) 0.40021(13) 0.0344(6) Uani 1 1 d U . . C53 C 0.11921(13) 0.69341(12) 0.31757(12) 0.0347(6) Uani 1 1 d U . . H53A H 0.0923 0.6850 0.2854 0.042 Uiso 1 1 calc R . . C54 C 0.32017(13) 0.39935(13) 0.38507(13) 0.0361(6) Uani 1 1 d U . . C55 C 0.23305(16) 1.09671(18) -0.05212(13) 0.0544(8) Uani 1 1 d U . . C56 C 0.35294(16) 0.86384(17) 0.45172(14) 0.0511(7) Uani 1 1 d U . . H56A H 0.3749 0.8207 0.4852 0.061 Uiso 1 1 calc R . . C57 C -0.38748(16) 0.90678(17) 0.35087(16) 0.0569(8) Uani 1 1 d U . . H57A H -0.4155 0.8652 0.3709 0.068 Uiso 1 1 calc R . . C58 C -0.02950(13) 1.34084(13) 0.37807(13) 0.0388(6) Uani 1 1 d U . . C59 C 0.03698(15) 1.37872(15) 0.37013(16) 0.0508(7) Uani 1 1 d U . . C60 C -0.31305(15) 0.90127(15) 0.36886(14) 0.0463(7) Uani 1 1 d U . . H60A H -0.2902 0.8571 0.4007 0.056 Uiso 1 1 calc R . . C61 C 0.09480(14) 1.10316(15) -0.05980(12) 0.0415(6) Uani 1 1 d U . . H61A H 0.1046 1.1194 -0.1068 0.050 Uiso 1 1 calc R . . C62 C -0.42150(16) 0.97009(17) 0.30525(16) 0.0558(8) Uani 1 1 d U . . H62A H -0.4722 0.9722 0.2940 0.067 Uiso 1 1 calc R . . C63 C 0.36645(13) 0.98462(15) 0.36553(13) 0.0409(6) Uani 1 1 d U . . H63A H 0.3974 1.0233 0.3404 0.049 Uiso 1 1 calc R . . C64 C 0.39718(16) 0.92078(18) 0.41611(14) 0.0543(8) Uani 1 1 d U . . H64A H 0.4491 0.9168 0.4259 0.065 Uiso 1 1 calc R . . C65 C -0.08956(13) 1.03954(14) 0.14244(12) 0.0357(6) Uani 1 1 d U . . C66 C -0.30859(13) 1.02814(13) 0.29159(12) 0.0341(5) Uani 1 1 d U . . C67 C 0.28975(13) 0.98986(14) 0.35314(12) 0.0341(6) Uani 1 1 d U . . C68 C -0.38129(14) 1.03103(15) 0.27566(14) 0.0445(7) Uani 1 1 d U . . H68A H -0.4046 1.0751 0.2441 0.053 Uiso 1 1 calc R . . C69 C 0.27571(15) 0.86927(15) 0.43887(12) 0.0424(6) Uani 1 1 d U . . H69A H 0.2450 0.8303 0.4638 0.051 Uiso 1 1 calc R . . C70 C 0.15573(13) 1.08762(16) -0.02201(12) 0.0439(7) Uani 1 1 d U . . C71 C -0.24680(15) 1.36738(15) 0.40056(14) 0.0440(7) Uani 1 1 d U . . C72 C -0.16754(13) 1.33824(13) 0.39098(13) 0.0373(6) Uani 1 1 d U . . C73 C 0.14855(13) 1.14905(13) 0.33989(12) 0.0342(5) Uani 1 1 d U . . H73A H 0.1792 1.1879 0.3143 0.041 Uiso 1 1 calc R . . C74 C 0.18782(13) 1.01939(14) 0.15794(12) 0.0343(6) Uani 1 1 d U . . C75 C 0.03447(13) 1.10409(13) 0.41599(12) 0.0361(6) Uani 1 1 d U . . H75A H -0.0122 1.1126 0.4421 0.043 Uiso 1 1 calc R . . C76 C -0.18934(13) 0.96769(13) 0.34654(11) 0.0313(5) Uani 1 1 d U . . H76A H -0.1643 0.9212 0.3793 0.038 Uiso 1 1 calc R . . C77 C 0.05869(13) 1.03396(13) 0.41659(11) 0.0317(5) Uani 1 1 d U . . H77A H 0.0285 0.9949 0.4425 0.038 Uiso 1 1 calc R . . C78 C -0.14746(13) 0.98920(13) 0.27642(12) 0.0311(5) Uani 1 1 d U . . C79 C -0.04611(14) 1.10979(15) -0.06487(11) 0.0389(6) Uani 1 1 d U . . C80 C -0.22818(13) 1.09840(13) 0.31865(11) 0.0318(5) Uani 1 1 d U . . C81 C -0.08179(13) 0.95058(14) 0.25453(12) 0.0361(6) Uani 1 1 d U . . H81A H -0.0563 0.9074 0.2855 0.043 Uiso 1 1 calc R . . C82 C -0.16940(12) 1.09961(13) 0.42746(12) 0.0338(5) Uani 1 1 d U . . H82A H -0.1501 1.1004 0.4647 0.041 Uiso 1 1 calc R . . C83 C -0.05377(13) 0.97549(13) 0.18723(12) 0.0354(6) Uani 1 1 d U . . H83A H -0.0101 0.9485 0.1722 0.042 Uiso 1 1 calc R . . C84 C 0.14355(13) 0.96209(13) 0.19528(12) 0.0340(5) Uani 1 1 d U . . H84A H 0.1205 0.9397 0.1736 0.041 Uiso 1 1 calc R . . C85 C 0.17245(12) 1.07884(12) 0.34093(11) 0.0294(5) Uani 1 1 d U . . C86 C 0.01919(13) 1.09494(14) -0.02894(12) 0.0378(6) Uani 1 1 d U . . C87 C -0.19252(13) 1.03346(13) 0.36411(12) 0.0317(5) Uani 1 1 d U . . C88 C -0.10532(13) 1.37460(14) 0.38532(13) 0.0423(6) Uani 1 1 d U . . H88A H -0.1140 1.4221 0.3864 0.051 Uiso 1 1 calc R . . C89 C 0.24445(13) 0.93272(13) 0.38895(11) 0.0326(5) Uani 1 1 d U . . C90 C 0.16114(13) 0.95014(13) 0.37009(11) 0.0314(5) Uani 1 1 d U . . H90A H 0.1286 0.9094 0.3966 0.038 Uiso 1 1 calc R . . C91 C -0.27353(13) 0.96330(13) 0.33822(12) 0.0322(5) Uani 1 1 d U . . C92 C 0.13894(14) 1.06371(14) 0.04870(12) 0.0405(6) Uani 1 1 d U . . C93 C -0.23375(12) 1.16333(13) 0.32704(12) 0.0322(5) Uani 1 1 d U . . H93A H -0.2580 1.2074 0.2961 0.039 Uiso 1 1 calc R . . C94 C 0.13299(12) 0.93752(13) 0.26375(12) 0.0323(5) Uani 1 1 d U . . H94A H 0.1017 0.8991 0.2889 0.039 Uiso 1 1 calc R . . C95 C 0.21434(12) 1.02556(13) 0.25916(12) 0.0334(5) Uani 1 1 d U . . C96 C 0.00687(13) 1.07164(14) 0.04230(12) 0.0346(6) Uani 1 1 d U . . C97 C -0.25487(13) 1.08828(14) 0.26170(12) 0.0341(5) Uani 1 1 d U . . H97A H -0.2794 1.1349 0.2287 0.041 Uiso 1 1 calc R . . C98 C -0.20369(12) 1.16432(13) 0.38112(12) 0.0319(5) Uani 1 1 d U . . C99 C 0.22412(12) 1.05120(13) 0.19050(12) 0.0333(5) Uani 1 1 d U . . H99A H 0.2550 1.0899 0.1653 0.040 Uiso 1 1 calc R . . C100 C 0.16806(13) 0.96879(13) 0.29602(12) 0.0328(5) Uani 1 1 d U . . C101 C -0.15449(13) 1.08027(14) 0.16394(12) 0.0364(6) Uani 1 1 d U . . H10A H -0.1785 1.1247 0.1334 0.044 Uiso 1 1 calc R . . C102 C 0.12780(13) 1.02187(13) 0.37863(11) 0.0310(5) Uani 1 1 d U . . C103 C -0.15194(13) 1.26712(13) 0.38804(12) 0.0333(5) Uani 1 1 d U . . C104 C -0.18252(13) 1.05346(13) 0.23136(12) 0.0332(5) Uani 1 1 d U . . C105 C 0.24482(12) 1.05611(13) 0.30163(12) 0.0324(5) Uani 1 1 d U . . H10B H 0.2772 1.0970 0.2751 0.039 Uiso 1 1 calc R . . C106 C -0.16340(12) 1.03331(13) 0.41898(12) 0.0321(5) Uani 1 1 d U . . H10C H -0.1398 0.9890 0.4502 0.039 Uiso 1 1 calc R . . C107 C -0.01823(13) 1.26849(13) 0.37875(12) 0.0324(5) Uani 1 1 d U . . C108 C 0.07796(13) 1.16173(13) 0.37756(12) 0.0347(6) Uani 1 1 d U . . 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 N1 0.0287(11) 0.0282(11) 0.0477(12) -0.0158(10) -0.0095(9) -0.0037(8) N2 0.0247(10) 0.0343(12) 0.0740(16) -0.0278(12) -0.0106(10) -0.0025(9) N3 0.0261(11) 0.0345(12) 0.0734(15) -0.0308(11) -0.0121(10) 0.0015(9) N4 0.0264(12) 0.0551(15) 0.097(2) -0.0429(15) -0.0145(12) 0.0081(11) N5 0.0297(13) 0.0673(18) 0.159(3) -0.078(2) -0.0200(15) 0.0081(12) N6 0.0251(11) 0.0537(14) 0.0427(12) -0.0218(11) -0.0058(9) -0.0029(9) N7 0.0199(10) 0.0684(16) 0.0419(12) -0.0214(12) -0.0087(9) -0.0043(10) N8 0.0227(11) 0.0632(15) 0.0383(12) -0.0119(11) -0.0051(9) -0.0096(10) N9 0.0352(14) 0.148(3) 0.0572(16) -0.0529(18) -0.0066(12) -0.0128(15) N10 0.0376(14) 0.0794(19) 0.0529(15) -0.0284(14) -0.0074(11) -0.0049(12) N11 0.0239(10) 0.0564(14) 0.0285(10) -0.0176(10) -0.0058(8) -0.0004(9) N12 0.0238(11) 0.0648(15) 0.0346(11) -0.0164(11) -0.0058(9) -0.0051(10) N13 0.0238(11) 0.0709(16) 0.0327(11) -0.0220(11) -0.0070(9) -0.0103(10) N14 0.0362(15) 0.160(3) 0.0432(15) -0.0191(17) -0.0048(12) -0.0281(17) N15 0.0435(14) 0.0853(19) 0.0413(13) -0.0309(13) -0.0163(11) -0.0039(12) N16 0.0171(9) 0.0351(11) 0.0500(12) -0.0238(10) -0.0053(9) 0.0035(8) N17 0.0240(10) 0.0313(11) 0.0587(13) -0.0242(10) -0.0051(9) -0.0032(8) N18 0.0204(10) 0.0389(12) 0.0538(13) -0.0278(11) -0.0085(9) 0.0029(8) N19 0.0348(14) 0.0592(17) 0.166(3) -0.068(2) -0.0174(16) -0.0009(12) N20 0.0354(13) 0.0491(15) 0.100(2) -0.0468(15) -0.0094(13) 0.0076(11) C1 0.069(2) 0.059(2) 0.085(3) 0.017(2) -0.033(2) -0.0336(18) C2 0.0456(17) 0.057(2) 0.075(2) 0.0012(17) -0.0276(16) -0.0188(14) C3 0.087(2) 0.055(2) 0.062(2) 0.0096(17) -0.0455(19) -0.0439(19) C4 0.086(2) 0.0477(18) 0.0518(18) 0.0068(15) -0.0400(17) -0.0281(16) C5 0.0501(17) 0.0386(16) 0.0599(18) -0.0213(14) 0.0057(14) 0.0000(13) C6 0.0282(13) 0.0449(15) 0.0524(16) -0.0212(13) -0.0062(12) -0.0076(11) C7 0.0314(13) 0.0346(14) 0.0519(16) -0.0125(13) -0.0144(12) -0.0042(11) C8 0.0349(15) 0.0393(16) 0.0669(19) -0.0189(15) -0.0006(13) 0.0052(12) C9 0.0568(17) 0.0380(16) 0.0467(16) 0.0033(13) -0.0218(14) -0.0249(13) C10 0.0240(12) 0.0400(15) 0.0643(17) -0.0305(14) -0.0091(12) 0.0028(10) C11 0.0291(13) 0.0363(14) 0.0529(16) -0.0155(13) -0.0148(12) 0.0027(11) C12 0.0257(13) 0.075(2) 0.0424(15) -0.0256(15) -0.0086(11) -0.0081(13) C13 0.0482(15) 0.0376(15) 0.0426(14) -0.0136(12) -0.0133(12) -0.0147(12) C14 0.0482(16) 0.0278(14) 0.0580(18) -0.0003(13) -0.0193(14) -0.0122(12) C15 0.0407(15) 0.0325(14) 0.0580(17) -0.0173(13) -0.0090(13) -0.0043(11) C16 0.0312(15) 0.0526(18) 0.120(3) -0.060(2) -0.0144(16) 0.0085(13) C17 0.0291(13) 0.0515(17) 0.0372(14) -0.0163(13) -0.0017(11) -0.0092(11) C18 0.0378(14) 0.0356(14) 0.0445(14) -0.0157(12) -0.0130(11) -0.0148(11) C19 0.0357(14) 0.0246(13) 0.0596(17) -0.0071(13) -0.0049(12) 0.0000(11) C20 0.0368(15) 0.0357(15) 0.0696(19) -0.0290(14) -0.0060(13) -0.0026(12) C21 0.0272(14) 0.102(3) 0.0330(14) -0.0218(16) 0.0028(12) -0.0145(15) C22 0.0322(14) 0.0393(15) 0.088(2) -0.0398(16) -0.0185(14) 0.0022(11) C23 0.0406(15) 0.0309(14) 0.0472(15) -0.0150(12) -0.0008(12) 0.0031(11) C24 0.0290(13) 0.0291(13) 0.0500(15) -0.0101(12) -0.0095(11) -0.0112(10) C25 0.0350(15) 0.0631(19) 0.0428(15) -0.0185(14) -0.0057(12) -0.0088(13) C26 0.0306(13) 0.0391(15) 0.0466(15) -0.0157(13) -0.0091(11) -0.0033(11) C27 0.0276(13) 0.0434(15) 0.0522(16) -0.0254(13) -0.0057(11) -0.0003(11) C28 0.0247(13) 0.0444(15) 0.0421(14) -0.0143(12) -0.0043(11) -0.0047(11) C29 0.0334(13) 0.0293(13) 0.0401(13) -0.0183(11) -0.0069(11) -0.0003(10) C30 0.0249(13) 0.0446(15) 0.0753(19) -0.0403(15) -0.0106(12) 0.0025(11) C31 0.0336(14) 0.0413(15) 0.0472(15) -0.0175(13) -0.0122(12) -0.0078(11) C32 0.0270(13) 0.0356(14) 0.0521(16) -0.0181(13) -0.0069(11) -0.0046(10) C33 0.0236(12) 0.0274(13) 0.0604(17) -0.0165(12) -0.0140(12) 0.0017(10) C34 0.0272(14) 0.070(2) 0.0372(15) -0.0199(14) -0.0045(12) -0.0069(13) C35 0.0363(14) 0.0183(12) 0.0535(16) -0.0099(12) -0.0002(12) -0.0011(10) C36 0.0304(13) 0.0299(13) 0.0490(15) -0.0130(12) -0.0064(11) -0.0053(10) C37 0.0264(13) 0.0359(14) 0.0587(16) -0.0219(13) -0.0139(12) 0.0018(10) C38 0.0245(13) 0.0532(17) 0.0437(15) -0.0173(13) -0.0084(11) -0.0116(11) C39 0.0316(13) 0.0315(13) 0.0451(14) -0.0180(12) -0.0033(11) -0.0028(10) C40 0.0353(14) 0.0343(14) 0.0414(14) -0.0163(12) -0.0108(11) -0.0026(11) C41 0.0276(13) 0.0331(14) 0.0521(16) -0.0189(12) -0.0075(11) -0.0021(10) C42 0.0292(13) 0.0431(15) 0.0515(16) -0.0219(13) -0.0114(11) -0.0015(11) C43 0.0284(13) 0.0402(14) 0.0472(15) -0.0231(12) -0.0104(11) -0.0024(10) C44 0.0248(13) 0.0522(16) 0.0464(15) -0.0252(13) -0.0049(11) -0.0050(11) C45 0.0293(13) 0.0320(13) 0.0484(15) -0.0202(12) -0.0113(11) 0.0051(10) C46 0.0274(12) 0.0299(13) 0.0435(14) -0.0180(11) -0.0059(10) 0.0005(10) C47 0.0328(13) 0.0292(13) 0.0389(14) -0.0095(11) -0.0113(11) -0.0016(10) C48 0.0255(12) 0.0342(14) 0.0486(15) -0.0184(12) -0.0050(11) 0.0000(10) C49 0.0268(12) 0.0387(14) 0.0413(14) -0.0234(12) -0.0071(10) 0.0004(10) C50 0.0280(13) 0.0433(15) 0.0417(14) -0.0181(12) -0.0053(11) -0.0015(11) C51 0.0253(12) 0.0431(15) 0.0497(15) -0.0277(13) -0.0104(11) -0.0023(10) C52 0.0215(12) 0.0272(13) 0.0560(16) -0.0189(12) -0.0022(11) -0.0017(9) C53 0.0261(12) 0.0288(13) 0.0488(15) -0.0137(12) -0.0116(11) 0.0008(10) C54 0.0233(12) 0.0307(13) 0.0548(16) -0.0166(12) -0.0086(11) -0.0005(10) C55 0.0320(15) 0.094(2) 0.0333(15) -0.0186(16) -0.0052(12) -0.0128(15) C56 0.0475(17) 0.0595(19) 0.0516(17) -0.0328(15) -0.0181(14) 0.0198(14) C57 0.0434(17) 0.0551(19) 0.083(2) -0.0355(18) 0.0001(15) -0.0173(14) C58 0.0289(13) 0.0330(14) 0.0597(17) -0.0217(13) -0.0134(12) 0.0005(10) C59 0.0293(14) 0.0438(16) 0.092(2) -0.0402(16) -0.0076(14) 0.0002(12) C60 0.0454(16) 0.0464(16) 0.0549(17) -0.0268(14) 0.0037(13) -0.0164(13) C61 0.0326(14) 0.0621(18) 0.0327(13) -0.0199(13) -0.0009(11) -0.0117(12) C62 0.0344(15) 0.064(2) 0.088(2) -0.0452(18) -0.0088(15) -0.0114(14) C63 0.0273(13) 0.0595(17) 0.0446(15) -0.0331(14) -0.0059(11) 0.0064(12) C64 0.0355(15) 0.082(2) 0.0546(18) -0.0390(17) -0.0184(13) 0.0122(14) C65 0.0238(12) 0.0480(16) 0.0378(14) -0.0179(12) -0.0034(10) -0.0079(11) C66 0.0292(13) 0.0366(14) 0.0439(14) -0.0251(12) 0.0024(11) -0.0050(10) C67 0.0273(12) 0.0451(15) 0.0374(13) -0.0271(12) -0.0069(10) 0.0078(10) C68 0.0358(14) 0.0502(17) 0.0613(18) -0.0362(15) -0.0089(13) -0.0007(12) C69 0.0431(15) 0.0425(15) 0.0389(14) -0.0195(13) -0.0009(12) 0.0073(12) C70 0.0239(13) 0.0697(19) 0.0368(14) -0.0184(14) -0.0004(11) -0.0108(12) C71 0.0306(14) 0.0451(16) 0.0673(19) -0.0328(15) -0.0127(13) 0.0015(12) C72 0.0288(13) 0.0370(14) 0.0554(16) -0.0305(13) -0.0080(11) 0.0069(10) C73 0.0285(13) 0.0384(14) 0.0384(14) -0.0187(12) -0.0019(10) -0.0029(10) C74 0.0248(12) 0.0441(15) 0.0348(13) -0.0164(12) -0.0084(10) 0.0013(11) C75 0.0273(13) 0.0363(14) 0.0445(15) -0.0185(12) -0.0027(11) 0.0027(10) C76 0.0306(12) 0.0337(13) 0.0346(13) -0.0199(11) -0.0029(10) -0.0010(10) C77 0.0295(13) 0.0333(13) 0.0310(13) -0.0112(11) -0.0015(10) -0.0052(10) C78 0.0269(12) 0.0328(13) 0.0416(13) -0.0215(11) -0.0050(10) -0.0048(10) C79 0.0294(13) 0.0633(18) 0.0270(13) -0.0205(13) 0.0000(11) -0.0087(12) C80 0.0250(12) 0.0366(14) 0.0370(13) -0.0179(11) -0.0044(10) -0.0017(10) C81 0.0349(14) 0.0399(15) 0.0387(14) -0.0211(12) -0.0079(11) 0.0002(11) C82 0.0233(12) 0.0461(15) 0.0398(14) -0.0236(12) -0.0049(10) -0.0048(10) C83 0.0301(13) 0.0386(14) 0.0410(14) -0.0208(12) -0.0071(11) 0.0030(10) C84 0.0299(13) 0.0377(14) 0.0374(14) -0.0179(12) -0.0078(11) 0.0002(10) C85 0.0281(12) 0.0314(13) 0.0309(12) -0.0153(11) -0.0043(10) 0.0004(10) C86 0.0262(13) 0.0543(17) 0.0366(13) -0.0211(13) -0.0104(11) 0.0007(11) C87 0.0279(12) 0.0349(13) 0.0380(13) -0.0201(11) -0.0019(10) -0.0049(10) C88 0.0272(13) 0.0419(15) 0.0658(18) -0.0298(14) -0.0036(12) -0.0040(11) C89 0.0334(13) 0.0354(14) 0.0299(12) -0.0167(11) -0.0073(10) 0.0065(10) C90 0.0297(12) 0.0387(14) 0.0287(12) -0.0162(11) -0.0033(10) -0.0033(10) C91 0.0297(12) 0.0355(14) 0.0392(13) -0.0241(12) 0.0048(10) -0.0079(10) C92 0.0283(13) 0.0498(16) 0.0424(14) -0.0143(13) -0.0107(11) -0.0047(11) C93 0.0233(12) 0.0323(13) 0.0406(14) -0.0155(11) -0.0027(10) 0.0001(10) C94 0.0236(12) 0.0272(13) 0.0468(14) -0.0143(11) -0.0071(10) -0.0021(9) C95 0.0208(12) 0.0384(14) 0.0449(14) -0.0219(12) -0.0063(10) 0.0033(10) C96 0.0240(12) 0.0457(15) 0.0354(13) -0.0164(12) -0.0016(10) -0.0073(11) C97 0.0260(12) 0.0420(14) 0.0382(13) -0.0198(12) -0.0065(10) -0.0005(10) C98 0.0227(12) 0.0335(13) 0.0465(14) -0.0229(12) -0.0033(10) -0.0033(10) C99 0.0215(12) 0.0394(14) 0.0371(13) -0.0143(12) -0.0063(10) 0.0028(10) C100 0.0274(12) 0.0315(13) 0.0398(13) -0.0166(11) -0.0059(10) 0.0045(10) C101 0.0278(13) 0.0462(15) 0.0408(14) -0.0227(12) -0.0069(11) -0.0015(11) C102 0.0295(12) 0.0355(14) 0.0299(12) -0.0163(11) -0.0071(10) 0.0039(10) C103 0.0297(13) 0.0337(13) 0.0398(14) -0.0172(12) -0.0067(11) -0.0023(10) C104 0.0265(12) 0.0394(14) 0.0397(14) -0.0215(12) -0.0014(10) -0.0055(10) C105 0.0237(12) 0.0320(13) 0.0421(14) -0.0157(11) -0.0066(10) 0.0010(10) C106 0.0241(12) 0.0293(13) 0.0386(13) -0.0114(11) 0.0031(10) -0.0032(9) C107 0.0288(13) 0.0309(13) 0.0451(14) -0.0208(12) -0.0083(11) -0.0033(10) C108 0.0324(13) 0.0331(13) 0.0434(14) -0.0209(12) -0.0070(11) 0.0014(10) _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 N1 C41 1.333(3) . ? N1 C54 1.343(3) . ? N2 C41 1.363(3) . ? N2 C33 1.417(3) . ? N2 H2A 0.8800 . ? N3 C54 1.349(3) . ? N3 C52 1.427(3) . ? N3 H3A 0.8800 . ? N4 C20 1.135(3) . ? N5 C16 1.145(3) . ? N6 C28 1.327(3) . ? N6 C44 1.347(3) . ? N7 C44 1.348(3) . ? N7 C50 1.433(3) . ? N7 H7A 0.8800 . ? N8 C28 1.356(3) . ? N8 C38 1.448(3) . ? N8 H8A 0.8800 . ? N9 C21 1.141(3) . ? N10 C34 1.144(3) . ? N11 C96 1.335(3) . ? N11 C92 1.338(3) . ? N12 C92 1.365(3) . ? N12 C74 1.418(3) . ? N12 H12A 0.8800 . ? N13 C96 1.355(3) . ? N13 C65 1.409(3) . ? N13 H13A 0.8800 . ? N14 C55 1.149(3) . ? N15 C79 1.159(3) . ? N16 C107 1.327(3) . ? N16 C103 1.350(3) . ? N17 C107 1.360(3) . ? N17 C108 1.403(3) . ? N17 H17A 0.8800 . ? N18 C103 1.357(3) . ? N18 C98 1.418(3) . ? N18 H18A 0.8800 . ? N19 C59 1.139(3) . ? N20 C71 1.158(3) . ? C1 C3 1.360(5) . ? C1 C2 1.432(5) . ? C1 H1B 0.9500 . ? C2 C14 1.385(4) . ? C2 H2B 0.9500 . ? C3 C4 1.399(4) . ? C3 H3B 0.9500 . ? C4 C9 1.393(4) . ? C4 H4A 0.9500 . ? C5 C23 1.372(4) . ? C5 C8 1.378(4) . ? C5 H5A 0.9500 . ? C6 C24 1.382(3) . ? C6 C38 1.396(4) . ? C6 H6B 0.9500 . ? C7 C11 1.382(3) . ? C7 C40 1.388(3) . ? C7 C15 1.531(3) . ? C8 C19 1.401(4) . ? C8 H8B 0.9500 . ? C9 C14 1.394(4) . ? C9 C13 1.552(4) . ? C10 C22 1.394(3) . ? C10 C41 1.424(3) . ? C10 C20 1.437(3) . ? C11 C33 1.409(3) . ? C11 H11B 0.9500 . ? C12 C25 1.375(3) . ? C12 C44 1.425(4) . ? C12 C21 1.430(3) . ? C13 C18 1.511(3) . ? C13 C40 1.534(3) . ? C13 H13B 1.0000 . ? C14 C15 1.529(4) . ? C15 C24 1.503(3) . ? C15 H15A 1.0000 . ? C16 C30 1.424(3) . ? C17 C25 1.394(3) . ? C17 C34 1.407(3) . ? C17 C28 1.425(3) . ? C18 C31 1.401(3) . ? C18 C24 1.405(3) . ? C19 C36 1.385(3) . ? C19 H19A 0.9500 . ? C22 C30 1.377(3) . ? C22 H22A 0.9500 . ? C23 C35 1.397(3) . ? C23 H23A 0.9500 . ? C25 H25A 0.9500 . ? C26 C38 1.378(3) . ? C26 C31 1.385(3) . ? C26 H26A 0.9500 . ? C27 C50 1.379(3) . ? C27 C51 1.390(3) . ? C27 H27A 0.9500 . ? C29 C39 1.511(3) . ? C29 C35 1.534(3) . ? C29 C46 1.537(3) . ? C29 H29A 1.0000 . ? C30 C54 1.447(3) . ? C31 H31A 0.9500 . ? C32 C33 1.381(3) . ? C32 C42 1.388(3) . ? C32 H32A 0.9500 . ? C35 C36 1.391(3) . ? C36 C53 1.533(3) . ? C37 C52 1.384(3) . ? C37 C47 1.393(3) . ? C37 H37A 0.9500 . ? C39 C47 1.394(3) . ? C39 C48 1.411(3) . ? C40 C42 1.397(3) . ? C42 H42A 0.9500 . ? C43 C52 1.398(3) . ? C43 C48 1.399(3) . ? C43 H43A 0.9500 . ? C45 C49 1.386(3) . ? C45 C46 1.393(3) . ? C45 C53 1.525(3) . ? C46 C51 1.386(3) . ? C47 H47A 0.9500 . ? C48 C53 1.533(3) . ? C49 C50 1.398(3) . ? C49 H49A 0.9500 . ? C51 H51A 0.9500 . ? C53 H53A 1.0000 . ? C55 C70 1.410(4) . ? C56 C64 1.379(4) . ? C56 C69 1.402(4) . ? C56 H56A 0.9500 . ? C57 C62 1.371(4) . ? C57 C60 1.397(4) . ? C57 H57A 0.9500 . ? C58 C88 1.393(3) . ? C58 C107 1.427(3) . ? C58 C59 1.448(3) . ? C60 C91 1.396(3) . ? C60 H60A 0.9500 . ? C61 C70 1.379(3) . ? C61 C86 1.386(3) . ? C61 H61A 0.9500 . ? C62 C68 1.386(4) . ? C62 H62A 0.9500 . ? C63 C67 1.391(3) . ? C63 C64 1.405(4) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? C65 C83 1.383(3) . ? C65 C101 1.411(3) . ? C66 C68 1.361(3) . ? C66 C91 1.404(3) . ? C66 C97 1.524(3) . ? C67 C89 1.394(3) . ? C67 C105 1.544(3) . ? C68 H68A 0.9500 . ? C69 C89 1.398(3) . ? C69 H69A 0.9500 . ? C70 C92 1.433(3) . ? C71 C72 1.422(3) . ? C72 C88 1.377(3) . ? C72 C103 1.434(3) . ? C73 C85 1.391(3) . ? C73 C108 1.414(3) . ? C73 H73A 0.9500 . ? C74 C84 1.390(3) . ? C74 C99 1.418(3) . ? C75 C108 1.391(3) . ? C75 C77 1.394(3) . ? C75 H75A 0.9500 . ? C76 C87 1.514(3) . ? C76 C78 1.522(3) . ? C76 C91 1.536(3) . ? C76 H76A 1.0000 . ? C77 C102 1.395(3) . ? C77 H77A 0.9500 . ? C78 C104 1.383(3) . ? C78 C81 1.400(3) . ? C79 C86 1.420(3) . ? C80 C93 1.377(3) . ? C80 C87 1.399(3) . ? C80 C97 1.515(3) . ? C81 C83 1.395(3) . ? C81 H81A 0.9500 . ? C82 C98 1.395(3) . ? C82 C106 1.404(3) . ? C82 H82A 0.9500 . ? C83 H83A 0.9500 . ? C84 C94 1.381(3) . ? C84 H84A 0.9500 . ? C85 C102 1.391(3) . ? C85 C105 1.522(3) . ? C86 C96 1.441(3) . ? C87 C106 1.394(3) . ? C88 H88A 0.9500 . ? C89 C90 1.524(3) . ? C90 C100 1.515(3) . ? C90 C102 1.531(3) . ? C90 H90A 1.0000 . ? C93 C98 1.396(3) . ? C93 H93A 0.9500 . ? C94 C100 1.391(3) . ? C94 H94A 0.9500 . ? C95 C99 1.383(3) . ? C95 C100 1.403(3) . ? C95 C105 1.519(3) . ? C97 C104 1.524(3) . ? C97 H97A 1.0000 . ? C99 H99A 0.9500 . ? C101 C104 1.397(3) . ? C101 H10A 0.9500 . ? C105 H10B 1.0000 . ? C106 H10C 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 C41 N1 C54 119.3(2) . . ? C41 N2 C33 128.7(2) . . ? C41 N2 H2A 115.6 . . ? C33 N2 H2A 115.6 . . ? C54 N3 C52 124.68(19) . . ? C54 N3 H3A 117.7 . . ? C52 N3 H3A 117.7 . . ? C28 N6 C44 119.8(2) . . ? C44 N7 C50 129.7(2) . . ? C44 N7 H7A 115.2 . . ? C50 N7 H7A 115.2 . . ? C28 N8 C38 123.46(19) . . ? C28 N8 H8A 118.3 . . ? C38 N8 H8A 118.3 . . ? C96 N11 C92 119.6(2) . . ? C92 N12 C74 124.2(2) . . ? C92 N12 H12A 117.9 . . ? C74 N12 H12A 117.9 . . ? C96 N13 C65 127.3(2) . . ? C96 N13 H13A 116.3 . . ? C65 N13 H13A 116.3 . . ? C107 N16 C103 119.7(2) . . ? C107 N17 C108 128.34(19) . . ? C107 N17 H17A 115.8 . . ? C108 N17 H17A 115.8 . . ? C103 N18 C98 125.58(19) . . ? C103 N18 H18A 117.2 . . ? C98 N18 H18A 117.2 . . ? C3 C1 C2 122.0(3) . . ? C3 C1 H1B 119.0 . . ? C2 C1 H1B 119.0 . . ? C14 C2 C1 115.7(3) . . ? C14 C2 H2B 122.2 . . ? C1 C2 H2B 122.2 . . ? C1 C3 C4 121.5(3) . . ? C1 C3 H3B 119.2 . . ? C4 C3 H3B 119.2 . . ? C9 C4 C3 117.4(3) . . ? C9 C4 H4A 121.3 . . ? C3 C4 H4A 121.3 . . ? C23 C5 C8 121.5(3) . . ? C23 C5 H5A 119.2 . . ? C8 C5 H5A 119.2 . . ? C24 C6 C38 119.1(2) . . ? C24 C6 H6B 120.5 . . ? C38 C6 H6B 120.5 . . ? C11 C7 C40 121.5(2) . . ? C11 C7 C15 124.8(2) . . ? C40 C7 C15 113.7(2) . . ? C5 C8 C19 120.0(2) . . ? C5 C8 H8B 120.0 . . ? C19 C8 H8B 120.0 . . ? C4 C9 C14 121.0(3) . . ? C4 C9 C13 125.7(3) . . ? C14 C9 C13 113.3(2) . . ? C22 C10 C41 117.8(2) . . ? C22 C10 C20 122.1(2) . . ? C41 C10 C20 120.1(2) . . ? C7 C11 C33 118.4(2) . . ? C7 C11 H11B 120.8 . . ? C33 C11 H11B 120.8 . . ? C25 C12 C44 119.2(2) . . ? C25 C12 C21 121.8(2) . . ? C44 C12 C21 119.0(2) . . ? C18 C13 C40 105.4(2) . . ? C18 C13 C9 105.8(2) . . ? C40 C13 C9 105.4(2) . . ? C18 C13 H13B 113.2 . . ? C40 C13 H13B 113.2 . . ? C9 C13 H13B 113.2 . . ? C2 C14 C9 122.3(3) . . ? C2 C14 C15 125.3(3) . . ? C9 C14 C15 112.4(2) . . ? C24 C15 C14 107.0(2) . . ? C24 C15 C7 105.4(2) . . ? C14 C15 C7 105.4(2) . . ? C24 C15 H15A 112.8 . . ? C14 C15 H15A 112.8 . . ? C7 C15 H15A 112.8 . . ? N5 C16 C30 174.8(3) . . ? C25 C17 C34 122.1(2) . . ? C25 C17 C28 116.6(2) . . ? C34 C17 C28 121.2(2) . . ? C31 C18 C24 120.4(2) . . ? C31 C18 C13 126.6(2) . . ? C24 C18 C13 113.0(2) . . ? C36 C19 C8 119.0(3) . . ? C36 C19 H19A 120.5 . . ? C8 C19 H19A 120.5 . . ? N4 C20 C10 175.3(3) . . ? N9 C21 C12 176.5(3) . . ? C30 C22 C10 120.5(2) . . ? C30 C22 H22A 119.7 . . ? C10 C22 H22A 119.7 . . ? C5 C23 C35 118.9(3) . . ? C5 C23 H23A 120.5 . . ? C35 C23 H23A 120.5 . . ? C6 C24 C18 120.0(2) . . ? C6 C24 C15 126.7(2) . . ? C18 C24 C15 113.3(2) . . ? C12 C25 C17 120.5(2) . . ? C12 C25 H25A 119.7 . . ? C17 C25 H25A 119.7 . . ? C38 C26 C31 120.7(2) . . ? C38 C26 H26A 119.7 . . ? C31 C26 H26A 119.7 . . ? C50 C27 C51 120.9(2) . . ? C50 C27 H27A 119.5 . . ? C51 C27 H27A 119.5 . . ? N6 C28 N8 117.5(2) . . ? N6 C28 C17 123.2(2) . . ? N8 C28 C17 119.3(2) . . ? C39 C29 C35 106.02(18) . . ? C39 C29 C46 104.99(19) . . ? C35 C29 C46 105.47(19) . . ? C39 C29 H29A 113.2 . . ? C35 C29 H29A 113.2 . . ? C46 C29 H29A 113.2 . . ? C22 C30 C16 122.5(2) . . ? C22 C30 C54 117.8(2) . . ? C16 C30 C54 119.7(2) . . ? C26 C31 C18 118.7(3) . . ? C26 C31 H31A 120.6 . . ? C18 C31 H31A 120.6 . . ? C33 C32 C42 120.9(2) . . ? C33 C32 H32A 119.6 . . ? C42 C32 H32A 119.6 . . ? C32 C33 C11 120.2(2) . . ? C32 C33 N2 124.2(2) . . ? C11 C33 N2 115.4(2) . . ? N10 C34 C17 177.6(3) . . ? C36 C35 C23 120.2(2) . . ? C36 C35 C29 113.7(2) . . ? C23 C35 C29 126.1(2) . . ? C19 C36 C35 120.4(2) . . ? C19 C36 C53 126.6(2) . . ? C35 C36 C53 113.0(2) . . ? C52 C37 C47 120.1(2) . . ? C52 C37 H37A 119.9 . . ? C47 C37 H37A 119.9 . . ? C26 C38 C6 121.0(2) . . ? C26 C38 N8 121.0(2) . . ? C6 C38 N8 118.0(2) . . ? C47 C39 C48 119.6(2) . . ? C47 C39 C29 127.2(2) . . ? C48 C39 C29 113.0(2) . . ? C7 C40 C42 119.7(2) . . ? C7 C40 C13 112.4(2) . . ? C42 C40 C13 127.8(2) . . ? N1 C41 N2 118.5(2) . . ? N1 C41 C10 122.8(2) . . ? N2 C41 C10 118.7(2) . . ? C32 C42 C40 119.2(2) . . ? C32 C42 H42A 120.4 . . ? C40 C42 H42A 120.4 . . ? C52 C43 C48 117.6(2) . . ? C52 C43 H43A 121.2 . . ? C48 C43 H43A 121.2 . . ? N6 C44 N7 119.2(2) . . ? N6 C44 C12 120.6(2) . . ? N7 C44 C12 120.2(2) . . ? C49 C45 C46 121.0(2) . . ? C49 C45 C53 125.1(2) . . ? C46 C45 C53 113.8(2) . . ? C51 C46 C45 119.8(2) . . ? C51 C46 C29 127.2(2) . . ? C45 C46 C29 112.9(2) . . ? C37 C47 C39 119.5(2) . . ? C37 C47 H47A 120.3 . . ? C39 C47 H47A 120.3 . . ? C43 C48 C39 121.0(2) . . ? C43 C48 C53 125.4(2) . . ? C39 C48 C53 113.3(2) . . ? C45 C49 C50 118.9(2) . . ? C45 C49 H49A 120.6 . . ? C50 C49 H49A 120.6 . . ? C27 C50 C49 120.1(2) . . ? C27 C50 N7 123.6(2) . . ? C49 C50 N7 116.2(2) . . ? C46 C51 C27 119.3(2) . . ? C46 C51 H51A 120.4 . . ? C27 C51 H51A 120.4 . . ? C37 C52 C43 121.8(2) . . ? C37 C52 N3 121.0(2) . . ? C43 C52 N3 117.2(2) . . ? C45 C53 C48 103.31(18) . . ? C45 C53 C36 105.07(19) . . ? C48 C53 C36 107.4(2) . . ? C45 C53 H53A 113.4 . . ? C48 C53 H53A 113.4 . . ? C36 C53 H53A 113.4 . . ? N1 C54 N3 118.4(2) . . ? N1 C54 C30 121.8(2) . . ? N3 C54 C30 119.9(2) . . ? N14 C55 C70 177.6(3) . . ? C64 C56 C69 120.4(3) . . ? C64 C56 H56A 119.8 . . ? C69 C56 H56A 119.8 . . ? C62 C57 C60 122.2(3) . . ? C62 C57 H57A 118.9 . . ? C60 C57 H57A 118.9 . . ? C88 C58 C107 119.2(2) . . ? C88 C58 C59 120.3(2) . . ? C107 C58 C59 120.5(2) . . ? N19 C59 C58 176.7(3) . . ? C91 C60 C57 117.3(3) . . ? C91 C60 H60A 121.3 . . ? C57 C60 H60A 121.3 . . ? C70 C61 C86 119.7(2) . . ? C70 C61 H61A 120.1 . . ? C86 C61 H61A 120.1 . . ? C57 C62 C68 119.4(3) . . ? C57 C62 H62A 120.3 . . ? C68 C62 H62A 120.3 . . ? C67 C63 C64 118.5(3) . . ? C67 C63 H63A 120.7 . . ? C64 C63 H63A 120.7 . . ? C56 C64 C63 120.8(2) . . ? C56 C64 H64A 119.6 . . ? C63 C64 H64A 119.6 . . ? C83 C65 N13 122.6(2) . . ? C83 C65 C101 120.8(2) . . ? N13 C65 C101 116.5(2) . . ? C68 C66 C91 120.3(2) . . ? C68 C66 C97 127.3(2) . . ? C91 C66 C97 112.3(2) . . ? C63 C67 C89 121.1(2) . . ? C63 C67 C105 126.3(2) . . ? C89 C67 C105 112.60(19) . . ? C66 C68 C62 120.4(3) . . ? C66 C68 H68A 119.8 . . ? C62 C68 H68A 119.8 . . ? C89 C69 C56 119.2(3) . . ? C89 C69 H69A 120.4 . . ? C56 C69 H69A 120.4 . . ? C61 C70 C55 121.0(2) . . ? C61 C70 C92 118.8(2) . . ? C55 C70 C92 120.2(2) . . ? N20 C71 C72 176.8(3) . . ? C88 C72 C71 123.1(2) . . ? C88 C72 C103 118.6(2) . . ? C71 C72 C103 118.2(2) . . ? C85 C73 C108 119.0(2) . . ? C85 C73 H73A 120.5 . . ? C108 C73 H73A 120.5 . . ? C84 C74 C99 119.7(2) . . ? C84 C74 N12 121.5(2) . . ? C99 C74 N12 118.7(2) . . ? C108 C75 C77 120.7(2) . . ? C108 C75 H75A 119.7 . . ? C77 C75 H75A 119.7 . . ? C87 C76 C78 105.46(19) . . ? C87 C76 C91 106.52(18) . . ? C78 C76 C91 104.01(18) . . ? C87 C76 H76A 113.3 . . ? C78 C76 H76A 113.3 . . ? C91 C76 H76A 113.3 . . ? C75 C77 C102 119.2(2) . . ? C75 C77 H77A 120.4 . . ? C102 C77 H77A 120.4 . . ? C104 C78 C81 119.6(2) . . ? C104 C78 C76 113.0(2) . . ? C81 C78 C76 127.3(2) . . ? N15 C79 C86 174.8(2) . . ? C93 C80 C87 120.2(2) . . ? C93 C80 C97 126.6(2) . . ? C87 C80 C97 113.2(2) . . ? C83 C81 C78 120.0(2) . . ? C83 C81 H81A 120.0 . . ? C78 C81 H81A 120.0 . . ? C98 C82 C106 120.0(2) . . ? C98 C82 H82A 120.0 . . ? C106 C82 H82A 120.0 . . ? C65 C83 C81 119.9(2) . . ? C65 C83 H83A 120.0 . . ? C81 C83 H83A 120.0 . . ? C94 C84 C74 120.3(2) . . ? C94 C84 H84A 119.9 . . ? C74 C84 H84A 119.9 . . ? C102 C85 C73 120.6(2) . . ? C102 C85 C105 113.4(2) . . ? C73 C85 C105 126.0(2) . . ? C61 C86 C79 122.6(2) . . ? C61 C86 C96 118.2(2) . . ? C79 C86 C96 119.2(2) . . ? C106 C87 C80 120.6(2) . . ? C106 C87 C76 126.0(2) . . ? C80 C87 C76 113.4(2) . . ? C72 C88 C58 119.2(2) . . ? C72 C88 H88A 120.4 . . ? C58 C88 H88A 120.4 . . ? C67 C89 C69 119.9(2) . . ? C67 C89 C90 113.2(2) . . ? C69 C89 C90 126.8(2) . . ? C100 C90 C89 106.30(18) . . ? C100 C90 C102 105.54(19) . . ? C89 C90 C102 105.92(18) . . ? C100 C90 H90A 112.8 . . ? C89 C90 H90A 112.8 . . ? C102 C90 H90A 112.8 . . ? C60 C91 C66 120.3(2) . . ? C60 C91 C76 126.0(2) . . ? C66 C91 C76 113.5(2) . . ? N11 C92 N12 118.1(2) . . ? N11 C92 C70 121.8(2) . . ? N12 C92 C70 120.1(2) . . ? C80 C93 C98 119.9(2) . . ? C80 C93 H93A 120.1 . . ? C98 C93 H93A 120.1 . . ? C84 C94 C100 120.3(2) . . ? C84 C94 H94A 119.9 . . ? C100 C94 H94A 119.9 . . ? C99 C95 C100 119.8(2) . . ? C99 C95 C105 126.5(2) . . ? C100 C95 C105 113.5(2) . . ? N11 C96 N13 118.7(2) . . ? N11 C96 C86 121.9(2) . . ? N13 C96 C86 119.3(2) . . ? C80 C97 C66 107.63(19) . . ? C80 C97 C104 105.43(18) . . ? C66 C97 C104 103.69(19) . . ? C80 C97 H97A 113.1 . . ? C66 C97 H97A 113.1 . . ? C104 C97 H97A 113.1 . . ? C82 C98 C93 120.3(2) . . ? C82 C98 N18 120.9(2) . . ? C93 C98 N18 118.7(2) . . ? C95 C99 C74 119.7(2) . . ? C95 C99 H99A 120.2 . . ? C74 C99 H99A 120.2 . . ? C94 C100 C95 120.2(2) . . ? C94 C100 C90 127.3(2) . . ? C95 C100 C90 112.5(2) . . ? C104 C101 C65 118.3(2) . . ? C104 C101 H10A 120.9 . . ? C65 C101 H10A 120.9 . . ? C85 C102 C77 120.6(2) . . ? C85 C102 C90 112.78(19) . . ? C77 C102 C90 126.6(2) . . ? N16 C103 N18 118.1(2) . . ? N16 C103 C72 121.6(2) . . ? N18 C103 C72 120.3(2) . . ? C78 C104 C101 121.3(2) . . ? C78 C104 C97 113.9(2) . . ? C101 C104 C97 124.7(2) . . ? C95 C105 C85 105.15(17) . . ? C95 C105 C67 105.74(19) . . ? C85 C105 C67 105.65(19) . . ? C95 C105 H10B 113.2 . . ? C85 C105 H10B 113.2 . . ? C67 C105 H10B 113.2 . . ? C87 C106 C82 119.0(2) . . ? C87 C106 H10C 120.5 . . ? C82 C106 H10C 120.5 . . ? N16 C107 N17 118.4(2) . . ? N16 C107 C58 121.6(2) . . ? N17 C107 C58 120.02(19) . . ? C75 C108 N17 122.6(2) . . ? C75 C108 C73 120.0(2) . . ? N17 C108 C73 117.5(2) . . ? 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 C3 C1 C2 C14 3.0(4) . . . . ? C2 C1 C3 C4 -1.4(5) . . . . ? C1 C3 C4 C9 0.2(4) . . . . ? C23 C5 C8 C19 -0.6(4) . . . . ? C3 C4 C9 C14 -0.7(4) . . . . ? C3 C4 C9 C13 -177.9(2) . . . . ? C40 C7 C11 C33 1.1(4) . . . . ? C15 C7 C11 C33 -179.6(2) . . . . ? C4 C9 C13 C18 122.1(3) . . . . ? C14 C9 C13 C18 -55.3(3) . . . . ? C4 C9 C13 C40 -126.6(3) . . . . ? C14 C9 C13 C40 56.0(3) . . . . ? C1 C2 C14 C9 -3.6(4) . . . . ? C1 C2 C14 C15 176.5(2) . . . . ? C4 C9 C14 C2 2.6(4) . . . . ? C13 C9 C14 C2 -179.9(2) . . . . ? C4 C9 C14 C15 -177.5(2) . . . . ? C13 C9 C14 C15 0.1(3) . . . . ? C2 C14 C15 C24 -124.5(3) . . . . ? C9 C14 C15 C24 55.5(3) . . . . ? C2 C14 C15 C7 123.6(3) . . . . ? C9 C14 C15 C7 -56.4(3) . . . . ? C11 C7 C15 C24 125.6(3) . . . . ? C40 C7 C15 C24 -55.1(3) . . . . ? C11 C7 C15 C14 -121.5(3) . . . . ? C40 C7 C15 C14 57.9(3) . . . . ? C40 C13 C18 C31 123.3(2) . . . . ? C9 C13 C18 C31 -125.3(3) . . . . ? C40 C13 C18 C24 -56.0(2) . . . . ? C9 C13 C18 C24 55.4(3) . . . . ? C5 C8 C19 C36 0.2(4) . . . . ? C22 C10 C20 N4 -180(100) . . . . ? C41 C10 C20 N4 1(4) . . . . ? C25 C12 C21 N9 153(6) . . . . ? C44 C12 C21 N9 -23(6) . . . . ? C41 C10 C22 C30 -1.1(4) . . . . ? C20 C10 C22 C30 179.9(3) . . . . ? C8 C5 C23 C35 0.0(4) . . . . ? C38 C6 C24 C18 1.0(3) . . . . ? C38 C6 C24 C15 177.6(2) . . . . ? C31 C18 C24 C6 -2.9(3) . . . . ? C13 C18 C24 C6 176.4(2) . . . . ? C31 C18 C24 C15 -179.9(2) . . . . ? C13 C18 C24 C15 -0.6(3) . . . . ? C14 C15 C24 C6 127.5(3) . . . . ? C7 C15 C24 C6 -120.7(3) . . . . ? C14 C15 C24 C18 -55.8(3) . . . . ? C7 C15 C24 C18 56.1(3) . . . . ? C44 C12 C25 C17 -1.9(4) . . . . ? C21 C12 C25 C17 -178.4(3) . . . . ? C34 C17 C25 C12 178.6(3) . . . . ? C28 C17 C25 C12 0.5(4) . . . . ? C44 N6 C28 N8 178.0(2) . . . . ? C44 N6 C28 C17 -0.9(4) . . . . ? C38 N8 C28 N6 7.5(4) . . . . ? C38 N8 C28 C17 -173.6(2) . . . . ? C25 C17 C28 N6 1.0(4) . . . . ? C34 C17 C28 N6 -177.2(3) . . . . ? C25 C17 C28 N8 -177.9(2) . . . . ? C34 C17 C28 N8 3.9(4) . . . . ? C10 C22 C30 C16 -179.8(3) . . . . ? C10 C22 C30 C54 0.7(4) . . . . ? N5 C16 C30 C22 132(4) . . . . ? N5 C16 C30 C54 -48(4) . . . . ? C38 C26 C31 C18 1.1(3) . . . . ? C24 C18 C31 C26 1.9(3) . . . . ? C13 C18 C31 C26 -177.4(2) . . . . ? C42 C32 C33 C11 -0.8(4) . . . . ? C42 C32 C33 N2 175.2(2) . . . . ? C7 C11 C33 C32 0.5(3) . . . . ? C7 C11 C33 N2 -175.9(2) . . . . ? C41 N2 C33 C32 46.9(4) . . . . ? C41 N2 C33 C11 -136.9(3) . . . . ? C25 C17 C34 N10 -155(8) . . . . ? C28 C17 C34 N10 24(8) . . . . ? C5 C23 C35 C36 1.0(4) . . . . ? C5 C23 C35 C29 -179.4(2) . . . . ? C39 C29 C35 C36 -55.9(3) . . . . ? C46 C29 C35 C36 55.1(2) . . . . ? C39 C29 C35 C23 124.4(3) . . . . ? C46 C29 C35 C23 -124.6(2) . . . . ? C8 C19 C36 C35 0.8(4) . . . . ? C8 C19 C36 C53 179.2(2) . . . . ? C23 C35 C36 C19 -1.4(4) . . . . ? C29 C35 C36 C19 178.9(2) . . . . ? C23 C35 C36 C53 180.0(2) . . . . ? C29 C35 C36 C53 0.3(3) . . . . ? C31 C26 C38 C6 -3.0(4) . . . . ? C31 C26 C38 N8 175.9(2) . . . . ? C24 C6 C38 C26 1.9(3) . . . . ? C24 C6 C38 N8 -177.00(19) . . . . ? C28 N8 C38 C26 -63.5(3) . . . . ? C28 N8 C38 C6 115.4(3) . . . . ? C35 C29 C39 C47 -127.8(3) . . . . ? C46 C29 C39 C47 120.9(3) . . . . ? C35 C29 C39 C48 57.5(3) . . . . ? C46 C29 C39 C48 -53.8(2) . . . . ? C11 C7 C40 C42 -2.3(4) . . . . ? C15 C7 C40 C42 178.3(2) . . . . ? C11 C7 C40 C13 178.0(2) . . . . ? C15 C7 C40 C13 -1.3(3) . . . . ? C18 C13 C40 C7 56.8(3) . . . . ? C9 C13 C40 C7 -54.8(3) . . . . ? C18 C13 C40 C42 -122.7(3) . . . . ? C9 C13 C40 C42 125.6(3) . . . . ? C54 N1 C41 N2 178.2(2) . . . . ? C54 N1 C41 C10 0.3(4) . . . . ? C33 N2 C41 N1 -3.7(4) . . . . ? C33 N2 C41 C10 174.2(2) . . . . ? C22 C10 C41 N1 0.6(4) . . . . ? C20 C10 C41 N1 179.6(2) . . . . ? C22 C10 C41 N2 -177.2(2) . . . . ? C20 C10 C41 N2 1.8(4) . . . . ? C33 C32 C42 C40 -0.5(4) . . . . ? C7 C40 C42 C32 2.0(4) . . . . ? C13 C40 C42 C32 -178.4(2) . . . . ? C28 N6 C44 N7 178.9(2) . . . . ? C28 N6 C44 C12 -0.6(4) . . . . ? C50 N7 C44 N6 -1.5(4) . . . . ? C50 N7 C44 C12 178.0(3) . . . . ? C25 C12 C44 N6 2.0(4) . . . . ? C21 C12 C44 N6 178.6(3) . . . . ? C25 C12 C44 N7 -177.4(3) . . . . ? C21 C12 C44 N7 -0.9(4) . . . . ? C49 C45 C46 C51 0.4(3) . . . . ? C53 C45 C46 C51 176.7(2) . . . . ? C49 C45 C46 C29 -177.6(2) . . . . ? C53 C45 C46 C29 -1.3(3) . . . . ? C39 C29 C46 C51 -120.5(2) . . . . ? C35 C29 C46 C51 127.8(2) . . . . ? C39 C29 C46 C45 57.4(2) . . . . ? C35 C29 C46 C45 -54.4(2) . . . . ? C52 C37 C47 C39 3.0(4) . . . . ? C48 C39 C47 C37 3.1(3) . . . . ? C29 C39 C47 C37 -171.3(2) . . . . ? C52 C43 C48 C39 1.8(3) . . . . ? C52 C43 C48 C53 174.5(2) . . . . ? C47 C39 C48 C43 -5.5(4) . . . . ? C29 C39 C48 C43 169.6(2) . . . . ? C47 C39 C48 C53 -179.1(2) . . . . ? C29 C39 C48 C53 -4.0(3) . . . . ? C46 C45 C49 C50 -1.6(3) . . . . ? C53 C45 C49 C50 -177.5(2) . . . . ? C51 C27 C50 C49 1.6(4) . . . . ? C51 C27 C50 N7 178.1(2) . . . . ? C45 C49 C50 C27 0.6(4) . . . . ? C45 C49 C50 N7 -176.1(2) . . . . ? C44 N7 C50 C27 32.6(4) . . . . ? C44 N7 C50 C49 -150.8(3) . . . . ? C45 C46 C51 C27 1.8(3) . . . . ? C29 C46 C51 C27 179.5(2) . . . . ? C50 C27 C51 C46 -2.8(4) . . . . ? C47 C37 C52 C43 -7.0(4) . . . . ? C47 C37 C52 N3 171.6(2) . . . . ? C48 C43 C52 C37 4.5(3) . . . . ? C48 C43 C52 N3 -174.1(2) . . . . ? C54 N3 C52 C37 -48.4(4) . . . . ? C54 N3 C52 C43 130.2(3) . . . . ? C49 C45 C53 C48 120.4(2) . . . . ? C46 C45 C53 C48 -55.7(3) . . . . ? C49 C45 C53 C36 -127.2(2) . . . . ? C46 C45 C53 C36 56.7(2) . . . . ? C43 C48 C53 C45 -114.2(3) . . . . ? C39 C48 C53 C45 59.0(3) . . . . ? C43 C48 C53 C36 135.1(2) . . . . ? C39 C48 C53 C36 -51.7(2) . . . . ? C19 C36 C53 C45 125.5(2) . . . . ? C35 C36 C53 C45 -56.0(3) . . . . ? C19 C36 C53 C48 -125.0(3) . . . . ? C35 C36 C53 C48 53.5(3) . . . . ? C41 N1 C54 N3 178.0(2) . . . . ? C41 N1 C54 C30 -0.7(4) . . . . ? C52 N3 C54 N1 -2.1(4) . . . . ? C52 N3 C54 C30 176.7(2) . . . . ? C22 C30 C54 N1 0.2(4) . . . . ? C16 C30 C54 N1 -179.3(3) . . . . ? C22 C30 C54 N3 -178.5(3) . . . . ? C16 C30 C54 N3 2.0(4) . . . . ? C88 C58 C59 N19 -156(6) . . . . ? C107 C58 C59 N19 25(7) . . . . ? C62 C57 C60 C91 -0.2(4) . . . . ? C60 C57 C62 C68 0.0(5) . . . . ? C69 C56 C64 C63 -1.2(4) . . . . ? C67 C63 C64 C56 1.4(4) . . . . ? C96 N13 C65 C83 -47.6(4) . . . . ? C96 N13 C65 C101 136.0(3) . . . . ? C64 C63 C67 C89 -1.3(3) . . . . ? C64 C63 C67 C105 177.9(2) . . . . ? C91 C66 C68 C62 0.0(4) . . . . ? C97 C66 C68 C62 176.8(2) . . . . ? C57 C62 C68 C66 0.1(4) . . . . ? C64 C56 C69 C89 0.8(4) . . . . ? C86 C61 C70 C55 -178.9(3) . . . . ? C86 C61 C70 C92 -0.4(4) . . . . ? N14 C55 C70 C61 141(9) . . . . ? N14 C55 C70 C92 -38(9) . . . . ? N20 C71 C72 C88 173(100) . . . . ? N20 C71 C72 C103 -8(6) . . . . ? C92 N12 C74 C84 47.1(4) . . . . ? C92 N12 C74 C99 -133.2(3) . . . . ? C108 C75 C77 C102 0.7(3) . . . . ? C87 C76 C78 C104 -55.5(2) . . . . ? C91 C76 C78 C104 56.4(2) . . . . ? C87 C76 C78 C81 126.5(2) . . . . ? C91 C76 C78 C81 -121.6(2) . . . . ? C104 C78 C81 C83 -2.3(3) . . . . ? C76 C78 C81 C83 175.5(2) . . . . ? N13 C65 C83 C81 -176.4(2) . . . . ? C101 C65 C83 C81 -0.1(3) . . . . ? C78 C81 C83 C65 1.9(3) . . . . ? C99 C74 C84 C94 1.9(3) . . . . ? N12 C74 C84 C94 -178.5(2) . . . . ? C108 C73 C85 C102 -0.2(3) . . . . ? C108 C73 C85 C105 177.6(2) . . . . ? C70 C61 C86 C79 -179.8(3) . . . . ? C70 C61 C86 C96 1.3(4) . . . . ? N15 C79 C86 C61 -177(100) . . . . ? N15 C79 C86 C96 2(3) . . . . ? C93 C80 C87 C106 1.1(3) . . . . ? C97 C80 C87 C106 178.96(19) . . . . ? C93 C80 C87 C76 -178.4(2) . . . . ? C97 C80 C87 C76 -0.5(3) . . . . ? C78 C76 C87 C106 -123.5(2) . . . . ? C91 C76 C87 C106 126.4(2) . . . . ? C78 C76 C87 C80 56.0(2) . . . . ? C91 C76 C87 C80 -54.2(2) . . . . ? C71 C72 C88 C58 178.0(3) . . . . ? C103 C72 C88 C58 -1.1(4) . . . . ? C107 C58 C88 C72 -1.9(4) . . . . ? C59 C58 C88 C72 178.3(3) . . . . ? C63 C67 C89 C69 0.9(3) . . . . ? C105 C67 C89 C69 -178.4(2) . . . . ? C63 C67 C89 C90 177.6(2) . . . . ? C105 C67 C89 C90 -1.6(3) . . . . ? C56 C69 C89 C67 -0.6(3) . . . . ? C56 C69 C89 C90 -176.9(2) . . . . ? C67 C89 C90 C100 57.1(2) . . . . ? C69 C89 C90 C100 -126.4(2) . . . . ? C67 C89 C90 C102 -54.9(2) . . . . ? C69 C89 C90 C102 121.6(2) . . . . ? C57 C60 C91 C66 0.3(4) . . . . ? C57 C60 C91 C76 -175.1(2) . . . . ? C68 C66 C91 C60 -0.2(3) . . . . ? C97 C66 C91 C60 -177.5(2) . . . . ? C68 C66 C91 C76 175.7(2) . . . . ? C97 C66 C91 C76 -1.5(3) . . . . ? C87 C76 C91 C60 -128.8(2) . . . . ? C78 C76 C91 C60 120.1(2) . . . . ? C87 C76 C91 C66 55.5(2) . . . . ? C78 C76 C91 C66 -55.7(2) . . . . ? C96 N11 C92 N12 -178.6(2) . . . . ? C96 N11 C92 C70 1.5(4) . . . . ? C74 N12 C92 N11 3.3(4) . . . . ? C74 N12 C92 C70 -176.7(2) . . . . ? C61 C70 C92 N11 -1.0(4) . . . . ? C55 C70 C92 N11 177.5(3) . . . . ? C61 C70 C92 N12 179.0(3) . . . . ? C55 C70 C92 N12 -2.5(4) . . . . ? C87 C80 C93 C98 0.0(3) . . . . ? C97 C80 C93 C98 -177.6(2) . . . . ? C74 C84 C94 C100 -1.5(3) . . . . ? C92 N11 C96 N13 -179.4(2) . . . . ? C92 N11 C96 C86 -0.5(4) . . . . ? C65 N13 C96 N11 -5.1(4) . . . . ? C65 N13 C96 C86 176.0(2) . . . . ? C61 C86 C96 N11 -0.8(4) . . . . ? C79 C86 C96 N11 -179.8(2) . . . . ? C61 C86 C96 N13 178.0(2) . . . . ? C79 C86 C96 N13 -1.0(4) . . . . ? C93 C80 C97 C66 -126.8(2) . . . . ? C87 C80 C97 C66 55.5(2) . . . . ? C93 C80 C97 C104 123.0(2) . . . . ? C87 C80 C97 C104 -54.7(2) . . . . ? C68 C66 C97 C80 129.2(3) . . . . ? C91 C66 C97 C80 -53.7(2) . . . . ? C68 C66 C97 C104 -119.4(3) . . . . ? C91 C66 C97 C104 57.6(2) . . . . ? C106 C82 C98 C93 1.4(3) . . . . ? C106 C82 C98 N18 178.79(19) . . . . ? C80 C93 C98 C82 -1.3(3) . . . . ? C80 C93 C98 N18 -178.7(2) . . . . ? C103 N18 C98 C82 64.9(3) . . . . ? C103 N18 C98 C93 -117.7(3) . . . . ? C100 C95 C99 C74 -0.6(3) . . . . ? C105 C95 C99 C74 -176.1(2) . . . . ? C84 C74 C99 C95 -0.8(3) . . . . ? N12 C74 C99 C95 179.5(2) . . . . ? C84 C94 C100 C95 0.1(3) . . . . ? C84 C94 C100 C90 178.3(2) . . . . ? C99 C95 C100 C94 1.0(3) . . . . ? C105 C95 C100 C94 177.1(2) . . . . ? C99 C95 C100 C90 -177.5(2) . . . . ? C105 C95 C100 C90 -1.4(3) . . . . ? C89 C90 C100 C94 126.4(2) . . . . ? C102 C90 C100 C94 -121.4(2) . . . . ? C89 C90 C100 C95 -55.3(2) . . . . ? C102 C90 C100 C95 56.9(2) . . . . ? C83 C65 C101 C104 -1.2(3) . . . . ? N13 C65 C101 C104 175.3(2) . . . . ? C73 C85 C102 C77 -0.7(3) . . . . ? C105 C85 C102 C77 -178.8(2) . . . . ? C73 C85 C102 C90 176.6(2) . . . . ? C105 C85 C102 C90 -1.5(3) . . . . ? C75 C77 C102 C85 0.4(3) . . . . ? C75 C77 C102 C90 -176.4(2) . . . . ? C100 C90 C102 C85 -55.5(2) . . . . ? C89 C90 C102 C85 57.0(2) . . . . ? C100 C90 C102 C77 121.6(2) . . . . ? C89 C90 C102 C77 -126.0(2) . . . . ? C107 N16 C103 N18 177.0(2) . . . . ? C107 N16 C103 C72 -2.4(3) . . . . ? C98 N18 C103 N16 -5.0(4) . . . . ? C98 N18 C103 C72 174.3(2) . . . . ? C88 C72 C103 N16 3.3(4) . . . . ? C71 C72 C103 N16 -175.8(2) . . . . ? C88 C72 C103 N18 -176.0(2) . . . . ? C71 C72 C103 N18 4.9(4) . . . . ? C81 C78 C104 C101 1.0(3) . . . . ? C76 C78 C104 C101 -177.1(2) . . . . ? C81 C78 C104 C97 178.13(19) . . . . ? C76 C78 C104 C97 0.0(3) . . . . ? C65 C101 C104 C78 0.7(3) . . . . ? C65 C101 C104 C97 -176.1(2) . . . . ? C80 C97 C104 C78 55.3(3) . . . . ? C66 C97 C104 C78 -57.6(2) . . . . ? C80 C97 C104 C101 -127.6(2) . . . . ? C66 C97 C104 C101 119.4(2) . . . . ? C99 C95 C105 C85 120.6(2) . . . . ? C100 C95 C105 C85 -55.2(2) . . . . ? C99 C95 C105 C67 -127.9(2) . . . . ? C100 C95 C105 C67 56.3(2) . . . . ? C102 C85 C105 C95 56.7(2) . . . . ? C73 C85 C105 C95 -121.2(2) . . . . ? C102 C85 C105 C67 -54.8(2) . . . . ? C73 C85 C105 C67 127.2(2) . . . . ? C63 C67 C105 C95 126.4(2) . . . . ? C89 C67 C105 C95 -54.4(2) . . . . ? C63 C67 C105 C85 -122.5(2) . . . . ? C89 C67 C105 C85 56.7(2) . . . . ? C80 C87 C106 C82 -0.9(3) . . . . ? C76 C87 C106 C82 178.6(2) . . . . ? C98 C82 C106 C87 -0.4(3) . . . . ? C103 N16 C107 N17 179.0(2) . . . . ? C103 N16 C107 C58 -0.8(4) . . . . ? C108 N17 C107 N16 -2.5(4) . . . . ? C108 N17 C107 C58 177.3(2) . . . . ? C88 C58 C107 N16 3.0(4) . . . . ? C59 C58 C107 N16 -177.2(2) . . . . ? C88 C58 C107 N17 -176.8(2) . . . . ? C59 C58 C107 N17 3.0(4) . . . . ? C77 C75 C108 N17 179.4(2) . . . . ? C77 C75 C108 C73 -1.6(3) . . . . ? C107 N17 C108 C75 -33.8(4) . . . . ? C107 N17 C108 C73 147.1(2) . . . . ? C85 C73 C108 C75 1.4(3) . . . . ? C85 C73 C108 N17 -179.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.305 _refine_diff_density_min -0.272 _refine_diff_density_rms 0.057 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.033 0.459 0.051 3471 956 ' ' _platon_squeeze_details ; ; # Attachment '1-2.cif' data_sa92a _database_code_depnum_ccdc_archive 'CCDC 742050' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C81 H45 N15 O5' _chemical_formula_weight 1308.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.478(4) _cell_length_b 20.112(4) _cell_length_c 22.165(4) _cell_angle_alpha 65.87(3) _cell_angle_beta 80.27(3) _cell_angle_gamma 79.76(3) _cell_volume 6957(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2704 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9589 _exptl_absorpt_correction_T_max 0.9887 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 71381 _diffrn_reflns_av_R_equivalents 0.0738 _diffrn_reflns_av_sigmaI/netI 0.0850 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 24494 _reflns_number_gt 19000 _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 full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+10.4637P] 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 24494 _refine_ls_number_parameters 1450 _refine_ls_number_restraints 153 _refine_ls_R_factor_all 0.1790 _refine_ls_R_factor_gt 0.1474 _refine_ls_wR_factor_ref 0.3829 _refine_ls_wR_factor_gt 0.3610 _refine_ls_goodness_of_fit_ref 1.255 _refine_ls_restrained_S_all 1.258 _refine_ls_shift/su_max 0.988 _refine_ls_shift/su_mean 0.029 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 N1 N 0.3794(2) 0.4308(2) 0.3896(2) 0.0338(10) Uani 1 1 d . . . N2 N 0.5120(2) 0.4298(2) 0.3912(2) 0.0400(11) Uani 1 1 d . . . H2A H 0.5583 0.4038 0.3935 0.048 Uiso 1 1 calc R . . N3 N 0.2465(2) 0.4334(2) 0.3892(2) 0.0380(11) Uani 1 1 d . . . H3A H 0.2080 0.4132 0.3849 0.046 Uiso 1 1 calc R . . N4 N 0.6142(3) 0.2717(3) 0.3773(3) 0.0544(14) Uani 1 1 d . . . N5 N 0.2131(3) 0.2762(3) 0.3730(4) 0.075(2) Uani 1 1 d . . . N6 N 0.4109(2) 0.8651(3) 0.1151(2) 0.0372(10) Uani 1 1 d . . . N7 N 0.2790(2) 0.8553(3) 0.1221(2) 0.0399(11) Uani 1 1 d . . . H7A H 0.2386 0.8645 0.0997 0.048 Uiso 1 1 calc R . . N8 N 0.5409(2) 0.8743(3) 0.1110(2) 0.0407(11) Uani 1 1 d . . . H8A H 0.5843 0.8911 0.0875 0.049 Uiso 1 1 calc R . . N9 N 0.2240(3) 0.9213(4) -0.0379(3) 0.076(2) Uani 1 1 d . . . N10 N 0.6220(3) 0.9427(3) -0.0573(2) 0.0525(13) Uani 1 1 d . . . N11 N 1.0660(2) 0.0570(3) 0.0788(2) 0.0345(10) Uani 1 1 d . . . N12 N 1.1973(2) 0.0469(3) 0.0879(2) 0.0416(11) Uani 1 1 d . . . H12A H 1.2450 0.0533 0.0680 0.050 Uiso 1 1 calc R . . N13 N 0.9334(2) 0.0656(3) 0.0728(2) 0.0400(11) Uani 1 1 d . . . H13A H 0.8956 0.0788 0.0471 0.048 Uiso 1 1 calc R . . N14 N 1.2975(3) 0.1022(4) -0.0744(3) 0.081(2) Uani 1 1 d . . . N15 N 0.8975(3) 0.1204(3) -0.0899(2) 0.0490(13) Uani 1 1 d . . . N16 N 0.9210(2) 0.2338(2) 0.3832(2) 0.0321(10) Uani 1 1 d . . . N17 N 1.0556(2) 0.2333(2) 0.3754(2) 0.0346(10) Uani 1 1 d . . . H17A H 1.0939 0.2586 0.3709 0.042 Uiso 1 1 calc R . . N18 N 0.7886(2) 0.2317(2) 0.3897(2) 0.0331(10) Uani 1 1 d . . . H18A H 0.7409 0.2523 0.3963 0.040 Uiso 1 1 calc R . . N19 N 1.0914(3) 0.4065(3) 0.3634(4) 0.074(2) Uani 1 1 d . . . N20 N 0.6883(3) 0.3889(3) 0.4080(3) 0.0533(14) Uani 1 1 d . . . C1 C 0.7824(5) 0.6721(4) 0.4146(4) 0.077(3) Uani 1 1 d . . . H1B H 0.8370 0.6630 0.4184 0.093 Uiso 1 1 calc R . . C2 C 0.7545(4) 0.6573(4) 0.3678(4) 0.0614(19) Uani 1 1 d . . . H2B H 0.7890 0.6378 0.3394 0.074 Uiso 1 1 calc R . . C3 C 0.7318(5) 0.7003(4) 0.4568(4) 0.071(2) Uani 1 1 d . . . H3B H 0.7526 0.7109 0.4884 0.085 Uiso 1 1 calc R . . C4 C 0.6490(4) 0.7135(4) 0.4532(3) 0.0594(19) Uani 1 1 d . . . H4A H 0.6140 0.7319 0.4822 0.071 Uiso 1 1 calc R . . C5 C -0.0204(3) 0.7868(3) 0.4495(3) 0.0468(14) Uani 1 1 d . . . H5A H -0.0495 0.8077 0.4790 0.056 Uiso 1 1 calc R . . C6 C 0.5895(3) 0.7721(3) 0.2073(3) 0.0358(12) Uani 1 1 d . . . H6B H 0.6242 0.7538 0.1782 0.043 Uiso 1 1 calc R . . C7 C 0.5735(3) 0.6085(3) 0.3533(3) 0.0371(12) Uani 1 1 d . . . C8 C -0.0580(3) 0.7746(3) 0.4058(3) 0.0489(15) Uani 1 1 d . . . H8B H -0.1130 0.7868 0.4060 0.059 Uiso 1 1 calc R . . C9 C 0.6222(4) 0.6980(3) 0.4051(3) 0.0475(15) Uani 1 1 d . . . C10 C 0.4699(3) 0.3277(3) 0.3809(3) 0.0377(12) Uani 1 1 d . . . C11 C 0.5681(3) 0.5420(3) 0.3513(3) 0.0404(13) Uani 1 1 d . . . H11B H 0.6043 0.5245 0.3224 0.048 Uiso 1 1 calc R . . C12 C 0.3503(3) 0.9062(3) 0.0137(3) 0.0426(14) Uani 1 1 d . . . C13 C 0.5364(3) 0.7094(3) 0.3915(3) 0.0403(13) Uani 1 1 d . . . H13B H 0.4992 0.7282 0.4222 0.048 Uiso 1 1 calc R . . C14 C 0.6742(3) 0.6716(3) 0.3625(3) 0.0474(15) Uani 1 1 d . . . C15 C 0.6342(3) 0.6606(3) 0.3121(3) 0.0409(13) Uani 1 1 d . . . H15A H 0.6716 0.6420 0.2814 0.049 Uiso 1 1 calc R . . C16 C 0.2679(3) 0.2986(3) 0.3743(4) 0.0562(18) Uani 1 1 d . . . C17 C 0.4866(3) 0.9147(3) 0.0075(3) 0.0384(13) Uani 1 1 d . . . C18 C 0.5348(3) 0.7602(3) 0.3188(3) 0.0342(12) Uani 1 1 d . . . C19 C -0.0170(3) 0.7446(3) 0.3610(3) 0.0389(13) Uani 1 1 d . . . H19A H -0.0433 0.7369 0.3307 0.047 Uiso 1 1 calc R . . C20 C 0.5489(3) 0.2948(3) 0.3789(3) 0.0442(14) Uani 1 1 d . . . C21 C 0.2813(3) 0.9163(4) -0.0166(3) 0.0530(17) Uani 1 1 d . . . C22 C 0.4090(3) 0.2962(3) 0.3746(3) 0.0465(15) Uani 1 1 d . . . H22A H 0.4191 0.2513 0.3685 0.056 Uiso 1 1 calc R . . C23 C 0.0594(3) 0.7688(3) 0.4505(3) 0.0403(13) Uani 1 1 d . . . H23A H 0.0853 0.7770 0.4808 0.048 Uiso 1 1 calc R . . C24 C 0.5870(3) 0.7339(3) 0.2760(3) 0.0365(12) Uani 1 1 d . . . C25 C 0.4205(3) 0.9257(3) -0.0236(3) 0.0437(14) Uani 1 1 d . . . H25A H 0.4234 0.9467 -0.0708 0.052 Uiso 1 1 calc R . . C26 C 0.4916(3) 0.8656(3) 0.2249(3) 0.0388(13) Uani 1 1 d . . . H26A H 0.4606 0.9117 0.2071 0.047 Uiso 1 1 calc R . . C27 C 0.3013(3) 0.8326(3) 0.2364(3) 0.0377(12) Uani 1 1 d . . . H27A H 0.3423 0.8630 0.2200 0.045 Uiso 1 1 calc R . . C28 C 0.4785(3) 0.8844(3) 0.0785(3) 0.0359(12) Uani 1 1 d . . . C29 C 0.1897(3) 0.7158(3) 0.4012(3) 0.0334(11) Uani 1 1 d . . . H29A H 0.2164 0.7245 0.4333 0.040 Uiso 1 1 calc R . . C30 C 0.3331(3) 0.3309(3) 0.3771(3) 0.0422(14) Uani 1 1 d . . . C31 C 0.4881(3) 0.8267(3) 0.2933(3) 0.0367(12) Uani 1 1 d . . . H31A H 0.4540 0.8455 0.3223 0.044 Uiso 1 1 calc R . . C32 C 0.4549(3) 0.5277(3) 0.4320(3) 0.0373(12) Uani 1 1 d . . . H32A H 0.4134 0.5002 0.4580 0.045 Uiso 1 1 calc R . . C33 C 0.5095(3) 0.5008(3) 0.3919(3) 0.0340(12) Uani 1 1 d . . . C34 C 0.5611(3) 0.9311(3) -0.0292(3) 0.0431(14) Uani 1 1 d . . . C35 C 0.1018(3) 0.7382(3) 0.4065(3) 0.0320(11) Uani 1 1 d . . . C36 C 0.0640(3) 0.7263(3) 0.3622(3) 0.0360(12) Uani 1 1 d . . . C37 C 0.2564(3) 0.5086(3) 0.4501(3) 0.0364(12) Uani 1 1 d . . . H37A H 0.2848 0.4680 0.4814 0.044 Uiso 1 1 calc R . . C38 C 0.5406(3) 0.8371(3) 0.1824(3) 0.0368(12) Uani 1 1 d . . . C39 C 0.2002(3) 0.6347(3) 0.4101(3) 0.0352(12) Uani 1 1 d . . . C40 C 0.5201(3) 0.6355(3) 0.3957(3) 0.0371(12) Uani 1 1 d . . . C41 C 0.4522(3) 0.3972(3) 0.3876(3) 0.0339(12) Uani 1 1 d . . . C42 C 0.4602(3) 0.5948(3) 0.4345(3) 0.0368(12) Uani 1 1 d . . . H42A H 0.4230 0.6126 0.4627 0.044 Uiso 1 1 calc R . . C43 C 0.1781(3) 0.5563(3) 0.3579(3) 0.0338(12) Uani 1 1 d . . . H43A H 0.1548 0.5490 0.3257 0.041 Uiso 1 1 calc R . . C44 C 0.3472(3) 0.8757(3) 0.0842(3) 0.0370(12) Uani 1 1 d . . . C45 C 0.1816(3) 0.7457(3) 0.2841(3) 0.0338(12) Uani 1 1 d . . . C46 C 0.2203(3) 0.7567(3) 0.3286(3) 0.0309(11) Uani 1 1 d . . . C47 C 0.2446(3) 0.5767(3) 0.4548(3) 0.0339(12) Uani 1 1 d . . . H47A H 0.2665 0.5835 0.4880 0.041 Uiso 1 1 calc R . . C48 C 0.1642(3) 0.6231(3) 0.3643(3) 0.0329(11) Uani 1 1 d . . . C49 C 0.2030(3) 0.7766(3) 0.2165(2) 0.0298(11) Uani 1 1 d . . . H49A H 0.1771 0.7676 0.1866 0.036 Uiso 1 1 calc R . . C50 C 0.2631(3) 0.8213(3) 0.1924(3) 0.0327(11) Uani 1 1 d . . . C51 C 0.2803(3) 0.7996(3) 0.3051(3) 0.0334(12) Uani 1 1 d . . . H51A H 0.3074 0.8069 0.3352 0.040 Uiso 1 1 calc R . . C52 C 0.2272(3) 0.4998(3) 0.4000(3) 0.0347(12) Uani 1 1 d . . . C53 C 0.1192(3) 0.6932(3) 0.3184(3) 0.0345(12) Uani 1 1 d . . . H53A H 0.0920 0.6848 0.2863 0.041 Uiso 1 1 calc R . . C54 C 0.3204(3) 0.3990(3) 0.3851(3) 0.0346(12) Uani 1 1 d . . . C55 C 1.2341(4) 0.0956(4) -0.0523(3) 0.0568(18) Uani 1 1 d . . . C56 C 1.3527(3) -0.1354(3) 0.4513(3) 0.0469(15) Uani 1 1 d . . . H56A H 1.3744 -0.1781 0.4853 0.056 Uiso 1 1 calc R . . C57 C 0.6122(4) -0.0937(4) 0.3514(3) 0.0525(16) Uani 1 1 d . . . H57A H 0.5842 -0.1352 0.3722 0.063 Uiso 1 1 calc R . . C58 C 0.9708(3) 0.3410(3) 0.3779(3) 0.0374(13) Uani 1 1 d . . . C59 C 1.0368(3) 0.3785(3) 0.3700(4) 0.0514(16) Uani 1 1 d . . . C60 C 0.6869(3) -0.0982(3) 0.3680(3) 0.0420(13) Uani 1 1 d . . . H60A H 0.7101 -0.1426 0.3992 0.050 Uiso 1 1 calc R . . C61 C 1.0942(3) 0.1037(3) -0.0595(3) 0.0405(13) Uani 1 1 d . . . H61A H 1.1037 0.1202 -0.1065 0.049 Uiso 1 1 calc R . . C62 C 0.5787(3) -0.0304(4) 0.3054(3) 0.0515(16) Uani 1 1 d . . . H62A H 0.5282 -0.0286 0.2938 0.062 Uiso 1 1 calc R . . C63 C 1.3656(3) -0.0151(3) 0.3658(3) 0.0405(13) Uani 1 1 d . . . H63A H 1.3963 0.0240 0.3414 0.049 Uiso 1 1 calc R . . C64 C 1.3973(4) -0.0788(4) 0.4154(3) 0.0521(16) Uani 1 1 d . . . H64A H 1.4496 -0.0832 0.4243 0.063 Uiso 1 1 calc R . . C65 C 0.9103(3) 0.0403(3) 0.1421(3) 0.0345(12) Uani 1 1 d . . . C66 C 0.6921(3) 0.0284(3) 0.2913(3) 0.0335(12) Uani 1 1 d . . . C67 C 1.2901(3) -0.0092(3) 0.3524(3) 0.0329(12) Uani 1 1 d . . . C68 C 0.6183(3) 0.0311(3) 0.2756(3) 0.0455(14) Uani 1 1 d . . . H68A H 0.5945 0.0752 0.2443 0.055 Uiso 1 1 calc R . . C69 C 1.2761(3) -0.1307(3) 0.4386(3) 0.0405(13) Uani 1 1 d . . . H69A H 1.2460 -0.1702 0.4630 0.049 Uiso 1 1 calc R . . C70 C 1.1555(3) 0.0879(3) -0.0218(3) 0.0423(14) Uani 1 1 d . . . C71 C 0.7530(3) 0.3680(3) 0.4004(3) 0.0411(13) Uani 1 1 d . . . C72 C 0.8322(3) 0.3374(3) 0.3918(3) 0.0332(12) Uani 1 1 d . . . C73 C 1.1479(3) 0.1484(3) 0.3396(3) 0.0318(11) Uani 1 1 d . . . H73A H 1.1778 0.1876 0.3131 0.038 Uiso 1 1 calc R . . C74 C 1.1874(3) 0.0197(3) 0.1583(2) 0.0319(11) Uani 1 1 d . . . C75 C 1.0343(3) 0.1036(3) 0.4160(3) 0.0331(11) Uani 1 1 d . . . H75A H 0.9876 0.1121 0.4421 0.040 Uiso 1 1 calc R . . C76 C 0.8107(3) -0.0321(3) 0.3461(2) 0.0291(11) Uani 1 1 d . . . H76A H 0.8358 -0.0787 0.3788 0.035 Uiso 1 1 calc R . . C77 C 1.0587(3) 0.0338(3) 0.4162(2) 0.0302(11) Uani 1 1 d . . . H77A H 1.0285 -0.0052 0.4421 0.036 Uiso 1 1 calc R . . C78 C 0.8529(3) -0.0112(3) 0.2762(3) 0.0296(11) Uani 1 1 d . . . C79 C 0.9529(3) 0.1102(3) -0.0647(3) 0.0373(12) Uani 1 1 d . . . C80 C 0.7714(3) 0.0982(3) 0.3191(2) 0.0283(11) Uani 1 1 d . . . C81 C 0.9181(3) -0.0498(3) 0.2547(2) 0.0314(11) Uani 1 1 d . . . H81A H 0.9435 -0.0932 0.2856 0.038 Uiso 1 1 calc R . . C82 C 0.8301(3) 0.0996(3) 0.4274(2) 0.0320(11) Uani 1 1 d . . . H82A H 0.8491 0.1003 0.4648 0.038 Uiso 1 1 calc R . . C83 C 0.9457(3) -0.0242(3) 0.1877(3) 0.0337(12) Uani 1 1 d . . . H83A H 0.9895 -0.0510 0.1727 0.040 Uiso 1 1 calc R . . C84 C 1.1437(3) -0.0369(3) 0.1952(2) 0.0322(11) Uani 1 1 d . . . H84A H 1.1204 -0.0587 0.1732 0.039 Uiso 1 1 calc R . . C85 C 1.1724(3) 0.0790(3) 0.3410(2) 0.0292(11) Uani 1 1 d . . . C86 C 1.0188(3) 0.0954(3) -0.0286(3) 0.0354(12) Uani 1 1 d . . . C87 C 0.8074(3) 0.0332(3) 0.3646(2) 0.0301(11) Uani 1 1 d . . . C88 C 0.8952(3) 0.3742(3) 0.3858(3) 0.0409(13) Uani 1 1 d . . . H88A H 0.8865 0.4216 0.3872 0.049 Uiso 1 1 calc R . . C89 C 1.2442(3) -0.0670(3) 0.3893(2) 0.0330(11) Uani 1 1 d . . . C90 C 1.1615(3) -0.0506(3) 0.3702(2) 0.0317(11) Uani 1 1 d . . . H90A H 1.1292 -0.0916 0.3965 0.038 Uiso 1 1 calc R . . C91 C 0.7268(3) -0.0372(3) 0.3383(3) 0.0328(11) Uani 1 1 d . . . C92 C 1.1390(3) 0.0639(3) 0.0487(3) 0.0388(13) Uani 1 1 d . . . C93 C 0.7657(3) 0.1631(3) 0.3273(2) 0.0292(11) Uani 1 1 d . . . H93A H 0.7414 0.2072 0.2965 0.035 Uiso 1 1 calc R . . C94 C 1.1329(3) -0.0628(3) 0.2642(3) 0.0306(11) Uani 1 1 d . . . H94A H 1.1022 -0.1017 0.2893 0.037 Uiso 1 1 calc R . . C95 C 1.2144(3) 0.0250(3) 0.2592(3) 0.0310(11) Uani 1 1 d . . . C96 C 1.0068(3) 0.0719(3) 0.0416(3) 0.0346(12) Uani 1 1 d . . . C97 C 0.7451(3) 0.0882(3) 0.2614(2) 0.0318(11) Uani 1 1 d . . . H97A H 0.7202 0.1348 0.2287 0.038 Uiso 1 1 calc R . . C98 C 0.7963(3) 0.1639(3) 0.3818(3) 0.0292(11) Uani 1 1 d . . . C99 C 1.2241(3) 0.0517(3) 0.1897(3) 0.0326(11) Uani 1 1 d . . . H99A H 1.2547 0.0907 0.1644 0.039 Uiso 1 1 calc R . . C100 C 1.1682(3) -0.0306(3) 0.2959(3) 0.0303(11) Uani 1 1 d . . . C101 C 0.8463(3) 0.0800(3) 0.1639(3) 0.0340(12) Uani 1 1 d . . . H10A H 0.8225 0.1246 0.1333 0.041 Uiso 1 1 calc R . . C102 C 1.1274(3) 0.0214(3) 0.3785(2) 0.0307(11) Uani 1 1 d . . . C103 C 0.8484(3) 0.2670(3) 0.3880(3) 0.0312(11) Uani 1 1 d . . . C104 C 0.8177(3) 0.0539(3) 0.2306(3) 0.0314(11) Uani 1 1 d . . . C105 C 1.2454(3) 0.0558(3) 0.3016(3) 0.0306(11) Uani 1 1 d . . . H10B H 1.2776 0.0967 0.2747 0.037 Uiso 1 1 calc R . . C106 C 0.8366(3) 0.0332(3) 0.4191(3) 0.0316(11) Uani 1 1 d . . . H10C H 0.8606 -0.0109 0.4502 0.038 Uiso 1 1 calc R . . C107 C 0.9820(3) 0.2681(3) 0.3793(3) 0.0322(11) Uani 1 1 d . . . C108 C 1.0782(3) 0.1610(3) 0.3776(2) 0.0305(11) Uani 1 1 d . . . O1 O 0.3720(6) 0.6221(7) 0.2638(5) 0.120(4) Uani 0.628(10) 1 d PDU . . C109 C 0.4308(7) 0.6683(7) 0.2232(6) 0.078(4) Uani 0.628(10) 1 d PDU . . C110 C 0.4320(15) 0.6713(13) 0.1523(7) 0.187(11) Uani 0.628(10) 1 d PDU . . C111 C 0.3752(15) 0.6162(13) 0.1590(9) 0.189(10) Uani 0.628(10) 1 d PDU . . C112 C 0.3566(12) 0.5734(10) 0.2347(9) 0.144(7) Uani 0.628(10) 1 d PDU . . O2 O 0.0111(7) 0.1314(6) 0.2241(6) 0.112(4) Uani 0.594(11) 1 d PDU . . C113 C -0.0446(9) 0.1794(9) 0.2475(8) 0.113(6) Uani 0.594(11) 1 d PDU . . C114 C -0.024(2) 0.2574(9) 0.2007(13) 0.111(11) Uani 0.297(6) 1 d PDU . . C115 C 0.032(2) 0.2465(11) 0.1416(13) 0.132(14) Uani 0.297(6) 1 d PDU . . C116 C 0.0322(9) 0.1636(9) 0.1546(7) 0.095(5) Uani 0.594(11) 1 d PDU . . O3 O 0.3563(3) 0.1300(3) 0.4180(3) 0.0821(16) Uani 1 1 d . . . C117 C 0.2939(4) 0.0929(5) 0.4641(4) 0.070(2) Uani 1 1 d . . . O4 O 0.1760(5) 0.2088(5) 0.7947(3) 0.139(3) Uani 1 1 d . . . C118 C 0.2264(6) 0.1616(5) 0.7645(4) 0.085(3) Uani 1 1 d . . . O5 O 0.5030(6) 0.9173(13) 0.5356(5) 0.084(7) Uani 0.60(4) 1 d PD A 1 C119 C 0.439(7) 0.914(12) 0.587(8) 0.085(18) Uani 0.60(4) 1 d PD A 1 O9 O 0.5032(11) 0.9530(16) 0.561(2) 0.128(17) Uani 0.40(4) 1 d PD A 2 C123 C 0.433(11) 0.917(18) 0.578(13) 0.085(18) Uani 0.40(4) 1 d PD A 2 O6 O 0.9420(9) 0.6840(9) 0.2459(8) 0.138(7) Uani 0.575(17) 1 d PDU . . C120 C 0.9920(13) 0.7040(15) 0.1839(10) 0.158(10) Uani 0.575(17) 1 d PDU . . O7 O 0.4612(9) 0.1562(9) 0.1987(8) 0.132(7) Uani 0.517(16) 1 d PU . . C121 C 0.4398(12) 0.1123(12) 0.1680(10) 0.105(7) Uani 0.517(16) 1 d PU . . O8 O 0.921(2) 0.5467(19) 0.2725(17) 0.142(11) Uani 0.25 1 d PDU . . C122 C 0.977(3) 0.579(3) 0.290(3) 0.139(17) Uani 0.25 1 d PDU . . O11 O 0.9836(9) 0.5611(9) 0.4979(7) 0.112(4) Uani 0.50 1 d PDU B 2 C125 C 0.970(2) 0.563(2) 0.4342(12) 0.079(11) Uani 0.25 1 d PDU B 2 O12 O 0.972(2) 0.502(2) 0.4705(19) 0.103(9) Uani 0.25 1 d PU . 3 C126 C 0.948(2) 0.538(3) 0.426(2) 0.081(11) Uani 0.25 1 d PU C 3 O10 O 0.9666(14) 0.4877(13) 0.4403(13) 0.070(6) Uani 0.25 1 d PDU D 1 C124 C 0.959(6) 0.542(5) 0.469(5) 0.19(4) Uani 0.25 1 d PDU . 1 O13 O 0.3582(4) 0.1989(4) 0.2830(3) 0.108(2) Uani 1 1 d . . . O14 O 0.7770(8) 0.7005(9) 0.1547(11) 0.155(8) Uani 0.50 1 d P . . O15 O 0.2547(12) 0.2936(14) 0.1985(10) 0.226(13) Uani 0.50 1 d P . . 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 N1 0.027(2) 0.028(2) 0.051(3) -0.020(2) -0.0102(19) 0.0002(17) N2 0.026(2) 0.031(2) 0.071(3) -0.026(2) -0.010(2) -0.0022(18) N3 0.023(2) 0.033(2) 0.066(3) -0.026(2) -0.010(2) -0.0009(18) N4 0.033(3) 0.053(3) 0.090(4) -0.042(3) -0.017(3) 0.008(2) N5 0.032(3) 0.069(4) 0.162(7) -0.081(4) -0.024(3) 0.005(3) N6 0.023(2) 0.050(3) 0.043(3) -0.022(2) -0.0028(19) -0.0036(19) N7 0.018(2) 0.062(3) 0.044(3) -0.022(2) -0.0091(19) -0.005(2) N8 0.026(2) 0.057(3) 0.036(2) -0.012(2) -0.0047(19) -0.010(2) N9 0.033(3) 0.153(7) 0.053(3) -0.048(4) -0.005(3) -0.019(3) N10 0.034(3) 0.081(4) 0.045(3) -0.027(3) 0.000(2) -0.009(3) N11 0.021(2) 0.054(3) 0.027(2) -0.016(2) -0.0054(17) -0.0011(19) N12 0.022(2) 0.065(3) 0.035(2) -0.016(2) -0.0053(19) -0.004(2) N13 0.023(2) 0.070(3) 0.033(2) -0.022(2) -0.0079(18) -0.009(2) N14 0.037(3) 0.152(7) 0.035(3) -0.011(4) -0.005(2) -0.025(4) N15 0.033(3) 0.081(4) 0.041(3) -0.029(3) -0.014(2) -0.004(2) N16 0.019(2) 0.037(2) 0.047(3) -0.025(2) -0.0052(18) 0.0021(17) N17 0.022(2) 0.034(2) 0.055(3) -0.025(2) -0.0043(19) -0.0023(17) N18 0.020(2) 0.036(2) 0.053(3) -0.026(2) -0.0091(19) 0.0018(17) N19 0.028(3) 0.058(4) 0.158(6) -0.064(4) -0.014(3) -0.003(2) N20 0.034(3) 0.047(3) 0.093(4) -0.044(3) -0.013(3) 0.008(2) C1 0.063(5) 0.065(5) 0.079(6) 0.018(4) -0.035(4) -0.036(4) C2 0.045(4) 0.051(4) 0.078(5) -0.001(4) -0.028(3) -0.020(3) C3 0.088(6) 0.055(4) 0.063(5) 0.014(4) -0.050(4) -0.041(4) C4 0.075(5) 0.050(4) 0.050(4) 0.002(3) -0.028(3) -0.032(3) C5 0.044(3) 0.039(3) 0.052(4) -0.020(3) 0.006(3) 0.002(3) C6 0.025(3) 0.040(3) 0.047(3) -0.020(3) -0.006(2) -0.007(2) C7 0.029(3) 0.032(3) 0.050(3) -0.013(3) -0.014(2) -0.001(2) C8 0.032(3) 0.037(3) 0.065(4) -0.014(3) 0.005(3) 0.004(2) C9 0.052(4) 0.040(3) 0.046(3) -0.001(3) -0.018(3) -0.024(3) C10 0.028(3) 0.035(3) 0.057(3) -0.026(3) -0.010(2) 0.003(2) C11 0.031(3) 0.038(3) 0.054(3) -0.020(3) -0.012(3) 0.005(2) C12 0.029(3) 0.061(4) 0.037(3) -0.018(3) -0.007(2) -0.004(3) C13 0.047(3) 0.037(3) 0.042(3) -0.015(3) -0.014(3) -0.013(2) C14 0.045(3) 0.028(3) 0.054(4) 0.006(3) -0.019(3) -0.011(2) C15 0.034(3) 0.034(3) 0.054(3) -0.015(3) -0.007(3) -0.005(2) C16 0.032(3) 0.042(3) 0.114(6) -0.052(4) -0.014(3) 0.005(3) C17 0.025(3) 0.055(4) 0.036(3) -0.020(3) 0.002(2) -0.008(2) C18 0.037(3) 0.031(3) 0.041(3) -0.015(2) -0.009(2) -0.014(2) C19 0.031(3) 0.024(3) 0.056(3) -0.009(3) -0.008(3) -0.001(2) C20 0.035(3) 0.036(3) 0.074(4) -0.033(3) -0.012(3) 0.000(2) C21 0.032(3) 0.097(5) 0.031(3) -0.025(3) -0.001(2) -0.012(3) C22 0.030(3) 0.041(3) 0.082(4) -0.038(3) -0.016(3) 0.003(2) C23 0.042(3) 0.028(3) 0.044(3) -0.009(2) -0.005(3) 0.002(2) C24 0.026(3) 0.031(3) 0.053(3) -0.013(3) -0.008(2) -0.010(2) C25 0.033(3) 0.061(4) 0.038(3) -0.019(3) -0.001(2) -0.010(3) C26 0.030(3) 0.040(3) 0.047(3) -0.014(3) -0.010(2) -0.006(2) C27 0.026(3) 0.044(3) 0.049(3) -0.024(3) -0.005(2) -0.005(2) C28 0.021(3) 0.044(3) 0.044(3) -0.018(3) -0.008(2) -0.003(2) C29 0.035(3) 0.027(3) 0.039(3) -0.014(2) -0.004(2) -0.006(2) C30 0.022(3) 0.039(3) 0.076(4) -0.032(3) -0.009(3) 0.001(2) C31 0.032(3) 0.041(3) 0.040(3) -0.016(3) -0.009(2) -0.009(2) C32 0.025(3) 0.035(3) 0.055(3) -0.018(3) -0.010(2) -0.004(2) C33 0.023(3) 0.027(3) 0.053(3) -0.015(2) -0.009(2) -0.003(2) C34 0.030(3) 0.065(4) 0.036(3) -0.021(3) -0.006(2) -0.005(3) C35 0.030(3) 0.020(2) 0.042(3) -0.010(2) -0.001(2) 0.000(2) C36 0.034(3) 0.024(3) 0.045(3) -0.009(2) -0.005(2) -0.002(2) C37 0.027(3) 0.031(3) 0.049(3) -0.014(3) -0.010(2) 0.002(2) C38 0.026(3) 0.045(3) 0.039(3) -0.010(3) -0.009(2) -0.016(2) C39 0.032(3) 0.035(3) 0.043(3) -0.021(3) -0.004(2) -0.001(2) C40 0.043(3) 0.034(3) 0.034(3) -0.009(2) -0.014(2) -0.006(2) C41 0.028(3) 0.031(3) 0.046(3) -0.019(2) -0.007(2) 0.000(2) C42 0.033(3) 0.037(3) 0.041(3) -0.014(3) -0.013(2) -0.003(2) C43 0.024(3) 0.037(3) 0.046(3) -0.021(3) -0.008(2) -0.002(2) C44 0.025(3) 0.045(3) 0.046(3) -0.023(3) -0.005(2) -0.001(2) C45 0.027(3) 0.027(3) 0.048(3) -0.017(2) -0.010(2) 0.005(2) C46 0.027(3) 0.025(3) 0.043(3) -0.016(2) -0.009(2) 0.003(2) C47 0.034(3) 0.029(3) 0.038(3) -0.012(2) -0.011(2) 0.001(2) C48 0.022(2) 0.031(3) 0.047(3) -0.018(2) 0.000(2) -0.003(2) C49 0.023(2) 0.035(3) 0.038(3) -0.022(2) -0.009(2) 0.004(2) C50 0.025(3) 0.038(3) 0.036(3) -0.016(2) -0.003(2) -0.001(2) C51 0.025(3) 0.037(3) 0.048(3) -0.023(3) -0.012(2) -0.002(2) C52 0.021(2) 0.027(3) 0.057(3) -0.019(3) -0.005(2) 0.001(2) C53 0.028(3) 0.036(3) 0.045(3) -0.020(3) -0.013(2) 0.002(2) C54 0.024(3) 0.033(3) 0.051(3) -0.020(3) -0.011(2) 0.002(2) C55 0.035(3) 0.099(5) 0.030(3) -0.014(3) -0.004(3) -0.019(3) C56 0.048(4) 0.051(4) 0.045(3) -0.028(3) -0.017(3) 0.019(3) C57 0.042(3) 0.054(4) 0.077(5) -0.038(4) 0.002(3) -0.019(3) C58 0.025(3) 0.034(3) 0.061(4) -0.026(3) -0.009(2) -0.002(2) C59 0.030(3) 0.041(3) 0.095(5) -0.040(4) -0.010(3) 0.006(3) C60 0.041(3) 0.039(3) 0.053(3) -0.025(3) 0.001(3) -0.009(2) C61 0.035(3) 0.058(4) 0.029(3) -0.016(3) -0.003(2) -0.011(3) C62 0.029(3) 0.065(4) 0.077(4) -0.041(4) -0.005(3) -0.013(3) C63 0.027(3) 0.060(4) 0.046(3) -0.035(3) -0.009(2) 0.007(2) C64 0.037(3) 0.075(5) 0.049(4) -0.031(3) -0.019(3) 0.014(3) C65 0.027(3) 0.045(3) 0.034(3) -0.017(2) -0.008(2) -0.003(2) C66 0.028(3) 0.040(3) 0.039(3) -0.024(3) 0.002(2) -0.006(2) C67 0.030(3) 0.041(3) 0.035(3) -0.025(2) -0.006(2) 0.005(2) C68 0.035(3) 0.052(4) 0.062(4) -0.037(3) -0.009(3) 0.002(3) C69 0.045(3) 0.044(3) 0.032(3) -0.019(3) -0.003(2) 0.005(3) C70 0.028(3) 0.065(4) 0.035(3) -0.018(3) -0.003(2) -0.013(3) C71 0.031(3) 0.036(3) 0.066(4) -0.031(3) -0.013(3) 0.004(2) C72 0.024(3) 0.033(3) 0.049(3) -0.024(3) -0.008(2) 0.004(2) C73 0.026(3) 0.036(3) 0.038(3) -0.019(2) -0.008(2) -0.002(2) C74 0.022(2) 0.042(3) 0.031(3) -0.015(2) -0.008(2) 0.004(2) C75 0.026(3) 0.034(3) 0.043(3) -0.020(2) -0.004(2) 0.002(2) C76 0.032(3) 0.028(3) 0.033(3) -0.018(2) -0.002(2) -0.005(2) C77 0.024(2) 0.033(3) 0.032(3) -0.011(2) -0.003(2) -0.004(2) C78 0.024(2) 0.031(3) 0.040(3) -0.019(2) -0.007(2) -0.004(2) C79 0.030(3) 0.055(4) 0.028(3) -0.019(3) 0.001(2) -0.005(2) C80 0.021(2) 0.032(3) 0.034(3) -0.014(2) -0.004(2) -0.004(2) C81 0.031(3) 0.030(3) 0.034(3) -0.012(2) -0.008(2) -0.001(2) C82 0.026(3) 0.042(3) 0.033(3) -0.017(2) -0.003(2) -0.007(2) C83 0.023(3) 0.045(3) 0.041(3) -0.029(3) -0.001(2) 0.001(2) C84 0.025(3) 0.040(3) 0.038(3) -0.022(2) -0.009(2) 0.003(2) C85 0.023(2) 0.035(3) 0.033(3) -0.017(2) -0.007(2) 0.000(2) C86 0.023(3) 0.049(3) 0.036(3) -0.017(3) -0.009(2) 0.000(2) C87 0.028(3) 0.030(3) 0.034(3) -0.017(2) 0.003(2) -0.004(2) C88 0.031(3) 0.036(3) 0.064(4) -0.029(3) -0.009(3) 0.001(2) C89 0.037(3) 0.032(3) 0.032(3) -0.019(2) -0.007(2) 0.006(2) C90 0.027(3) 0.037(3) 0.036(3) -0.020(2) -0.004(2) -0.001(2) C91 0.030(3) 0.038(3) 0.037(3) -0.024(2) 0.002(2) -0.005(2) C92 0.023(3) 0.052(3) 0.041(3) -0.018(3) -0.007(2) -0.002(2) C93 0.021(2) 0.028(3) 0.037(3) -0.013(2) 0.000(2) -0.0035(19) C94 0.020(2) 0.028(3) 0.045(3) -0.016(2) -0.006(2) 0.0008(19) C95 0.023(2) 0.035(3) 0.039(3) -0.018(2) -0.010(2) 0.004(2) C96 0.024(3) 0.045(3) 0.038(3) -0.019(3) -0.002(2) -0.006(2) C97 0.027(3) 0.040(3) 0.035(3) -0.021(2) -0.005(2) -0.002(2) C98 0.018(2) 0.031(3) 0.045(3) -0.023(2) -0.003(2) 0.0003(19) C99 0.020(2) 0.038(3) 0.039(3) -0.016(2) -0.006(2) 0.004(2) C100 0.024(2) 0.028(3) 0.039(3) -0.016(2) -0.003(2) 0.002(2) C101 0.030(3) 0.042(3) 0.034(3) -0.017(2) -0.009(2) -0.002(2) C102 0.029(3) 0.033(3) 0.032(3) -0.016(2) -0.006(2) 0.002(2) C103 0.028(3) 0.031(3) 0.039(3) -0.016(2) -0.011(2) 0.000(2) C104 0.023(2) 0.038(3) 0.043(3) -0.024(2) -0.008(2) -0.002(2) C105 0.023(2) 0.032(3) 0.038(3) -0.015(2) -0.007(2) 0.000(2) C106 0.024(3) 0.032(3) 0.038(3) -0.015(2) 0.000(2) -0.002(2) C107 0.029(3) 0.028(3) 0.048(3) -0.021(2) -0.007(2) -0.002(2) C108 0.025(3) 0.033(3) 0.035(3) -0.016(2) -0.005(2) 0.001(2) O1 0.104(7) 0.143(8) 0.099(7) -0.041(6) -0.009(5) 0.006(6) C109 0.067(7) 0.077(7) 0.096(8) -0.030(6) -0.027(6) -0.017(5) C110 0.186(14) 0.180(13) 0.187(14) -0.064(9) 0.001(9) -0.042(9) C111 0.208(13) 0.201(13) 0.183(13) -0.092(9) -0.026(9) -0.044(9) C112 0.159(11) 0.139(11) 0.140(11) -0.057(8) 0.005(8) -0.045(8) O2 0.107(7) 0.093(7) 0.149(8) -0.045(6) -0.059(6) -0.005(5) C113 0.095(9) 0.131(10) 0.112(9) -0.047(8) -0.003(7) -0.019(7) C114 0.125(14) 0.093(13) 0.117(14) -0.054(10) -0.006(9) 0.009(9) C115 0.133(16) 0.134(16) 0.123(16) -0.041(10) -0.006(10) -0.026(10) C116 0.088(8) 0.114(9) 0.098(8) -0.068(7) -0.010(6) 0.018(7) O3 0.073(4) 0.068(3) 0.105(4) -0.028(3) -0.024(3) -0.009(3) C117 0.066(5) 0.083(5) 0.063(4) -0.027(4) -0.007(4) -0.015(4) O4 0.177(8) 0.137(7) 0.078(4) -0.026(5) 0.027(5) -0.037(6) C118 0.108(7) 0.083(6) 0.071(5) -0.038(5) 0.014(5) -0.029(5) O5 0.056(6) 0.129(14) 0.075(7) -0.044(6) -0.010(5) -0.018(6) C119 0.091(17) 0.099(16) 0.08(4) -0.05(3) 0.01(3) -0.031(19) O9 0.076(12) 0.110(18) 0.18(3) -0.022(18) -0.033(13) -0.026(11) C123 0.091(17) 0.099(16) 0.08(4) -0.05(3) 0.01(3) -0.031(19) O6 0.132(9) 0.156(10) 0.136(9) -0.056(7) -0.039(7) -0.024(7) C120 0.141(13) 0.162(13) 0.164(13) -0.050(9) -0.026(9) -0.024(9) O7 0.120(9) 0.147(10) 0.130(9) -0.060(7) -0.023(7) 0.004(7) C121 0.107(11) 0.131(11) 0.102(10) -0.066(8) -0.019(7) -0.017(8) O8 0.148(14) 0.132(14) 0.139(14) -0.053(10) 0.003(9) -0.012(9) C122 0.14(2) 0.15(2) 0.140(19) -0.057(11) -0.022(10) -0.016(10) O11 0.130(9) 0.098(8) 0.107(8) -0.039(7) -0.015(7) -0.010(7) C125 0.080(14) 0.077(14) 0.081(14) -0.033(10) -0.008(9) -0.007(9) O12 0.108(12) 0.101(12) 0.099(12) -0.045(10) -0.007(9) 0.007(9) C126 0.082(14) 0.081(14) 0.085(13) -0.032(10) -0.021(9) -0.011(9) O10 0.079(10) 0.067(10) 0.078(9) -0.041(8) -0.018(8) -0.003(7) C124 0.19(4) 0.19(4) 0.19(4) -0.074(19) -0.019(11) -0.024(11) O13 0.120(5) 0.104(5) 0.103(5) -0.043(4) -0.006(4) -0.023(4) O14 0.080(9) 0.153(14) 0.31(2) -0.182(16) 0.044(11) -0.029(9) O15 0.163(17) 0.23(2) 0.133(15) 0.049(15) -0.015(13) 0.060(16) _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 N1 C41 1.334(6) . ? N1 C54 1.342(6) . ? N2 C41 1.358(6) . ? N2 C33 1.426(6) . ? N3 C54 1.360(6) . ? N3 C52 1.425(6) . ? N4 C20 1.155(7) . ? N5 C16 1.138(7) . ? N6 C28 1.337(6) . ? N6 C44 1.344(7) . ? N7 C44 1.359(7) . ? N7 C50 1.423(7) . ? N8 C28 1.347(6) . ? N8 C38 1.448(7) . ? N9 C21 1.149(7) . ? N10 C34 1.149(7) . ? N11 C92 1.339(6) . ? N11 C96 1.347(6) . ? N12 C92 1.357(6) . ? N12 C74 1.417(6) . ? N13 C96 1.351(6) . ? N13 C65 1.416(7) . ? N14 C55 1.141(7) . ? N15 C79 1.144(6) . ? N16 C103 1.333(6) . ? N16 C107 1.341(6) . ? N17 C107 1.358(6) . ? N17 C108 1.420(6) . ? N18 C103 1.352(6) . ? N18 C98 1.426(6) . ? N19 C59 1.152(7) . ? N20 C71 1.144(7) . ? C1 C2 1.371(11) . ? C1 C3 1.399(12) . ? C2 C14 1.396(8) . ? C3 C4 1.435(10) . ? C4 C9 1.396(8) . ? C5 C8 1.377(9) . ? C5 C23 1.378(8) . ? C6 C38 1.386(8) . ? C6 C24 1.392(8) . ? C7 C11 1.376(7) . ? C7 C40 1.411(8) . ? C7 C15 1.530(7) . ? C8 C19 1.399(8) . ? C9 C14 1.395(9) . ? C9 C13 1.539(8) . ? C10 C22 1.384(7) . ? C10 C20 1.422(7) . ? C10 C41 1.440(7) . ? C11 C33 1.388(7) . ? C12 C25 1.380(8) . ? C12 C21 1.421(8) . ? C12 C44 1.423(8) . ? C13 C18 1.517(8) . ? C13 C40 1.525(7) . ? C14 C15 1.518(8) . ? C15 C24 1.525(7) . ? C16 C30 1.431(7) . ? C17 C25 1.384(7) . ? C17 C28 1.427(7) . ? C17 C34 1.429(7) . ? C18 C31 1.386(7) . ? C18 C24 1.401(8) . ? C19 C36 1.399(7) . ? C22 C30 1.388(7) . ? C23 C35 1.401(7) . ? C26 C31 1.389(8) . ? C26 C38 1.393(8) . ? C27 C50 1.380(7) . ? C27 C51 1.402(8) . ? C29 C35 1.520(7) . ? C29 C46 1.528(7) . ? C29 C39 1.542(7) . ? C30 C54 1.425(7) . ? C32 C33 1.385(7) . ? C32 C42 1.392(7) . ? C35 C36 1.389(7) . ? C36 C53 1.516(7) . ? C37 C52 1.381(7) . ? C37 C47 1.392(7) . ? C39 C47 1.391(7) . ? C39 C48 1.394(7) . ? C40 C42 1.390(7) . ? C43 C48 1.382(7) . ? C43 C52 1.399(7) . ? C45 C49 1.379(7) . ? C45 C46 1.393(7) . ? C45 C53 1.534(7) . ? C46 C51 1.373(7) . ? C48 C53 1.530(7) . ? C49 C50 1.397(7) . ? C55 C70 1.429(8) . ? C56 C64 1.378(9) . ? C56 C69 1.393(8) . ? C57 C62 1.371(9) . ? C57 C60 1.392(8) . ? C58 C88 1.387(7) . ? C58 C107 1.433(7) . ? C58 C59 1.435(7) . ? C60 C91 1.384(7) . ? C61 C70 1.382(7) . ? C61 C86 1.382(7) . ? C62 C68 1.389(8) . ? C63 C67 1.376(7) . ? C63 C64 1.399(8) . ? C65 C101 1.391(7) . ? C65 C83 1.394(7) . ? C66 C68 1.378(7) . ? C66 C91 1.414(8) . ? C66 C97 1.509(7) . ? C67 C89 1.414(7) . ? C67 C105 1.522(7) . ? C69 C89 1.397(7) . ? C70 C92 1.429(8) . ? C71 C72 1.425(7) . ? C72 C88 1.393(7) . ? C72 C103 1.428(7) . ? C73 C85 1.375(7) . ? C73 C108 1.405(7) . ? C74 C84 1.374(7) . ? C74 C99 1.405(7) . ? C75 C77 1.391(7) . ? C75 C108 1.391(7) . ? C76 C87 1.519(6) . ? C76 C78 1.521(7) . ? C76 C91 1.529(7) . ? C77 C102 1.389(7) . ? C78 C81 1.390(7) . ? C78 C104 1.398(7) . ? C79 C86 1.434(7) . ? C80 C93 1.377(7) . ? C80 C87 1.403(7) . ? C80 C97 1.525(7) . ? C81 C83 1.387(7) . ? C82 C98 1.380(7) . ? C82 C106 1.404(7) . ? C84 C94 1.390(7) . ? C85 C102 1.402(7) . ? C85 C105 1.535(7) . ? C86 C96 1.418(7) . ? C87 C106 1.387(7) . ? C89 C90 1.518(7) . ? C90 C100 1.517(7) . ? C90 C102 1.534(7) . ? C93 C98 1.405(7) . ? C94 C100 1.398(7) . ? C95 C100 1.385(7) . ? C95 C99 1.398(7) . ? C95 C105 1.525(7) . ? C97 C104 1.528(7) . ? C101 C104 1.387(7) . ? O1 C109 1.439(9) . ? O1 C112 1.455(9) . ? C109 C110 1.546(9) . ? C110 C111 1.562(9) . ? C111 C112 1.549(9) . ? O2 C116 1.415(9) . ? O2 C113 1.432(9) . ? C113 C114 1.552(10) . ? C114 C115 1.564(9) . ? C115 C116 1.568(10) . ? O3 C117 1.442(9) . ? O4 C118 1.467(11) . ? O5 C119 1.449(10) . ? O9 C123 1.450(10) . ? O6 C120 1.444(10) . ? O7 C121 1.44(2) . ? O8 C122 1.447(10) . ? O11 C125 1.451(10) . ? O12 C126 1.05(5) . ? O12 O12 1.73(9) 2_766 ? O10 C124 1.449(11) . ? C124 C124 2.2(2) 2_766 ? 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 C41 N1 C54 119.1(4) . . ? C41 N2 C33 128.5(4) . . ? C54 N3 C52 124.3(4) . . ? C28 N6 C44 119.1(5) . . ? C44 N7 C50 129.7(4) . . ? C28 N8 C38 123.7(4) . . ? C92 N11 C96 119.0(4) . . ? C92 N12 C74 125.2(4) . . ? C96 N13 C65 127.6(4) . . ? C103 N16 C107 119.7(4) . . ? C107 N17 C108 127.8(4) . . ? C103 N18 C98 125.5(4) . . ? C2 C1 C3 121.0(7) . . ? C1 C2 C14 118.7(8) . . ? C1 C3 C4 121.0(7) . . ? C9 C4 C3 116.7(7) . . ? C8 C5 C23 120.3(5) . . ? C38 C6 C24 118.8(5) . . ? C11 C7 C40 121.0(5) . . ? C11 C7 C15 126.2(5) . . ? C40 C7 C15 112.9(5) . . ? C5 C8 C19 121.6(5) . . ? C4 C9 C14 121.1(6) . . ? C4 C9 C13 125.5(6) . . ? C14 C9 C13 113.4(5) . . ? C22 C10 C20 122.2(5) . . ? C22 C10 C41 118.3(5) . . ? C20 C10 C41 119.4(5) . . ? C7 C11 C33 119.5(5) . . ? C25 C12 C21 121.8(5) . . ? C25 C12 C44 118.8(5) . . ? C21 C12 C44 119.4(5) . . ? C18 C13 C40 105.3(4) . . ? C18 C13 C9 105.4(4) . . ? C40 C13 C9 105.5(5) . . ? C2 C14 C9 121.5(6) . . ? C2 C14 C15 125.3(6) . . ? C9 C14 C15 113.2(5) . . ? C14 C15 C24 106.1(4) . . ? C14 C15 C7 105.4(5) . . ? C24 C15 C7 105.3(4) . . ? N5 C16 C30 175.8(6) . . ? C25 C17 C28 117.6(5) . . ? C25 C17 C34 122.0(5) . . ? C28 C17 C34 120.4(5) . . ? C31 C18 C24 120.1(5) . . ? C31 C18 C13 126.6(5) . . ? C24 C18 C13 113.3(5) . . ? C8 C19 C36 118.0(5) . . ? N4 C20 C10 176.1(6) . . ? N9 C21 C12 176.2(7) . . ? C10 C22 C30 119.5(5) . . ? C5 C23 C35 119.3(5) . . ? C6 C24 C18 120.5(5) . . ? C6 C24 C15 126.1(5) . . ? C18 C24 C15 113.3(5) . . ? C12 C25 C17 120.2(5) . . ? C31 C26 C38 120.0(5) . . ? C50 C27 C51 120.5(5) . . ? N6 C28 N8 117.5(5) . . ? N6 C28 C17 122.7(4) . . ? N8 C28 C17 119.7(5) . . ? C35 C29 C46 106.3(4) . . ? C35 C29 C39 105.4(4) . . ? C46 C29 C39 104.4(4) . . ? C22 C30 C54 118.7(5) . . ? C22 C30 C16 121.5(5) . . ? C54 C30 C16 119.8(5) . . ? C18 C31 C26 119.5(5) . . ? C33 C32 C42 120.5(5) . . ? C32 C33 C11 120.3(5) . . ? C32 C33 N2 123.6(5) . . ? C11 C33 N2 116.1(5) . . ? N10 C34 C17 178.1(7) . . ? C36 C35 C23 120.4(5) . . ? C36 C35 C29 113.8(4) . . ? C23 C35 C29 125.8(5) . . ? C35 C36 C19 120.4(5) . . ? C35 C36 C53 113.0(4) . . ? C19 C36 C53 126.6(5) . . ? C52 C37 C47 120.2(5) . . ? C6 C38 C26 121.0(5) . . ? C6 C38 N8 118.2(5) . . ? C26 C38 N8 120.9(5) . . ? C47 C39 C48 120.1(5) . . ? C47 C39 C29 126.7(5) . . ? C48 C39 C29 113.1(5) . . ? C42 C40 C7 118.9(5) . . ? C42 C40 C13 127.9(5) . . ? C7 C40 C13 113.1(5) . . ? N1 C41 N2 119.1(4) . . ? N1 C41 C10 122.2(4) . . ? N2 C41 C10 118.7(4) . . ? C40 C42 C32 119.8(5) . . ? C48 C43 C52 118.4(5) . . ? N6 C44 N7 118.4(5) . . ? N6 C44 C12 121.6(5) . . ? N7 C44 C12 120.0(5) . . ? C49 C45 C46 121.1(5) . . ? C49 C45 C53 125.6(5) . . ? C46 C45 C53 113.2(5) . . ? C51 C46 C45 119.7(5) . . ? C51 C46 C29 127.2(5) . . ? C45 C46 C29 113.0(4) . . ? C37 C47 C39 119.0(5) . . ? C43 C48 C39 120.8(5) . . ? C43 C48 C53 125.8(5) . . ? C39 C48 C53 112.9(4) . . ? C45 C49 C50 119.2(5) . . ? C27 C50 C49 119.8(5) . . ? C27 C50 N7 123.7(5) . . ? C49 C50 N7 116.5(4) . . ? C46 C51 C27 119.6(5) . . ? C37 C52 C43 120.8(5) . . ? C37 C52 N3 121.2(5) . . ? C43 C52 N3 117.9(5) . . ? C36 C53 C48 107.4(4) . . ? C36 C53 C45 105.6(4) . . ? C48 C53 C45 104.0(4) . . ? N1 C54 N3 117.9(4) . . ? N1 C54 C30 122.2(4) . . ? N3 C54 C30 119.9(4) . . ? N14 C55 C70 177.2(7) . . ? C64 C56 C69 120.9(6) . . ? C62 C57 C60 120.9(6) . . ? C88 C58 C107 118.9(4) . . ? C88 C58 C59 120.6(5) . . ? C107 C58 C59 120.5(5) . . ? N19 C59 C58 177.7(6) . . ? C91 C60 C57 119.2(6) . . ? C70 C61 C86 119.9(5) . . ? C57 C62 C68 120.2(5) . . ? C67 C63 C64 119.9(6) . . ? C56 C64 C63 120.2(5) . . ? C101 C65 C83 119.6(5) . . ? C101 C65 N13 117.5(5) . . ? C83 C65 N13 122.8(5) . . ? C68 C66 C91 119.6(5) . . ? C68 C66 C97 127.3(5) . . ? C91 C66 C97 113.1(4) . . ? C63 C67 C89 120.0(5) . . ? C63 C67 C105 127.6(5) . . ? C89 C67 C105 112.4(4) . . ? C66 C68 C62 120.1(6) . . ? C89 C69 C56 119.0(6) . . ? C61 C70 C92 118.6(5) . . ? C61 C70 C55 121.2(5) . . ? C92 C70 C55 120.1(5) . . ? N20 C71 C72 176.2(6) . . ? C88 C72 C71 122.4(5) . . ? C88 C72 C103 118.0(4) . . ? C71 C72 C103 119.5(4) . . ? C85 C73 C108 119.4(5) . . ? C84 C74 C99 120.5(5) . . ? C84 C74 N12 121.1(5) . . ? C99 C74 N12 118.4(5) . . ? C77 C75 C108 120.1(5) . . ? C87 C76 C78 106.4(4) . . ? C87 C76 C91 106.8(4) . . ? C78 C76 C91 104.5(4) . . ? C102 C77 C75 119.9(5) . . ? C81 C78 C104 119.8(5) . . ? C81 C78 C76 127.5(5) . . ? C104 C78 C76 112.7(4) . . ? N15 C79 C86 175.7(6) . . ? C93 C80 C87 120.2(4) . . ? C93 C80 C97 126.4(5) . . ? C87 C80 C97 113.4(4) . . ? C83 C81 C78 119.2(5) . . ? C98 C82 C106 120.6(5) . . ? C81 C83 C65 121.2(5) . . ? C74 C84 C94 121.2(5) . . ? C73 C85 C102 120.6(5) . . ? C73 C85 C105 126.5(5) . . ? C102 C85 C105 112.8(4) . . ? C61 C86 C96 118.3(4) . . ? C61 C86 C79 122.5(5) . . ? C96 C86 C79 119.1(5) . . ? C106 C87 C80 120.7(4) . . ? C106 C87 C76 126.6(5) . . ? C80 C87 C76 112.7(4) . . ? C58 C88 C72 119.4(5) . . ? C69 C89 C67 119.9(5) . . ? C69 C89 C90 126.7(5) . . ? C67 C89 C90 113.3(4) . . ? C100 C90 C89 106.8(4) . . ? C100 C90 C102 104.4(4) . . ? C89 C90 C102 105.6(4) . . ? C60 C91 C66 120.0(5) . . ? C60 C91 C76 127.3(5) . . ? C66 C91 C76 112.5(4) . . ? N11 C92 N12 117.5(5) . . ? N11 C92 C70 121.7(5) . . ? N12 C92 C70 120.8(5) . . ? C80 C93 C98 119.5(5) . . ? C84 C94 C100 118.7(5) . . ? C100 C95 C99 120.6(5) . . ? C100 C95 C105 113.4(4) . . ? C99 C95 C105 125.8(5) . . ? N11 C96 N13 118.1(5) . . ? N11 C96 C86 122.4(4) . . ? N13 C96 C86 119.5(4) . . ? C66 C97 C80 107.0(4) . . ? C66 C97 C104 104.0(4) . . ? C80 C97 C104 105.8(4) . . ? C82 C98 C93 120.2(4) . . ? C82 C98 N18 121.4(4) . . ? C93 C98 N18 118.4(4) . . ? C95 C99 C74 118.4(5) . . ? C95 C100 C94 120.5(5) . . ? C95 C100 C90 113.5(4) . . ? C94 C100 C90 126.0(5) . . ? C104 C101 C65 119.4(5) . . ? C77 C102 C85 119.8(5) . . ? C77 C102 C90 127.2(5) . . ? C85 C102 C90 113.0(4) . . ? N16 C103 N18 118.1(4) . . ? N16 C103 C72 122.5(4) . . ? N18 C103 C72 119.5(4) . . ? C101 C104 C78 120.8(5) . . ? C101 C104 C97 125.7(5) . . ? C78 C104 C97 113.4(4) . . ? C67 C105 C95 106.2(4) . . ? C67 C105 C85 105.9(4) . . ? C95 C105 C85 104.9(4) . . ? C87 C106 C82 118.7(5) . . ? N16 C107 N17 119.1(4) . . ? N16 C107 C58 121.3(4) . . ? N17 C107 C58 119.6(4) . . ? C75 C108 C73 120.1(5) . . ? C75 C108 N17 122.3(4) . . ? C73 C108 N17 117.6(4) . . ? C109 O1 C112 112.0(8) . . ? O1 C109 C110 105.9(7) . . ? C109 C110 C111 105.5(6) . . ? C110 C111 C112 105.3(6) . . ? O1 C112 C111 103.9(8) . . ? C116 O2 C113 112.2(11) . . ? O2 C113 C114 104.1(10) . . ? C113 C114 C115 104.9(7) . . ? C114 C115 C116 104.6(7) . . ? O2 C116 C115 102.7(11) . . ? C126 O12 O12 143(6) . 2_766 ? O10 C124 C124 80(5) . 2_766 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.931 _refine_diff_density_min -0.469 _refine_diff_density_rms 0.149 # Attachment '- 1-3.cif' data_1-3 _database_code_depnum_ccdc_archive 'CCDC 798301' #TrackingRef '- 1-3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C115.04 H99.74 N20 O12.82' _chemical_formula_weight 1967.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.445(4) _cell_length_b 20.049(4) _cell_length_c 22.132(4) _cell_angle_alpha 65.99(3) _cell_angle_beta 79.88(3) _cell_angle_gamma 79.54(3) _cell_volume 6909(2) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10950 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 26.0 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.946 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2065 _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9937 _exptl_absorpt_correction_T_max 0.9975 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 48620 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_sigmaI/netI 0.0897 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 25.02 _reflns_number_total 24235 _reflns_number_gt 16236 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear(Rigaku/MSC Inc., 2005)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _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^)+(0.1869P)^2^+4.3030P] 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 SHELXL _refine_ls_extinction_coef 0.0154(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 24235 _refine_ls_number_parameters 1465 _refine_ls_number_restraints 202 _refine_ls_R_factor_all 0.1370 _refine_ls_R_factor_gt 0.0998 _refine_ls_wR_factor_ref 0.3227 _refine_ls_wR_factor_gt 0.2844 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.25679(17) 1.06844(16) 0.60680(16) 0.0301(7) Uani 1 1 d . . . H1 H 0.2955 1.0895 0.6095 0.036 Uiso 1 1 calc R . . N2 N 0.12336(17) 1.07050(16) 0.60895(16) 0.0287(7) Uani 1 1 d . . . N3 N -0.00921(18) 1.07175(16) 0.60788(17) 0.0322(7) Uani 1 1 d . . . H3A H -0.0556 1.0982 0.6055 0.039 Uiso 1 1 calc R . . N4 N 0.2907(2) 1.2276(2) 0.6210(3) 0.0593(12) Uani 1 1 d . . . N5 N -0.1119(2) 1.2309(2) 0.6195(2) 0.0447(9) Uani 1 1 d . . . N6 N -0.03992(18) 0.62501(19) 0.88921(15) 0.0348(8) Uani 1 1 d . . . H6 H -0.0831 0.6070 0.9125 0.042 Uiso 1 1 calc R . . N7 N 0.09038(18) 0.63588(18) 0.88534(15) 0.0308(7) Uani 1 1 d . . . N8 N 0.22188(18) 0.64570(18) 0.87845(15) 0.0318(7) Uani 1 1 d . . . H8 H 0.2621 0.6370 0.9007 0.038 Uiso 1 1 calc R . . N9 N -0.1223(2) 0.5558(2) 1.05784(17) 0.0445(9) Uani 1 1 d . . . N10 N 0.2764(2) 0.5804(3) 1.03796(18) 0.0572(12) Uani 1 1 d . . . N11 N 0.28602(17) 0.73174(16) 0.39001(15) 0.0275(7) Uani 1 1 d . . . H11 H 0.2380 0.7527 0.3960 0.033 Uiso 1 1 calc R . . N12 N 0.41925(17) 0.73422(16) 0.38328(15) 0.0263(7) Uani 1 1 d . . . N13 N 0.55318(17) 0.73398(16) 0.37611(15) 0.0280(7) Uani 1 1 d . . . H13A H 0.5915 0.7590 0.3726 0.034 Uiso 1 1 calc R . . N14 N 0.1844(2) 0.8883(2) 0.4088(2) 0.0438(9) Uani 1 1 d . . . N15 N 0.5877(2) 0.9065(2) 0.3671(2) 0.0569(11) Uani 1 1 d . . . N16 N 0.69748(18) 0.54815(18) 0.08725(14) 0.0325(7) Uani 1 1 d . . . H16A H 0.7452 0.5550 0.0670 0.039 Uiso 1 1 calc R . . N17 N 0.56534(17) 0.55945(17) 0.07864(14) 0.0294(7) Uani 1 1 d . . . N18 N 0.43345(18) 0.56605(18) 0.07276(14) 0.0316(7) Uani 1 1 d . . . H18A H 0.3957 0.5793 0.0470 0.038 Uiso 1 1 calc R . . N19 N 0.7997(2) 0.5979(3) -0.07471(18) 0.0591(12) Uani 1 1 d . . . N20 N 0.3985(2) 0.6193(2) -0.08999(16) 0.0398(8) Uani 1 1 d . . . C1 C 0.1829(2) 1.10228(19) 0.61141(19) 0.0283(8) Uani 1 1 d . . . C2 C 0.1711(2) 1.1718(2) 0.6178(2) 0.0342(9) Uani 1 1 d . . . C3 C 0.0946(2) 1.2069(2) 0.6198(2) 0.0382(10) Uani 1 1 d . . . H3 H 0.0847 1.2532 0.6238 0.046 Uiso 1 1 calc R . . C4 C 0.0334(2) 1.1747(2) 0.6157(2) 0.0309(8) Uani 1 1 d . . . C5 C 0.0505(2) 1.1040(2) 0.61072(18) 0.0295(8) Uani 1 1 d . . . C6 C 0.2355(2) 1.2042(2) 0.6197(3) 0.0436(11) Uani 1 1 d . . . C7 C -0.0463(2) 1.2075(2) 0.6183(2) 0.0350(9) Uani 1 1 d . . . C8 C -0.0070(2) 0.99989(19) 0.60817(19) 0.0293(8) Uani 1 1 d . . . C9 C -0.0664(2) 0.9586(2) 0.6505(2) 0.0340(9) Uani 1 1 d . . . H9 H -0.1021 0.9763 0.6798 0.041 Uiso 1 1 calc R . . C10 C -0.0718(2) 0.8919(2) 0.64851(19) 0.0318(8) Uani 1 1 d . . . C11 C -0.0198(2) 0.8652(2) 0.60510(18) 0.0300(8) Uani 1 1 d . . . C12 C 0.0403(2) 0.9053(2) 0.56520(18) 0.0296(8) Uani 1 1 d . . . H12 H 0.0771 0.8868 0.5369 0.036 Uiso 1 1 calc R . . C13 C 0.0464(2) 0.9729(2) 0.56690(18) 0.0304(8) Uani 1 1 d . . . H13 H 0.0874 1.0006 0.5396 0.036 Uiso 1 1 calc R . . C14 C -0.1328(2) 0.8407(2) 0.6910(2) 0.0333(9) Uani 1 1 d . . . H14 H -0.1691 0.8594 0.7225 0.040 Uiso 1 1 calc R . . C15 C -0.1746(2) 0.8306(2) 0.6409(2) 0.0378(10) Uani 1 1 d . . . C16 C -0.2551(3) 0.8448(2) 0.6373(2) 0.0450(11) Uani 1 1 d . . . H16 H -0.2892 0.8641 0.6664 0.054 Uiso 1 1 calc R . . C17 C -0.2847(3) 0.8300(3) 0.5900(3) 0.0560(14) Uani 1 1 d . . . H17 H -0.3395 0.8394 0.5867 0.067 Uiso 1 1 calc R . . C18 C -0.2352(3) 0.8019(3) 0.5481(2) 0.0532(13) Uani 1 1 d . . . H18 H -0.2562 0.7913 0.5167 0.064 Uiso 1 1 calc R . . C19 C -0.1540(3) 0.7888(2) 0.5512(2) 0.0437(11) Uani 1 1 d . . . H19 H -0.1199 0.7703 0.5216 0.052 Uiso 1 1 calc R . . C20 C -0.1242(2) 0.8033(2) 0.59811(19) 0.0357(9) Uani 1 1 d . . . C21 C -0.0377(2) 0.7913(2) 0.60941(19) 0.0319(8) Uani 1 1 d . . . H21 H -0.0015 0.7721 0.5782 0.038 Uiso 1 1 calc R . . C22 C -0.0353(2) 0.7402(2) 0.68246(18) 0.0282(8) Uani 1 1 d . . . C23 C 0.0117(2) 0.6733(2) 0.70714(19) 0.0300(8) Uani 1 1 d . . . H23 H 0.0455 0.6546 0.6775 0.036 Uiso 1 1 calc R . . C24 C 0.0090(2) 0.6340(2) 0.77561(18) 0.0304(8) Uani 1 1 d . . . H24 H 0.0401 0.5877 0.7931 0.037 Uiso 1 1 calc R . . C25 C -0.0394(2) 0.6628(2) 0.81812(19) 0.0322(9) Uani 1 1 d . . . C26 C -0.0878(2) 0.7286(2) 0.79386(19) 0.0310(8) Uani 1 1 d . . . H26 H -0.1220 0.7471 0.8234 0.037 Uiso 1 1 calc R . . C27 C -0.0853(2) 0.7668(2) 0.72563(19) 0.0313(8) Uani 1 1 d . . . C28 C 0.0217(2) 0.6156(2) 0.92201(18) 0.0305(8) Uani 1 1 d . . . C29 C 0.0139(2) 0.5848(2) 0.99323(19) 0.0350(9) Uani 1 1 d . . . C30 C 0.0794(2) 0.5750(2) 1.02372(19) 0.0371(9) Uani 1 1 d . . . H30 H 0.0759 0.5549 1.0710 0.045 Uiso 1 1 calc R . . C31 C 0.1503(2) 0.5940(2) 0.98683(18) 0.0339(9) Uani 1 1 d . . . C32 C 0.1531(2) 0.6253(2) 0.91598(18) 0.0302(8) Uani 1 1 d . . . C33 C -0.0610(2) 0.5680(2) 1.02991(18) 0.0354(9) Uani 1 1 d . . . C34 C 0.2188(2) 0.5849(3) 1.0174(2) 0.0426(10) Uani 1 1 d . . . C35 C 0.2374(2) 0.6791(2) 0.80807(18) 0.0272(8) Uani 1 1 d . . . C36 C 0.1989(2) 0.6672(2) 0.76402(18) 0.0303(8) Uani 1 1 d . . . H36 H 0.1579 0.6368 0.7806 0.036 Uiso 1 1 calc R . . C37 C 0.2205(2) 0.6997(2) 0.69576(18) 0.0280(8) Uani 1 1 d . . . H37 H 0.1935 0.6921 0.6658 0.034 Uiso 1 1 calc R . . C38 C 0.2806(2) 0.74264(19) 0.67154(17) 0.0256(8) Uani 1 1 d . . . C39 C 0.3196(2) 0.75498(19) 0.71585(18) 0.0268(8) Uani 1 1 d . . . C40 C 0.2981(2) 0.72418(19) 0.78347(18) 0.0274(8) Uani 1 1 d . . . H40 H 0.3240 0.7333 0.8132 0.033 Uiso 1 1 calc R . . C41 C 0.3115(2) 0.78346(19) 0.59876(18) 0.0275(8) Uani 1 1 d . . . H41 H 0.2842 0.7747 0.5670 0.033 Uiso 1 1 calc R . . C42 C 0.3999(2) 0.75991(19) 0.59247(18) 0.0278(8) Uani 1 1 d . . . C43 C 0.4422(2) 0.72938(19) 0.54868(19) 0.0319(8) Uani 1 1 d . . . H43 H 0.4163 0.7203 0.5189 0.038 Uiso 1 1 calc R . . C44 C 0.5235(2) 0.7122(2) 0.5490(2) 0.0382(10) Uani 1 1 d . . . H44 H 0.5533 0.6918 0.5189 0.046 Uiso 1 1 calc R . . C45 C 0.5609(2) 0.7249(2) 0.5931(2) 0.0379(9) Uani 1 1 d . . . H45 H 0.6162 0.7131 0.5931 0.045 Uiso 1 1 calc R . . C46 C 0.5181(2) 0.75496(19) 0.6375(2) 0.0324(9) Uani 1 1 d . . . H46 H 0.5439 0.7633 0.6677 0.039 Uiso 1 1 calc R . . C47 C 0.4377(2) 0.77245(19) 0.63703(18) 0.0282(8) Uani 1 1 d . . . C48 C 0.3819(2) 0.80606(19) 0.68143(18) 0.0275(8) Uani 1 1 d . . . H48 H 0.4091 0.8149 0.7132 0.033 Uiso 1 1 calc R . . C49 C 0.3373(2) 0.87622(19) 0.63485(18) 0.0272(8) Uani 1 1 d . . . C50 C 0.3246(2) 0.9440(2) 0.64023(19) 0.0298(8) Uani 1 1 d . . . H50 H 0.3484 0.9519 0.6718 0.036 Uiso 1 1 calc R . . C51 C 0.2758(2) 1.00038(19) 0.59782(18) 0.0276(8) Uani 1 1 d . . . C52 C 0.2461(2) 0.9909(2) 0.54778(19) 0.0302(8) Uani 1 1 d . . . H52 H 0.2180 1.0314 0.5161 0.036 Uiso 1 1 calc R . . C53 C 0.2577(2) 0.9220(2) 0.54428(18) 0.0283(8) Uani 1 1 d . . . H53 H 0.2357 0.9146 0.5115 0.034 Uiso 1 1 calc R . . C54 C 0.3016(2) 0.8645(2) 0.58905(18) 0.0285(8) Uani 1 1 d . . . C55 C 0.3457(2) 0.76699(19) 0.38875(17) 0.0247(7) Uani 1 1 d . . . C56 C 0.3294(2) 0.8376(2) 0.39220(19) 0.0293(8) Uani 1 1 d . . . C57 C 0.3923(2) 0.8746(2) 0.38614(19) 0.0300(8) Uani 1 1 d . . . H57 H 0.3833 0.9224 0.3870 0.036 Uiso 1 1 calc R . . C58 C 0.4680(2) 0.8413(2) 0.37880(19) 0.0308(8) Uani 1 1 d . . . C59 C 0.4796(2) 0.76913(19) 0.37930(17) 0.0250(7) Uani 1 1 d . . . C60 C 0.2498(2) 0.8680(2) 0.4011(2) 0.0327(9) Uani 1 1 d . . . C61 C 0.5336(2) 0.8779(2) 0.3726(2) 0.0395(10) Uani 1 1 d . . . C62 C 0.5763(2) 0.66128(19) 0.37777(17) 0.0249(7) Uani 1 1 d . . . C63 C 0.6465(2) 0.64899(19) 0.34037(18) 0.0259(8) Uani 1 1 d . . . H63 H 0.6769 0.6881 0.3146 0.031 Uiso 1 1 calc R . . C64 C 0.6712(2) 0.5793(2) 0.34124(17) 0.0253(7) Uani 1 1 d . . . C65 C 0.6268(2) 0.52147(19) 0.37882(17) 0.0245(7) Uani 1 1 d . . . C66 C 0.5579(2) 0.5335(2) 0.41631(17) 0.0263(8) Uani 1 1 d . . . H66 H 0.5276 0.4942 0.4418 0.032 Uiso 1 1 calc R . . C67 C 0.5326(2) 0.60341(19) 0.41672(18) 0.0265(8) Uani 1 1 d . . . H67 H 0.4858 0.6116 0.4434 0.032 Uiso 1 1 calc R . . C68 C 0.6612(2) 0.44945(19) 0.37056(17) 0.0260(8) Uani 1 1 d . . . H68 H 0.6289 0.4083 0.3970 0.031 Uiso 1 1 calc R . . C69 C 0.7442(2) 0.4330(2) 0.38911(18) 0.0283(8) Uani 1 1 d . . . C70 C 0.7759(2) 0.3699(2) 0.43791(19) 0.0340(9) Uani 1 1 d . . . H70 H 0.7456 0.3304 0.4623 0.041 Uiso 1 1 calc R . . C71 C 0.8522(3) 0.3647(2) 0.4510(2) 0.0403(10) Uani 1 1 d . . . H71 H 0.8738 0.3218 0.4849 0.048 Uiso 1 1 calc R . . C72 C 0.8971(2) 0.4219(3) 0.4148(2) 0.0415(10) Uani 1 1 d . . . H72 H 0.9494 0.4176 0.4240 0.050 Uiso 1 1 calc R . . C73 C 0.8662(2) 0.4859(2) 0.3647(2) 0.0358(9) Uani 1 1 d . . . H73 H 0.8968 0.5251 0.3400 0.043 Uiso 1 1 calc R . . C74 C 0.7896(2) 0.4905(2) 0.35226(17) 0.0282(8) Uani 1 1 d . . . C75 C 0.7450(2) 0.5562(2) 0.30154(18) 0.0266(8) Uani 1 1 d . . . H75 H 0.7774 0.5972 0.2750 0.032 Uiso 1 1 calc R . . C76 C 0.7137(2) 0.52620(19) 0.25863(17) 0.0253(7) Uani 1 1 d . . . C77 C 0.7239(2) 0.5526(2) 0.18983(17) 0.0268(8) Uani 1 1 d . . . H77 H 0.7548 0.5915 0.1647 0.032 Uiso 1 1 calc R . . C78 C 0.6878(2) 0.5208(2) 0.15797(17) 0.0272(8) Uani 1 1 d . . . C79 C 0.6438(2) 0.4637(2) 0.19471(18) 0.0287(8) Uani 1 1 d . . . H79 H 0.6206 0.4417 0.1727 0.034 Uiso 1 1 calc R . . C80 C 0.6332(2) 0.43789(19) 0.26420(17) 0.0256(7) Uani 1 1 d . . . H80 H 0.6022 0.3991 0.2895 0.031 Uiso 1 1 calc R . . C81 C 0.6680(2) 0.46933(19) 0.29566(17) 0.0256(8) Uani 1 1 d . . . C82 C 0.6392(2) 0.5644(2) 0.04871(18) 0.0303(8) Uani 1 1 d . . . C83 C 0.6565(2) 0.5872(2) -0.02162(18) 0.0347(9) Uani 1 1 d . . . C84 C 0.5949(2) 0.6026(2) -0.05973(18) 0.0340(9) Uani 1 1 d . . . H84 H 0.6049 0.6180 -0.1067 0.041 Uiso 1 1 calc R . . C85 C 0.5194(2) 0.5953(2) -0.02861(18) 0.0303(8) Uani 1 1 d . . . C86 C 0.5066(2) 0.5727(2) 0.04186(17) 0.0279(8) Uani 1 1 d . . . C87 C 0.7348(2) 0.5936(3) -0.05216(19) 0.0422(10) Uani 1 1 d . . . C88 C 0.4543(2) 0.6088(2) -0.06439(18) 0.0319(9) Uani 1 1 d . . . C89 C 0.4100(2) 0.5400(2) 0.14257(17) 0.0281(8) Uani 1 1 d . . . C90 C 0.3448(2) 0.5798(2) 0.16462(17) 0.0278(8) Uani 1 1 d . . . H90 H 0.3205 0.6243 0.1342 0.033 Uiso 1 1 calc R . . C91 C 0.3166(2) 0.5534(2) 0.23106(17) 0.0265(8) Uani 1 1 d . . . C92 C 0.3528(2) 0.48815(19) 0.27603(17) 0.0251(8) Uani 1 1 d . . . C93 C 0.4172(2) 0.4498(2) 0.25449(17) 0.0263(8) Uani 1 1 d . . . H93 H 0.4422 0.4060 0.2852 0.032 Uiso 1 1 calc R . . C94 C 0.4459(2) 0.4758(2) 0.18672(18) 0.0282(8) Uani 1 1 d . . . H94 H 0.4901 0.4491 0.1712 0.034 Uiso 1 1 calc R . . C95 C 0.3097(2) 0.46691(19) 0.34663(17) 0.0248(7) Uani 1 1 d . . . H95 H 0.3350 0.4204 0.3792 0.030 Uiso 1 1 calc R . . C96 C 0.2262(2) 0.46145(19) 0.33911(17) 0.0263(8) Uani 1 1 d . . . C97 C 0.1862(2) 0.4008(2) 0.3692(2) 0.0327(9) Uani 1 1 d . . . H97 H 0.2095 0.3567 0.4007 0.039 Uiso 1 1 calc R . . C98 C 0.1119(2) 0.4044(2) 0.3532(2) 0.0402(10) Uani 1 1 d . . . H98 H 0.0841 0.3627 0.3742 0.048 Uiso 1 1 calc R . . C99 C 0.0780(2) 0.4680(2) 0.3071(2) 0.0390(10) Uani 1 1 d . . . H99 H 0.0275 0.4693 0.2959 0.047 Uiso 1 1 calc R . . C100 C 0.1167(2) 0.5302(2) 0.2769(2) 0.0352(9) Uani 1 1 d . . . H100 H 0.0928 0.5743 0.2457 0.042 Uiso 1 1 calc R . . C101 C 0.1909(2) 0.5268(2) 0.29293(18) 0.0281(8) Uani 1 1 d . . . C102 C 0.2440(2) 0.5875(2) 0.26244(17) 0.0265(8) Uani 1 1 d . . . H102 H 0.2188 0.6342 0.2300 0.032 Uiso 1 1 calc R . . C103 C 0.2708(2) 0.59720(19) 0.32016(17) 0.0250(8) Uani 1 1 d . . . C104 C 0.2644(2) 0.66323(19) 0.32786(18) 0.0254(7) Uani 1 1 d . . . H104 H 0.2403 0.7073 0.2968 0.031 Uiso 1 1 calc R . . C105 C 0.2943(2) 0.66347(19) 0.38243(17) 0.0252(8) Uani 1 1 d . . . C106 C 0.3294(2) 0.59892(19) 0.42810(17) 0.0266(8) Uani 1 1 d . . . H106 H 0.3487 0.5997 0.4653 0.032 Uiso 1 1 calc R . . C107 C 0.3360(2) 0.5330(2) 0.41905(17) 0.0272(8) Uani 1 1 d . . . H107 H 0.3606 0.4889 0.4497 0.033 Uiso 1 1 calc R . . C108 C 0.3065(2) 0.53223(19) 0.36486(17) 0.0249(7) Uani 1 1 d . . . O1W O -0.1453(3) 0.6994(2) 0.2858(2) 0.0829(12) Uani 1 1 d U . . O2W O 0.7252(4) 0.7863(4) -0.1391(4) 0.124(4) Uani 0.833(18) 1 d PU . . O1 O 0.1457(2) 1.37276(19) 0.57971(19) 0.0617(9) Uani 1 1 d U . . H1A H 0.1555 1.3593 0.6191 0.093 Uiso 1 1 d R . . C109 C 0.2070(3) 1.4095(3) 0.5355(2) 0.0529(12) Uani 1 1 d U . . H10A H 0.2116 1.4531 0.5436 0.079 Uiso 1 1 calc R . . H10B H 0.1958 1.4247 0.4895 0.079 Uiso 1 1 calc R . . H10C H 0.2564 1.3765 0.5424 0.079 Uiso 1 1 calc R . . O2 O 0.6855(3) 0.7050(2) -0.20221(19) 0.0800(12) Uani 1 1 d U . . H2 H 0.6398 0.7148 -0.2131 0.120 Uiso 1 1 d R . . C110 C 0.7318(4) 0.6618(3) -0.2349(3) 0.0671(15) Uani 1 1 d U . . H11A H 0.7869 0.6576 -0.2286 0.101 Uiso 1 1 calc R . . H11B H 0.7259 0.6851 -0.2826 0.101 Uiso 1 1 calc R . . H11C H 0.7148 0.6127 -0.2164 0.101 Uiso 1 1 calc R . . O3 O 0.5244(3) 0.6483(3) 0.1649(2) 0.0913(14) Uani 1 1 d U . . H3B H 0.5296 0.6125 0.1533 0.137 Uiso 1 1 d R . . C111 C 0.5011(3) 0.6238(3) 0.2356(3) 0.0661(14) Uani 1 1 d U . . H11D H 0.5480 0.6062 0.2592 0.099 Uiso 1 1 calc R . . H11E H 0.4687 0.5838 0.2497 0.099 Uiso 1 1 calc R . . H11F H 0.4709 0.6649 0.2459 0.099 Uiso 1 1 calc R . . O4 O 0.9396(4) 0.4155(3) 0.5824(3) 0.073(2) Uani 0.651(9) 1 d PU A 1 H4 H 0.9400 0.3736 0.6134 0.110 Uiso 0.651(9) 1 d PR A 1 C112 C 1.0045(4) 0.4160(4) 0.5358(3) 0.0402(18) Uani 0.651(9) 1 d PU A 1 H11G H 1.0063 0.4659 0.5016 0.060 Uiso 0.651(9) 1 calc PR A 1 H11H H 1.0005 0.3821 0.5150 0.060 Uiso 0.651(9) 1 calc PR A 1 H11I H 1.0523 0.4004 0.5580 0.060 Uiso 0.651(9) 1 calc PR A 1 O5 O 0.5645(4) 0.8102(4) 0.7541(3) 0.075(2) Uani 0.675(10) 1 d PU B 2 H5 H 0.5552 0.8558 0.7326 0.113 Uiso 0.675(10) 1 d PR B 2 C113 C 0.5137(7) 0.7893(7) 0.8132(6) 0.101(4) Uani 0.675(10) 1 d PU B 2 H11J H 0.5435 0.7755 0.8511 0.151 Uiso 0.675(10) 1 calc PR B 2 H11K H 0.4889 0.7471 0.8177 0.151 Uiso 0.675(10) 1 calc PR B 2 H11L H 0.4733 0.8304 0.8123 0.151 Uiso 0.675(10) 1 calc PR B 2 C114 C 0.1153(5) 0.8594(5) 0.7317(4) 0.060(3) Uani 0.630(10) 1 d PU C 3 H11M H 0.1677 0.8313 0.7359 0.090 Uiso 0.630(10) 1 calc PR C 3 H11N H 0.0967 0.8636 0.6909 0.090 Uiso 0.630(10) 1 calc PR C 3 H11O H 0.0791 0.8340 0.7703 0.090 Uiso 0.630(10) 1 calc PR C 3 O6 O 0.1186(7) 0.9254(7) 0.7292(5) 0.145(4) Uani 0.630(10) 1 d PU C 3 H6A H 0.1459 0.9221 0.7583 0.217 Uiso 0.630(10) 1 d PR C 3 O7 O 0.5065(7) 0.9360(5) 0.5076(5) 0.144(5) Uani 0.657(14) 1 d PDU . 4 C115 C 0.5212(9) 0.9884(8) 0.5305(7) 0.121(5) Uani 0.657(14) 1 d PDU . 4 O8 O -0.0396(6) 0.6539(5) 0.2010(5) 0.103(4) Uani 0.527(10) 1 d PDU D 5 H8A H 0.0075 0.6613 0.1877 0.154 Uiso 0.527(10) 1 d PR D 5 C116 C -0.0608(7) 0.6103(7) 0.1720(6) 0.080(4) Uani 0.527(10) 1 d PDU D 5 H11P H -0.0351 0.5599 0.1919 0.120 Uiso 0.527(10) 1 calc PR D 5 H11Q H -0.0443 0.6305 0.1240 0.120 Uiso 0.527(10) 1 calc PR D 5 H11R H -0.1179 0.6102 0.1798 0.120 Uiso 0.527(10) 1 calc PR D 5 O3W O 1.0045(6) 0.4555(6) 0.5644(6) 0.074(4) Uani 0.349(9) 1 d PU A 6 O4W O 0.5725(8) 0.9515(6) 0.7141(7) 0.148(7) Uani 0.54(2) 1 d PU E 7 O5W O -0.2494(7) 0.7989(7) 0.2076(6) 0.135(4) Uani 0.50 1 d PU F 8 O6W O 0.5956(9) 0.8541(7) 0.2303(7) 0.085(4) Uani 0.30 1 d PU G 8 O10 O 0.5512(8) 0.9737(7) 0.5790(7) 0.136(5) Uani 0.520(14) 1 d PDU H 9 H10 H 0.5134 0.9528 0.5792 0.204 Uiso 0.520(14) 1 d PR H 9 C118 C 0.5645(10) 0.9596(9) 0.6443(8) 0.114(6) Uani 0.520(14) 1 d PDU H 9 H11S H 0.5469 1.0040 0.6537 0.171 Uiso 0.520(14) 1 calc PR H 9 H11T H 0.6207 0.9454 0.6487 0.171 Uiso 0.520(14) 1 calc PR H 9 H11U H 0.5353 0.9196 0.6760 0.171 Uiso 0.520(14) 1 calc PR H 9 O7W O 0.5419(9) 0.9988(8) 0.2049(7) 0.115(7) Uani 0.370(17) 1 d PU I 2 O8W O 0.0727(11) 0.8104(10) 0.8029(10) 0.137(7) Uani 0.370(10) 1 d PU C 2 O9W O 0.6326(13) 0.7473(12) 0.0894(11) 0.228(14) Uani 0.50(3) 1 d PU J 2 O9 O 0.6806(14) 0.9589(12) 0.7549(11) 0.178(8) Uani 0.40 1 d PDU . . H9A H 0.6417 0.9359 0.7739 0.267 Uiso 0.40 1 d PR . . C117 C 0.7440(14) 0.9249(14) 0.7905(13) 0.141(9) Uani 0.40 1 d PDU . . H11V H 0.7477 0.9496 0.8199 0.211 Uiso 0.40 1 calc PR . . H11W H 0.7922 0.9277 0.7597 0.211 Uiso 0.40 1 calc PR . . H11$ H 0.7372 0.8732 0.8173 0.211 Uiso 0.40 1 calc PR . . O10W O 0.6629(15) 1.0589(13) 0.1991(11) 0.109(11) Uani 0.231(16) 1 d PU . . O11W O 0.7373(15) 0.7194(13) 0.0019(12) 0.173(13) Uani 0.36(2) 1 d PU . . O12W O 0.4152(15) 0.7598(14) 0.0954(13) 0.130(8) Uani 0.25 1 d PU . . O13W O 0.073(2) 0.7646(18) 0.2244(16) 0.115(16) Uani 0.179(17) 1 d PU . . 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 N1 0.0186(16) 0.0274(16) 0.0499(19) -0.0194(14) -0.0096(14) -0.0006(12) N2 0.0201(16) 0.0225(15) 0.0462(18) -0.0134(14) -0.0089(13) -0.0038(12) N3 0.0188(16) 0.0257(16) 0.056(2) -0.0187(15) -0.0089(14) -0.0020(13) N4 0.028(2) 0.050(2) 0.126(4) -0.058(3) -0.022(2) 0.0041(18) N5 0.0245(19) 0.041(2) 0.079(3) -0.0333(19) -0.0137(17) 0.0033(16) N6 0.0202(16) 0.050(2) 0.0301(17) -0.0086(15) -0.0026(13) -0.0113(14) N7 0.0213(16) 0.0396(18) 0.0311(16) -0.0115(14) -0.0045(13) -0.0061(14) N8 0.0189(16) 0.0477(19) 0.0317(17) -0.0161(15) -0.0042(13) -0.0081(14) N9 0.0264(19) 0.070(3) 0.0377(19) -0.0208(18) 0.0019(16) -0.0119(17) N10 0.030(2) 0.110(4) 0.037(2) -0.030(2) -0.0029(16) -0.018(2) N11 0.0174(15) 0.0291(16) 0.0427(18) -0.0217(14) -0.0033(13) -0.0006(12) N12 0.0190(15) 0.0272(15) 0.0379(17) -0.0182(13) -0.0053(13) -0.0003(12) N13 0.0206(16) 0.0254(15) 0.0431(18) -0.0178(14) -0.0042(13) -0.0035(12) N14 0.026(2) 0.045(2) 0.072(3) -0.0354(19) -0.0090(17) 0.0022(16) N15 0.029(2) 0.040(2) 0.114(4) -0.041(2) -0.009(2) -0.0042(17) N16 0.0176(16) 0.052(2) 0.0257(16) -0.0119(14) -0.0019(12) -0.0069(14) N17 0.0207(16) 0.0415(18) 0.0276(16) -0.0135(14) -0.0031(13) -0.0069(13) N18 0.0197(16) 0.051(2) 0.0260(16) -0.0157(14) -0.0037(13) -0.0067(14) N19 0.028(2) 0.104(3) 0.034(2) -0.011(2) -0.0012(16) -0.020(2) N20 0.0311(19) 0.060(2) 0.0310(17) -0.0195(16) -0.0054(15) -0.0064(17) C1 0.0211(19) 0.0269(19) 0.040(2) -0.0157(16) -0.0065(15) -0.0017(15) C2 0.023(2) 0.033(2) 0.057(3) -0.0262(19) -0.0097(17) -0.0017(16) C3 0.027(2) 0.032(2) 0.067(3) -0.030(2) -0.0120(19) 0.0027(17) C4 0.0210(19) 0.0277(19) 0.050(2) -0.0212(17) -0.0078(16) -0.0006(15) C5 0.0229(19) 0.0270(19) 0.039(2) -0.0124(16) -0.0086(16) -0.0003(15) C6 0.026(2) 0.037(2) 0.084(3) -0.041(2) -0.013(2) 0.0053(18) C7 0.027(2) 0.029(2) 0.056(3) -0.0235(19) -0.0101(18) -0.0006(17) C8 0.0209(19) 0.0237(18) 0.047(2) -0.0140(16) -0.0134(16) -0.0002(15) C9 0.024(2) 0.030(2) 0.049(2) -0.0158(18) -0.0077(17) -0.0028(16) C10 0.0210(19) 0.0284(19) 0.043(2) -0.0075(16) -0.0075(16) -0.0062(15) C11 0.030(2) 0.0259(18) 0.036(2) -0.0090(16) -0.0129(16) -0.0060(16) C12 0.0261(19) 0.0293(19) 0.035(2) -0.0115(16) -0.0075(16) -0.0051(15) C13 0.0237(19) 0.0293(19) 0.037(2) -0.0091(16) -0.0066(16) -0.0074(15) C14 0.026(2) 0.0276(19) 0.045(2) -0.0106(17) -0.0036(17) -0.0087(16) C15 0.031(2) 0.0249(19) 0.051(2) -0.0023(18) -0.0124(19) -0.0120(17) C16 0.032(2) 0.037(2) 0.057(3) -0.003(2) -0.014(2) -0.0102(18) C17 0.039(3) 0.047(3) 0.068(3) 0.008(2) -0.027(2) -0.021(2) C18 0.056(3) 0.046(3) 0.056(3) -0.001(2) -0.029(3) -0.028(2) C19 0.055(3) 0.035(2) 0.042(2) -0.0026(18) -0.019(2) -0.022(2) C20 0.037(2) 0.0255(19) 0.039(2) -0.0001(16) -0.0130(18) -0.0128(17) C21 0.035(2) 0.0287(19) 0.034(2) -0.0098(16) -0.0069(16) -0.0121(17) C22 0.0252(19) 0.0291(19) 0.035(2) -0.0129(16) -0.0062(16) -0.0106(15) C23 0.025(2) 0.0299(19) 0.039(2) -0.0136(16) -0.0072(16) -0.0087(16) C24 0.0242(19) 0.0304(19) 0.038(2) -0.0106(16) -0.0087(16) -0.0066(16) C25 0.0230(19) 0.038(2) 0.035(2) -0.0093(17) -0.0064(16) -0.0110(16) C26 0.0215(19) 0.034(2) 0.038(2) -0.0131(17) -0.0020(16) -0.0093(16) C27 0.0223(19) 0.031(2) 0.042(2) -0.0116(17) -0.0062(16) -0.0106(16) C28 0.0228(19) 0.037(2) 0.0319(19) -0.0115(16) -0.0039(15) -0.0067(16) C29 0.023(2) 0.052(2) 0.032(2) -0.0171(18) 0.0004(16) -0.0088(18) C30 0.026(2) 0.056(3) 0.031(2) -0.0176(18) -0.0040(16) -0.0064(18) C31 0.0194(19) 0.054(2) 0.031(2) -0.0183(18) -0.0044(15) -0.0053(17) C32 0.0203(19) 0.042(2) 0.0308(19) -0.0167(17) -0.0003(15) -0.0064(16) C33 0.027(2) 0.054(3) 0.0254(19) -0.0141(18) -0.0055(16) -0.0067(18) C34 0.028(2) 0.072(3) 0.030(2) -0.021(2) 0.0015(17) -0.011(2) C35 0.0184(18) 0.035(2) 0.0316(19) -0.0162(16) -0.0048(15) -0.0007(15) C36 0.0195(18) 0.037(2) 0.038(2) -0.0180(17) -0.0025(15) -0.0063(16) C37 0.0252(19) 0.0316(19) 0.0333(19) -0.0193(16) -0.0030(15) -0.0027(15) C38 0.0236(19) 0.0237(17) 0.0317(19) -0.0139(15) -0.0030(15) -0.0006(14) C39 0.0201(18) 0.0222(17) 0.040(2) -0.0140(15) -0.0057(15) 0.0013(14) C40 0.0228(19) 0.0282(18) 0.035(2) -0.0163(16) -0.0073(15) -0.0004(15) C41 0.0250(19) 0.0279(19) 0.0323(19) -0.0149(15) -0.0032(15) -0.0022(15) C42 0.028(2) 0.0195(17) 0.0321(19) -0.0068(14) 0.0008(15) -0.0043(15) C43 0.031(2) 0.0253(19) 0.036(2) -0.0104(16) -0.0014(16) -0.0015(16) C44 0.039(2) 0.028(2) 0.042(2) -0.0128(17) 0.0084(19) -0.0041(17) C45 0.025(2) 0.032(2) 0.052(2) -0.0129(18) 0.0013(18) -0.0045(17) C46 0.026(2) 0.0247(19) 0.044(2) -0.0102(16) -0.0038(17) -0.0067(15) C47 0.027(2) 0.0216(17) 0.0351(19) -0.0095(15) -0.0028(15) -0.0049(15) C48 0.0226(19) 0.0238(18) 0.037(2) -0.0114(15) -0.0064(15) -0.0030(15) C49 0.0213(18) 0.0261(18) 0.037(2) -0.0129(16) -0.0040(15) -0.0062(15) C50 0.0228(19) 0.0283(19) 0.043(2) -0.0177(17) -0.0041(16) -0.0052(15) C51 0.0215(18) 0.0250(18) 0.040(2) -0.0154(16) -0.0030(15) -0.0059(15) C52 0.0233(19) 0.0267(19) 0.041(2) -0.0127(16) -0.0079(16) -0.0004(15) C53 0.0243(19) 0.0317(19) 0.0324(19) -0.0142(16) -0.0062(15) -0.0048(15) C54 0.0252(19) 0.0285(19) 0.036(2) -0.0179(16) -0.0001(16) -0.0050(15) C55 0.0218(18) 0.0273(18) 0.0288(18) -0.0143(15) -0.0024(14) -0.0046(14) C56 0.0204(19) 0.0299(19) 0.043(2) -0.0203(17) -0.0079(16) 0.0015(15) C57 0.0228(19) 0.0267(19) 0.046(2) -0.0207(17) -0.0061(16) -0.0001(15) C58 0.0215(19) 0.031(2) 0.046(2) -0.0200(17) -0.0056(16) -0.0040(15) C59 0.0178(17) 0.0262(18) 0.0343(19) -0.0149(15) -0.0045(14) -0.0018(14) C60 0.027(2) 0.030(2) 0.051(2) -0.0248(18) -0.0127(18) 0.0004(16) C61 0.026(2) 0.030(2) 0.071(3) -0.028(2) -0.0064(19) -0.0008(17) C62 0.0197(18) 0.0263(18) 0.0300(18) -0.0124(15) -0.0046(14) -0.0006(14) C63 0.0183(18) 0.0290(19) 0.0351(19) -0.0144(15) -0.0074(15) -0.0048(14) C64 0.0194(18) 0.0325(19) 0.0285(18) -0.0159(15) -0.0038(14) -0.0034(15) C65 0.0213(18) 0.0280(18) 0.0269(18) -0.0135(15) -0.0029(14) -0.0026(15) C66 0.0251(19) 0.0286(18) 0.0259(18) -0.0109(15) -0.0019(15) -0.0045(15) C67 0.0215(18) 0.0267(18) 0.0320(19) -0.0133(15) -0.0029(15) -0.0002(15) C68 0.0241(19) 0.0288(19) 0.0254(18) -0.0119(15) -0.0033(14) -0.0007(15) C69 0.0258(19) 0.033(2) 0.0308(19) -0.0185(16) -0.0049(15) 0.0014(16) C70 0.034(2) 0.037(2) 0.034(2) -0.0201(17) -0.0021(17) 0.0026(17) C71 0.038(2) 0.047(2) 0.034(2) -0.0182(19) -0.0145(18) 0.014(2) C72 0.029(2) 0.059(3) 0.041(2) -0.027(2) -0.0117(18) 0.008(2) C73 0.025(2) 0.050(2) 0.042(2) -0.030(2) -0.0079(17) 0.0035(18) C74 0.0243(19) 0.038(2) 0.0291(19) -0.0221(16) -0.0024(15) 0.0022(16) C75 0.0194(18) 0.0294(19) 0.0345(19) -0.0169(16) -0.0018(15) -0.0018(15) C76 0.0186(18) 0.0302(19) 0.0304(18) -0.0157(15) -0.0040(14) -0.0004(14) C77 0.0169(17) 0.0326(19) 0.0309(19) -0.0131(15) -0.0020(14) -0.0018(15) C78 0.0205(18) 0.037(2) 0.0227(17) -0.0117(15) -0.0038(14) 0.0002(15) C79 0.0219(19) 0.036(2) 0.0330(19) -0.0180(16) -0.0075(15) 0.0009(15) C80 0.0226(18) 0.0244(18) 0.0315(18) -0.0110(15) -0.0060(15) -0.0035(14) C81 0.0210(18) 0.0291(18) 0.0270(18) -0.0133(15) -0.0015(14) 0.0012(15) C82 0.0223(19) 0.040(2) 0.0293(19) -0.0121(16) -0.0026(15) -0.0082(16) C83 0.023(2) 0.054(2) 0.0274(19) -0.0135(18) -0.0037(15) -0.0087(18) C84 0.028(2) 0.050(2) 0.0232(18) -0.0117(17) -0.0007(15) -0.0102(18) C85 0.0220(19) 0.042(2) 0.0273(18) -0.0129(16) -0.0046(15) -0.0044(16) C86 0.0183(18) 0.038(2) 0.0279(18) -0.0126(16) -0.0042(15) -0.0035(15) C87 0.029(2) 0.071(3) 0.027(2) -0.014(2) -0.0078(17) -0.014(2) C88 0.025(2) 0.047(2) 0.0261(18) -0.0179(17) -0.0008(16) -0.0046(17) C89 0.0200(18) 0.041(2) 0.0270(18) -0.0159(16) -0.0005(14) -0.0084(16) C90 0.0206(18) 0.035(2) 0.0305(19) -0.0132(16) -0.0065(15) -0.0057(15) C91 0.0230(19) 0.0312(19) 0.0317(19) -0.0168(16) -0.0035(15) -0.0073(15) C92 0.0246(19) 0.0291(18) 0.0259(17) -0.0127(15) -0.0020(14) -0.0096(15) C93 0.0228(19) 0.0286(18) 0.0285(18) -0.0123(15) -0.0028(15) -0.0025(15) C94 0.0200(18) 0.034(2) 0.034(2) -0.0170(16) -0.0010(15) -0.0045(15) C95 0.0256(19) 0.0232(17) 0.0258(17) -0.0080(14) -0.0026(14) -0.0074(14) C96 0.0238(19) 0.0299(19) 0.0305(18) -0.0183(15) 0.0021(15) -0.0053(15) C97 0.032(2) 0.031(2) 0.042(2) -0.0210(17) 0.0031(17) -0.0096(16) C98 0.034(2) 0.041(2) 0.055(3) -0.026(2) 0.0002(19) -0.0139(19) C99 0.024(2) 0.049(3) 0.057(3) -0.030(2) -0.0034(18) -0.0117(18) C100 0.024(2) 0.044(2) 0.044(2) -0.0250(19) -0.0050(17) -0.0025(17) C101 0.0217(19) 0.034(2) 0.036(2) -0.0220(17) 0.0029(15) -0.0074(15) C102 0.0241(19) 0.0290(19) 0.0281(18) -0.0123(15) -0.0047(15) -0.0030(15) C103 0.0178(17) 0.0318(19) 0.0288(18) -0.0145(15) 0.0012(14) -0.0084(14) C104 0.0184(18) 0.0263(18) 0.0331(19) -0.0131(15) -0.0009(14) -0.0047(14) C105 0.0193(18) 0.0279(18) 0.0330(19) -0.0170(15) -0.0011(14) -0.0031(14) C106 0.0228(18) 0.0317(19) 0.0294(18) -0.0159(16) -0.0006(15) -0.0061(15) C107 0.0246(19) 0.0271(18) 0.0303(19) -0.0114(15) -0.0017(15) -0.0047(15) C108 0.0220(18) 0.0263(18) 0.0284(18) -0.0133(15) 0.0023(14) -0.0059(14) O1W 0.085(3) 0.084(3) 0.084(3) -0.037(2) 0.002(2) -0.025(2) O2W 0.106(5) 0.137(6) 0.166(6) -0.097(5) -0.011(4) -0.017(4) O1 0.052(2) 0.053(2) 0.078(2) -0.0198(17) -0.0090(18) -0.0148(16) C109 0.052(3) 0.056(3) 0.055(3) -0.025(2) -0.007(2) -0.007(2) O2 0.092(3) 0.083(3) 0.057(2) -0.023(2) 0.007(2) -0.014(2) C110 0.096(4) 0.063(3) 0.050(3) -0.027(2) 0.007(3) -0.031(3) O3 0.098(3) 0.087(3) 0.098(3) -0.047(3) -0.005(3) -0.013(3) C111 0.064(3) 0.070(3) 0.069(3) -0.025(3) -0.024(3) -0.010(3) O4 0.079(4) 0.076(4) 0.066(4) -0.029(3) 0.006(3) -0.023(3) C112 0.025(3) 0.063(4) 0.031(3) -0.016(3) -0.002(2) -0.007(3) O5 0.081(4) 0.084(4) 0.078(4) -0.049(3) -0.014(3) -0.009(3) C113 0.075(6) 0.101(7) 0.113(7) -0.026(5) -0.025(5) -0.002(5) C114 0.067(5) 0.051(4) 0.053(4) -0.022(4) -0.015(4) 0.024(4) O6 0.141(8) 0.155(8) 0.141(7) -0.057(6) -0.018(6) -0.022(6) O7 0.184(9) 0.098(6) 0.145(7) -0.050(5) 0.016(6) -0.029(6) C115 0.118(9) 0.129(8) 0.097(7) -0.037(7) -0.007(6) 0.007(7) O8 0.088(6) 0.123(7) 0.113(6) -0.067(5) -0.026(5) 0.015(5) C116 0.066(6) 0.126(8) 0.069(6) -0.063(6) -0.014(5) 0.002(6) O3W 0.048(6) 0.062(6) 0.093(7) -0.004(5) -0.005(5) -0.020(5) O4W 0.154(10) 0.096(7) 0.145(9) -0.027(6) 0.026(6) 0.015(6) O5W 0.100(7) 0.145(8) 0.109(7) -0.012(6) -0.010(6) 0.017(6) O6W 0.085(8) 0.071(7) 0.070(7) -0.013(5) 0.021(6) -0.002(6) O10 0.120(8) 0.140(8) 0.147(9) -0.066(7) -0.027(6) 0.024(6) C118 0.114(10) 0.097(8) 0.162(10) -0.076(8) -0.035(7) -0.005(7) O7W 0.118(10) 0.091(9) 0.109(10) -0.031(6) 0.001(7) 0.018(6) O8W 0.124(10) 0.145(10) 0.153(11) -0.063(8) -0.014(7) -0.031(7) O9W 0.232(17) 0.207(16) 0.250(17) -0.094(10) -0.004(9) -0.043(9) O9 0.187(11) 0.176(11) 0.179(11) -0.075(8) -0.032(8) -0.015(8) C117 0.154(12) 0.133(11) 0.139(12) -0.062(9) 0.002(9) -0.020(9) O10W 0.121(14) 0.114(13) 0.091(12) -0.047(9) -0.014(8) 0.005(8) O11W 0.184(16) 0.161(15) 0.171(15) -0.065(9) -0.012(9) -0.020(9) O12W 0.124(11) 0.117(11) 0.132(11) -0.028(8) -0.034(8) -0.003(8) O13W 0.124(18) 0.115(18) 0.112(17) -0.052(10) -0.021(9) -0.003(9) _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 N1 C1 1.350(5) . ? N1 C51 1.430(4) . ? N1 H1 0.8800 . ? N2 C5 1.328(5) . ? N2 C1 1.333(5) . ? N3 C5 1.344(5) . ? N3 C8 1.432(5) . ? N3 H3A 0.8800 . ? N4 C6 1.155(5) . ? N5 C7 1.155(5) . ? N6 C28 1.344(5) . ? N6 C25 1.441(5) . ? N6 H6 0.8800 . ? N7 C32 1.328(5) . ? N7 C28 1.352(5) . ? N8 C32 1.359(5) . ? N8 C35 1.420(5) . ? N8 H8 0.8800 . ? N9 C33 1.151(5) . ? N10 C34 1.149(5) . ? N11 C55 1.351(4) . ? N11 C105 1.424(4) . ? N11 H11 0.8800 . ? N12 C59 1.339(4) . ? N12 C55 1.340(4) . ? N13 C59 1.352(4) . ? N13 C62 1.427(4) . ? N13 H13A 0.8800 . ? N14 C60 1.146(5) . ? N15 C61 1.155(5) . ? N16 C82 1.350(5) . ? N16 C78 1.422(4) . ? N16 H16A 0.8800 . ? N17 C86 1.342(4) . ? N17 C82 1.343(5) . ? N18 C86 1.340(5) . ? N18 C89 1.423(4) . ? N18 H18A 0.8800 . ? N19 C87 1.157(5) . ? N20 C88 1.155(5) . ? C1 C2 1.433(5) . ? C2 C3 1.392(5) . ? C2 C6 1.411(5) . ? C3 C4 1.377(5) . ? C3 H3 0.9500 . ? C4 C7 1.429(5) . ? C4 C5 1.438(5) . ? C8 C13 1.384(5) . ? C8 C9 1.406(5) . ? C9 C10 1.375(5) . ? C9 H9 0.9500 . ? C10 C11 1.404(6) . ? C10 C14 1.526(5) . ? C11 C12 1.389(5) . ? C11 C21 1.531(5) . ? C12 C13 1.395(5) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C27 1.524(5) . ? C14 C15 1.525(6) . ? C14 H14 1.0000 . ? C15 C20 1.387(6) . ? C15 C16 1.391(6) . ? C16 C17 1.396(7) . ? C16 H16 0.9500 . ? C17 C18 1.373(8) . ? C17 H17 0.9500 . ? C18 C19 1.402(7) . ? C18 H18 0.9500 . ? C19 C20 1.386(6) . ? C19 H19 0.9500 . ? C20 C21 1.533(6) . ? C21 C22 1.525(5) . ? C21 H21 1.0000 . ? C22 C27 1.382(5) . ? C22 C23 1.390(5) . ? C23 C24 1.391(5) . ? C23 H23 0.9500 . ? C24 C25 1.385(6) . ? C24 H24 0.9500 . ? C25 C26 1.385(5) . ? C26 C27 1.384(5) . ? C26 H26 0.9500 . ? C28 C29 1.431(5) . ? C29 C30 1.372(5) . ? C29 C33 1.429(5) . ? C30 C31 1.380(5) . ? C30 H30 0.9500 . ? C31 C34 1.422(5) . ? C31 C32 1.428(5) . ? C35 C36 1.392(5) . ? C35 C40 1.407(5) . ? C36 C37 1.391(5) . ? C36 H36 0.9500 . ? C37 C38 1.373(5) . ? C37 H37 0.9500 . ? C38 C39 1.407(5) . ? C38 C41 1.529(5) . ? C39 C40 1.377(5) . ? C39 C48 1.512(5) . ? C40 H40 0.9500 . ? C41 C42 1.528(5) . ? C41 C54 1.530(5) . ? C41 H41 1.0000 . ? C42 C43 1.388(5) . ? C42 C47 1.401(5) . ? C43 C44 1.398(6) . ? C43 H43 0.9500 . ? C44 C45 1.391(6) . ? C44 H44 0.9500 . ? C45 C46 1.394(6) . ? C45 H45 0.9500 . ? C46 C47 1.383(5) . ? C46 H46 0.9500 . ? C47 C48 1.527(5) . ? C48 C49 1.533(5) . ? C48 H48 1.0000 . ? C49 C50 1.388(5) . ? C49 C54 1.393(5) . ? C50 C51 1.397(5) . ? C50 H50 0.9500 . ? C51 C52 1.393(5) . ? C52 C53 1.391(5) . ? C52 H52 0.9500 . ? C53 C54 1.384(5) . ? C53 H53 0.9500 . ? C55 C56 1.423(5) . ? C56 C57 1.392(5) . ? C56 C60 1.426(5) . ? C57 C58 1.382(5) . ? C57 H57 0.9500 . ? C58 C59 1.419(5) . ? C58 C61 1.426(5) . ? C62 C67 1.395(5) . ? C62 C63 1.396(5) . ? C63 C64 1.378(5) . ? C63 H63 0.9500 . ? C64 C65 1.398(5) . ? C64 C75 1.537(5) . ? C65 C66 1.378(5) . ? C65 C68 1.530(5) . ? C66 C67 1.395(5) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C69 1.516(5) . ? C68 C81 1.527(5) . ? C68 H68 1.0000 . ? C69 C70 1.384(5) . ? C69 C74 1.399(5) . ? C70 C71 1.389(6) . ? C70 H70 0.9500 . ? C71 C72 1.388(6) . ? C71 H71 0.9500 . ? C72 C73 1.402(6) . ? C72 H72 0.9500 . ? C73 C74 1.391(5) . ? C73 H73 0.9500 . ? C74 C75 1.527(5) . ? C75 C76 1.526(5) . ? C75 H75 1.0000 . ? C76 C77 1.383(5) . ? C76 C81 1.394(5) . ? C77 C78 1.405(5) . ? C77 H77 0.9500 . ? C78 C79 1.379(5) . ? C79 C80 1.398(5) . ? C79 H79 0.9500 . ? C80 C81 1.378(5) . ? C80 H80 0.9500 . ? C82 C83 1.424(5) . ? C83 C84 1.396(5) . ? C83 C87 1.417(5) . ? C84 C85 1.378(5) . ? C84 H84 0.9500 . ? C85 C88 1.422(5) . ? C85 C86 1.424(5) . ? C89 C94 1.379(5) . ? C89 C90 1.401(5) . ? C90 C91 1.375(5) . ? C90 H90 0.9500 . ? C91 C92 1.400(5) . ? C91 C102 1.522(5) . ? C92 C93 1.370(5) . ? C92 C95 1.533(5) . ? C93 C94 1.402(5) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C95 C108 1.509(5) . ? C95 C96 1.522(5) . ? C95 H95 1.0000 . ? C96 C97 1.376(5) . ? C96 C101 1.407(5) . ? C97 C98 1.385(6) . ? C97 H97 0.9500 . ? C98 C99 1.376(6) . ? C98 H98 0.9500 . ? C99 C100 1.388(6) . ? C99 H99 0.9500 . ? C100 C101 1.383(5) . ? C100 H100 0.9500 . ? C101 C102 1.521(5) . ? C102 C103 1.528(5) . ? C102 H102 1.0000 . ? C103 C104 1.385(5) . ? C103 C108 1.391(5) . ? C104 C105 1.399(5) . ? C104 H104 0.9500 . ? C105 C106 1.391(5) . ? C106 C107 1.397(5) . ? C106 H106 0.9500 . ? C107 C108 1.393(5) . ? C107 H107 0.9500 . ? O1 C109 1.407(6) . ? O1 H1A 0.8400 . ? C109 H10A 0.9800 . ? C109 H10B 0.9800 . ? C109 H10C 0.9800 . ? O2 C110 1.405(6) . ? O2 H2 0.8400 . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? O3 C111 1.441(7) . ? O3 H3B 0.8400 . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? O4 C112 1.389(8) . ? O4 H4 0.8400 . ? C112 H11G 0.9800 . ? C112 H11H 0.9800 . ? C112 H11I 0.9800 . ? O5 C113 1.397(12) . ? O5 H5 0.8400 . ? C113 H11J 0.9800 . ? C113 H11K 0.9800 . ? C113 H11L 0.9800 . ? C114 O6 1.313(13) . ? C114 H11M 0.9800 . ? C114 H11N 0.9800 . ? C114 H11O 0.9800 . ? O6 H6A 0.8400 . ? O7 C115 1.416(9) . ? O7 C115 1.440(17) 2_676 ? C115 O7 1.440(17) 2_676 ? C115 C115 1.52(3) 2_676 ? C115 H10 1.0242 . ? O8 C116 1.403(8) . ? O8 H8A 0.8400 . ? C116 H11P 0.9800 . ? C116 H11Q 0.9800 . ? C116 H11R 0.9800 . ? O10 C118 1.410(9) . ? O10 H10 0.8400 . ? C118 H11S 0.9800 . ? C118 H11T 0.9800 . ? C118 H11U 0.9800 . ? O9 C117 1.380(10) . ? O9 H9A 0.8400 . ? C117 H11V 0.9800 . ? C117 H11W 0.9800 . ? C117 H11$ 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C51 123.8(3) . . ? C1 N1 H1 118.1 . . ? C51 N1 H1 118.1 . . ? C5 N2 C1 120.2(3) . . ? C5 N3 C8 128.3(3) . . ? C5 N3 H3A 115.8 . . ? C8 N3 H3A 115.8 . . ? C28 N6 C25 123.9(3) . . ? C28 N6 H6 118.1 . . ? C25 N6 H6 118.1 . . ? C32 N7 C28 119.3(3) . . ? C32 N8 C35 128.6(3) . . ? C32 N8 H8 115.7 . . ? C35 N8 H8 115.7 . . ? C55 N11 C105 125.5(3) . . ? C55 N11 H11 117.3 . . ? C105 N11 H11 117.3 . . ? C59 N12 C55 119.6(3) . . ? C59 N13 C62 127.9(3) . . ? C59 N13 H13A 116.0 . . ? C62 N13 H13A 116.0 . . ? C82 N16 C78 125.2(3) . . ? C82 N16 H16A 117.4 . . ? C78 N16 H16A 117.4 . . ? C86 N17 C82 119.3(3) . . ? C86 N18 C89 127.2(3) . . ? C86 N18 H18A 116.4 . . ? C89 N18 H18A 116.4 . . ? N2 C1 N1 119.1(3) . . ? N2 C1 C2 122.0(3) . . ? N1 C1 C2 119.0(3) . . ? C3 C2 C6 121.7(3) . . ? C3 C2 C1 117.7(3) . . ? C6 C2 C1 120.5(3) . . ? C4 C3 C2 120.1(3) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C7 122.6(3) . . ? C3 C4 C5 118.5(3) . . ? C7 C4 C5 118.9(3) . . ? N2 C5 N3 119.8(3) . . ? N2 C5 C4 121.4(3) . . ? N3 C5 C4 118.7(3) . . ? N4 C6 C2 176.5(4) . . ? N5 C7 C4 176.0(4) . . ? C13 C8 C9 120.6(3) . . ? C13 C8 N3 123.4(3) . . ? C9 C8 N3 115.9(3) . . ? C10 C9 C8 118.6(4) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? C9 C10 C11 121.3(4) . . ? C9 C10 C14 125.1(4) . . ? C11 C10 C14 113.6(3) . . ? C12 C11 C10 119.5(3) . . ? C12 C11 C21 127.7(4) . . ? C10 C11 C21 112.8(3) . . ? C11 C12 C13 119.6(4) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C8 C13 C12 120.2(3) . . ? C8 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C27 C14 C15 106.0(3) . . ? C27 C14 C10 104.9(3) . . ? C15 C14 C10 104.7(3) . . ? C27 C14 H14 113.4 . . ? C15 C14 H14 113.4 . . ? C10 C14 H14 113.4 . . ? C20 C15 C16 121.3(4) . . ? C20 C15 C14 113.2(3) . . ? C16 C15 C14 125.5(4) . . ? C15 C16 C17 118.5(5) . . ? C15 C16 H16 120.8 . . ? C17 C16 H16 120.8 . . ? C18 C17 C16 120.5(4) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 120.9(4) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C20 C19 C18 119.0(5) . . ? C20 C19 H19 120.5 . . ? C18 C19 H19 120.5 . . ? C19 C20 C15 119.9(4) . . ? C19 C20 C21 126.3(4) . . ? C15 C20 C21 113.8(3) . . ? C22 C21 C11 105.0(3) . . ? C22 C21 C20 104.8(3) . . ? C11 C21 C20 105.6(3) . . ? C22 C21 H21 113.5 . . ? C11 C21 H21 113.5 . . ? C20 C21 H21 113.5 . . ? C27 C22 C23 120.2(3) . . ? C27 C22 C21 113.5(3) . . ? C23 C22 C21 126.3(3) . . ? C22 C23 C24 119.5(4) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C25 C24 C23 119.5(4) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 121.3(3) . . ? C24 C25 N6 120.4(3) . . ? C26 C25 N6 118.3(3) . . ? C27 C26 C25 118.7(4) . . ? C27 C26 H26 120.7 . . ? C25 C26 H26 120.7 . . ? C22 C27 C26 120.8(4) . . ? C22 C27 C14 113.9(3) . . ? C26 C27 C14 125.2(4) . . ? N6 C28 N7 117.6(3) . . ? N6 C28 C29 120.5(3) . . ? N7 C28 C29 121.9(3) . . ? C30 C29 C33 122.4(3) . . ? C30 C29 C28 117.6(3) . . ? C33 C29 C28 119.9(3) . . ? C29 C30 C31 121.0(4) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C30 C31 C34 122.0(3) . . ? C30 C31 C32 118.0(3) . . ? C34 C31 C32 120.0(3) . . ? N7 C32 N8 118.7(3) . . ? N7 C32 C31 122.1(3) . . ? N8 C32 C31 119.3(3) . . ? N9 C33 C29 178.0(5) . . ? N10 C34 C31 175.5(5) . . ? C36 C35 C40 119.9(3) . . ? C36 C35 N8 124.0(3) . . ? C40 C35 N8 116.0(3) . . ? C37 C36 C35 120.1(3) . . ? C37 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C38 C37 C36 120.3(3) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C39 119.8(3) . . ? C37 C38 C41 127.7(3) . . ? C39 C38 C41 112.5(3) . . ? C40 C39 C38 120.6(3) . . ? C40 C39 C48 125.9(3) . . ? C38 C39 C48 113.5(3) . . ? C39 C40 C35 119.3(3) . . ? C39 C40 H40 120.3 . . ? C35 C40 H40 120.3 . . ? C42 C41 C38 106.5(3) . . ? C42 C41 C54 105.8(3) . . ? C38 C41 C54 105.1(3) . . ? C42 C41 H41 112.9 . . ? C38 C41 H41 112.9 . . ? C54 C41 H41 112.9 . . ? C43 C42 C47 120.6(3) . . ? C43 C42 C41 126.7(3) . . ? C47 C42 C41 112.6(3) . . ? C42 C43 C44 119.0(4) . . ? C42 C43 H43 120.5 . . ? C44 C43 H43 120.5 . . ? C45 C44 C43 120.2(4) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C44 C45 C46 120.6(4) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C47 C46 C45 119.4(4) . . ? C47 C46 H46 120.3 . . ? C45 C46 H46 120.3 . . ? C46 C47 C42 120.2(3) . . ? C46 C47 C48 126.5(3) . . ? C42 C47 C48 113.4(3) . . ? C39 C48 C47 106.2(3) . . ? C39 C48 C49 103.8(3) . . ? C47 C48 C49 106.6(3) . . ? C39 C48 H48 113.1 . . ? C47 C48 H48 113.1 . . ? C49 C48 H48 113.1 . . ? C50 C49 C54 121.0(3) . . ? C50 C49 C48 125.5(3) . . ? C54 C49 C48 113.2(3) . . ? C49 C50 C51 118.0(3) . . ? C49 C50 H50 121.0 . . ? C51 C50 H50 121.0 . . ? C52 C51 C50 121.1(3) . . ? C52 C51 N1 120.4(3) . . ? C50 C51 N1 118.5(3) . . ? C53 C52 C51 119.8(3) . . ? C53 C52 H52 120.1 . . ? C51 C52 H52 120.1 . . ? C54 C53 C52 119.3(3) . . ? C54 C53 H53 120.3 . . ? C52 C53 H53 120.3 . . ? C53 C54 C49 120.4(3) . . ? C53 C54 C41 126.5(3) . . ? C49 C54 C41 112.9(3) . . ? N12 C55 N11 118.3(3) . . ? N12 C55 C56 121.9(3) . . ? N11 C55 C56 119.7(3) . . ? C57 C56 C55 118.3(3) . . ? C57 C56 C60 122.5(3) . . ? C55 C56 C60 119.2(3) . . ? C58 C57 C56 119.5(3) . . ? C58 C57 H57 120.3 . . ? C56 C57 H57 120.3 . . ? C57 C58 C59 118.9(3) . . ? C57 C58 C61 120.6(3) . . ? C59 C58 C61 120.5(3) . . ? N12 C59 N13 118.5(3) . . ? N12 C59 C58 121.7(3) . . ? N13 C59 C58 119.8(3) . . ? N14 C60 C56 175.6(4) . . ? N15 C61 C58 178.4(4) . . ? C67 C62 C63 120.4(3) . . ? C67 C62 N13 122.1(3) . . ? C63 C62 N13 117.4(3) . . ? C64 C63 C62 119.1(3) . . ? C64 C63 H63 120.4 . . ? C62 C63 H63 120.4 . . ? C63 C64 C65 120.8(3) . . ? C63 C64 C75 126.4(3) . . ? C65 C64 C75 112.7(3) . . ? C66 C65 C64 120.0(3) . . ? C66 C65 C68 126.7(3) . . ? C64 C65 C68 113.3(3) . . ? C65 C66 C67 119.9(3) . . ? C65 C66 H66 120.0 . . ? C67 C66 H66 120.0 . . ? C66 C67 C62 119.7(3) . . ? C66 C67 H67 120.2 . . ? C62 C67 H67 120.2 . . ? C69 C68 C81 106.7(3) . . ? C69 C68 C65 105.9(3) . . ? C81 C68 C65 104.3(3) . . ? C69 C68 H68 113.1 . . ? C81 C68 H68 113.1 . . ? C65 C68 H68 113.1 . . ? C70 C69 C74 120.1(3) . . ? C70 C69 C68 126.7(4) . . ? C74 C69 C68 113.3(3) . . ? C69 C70 C71 119.6(4) . . ? C69 C70 H70 120.2 . . ? C71 C70 H70 120.2 . . ? C72 C71 C70 120.4(4) . . ? C72 C71 H71 119.8 . . ? C70 C71 H71 119.8 . . ? C71 C72 C73 120.7(4) . . ? C71 C72 H72 119.6 . . ? C73 C72 H72 119.6 . . ? C74 C73 C72 118.3(4) . . ? C74 C73 H73 120.9 . . ? C72 C73 H73 120.9 . . ? C73 C74 C69 120.9(4) . . ? C73 C74 C75 126.0(4) . . ? C69 C74 C75 113.1(3) . . ? C76 C75 C74 106.4(3) . . ? C76 C75 C64 104.3(3) . . ? C74 C75 C64 106.0(3) . . ? C76 C75 H75 113.2 . . ? C74 C75 H75 113.2 . . ? C64 C75 H75 113.2 . . ? C77 C76 C81 120.8(3) . . ? C77 C76 C75 126.0(3) . . ? C81 C76 C75 113.1(3) . . ? C76 C77 C78 118.6(3) . . ? C76 C77 H77 120.7 . . ? C78 C77 H77 120.7 . . ? C79 C78 C77 120.5(3) . . ? C79 C78 N16 120.6(3) . . ? C77 C78 N16 118.9(3) . . ? C78 C79 C80 120.3(3) . . ? C78 C79 H79 119.8 . . ? C80 C79 H79 119.8 . . ? C81 C80 C79 119.3(3) . . ? C81 C80 H80 120.3 . . ? C79 C80 H80 120.3 . . ? C80 C81 C76 120.4(3) . . ? C80 C81 C68 126.4(3) . . ? C76 C81 C68 113.2(3) . . ? N17 C82 N16 118.0(3) . . ? N17 C82 C83 121.7(3) . . ? N16 C82 C83 120.3(3) . . ? C84 C83 C87 120.7(3) . . ? C84 C83 C82 118.7(3) . . ? C87 C83 C82 120.6(3) . . ? C85 C84 C83 119.5(3) . . ? C85 C84 H84 120.3 . . ? C83 C84 H84 120.3 . . ? C84 C85 C88 122.3(3) . . ? C84 C85 C86 118.7(3) . . ? C88 C85 C86 119.1(3) . . ? N18 C86 N17 118.4(3) . . ? N18 C86 C85 119.4(3) . . ? N17 C86 C85 122.2(3) . . ? N19 C87 C83 177.4(4) . . ? N20 C88 C85 176.0(4) . . ? C94 C89 C90 120.7(3) . . ? C94 C89 N18 122.2(3) . . ? C90 C89 N18 117.0(3) . . ? C91 C90 C89 118.8(3) . . ? C91 C90 H90 120.6 . . ? C89 C90 H90 120.6 . . ? C90 C91 C92 120.7(3) . . ? C90 C91 C102 125.5(3) . . ? C92 C91 C102 113.8(3) . . ? C93 C92 C91 120.4(3) . . ? C93 C92 C95 127.5(3) . . ? C91 C92 C95 112.0(3) . . ? C92 C93 C94 119.4(3) . . ? C92 C93 H93 120.3 . . ? C94 C93 H93 120.3 . . ? C89 C94 C93 120.0(3) . . ? C89 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C108 C95 C96 107.3(3) . . ? C108 C95 C92 105.9(3) . . ? C96 C95 C92 104.7(3) . . ? C108 C95 H95 112.8 . . ? C96 C95 H95 112.8 . . ? C92 C95 H95 112.8 . . ? C97 C96 C101 119.7(3) . . ? C97 C96 C95 127.5(3) . . ? C101 C96 C95 112.7(3) . . ? C96 C97 C98 119.7(4) . . ? C96 C97 H97 120.1 . . ? C98 C97 H97 120.1 . . ? C99 C98 C97 120.5(4) . . ? C99 C98 H98 119.7 . . ? C97 C98 H98 119.7 . . ? C98 C99 C100 120.8(4) . . ? C98 C99 H99 119.6 . . ? C100 C99 H99 119.6 . . ? C101 C100 C99 118.8(4) . . ? C101 C100 H100 120.6 . . ? C99 C100 H100 120.6 . . ? C100 C101 C96 120.5(4) . . ? C100 C101 C102 126.4(4) . . ? C96 C101 C102 113.0(3) . . ? C101 C102 C91 103.9(3) . . ? C101 C102 C103 106.9(3) . . ? C91 C102 C103 105.6(3) . . ? C101 C102 H102 113.2 . . ? C91 C102 H102 113.2 . . ? C103 C102 H102 113.2 . . ? C104 C103 C108 121.5(3) . . ? C104 C103 C102 125.3(3) . . ? C108 C103 C102 113.1(3) . . ? C103 C104 C105 118.4(3) . . ? C103 C104 H104 120.8 . . ? C105 C104 H104 120.8 . . ? C106 C105 C104 120.9(3) . . ? C106 C105 N11 121.6(3) . . ? C104 C105 N11 117.5(3) . . ? C105 C106 C107 119.8(3) . . ? C105 C106 H106 120.1 . . ? C107 C106 H106 120.1 . . ? C108 C107 C106 119.7(3) . . ? C108 C107 H107 120.1 . . ? C106 C107 H107 120.1 . . ? C103 C108 C107 119.6(3) . . ? C103 C108 C95 113.4(3) . . ? C107 C108 C95 127.0(3) . . ? C109 O1 H1A 109.5 . . ? O1 C109 H10A 109.5 . . ? O1 C109 H10B 109.5 . . ? H10A C109 H10B 109.5 . . ? O1 C109 H10C 109.5 . . ? H10A C109 H10C 109.5 . . ? H10B C109 H10C 109.5 . . ? C110 O2 H2 109.4 . . ? O2 C110 H11A 109.5 . . ? O2 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? O2 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? C111 O3 H3B 109.5 . . ? O3 C111 H11D 109.5 . . ? O3 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? O3 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C112 O4 H4 109.5 . . ? O4 C112 H11G 109.5 . . ? O4 C112 H11H 109.5 . . ? H11G C112 H11H 109.5 . . ? O4 C112 H11I 109.5 . . ? H11G C112 H11I 109.5 . . ? H11H C112 H11I 109.5 . . ? C113 O5 H5 109.6 . . ? O5 C113 H11J 109.5 . . ? O5 C113 H11K 109.5 . . ? H11J C113 H11K 109.5 . . ? O5 C113 H11L 109.5 . . ? H11J C113 H11L 109.5 . . ? H11K C113 H11L 109.5 . . ? O6 C114 H11M 109.5 . . ? O6 C114 H11N 109.5 . . ? H11M C114 H11N 109.5 . . ? O6 C114 H11O 109.5 . . ? H11M C114 H11O 109.5 . . ? H11N C114 H11O 109.5 . . ? C114 O6 H6A 109.4 . . ? C115 O7 C115 64.2(12) . 2_676 ? O7 C115 O7 115.8(12) . 2_676 ? O7 C115 C115 58.7(9) . 2_676 ? O7 C115 C115 57.1(9) 2_676 2_676 ? O7 C115 H10 92.1 . . ? O7 C115 H10 136.1 2_676 . ? C115 C115 H10 135.9 2_676 . ? C116 O8 H8A 109.5 . . ? O8 C116 H11P 109.5 . . ? O8 C116 H11Q 109.5 . . ? H11P C116 H11Q 109.5 . . ? O8 C116 H11R 109.5 . . ? H11P C116 H11R 109.5 . . ? H11Q C116 H11R 109.5 . . ? C118 O10 H10 111.0 . . ? O10 C118 H11S 109.5 . . ? O10 C118 H11T 109.5 . . ? H11S C118 H11T 109.5 . . ? O10 C118 H11U 109.5 . . ? H11S C118 H11U 109.5 . . ? H11T C118 H11U 109.5 . . ? C117 O9 H9A 109.6 . . ? O9 C117 H11V 109.5 . . ? O9 C117 H11W 109.5 . . ? H11V C117 H11W 109.5 . . ? O9 C117 H11$ 109.5 . . ? H11V C117 H11$ 109.5 . . ? H11W C117 H11$ 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N2 C1 N1 -177.3(3) . . . . ? C5 N2 C1 C2 1.8(6) . . . . ? C51 N1 C1 N2 1.5(6) . . . . ? C51 N1 C1 C2 -177.6(3) . . . . ? N2 C1 C2 C3 -1.7(6) . . . . ? N1 C1 C2 C3 177.4(4) . . . . ? N2 C1 C2 C6 -179.5(4) . . . . ? N1 C1 C2 C6 -0.4(6) . . . . ? C6 C2 C3 C4 178.0(4) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? C2 C3 C4 C7 179.1(4) . . . . ? C2 C3 C4 C5 1.1(6) . . . . ? C1 N2 C5 N3 179.7(3) . . . . ? C1 N2 C5 C4 -0.4(6) . . . . ? C8 N3 C5 N2 5.4(6) . . . . ? C8 N3 C5 C4 -174.5(4) . . . . ? C3 C4 C5 N2 -1.0(6) . . . . ? C7 C4 C5 N2 -179.2(4) . . . . ? C3 C4 C5 N3 178.9(4) . . . . ? C7 C4 C5 N3 0.8(6) . . . . ? C3 C2 C6 N4 -178(100) . . . . ? C1 C2 C6 N4 0(10) . . . . ? C3 C4 C7 N5 173(7) . . . . ? C5 C4 C7 N5 -9(7) . . . . ? C5 N3 C8 C13 -49.4(6) . . . . ? C5 N3 C8 C9 134.7(4) . . . . ? C13 C8 C9 C10 -2.0(5) . . . . ? N3 C8 C9 C10 174.1(3) . . . . ? C8 C9 C10 C11 -0.4(6) . . . . ? C8 C9 C10 C14 -179.9(3) . . . . ? C9 C10 C11 C12 2.6(6) . . . . ? C14 C10 C11 C12 -177.8(3) . . . . ? C9 C10 C11 C21 -178.2(3) . . . . ? C14 C10 C11 C21 1.3(4) . . . . ? C10 C11 C12 C13 -2.5(5) . . . . ? C21 C11 C12 C13 178.5(3) . . . . ? C9 C8 C13 C12 2.1(5) . . . . ? N3 C8 C13 C12 -173.7(3) . . . . ? C11 C12 C13 C8 0.1(5) . . . . ? C9 C10 C14 C27 -126.0(4) . . . . ? C11 C10 C14 C27 54.5(4) . . . . ? C9 C10 C14 C15 122.6(4) . . . . ? C11 C10 C14 C15 -56.9(4) . . . . ? C27 C14 C15 C20 -53.7(4) . . . . ? C10 C14 C15 C20 57.0(4) . . . . ? C27 C14 C15 C16 124.9(4) . . . . ? C10 C14 C15 C16 -124.4(4) . . . . ? C20 C15 C16 C17 0.9(6) . . . . ? C14 C15 C16 C17 -177.6(4) . . . . ? C15 C16 C17 C18 0.1(6) . . . . ? C16 C17 C18 C19 -1.1(7) . . . . ? C17 C18 C19 C20 1.2(6) . . . . ? C18 C19 C20 C15 -0.2(6) . . . . ? C18 C19 C20 C21 179.0(4) . . . . ? C16 C15 C20 C19 -0.8(6) . . . . ? C14 C15 C20 C19 177.8(3) . . . . ? C16 C15 C20 C21 179.8(3) . . . . ? C14 C15 C20 C21 -1.5(5) . . . . ? C12 C11 C21 C22 122.7(4) . . . . ? C10 C11 C21 C22 -56.4(4) . . . . ? C12 C11 C21 C20 -126.9(4) . . . . ? C10 C11 C21 C20 54.1(4) . . . . ? C19 C20 C21 C22 -123.1(4) . . . . ? C15 C20 C21 C22 56.2(4) . . . . ? C19 C20 C21 C11 126.2(4) . . . . ? C15 C20 C21 C11 -54.5(4) . . . . ? C11 C21 C22 C27 55.4(4) . . . . ? C20 C21 C22 C27 -55.7(4) . . . . ? C11 C21 C22 C23 -123.5(4) . . . . ? C20 C21 C22 C23 125.5(4) . . . . ? C27 C22 C23 C24 -1.0(5) . . . . ? C21 C22 C23 C24 177.8(3) . . . . ? C22 C23 C24 C25 -1.3(5) . . . . ? C23 C24 C25 C26 2.8(5) . . . . ? C23 C24 C25 N6 -176.6(3) . . . . ? C28 N6 C25 C24 65.7(5) . . . . ? C28 N6 C25 C26 -113.7(4) . . . . ? C24 C25 C26 C27 -2.1(5) . . . . ? N6 C25 C26 C27 177.4(3) . . . . ? C23 C22 C27 C26 1.8(5) . . . . ? C21 C22 C27 C26 -177.2(3) . . . . ? C23 C22 C27 C14 179.9(3) . . . . ? C21 C22 C27 C14 0.9(4) . . . . ? C25 C26 C27 C22 -0.3(5) . . . . ? C25 C26 C27 C14 -178.1(3) . . . . ? C15 C14 C27 C22 54.4(4) . . . . ? C10 C14 C27 C22 -56.1(4) . . . . ? C15 C14 C27 C26 -127.6(4) . . . . ? C10 C14 C27 C26 121.9(4) . . . . ? C25 N6 C28 N7 -7.3(6) . . . . ? C25 N6 C28 C29 172.9(4) . . . . ? C32 N7 C28 N6 -178.0(3) . . . . ? C32 N7 C28 C29 1.8(6) . . . . ? N6 C28 C29 C30 178.5(4) . . . . ? N7 C28 C29 C30 -1.2(6) . . . . ? N6 C28 C29 C33 -3.8(6) . . . . ? N7 C28 C29 C33 176.5(4) . . . . ? C33 C29 C30 C31 -177.9(4) . . . . ? C28 C29 C30 C31 -0.3(6) . . . . ? C29 C30 C31 C34 179.4(4) . . . . ? C29 C30 C31 C32 1.1(6) . . . . ? C28 N7 C32 N8 179.7(3) . . . . ? C28 N7 C32 C31 -0.8(6) . . . . ? C35 N8 C32 N7 1.0(6) . . . . ? C35 N8 C32 C31 -178.5(4) . . . . ? C30 C31 C32 N7 -0.6(6) . . . . ? C34 C31 C32 N7 -178.9(4) . . . . ? C30 C31 C32 N8 178.9(4) . . . . ? C34 C31 C32 N8 0.6(6) . . . . ? C30 C29 C33 N9 158(13) . . . . ? C28 C29 C33 N9 -19(14) . . . . ? C30 C31 C34 N10 -168(7) . . . . ? C32 C31 C34 N10 11(7) . . . . ? C32 N8 C35 C36 -31.4(6) . . . . ? C32 N8 C35 C40 151.3(4) . . . . ? C40 C35 C36 C37 0.1(5) . . . . ? N8 C35 C36 C37 -177.1(3) . . . . ? C35 C36 C37 C38 1.1(5) . . . . ? C36 C37 C38 C39 -1.2(5) . . . . ? C36 C37 C38 C41 -178.9(3) . . . . ? C37 C38 C39 C40 0.1(5) . . . . ? C41 C38 C39 C40 178.2(3) . . . . ? C37 C38 C39 C48 -177.4(3) . . . . ? C41 C38 C39 C48 0.7(4) . . . . ? C38 C39 C40 C35 1.0(5) . . . . ? C48 C39 C40 C35 178.3(3) . . . . ? C36 C35 C40 C39 -1.1(5) . . . . ? N8 C35 C40 C39 176.2(3) . . . . ? C37 C38 C41 C42 -126.9(4) . . . . ? C39 C38 C41 C42 55.2(4) . . . . ? C37 C38 C41 C54 121.1(4) . . . . ? C39 C38 C41 C54 -56.8(4) . . . . ? C38 C41 C42 C43 124.6(4) . . . . ? C54 C41 C42 C43 -124.0(4) . . . . ? C38 C41 C42 C47 -55.6(4) . . . . ? C54 C41 C42 C47 55.8(4) . . . . ? C47 C42 C43 C44 -0.9(5) . . . . ? C41 C42 C43 C44 178.9(3) . . . . ? C42 C43 C44 C45 0.7(6) . . . . ? C43 C44 C45 C46 -0.1(6) . . . . ? C44 C45 C46 C47 -0.3(6) . . . . ? C45 C46 C47 C42 0.1(5) . . . . ? C45 C46 C47 C48 -179.5(3) . . . . ? C43 C42 C47 C46 0.5(5) . . . . ? C41 C42 C47 C46 -179.3(3) . . . . ? C43 C42 C47 C48 -179.8(3) . . . . ? C41 C42 C47 C48 0.4(4) . . . . ? C40 C39 C48 C47 126.9(4) . . . . ? C38 C39 C48 C47 -55.7(4) . . . . ? C40 C39 C48 C49 -120.9(4) . . . . ? C38 C39 C48 C49 56.5(4) . . . . ? C46 C47 C48 C39 -125.1(4) . . . . ? C42 C47 C48 C39 55.3(4) . . . . ? C46 C47 C48 C49 124.6(4) . . . . ? C42 C47 C48 C49 -55.0(4) . . . . ? C39 C48 C49 C50 114.1(4) . . . . ? C47 C48 C49 C50 -133.9(4) . . . . ? C39 C48 C49 C54 -59.1(4) . . . . ? C47 C48 C49 C54 52.9(4) . . . . ? C54 C49 C50 C51 -0.7(5) . . . . ? C48 C49 C50 C51 -173.5(3) . . . . ? C49 C50 C51 C52 -5.4(5) . . . . ? C49 C50 C51 N1 174.6(3) . . . . ? C1 N1 C51 C52 50.1(5) . . . . ? C1 N1 C51 C50 -129.9(4) . . . . ? C50 C51 C52 C53 7.2(6) . . . . ? N1 C51 C52 C53 -172.8(3) . . . . ? C51 C52 C53 C54 -2.7(5) . . . . ? C52 C53 C54 C49 -3.4(5) . . . . ? C52 C53 C54 C41 171.3(3) . . . . ? C50 C49 C54 C53 5.2(6) . . . . ? C48 C49 C54 C53 178.7(3) . . . . ? C50 C49 C54 C41 -170.2(3) . . . . ? C48 C49 C54 C41 3.3(4) . . . . ? C42 C41 C54 C53 126.9(4) . . . . ? C38 C41 C54 C53 -120.7(4) . . . . ? C42 C41 C54 C49 -58.1(4) . . . . ? C38 C41 C54 C49 54.4(4) . . . . ? C59 N12 C55 N11 177.4(3) . . . . ? C59 N12 C55 C56 -1.7(5) . . . . ? C105 N11 C55 N12 -3.6(5) . . . . ? C105 N11 C55 C56 175.5(3) . . . . ? N12 C55 C56 C57 3.4(5) . . . . ? N11 C55 C56 C57 -175.6(3) . . . . ? N12 C55 C56 C60 -177.1(3) . . . . ? N11 C55 C56 C60 3.9(5) . . . . ? C55 C56 C57 C58 -1.7(6) . . . . ? C60 C56 C57 C58 178.9(4) . . . . ? C56 C57 C58 C59 -1.6(6) . . . . ? C56 C57 C58 C61 -179.9(4) . . . . ? C55 N12 C59 N13 177.8(3) . . . . ? C55 N12 C59 C58 -1.8(5) . . . . ? C62 N13 C59 N12 -1.4(6) . . . . ? C62 N13 C59 C58 178.2(3) . . . . ? C57 C58 C59 N12 3.4(6) . . . . ? C61 C58 C59 N12 -178.2(4) . . . . ? C57 C58 C59 N13 -176.1(3) . . . . ? C61 C58 C59 N13 2.2(6) . . . . ? C57 C56 C60 N14 -173(6) . . . . ? C55 C56 C60 N14 7(6) . . . . ? C57 C58 C61 N15 -164(100) . . . . ? C59 C58 C61 N15 17(22) . . . . ? C59 N13 C62 C67 -35.9(5) . . . . ? C59 N13 C62 C63 146.3(4) . . . . ? C67 C62 C63 C64 1.5(5) . . . . ? N13 C62 C63 C64 179.3(3) . . . . ? C62 C63 C64 C65 0.1(5) . . . . ? C62 C63 C64 C75 177.7(3) . . . . ? C63 C64 C65 C66 -0.8(5) . . . . ? C75 C64 C65 C66 -178.7(3) . . . . ? C63 C64 C65 C68 176.8(3) . . . . ? C75 C64 C65 C68 -1.1(4) . . . . ? C64 C65 C66 C67 0.0(5) . . . . ? C68 C65 C66 C67 -177.4(3) . . . . ? C65 C66 C67 C62 1.6(5) . . . . ? C63 C62 C67 C66 -2.3(5) . . . . ? N13 C62 C67 C66 179.9(3) . . . . ? C66 C65 C68 C69 -126.1(4) . . . . ? C64 C65 C68 C69 56.4(4) . . . . ? C66 C65 C68 C81 121.5(4) . . . . ? C64 C65 C68 C81 -56.0(4) . . . . ? C81 C68 C69 C70 -126.4(4) . . . . ? C65 C68 C69 C70 122.9(4) . . . . ? C81 C68 C69 C74 55.2(4) . . . . ? C65 C68 C69 C74 -55.5(4) . . . . ? C74 C69 C70 C71 1.3(5) . . . . ? C68 C69 C70 C71 -177.0(3) . . . . ? C69 C70 C71 C72 -1.0(6) . . . . ? C70 C71 C72 C73 0.4(6) . . . . ? C71 C72 C73 C74 -0.2(6) . . . . ? C72 C73 C74 C69 0.6(5) . . . . ? C72 C73 C74 C75 178.1(3) . . . . ? C70 C69 C74 C73 -1.2(5) . . . . ? C68 C69 C74 C73 177.3(3) . . . . ? C70 C69 C74 C75 -179.0(3) . . . . ? C68 C69 C74 C75 -0.5(4) . . . . ? C73 C74 C75 C76 127.5(4) . . . . ? C69 C74 C75 C76 -54.8(4) . . . . ? C73 C74 C75 C64 -121.9(4) . . . . ? C69 C74 C75 C64 55.8(4) . . . . ? C63 C64 C75 C76 -120.4(4) . . . . ? C65 C64 C75 C76 57.3(4) . . . . ? C63 C64 C75 C74 127.5(4) . . . . ? C65 C64 C75 C74 -54.7(4) . . . . ? C74 C75 C76 C77 -127.6(4) . . . . ? C64 C75 C76 C77 120.6(4) . . . . ? C74 C75 C76 C81 55.5(4) . . . . ? C64 C75 C76 C81 -56.2(4) . . . . ? C81 C76 C77 C78 -0.3(5) . . . . ? C75 C76 C77 C78 -176.9(3) . . . . ? C76 C77 C78 C79 -0.9(5) . . . . ? C76 C77 C78 N16 179.4(3) . . . . ? C82 N16 C78 C79 46.7(5) . . . . ? C82 N16 C78 C77 -133.5(4) . . . . ? C77 C78 C79 C80 1.5(5) . . . . ? N16 C78 C79 C80 -178.8(3) . . . . ? C78 C79 C80 C81 -1.0(5) . . . . ? C79 C80 C81 C76 -0.1(5) . . . . ? C79 C80 C81 C68 178.5(3) . . . . ? C77 C76 C81 C80 0.8(5) . . . . ? C75 C76 C81 C80 177.8(3) . . . . ? C77 C76 C81 C68 -178.0(3) . . . . ? C75 C76 C81 C68 -1.0(4) . . . . ? C69 C68 C81 C80 126.8(4) . . . . ? C65 C68 C81 C80 -121.4(4) . . . . ? C69 C68 C81 C76 -54.5(4) . . . . ? C65 C68 C81 C76 57.3(4) . . . . ? C86 N17 C82 N16 -177.5(3) . . . . ? C86 N17 C82 C83 3.4(6) . . . . ? C78 N16 C82 N17 4.9(6) . . . . ? C78 N16 C82 C83 -176.0(4) . . . . ? N17 C82 C83 C84 -1.8(6) . . . . ? N16 C82 C83 C84 179.2(4) . . . . ? N17 C82 C83 C87 178.6(4) . . . . ? N16 C82 C83 C87 -0.4(6) . . . . ? C87 C83 C84 C85 179.4(4) . . . . ? C82 C83 C84 C85 -0.2(6) . . . . ? C83 C84 C85 C88 -178.8(4) . . . . ? C83 C84 C85 C86 0.5(6) . . . . ? C89 N18 C86 N17 -6.0(6) . . . . ? C89 N18 C86 C85 175.8(3) . . . . ? C82 N17 C86 N18 178.7(3) . . . . ? C82 N17 C86 C85 -3.1(6) . . . . ? C84 C85 C86 N18 179.3(4) . . . . ? C88 C85 C86 N18 -1.3(6) . . . . ? C84 C85 C86 N17 1.1(6) . . . . ? C88 C85 C86 N17 -179.5(4) . . . . ? C84 C83 C87 N19 -179(100) . . . . ? C82 C83 C87 N19 1(12) . . . . ? C84 C85 C88 N20 -174(6) . . . . ? C86 C85 C88 N20 7(6) . . . . ? C86 N18 C89 C94 -48.3(5) . . . . ? C86 N18 C89 C90 135.9(4) . . . . ? C94 C89 C90 C91 -0.7(5) . . . . ? N18 C89 C90 C91 175.1(3) . . . . ? C89 C90 C91 C92 0.6(5) . . . . ? C89 C90 C91 C102 -176.5(3) . . . . ? C90 C91 C92 C93 0.3(5) . . . . ? C102 C91 C92 C93 177.7(3) . . . . ? C90 C91 C92 C95 -177.3(3) . . . . ? C102 C91 C92 C95 0.1(4) . . . . ? C91 C92 C93 C94 -1.1(5) . . . . ? C95 C92 C93 C94 176.1(3) . . . . ? C90 C89 C94 C93 -0.1(5) . . . . ? N18 C89 C94 C93 -175.7(3) . . . . ? C92 C93 C94 C89 1.0(5) . . . . ? C93 C92 C95 C108 126.4(4) . . . . ? C91 C92 C95 C108 -56.2(4) . . . . ? C93 C92 C95 C96 -120.4(4) . . . . ? C91 C92 C95 C96 57.0(4) . . . . ? C108 C95 C96 C97 -127.8(4) . . . . ? C92 C95 C96 C97 120.0(4) . . . . ? C108 C95 C96 C101 55.5(4) . . . . ? C92 C95 C96 C101 -56.7(4) . . . . ? C101 C96 C97 C98 0.7(5) . . . . ? C95 C96 C97 C98 -175.8(3) . . . . ? C96 C97 C98 C99 0.5(6) . . . . ? C97 C98 C99 C100 -1.4(6) . . . . ? C98 C99 C100 C101 1.2(6) . . . . ? C99 C100 C101 C96 -0.1(5) . . . . ? C99 C100 C101 C102 176.4(3) . . . . ? C97 C96 C101 C100 -0.9(5) . . . . ? C95 C96 C101 C100 176.1(3) . . . . ? C97 C96 C101 C102 -177.8(3) . . . . ? C95 C96 C101 C102 -0.8(4) . . . . ? C100 C101 C102 C91 -119.2(4) . . . . ? C96 C101 C102 C91 57.5(4) . . . . ? C100 C101 C102 C103 129.4(4) . . . . ? C96 C101 C102 C103 -53.9(4) . . . . ? C90 C91 C102 C101 120.1(4) . . . . ? C92 C91 C102 C101 -57.2(4) . . . . ? C90 C91 C102 C103 -127.6(3) . . . . ? C92 C91 C102 C103 55.2(4) . . . . ? C101 C102 C103 C104 -127.3(4) . . . . ? C91 C102 C103 C104 122.5(4) . . . . ? C101 C102 C103 C108 55.2(4) . . . . ? C91 C102 C103 C108 -55.1(4) . . . . ? C108 C103 C104 C105 -0.5(5) . . . . ? C102 C103 C104 C105 -177.8(3) . . . . ? C103 C104 C105 C106 -0.3(5) . . . . ? C103 C104 C105 N11 -179.0(3) . . . . ? C55 N11 C105 C106 63.3(5) . . . . ? C55 N11 C105 C104 -117.9(4) . . . . ? C104 C105 C106 C107 1.0(5) . . . . ? N11 C105 C106 C107 179.7(3) . . . . ? C105 C106 C107 C108 -0.9(5) . . . . ? C104 C103 C108 C107 0.5(5) . . . . ? C102 C103 C108 C107 178.2(3) . . . . ? C104 C103 C108 C95 -178.3(3) . . . . ? C102 C103 C108 C95 -0.7(4) . . . . ? C106 C107 C108 C103 0.2(5) . . . . ? C106 C107 C108 C95 178.9(3) . . . . ? C96 C95 C108 C103 -54.7(4) . . . . ? C92 C95 C108 C103 56.7(4) . . . . ? C96 C95 C108 C107 126.6(4) . . . . ? C92 C95 C108 C107 -122.1(4) . . . . ? C115 O7 C115 O7 0.005(3) 2_676 . . 2_676 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.945 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.095