# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_1 _database_code_depnum_ccdc_archive 'CCDC 907223' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common CB6formI _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H92 Cl3 N60 O58' _chemical_formula_weight 3048.59 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.7040(9) _cell_length_b 38.1210(18) _cell_length_c 23.7705(10) _cell_angle_alpha 90.00 _cell_angle_beta 110.449(2) _cell_angle_gamma 90.00 _cell_volume 16729.7(13) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Bar _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6268 _exptl_absorpt_coefficient_mu 0.148 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9640 _exptl_absorpt_correction_T_max 0.9781 _exptl_absorpt_process_details Bruker-SADABS _exptl_special_details ; Data were corrected for decay and absorption using the program SADABS based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995). ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 Apex II CCD Diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 176381 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0346 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 25.52 _reflns_number_total 30598 _reflns_number_gt 23500 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II' _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'local program' _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^)+(0.1600P)^2^+36.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30598 _refine_ls_number_parameters 1792 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1192 _refine_ls_R_factor_gt 0.1040 _refine_ls_wR_factor_ref 0.3076 _refine_ls_wR_factor_gt 0.2971 _refine_ls_goodness_of_fit_ref 1.174 _refine_ls_restrained_S_all 1.174 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.97518(8) 0.86873(4) -0.04243(6) 0.0520(4) Uani 1 1 d . . . O40 O 1.1808(3) 0.96301(16) 0.1936(3) 0.0903(16) Uiso 1 1 d . . . Cl3 Cl 1.40136(10) 0.90210(6) 0.60610(10) 0.0808(6) Uani 1 1 d . . . Cl2 Cl 0.77920(9) 0.87445(4) 0.06892(6) 0.0552(4) Uani 1 1 d . . . O2 O 0.9587(2) 1.06810(10) 0.33714(15) 0.0456(9) Uani 1 1 d . . . O1 O 1.1376(2) 1.05908(10) 0.40317(15) 0.0456(9) Uani 1 1 d . . . O18 O 0.60509(16) 0.71921(8) 0.44466(13) 0.0296(7) Uani 1 1 d . . . O25 O 1.36008(17) 0.74422(9) 0.42686(14) 0.0326(7) Uani 1 1 d . . . O6 O 0.89152(19) 0.91300(9) 0.35367(14) 0.0363(8) Uani 1 1 d . . . O047 O 0.93349(18) 0.78877(9) 0.52337(15) 0.0374(8) Uiso 1 1 d . . . O049 O 0.76747(19) 0.76962(9) 0.52811(15) 0.0379(8) Uiso 1 1 d . . . O49 O 0.9536(2) 0.65450(10) -0.05513(16) 0.0443(8) Uiso 1 1 d . . . O50 O 0.61682(19) 0.78575(9) 0.42850(15) 0.0395(8) Uiso 1 1 d . . . O51 O 0.7197(2) 0.81445(10) 0.41057(16) 0.0443(8) Uiso 1 1 d . . . O43 O 1.27779(19) 0.84021(9) 0.58659(16) 0.0405(8) Uiso 1 1 d . . . O53 O 1.1766(3) 0.62222(13) 0.0049(2) 0.0701(12) Uiso 1 1 d . . . O4 O 0.8412(2) 0.99514(10) 0.31569(17) 0.0517(10) Uani 1 1 d . . . O14 O 0.55472(17) 0.85564(10) 0.31252(14) 0.0378(8) Uani 1 1 d . . . O24 O 1.01180(16) 0.66139(10) 0.35099(14) 0.0368(8) Uani 1 1 d . . . O5 O 0.8064(2) 1.02247(10) 0.55318(16) 0.0489(10) Uani 1 1 d . . . O22 O 0.94613(18) 0.67853(10) 0.19580(15) 0.0398(8) Uani 1 1 d . . . O11 O 0.64535(15) 0.78800(8) 0.08817(12) 0.0262(6) Uani 1 1 d . . . O10 O 0.84689(17) 0.78713(8) 0.40413(13) 0.0304(7) Uani 1 1 d . . . O38 O 1.1127(4) 0.91053(17) 0.0047(3) 0.0981(18) Uiso 1 1 d . . . O9 O 0.76223(16) 0.71272(8) 0.16429(13) 0.0277(6) Uani 1 1 d . . . O3 O 0.93110(18) 1.09353(9) 0.57758(14) 0.0356(7) Uani 1 1 d . . . O20 O 0.89474(17) 0.75758(9) 0.11226(15) 0.0347(7) Uani 1 1 d . . . O21 O 1.24236(16) 0.67430(9) 0.16618(13) 0.0317(7) Uani 1 1 d . . . O23 O 1.30920(18) 0.67415(9) 0.32891(14) 0.0369(8) Uani 1 1 d . . . O8 O 0.77913(19) 0.72021(9) 0.45003(15) 0.0391(8) Uani 1 1 d . . . O28 O 1.00969(15) 0.82083(8) 0.35322(13) 0.0260(6) Uani 1 1 d . . . O27 O 1.31790(16) 0.82497(9) 0.34876(13) 0.0311(7) Uani 1 1 d . . . O19 O 1.20128(16) 0.75737(8) 0.10416(14) 0.0312(7) Uani 1 1 d . . . O12 O 0.72793(16) 0.86141(8) 0.33121(13) 0.0284(7) Uani 1 1 d . . . O7 O 0.71075(16) 0.64223(8) 0.21731(13) 0.0296(7) Uani 1 1 d . . . O30 O 0.93661(16) 0.83234(9) 0.20095(13) 0.0298(7) Uani 1 1 d . . . O32 O 0.8831(2) 1.19575(12) 0.3482(2) 0.0625(11) Uiso 1 1 d . . . O17 O 0.54128(17) 0.65176(8) 0.20217(13) 0.0325(7) Uani 1 1 d . . . O16 O 0.48285(16) 0.79309(8) 0.36761(13) 0.0306(7) Uani 1 1 d . . . O13 O 0.47326(17) 0.79158(8) 0.06743(14) 0.0321(7) Uani 1 1 d . . . O29 O 1.23977(16) 0.83019(9) 0.19053(14) 0.0334(7) Uani 1 1 d . . . O26 O 1.04890(16) 0.73803(8) 0.42275(15) 0.0337(7) Uani 1 1 d . . . O15 O 0.42646(19) 0.72031(9) 0.13142(14) 0.0374(8) Uani 1 1 d . . . O48 O 0.85412(18) 0.61057(8) 0.52245(14) 0.0338(7) Uiso 1 1 d . . . H48A H 0.8552 0.6200 0.4839 0.041 Uiso 1 1 calc R . . H48B H 0.9006 0.5978 0.5389 0.041 Uiso 1 1 calc R . . O31 O 0.9383(2) 1.23224(9) 0.43909(16) 0.0430(8) Uiso 1 1 d . . . O47 O 1.1352(3) 0.57302(11) 0.08305(19) 0.0481(10) Uiso 1 1 d . . . O64 O 1.2855(2) 0.66282(10) 0.06638(17) 0.0490(9) Uiso 1 1 d . . . N28 N 0.40554(19) 0.71407(9) 0.22001(16) 0.0272(8) Uani 1 1 d . . . N10 N 0.7650(2) 0.98141(10) 0.36756(17) 0.0324(9) Uani 1 1 d . . . N25 N 0.40574(18) 0.79421(9) 0.26978(15) 0.0249(7) Uani 1 1 d . . . N20 N 0.63998(19) 0.84164(9) 0.13134(15) 0.0256(8) Uani 1 1 d . . . N17 N 0.77651(18) 0.84135(9) 0.26171(15) 0.0250(7) Uani 1 1 d . . . N30 N 0.61487(19) 0.66616(10) 0.40227(15) 0.0258(8) Uani 1 1 d . . . N24 N 0.4225(2) 0.81566(10) 0.13231(16) 0.0279(8) Uani 1 1 d . . . N22 N 0.45324(18) 0.84318(10) 0.23090(15) 0.0247(7) Uani 1 1 d . . . N38 N 1.09300(17) 0.78728(9) 0.07525(15) 0.0229(7) Uani 1 1 d . . . N34 N 0.83709(18) 0.69052(9) 0.39591(15) 0.0240(7) Uani 1 1 d . . . N15 N 0.84738(19) 0.71128(9) 0.25993(15) 0.0251(7) Uani 1 1 d . . . O42 O 1.3525(3) 0.88754(13) 0.4674(2) 0.0737(13) Uiso 1 1 d . . . N13 N 0.87997(18) 0.74125(9) 0.35619(15) 0.0244(7) Uani 1 1 d . . . N39 N 0.96876(19) 0.72989(10) 0.07011(16) 0.0267(8) Uani 1 1 d . . . N21 N 0.54589(19) 0.86906(10) 0.21598(16) 0.0282(8) Uani 1 1 d . . . N58 N 1.11981(19) 0.67197(10) 0.11199(16) 0.0264(8) Uani 1 1 d . . . N6 N 0.8766(2) 1.08509(10) 0.38003(17) 0.0329(9) Uani 1 1 d . . . N36 N 0.80594(19) 0.66080(9) 0.29928(15) 0.0248(7) Uani 1 1 d . . . N18 N 0.67325(19) 0.87035(9) 0.22961(15) 0.0244(7) Uani 1 1 d . . . N12 N 0.8089(2) 0.92325(9) 0.40083(16) 0.0266(8) Uani 1 1 d . . . N47 N 1.09283(18) 0.85552(9) 0.33079(15) 0.0223(7) Uani 1 1 d . . . N16 N 0.82000(18) 0.76227(9) 0.21324(14) 0.0225(7) Uani 1 1 d . . . N23 N 0.51204(19) 0.84372(10) 0.11633(16) 0.0267(8) Uani 1 1 d . . . N2 N 1.1126(2) 1.10229(10) 0.46090(16) 0.0315(8) Uani 1 1 d . . . N41 N 1.12261(18) 0.84226(10) 0.13005(15) 0.0244(7) Uani 1 1 d . . . N31 N 0.48370(19) 0.66589(10) 0.26845(16) 0.0273(8) Uani 1 1 d . . . N44 N 1.03824(18) 0.86679(9) 0.22387(15) 0.0242(7) Uani 1 1 d . . . N50 N 1.28400(18) 0.71236(9) 0.46221(16) 0.0262(8) Uani 1 1 d . . . N57 N 1.16205(18) 0.64251(10) 0.19684(15) 0.0260(8) Uani 1 1 d . . . N37 N 1.09038(18) 0.72952(9) 0.06505(16) 0.0254(7) Uani 1 1 d . . . N46 N 1.24897(18) 0.82328(9) 0.40980(15) 0.0231(7) Uani 1 1 d . . . N60 N 1.00410(18) 0.67633(10) 0.12669(15) 0.0248(7) Uani 1 1 d . . . N33 N 0.73915(19) 0.66677(10) 0.40543(15) 0.0264(8) Uani 1 1 d . . . N48 N 1.12832(18) 0.82545(9) 0.41603(15) 0.0245(7) Uani 1 1 d . . . N45 N 1.21711(18) 0.85948(10) 0.33197(15) 0.0244(7) Uani 1 1 d . . . N52 N 1.16002(18) 0.71010(9) 0.45996(15) 0.0231(7) Uani 1 1 d . . . N27 N 0.3817(2) 0.76532(9) 0.17316(15) 0.0272(8) Uani 1 1 d . . . N51 N 1.15726(18) 0.76791(9) 0.46287(15) 0.0233(7) Uani 1 1 d . . . O60 O 0.0797(3) 0.00574(15) 0.3358(3) 0.0836(15) Uiso 1 1 d . . . N19 N 0.74061(18) 0.81044(9) 0.16655(15) 0.0236(7) Uani 1 1 d . . . N56 N 1.09038(18) 0.63244(10) 0.31431(16) 0.0269(8) Uani 1 1 d . . . N29 N 0.51267(18) 0.69617(9) 0.36379(15) 0.0246(7) Uani 1 1 d . . . N54 N 1.20933(19) 0.63830(10) 0.30516(15) 0.0269(8) Uani 1 1 d . . . N32 N 0.59176(19) 0.64071(9) 0.30348(16) 0.0269(8) Uani 1 1 d . . . N3 N 0.9727(2) 1.12020(10) 0.50886(16) 0.0299(8) Uani 1 1 d . . . N5 N 0.9834(2) 1.11013(10) 0.41121(16) 0.0332(9) Uani 1 1 d . . . N55 N 1.13273(19) 0.65499(10) 0.40553(15) 0.0263(8) Uani 1 1 d . . . N40 N 0.96723(19) 0.78790(9) 0.07167(16) 0.0262(8) Uani 1 1 d . . . N49 N 1.28288(18) 0.77012(9) 0.46817(15) 0.0238(7) Uani 1 1 d . . . N43 N 1.00199(18) 0.83831(9) 0.13731(15) 0.0227(7) Uani 1 1 d . . . N9 N 0.7928(2) 1.03674(10) 0.36164(17) 0.0343(9) Uani 1 1 d . . . N59 N 1.04427(19) 0.64271(10) 0.20765(16) 0.0288(8) Uani 1 1 d . . . O35 O 0.5851(2) 0.94939(11) 0.09610(18) 0.0515(9) Uiso 1 1 d . . . O34 O 0.7003(2) 0.96548(11) 0.19507(19) 0.0545(10) Uiso 1 1 d . . . N14 N 0.85277(19) 0.79194(9) 0.30911(15) 0.0245(7) Uani 1 1 d . . . N4 N 0.8632(2) 1.09719(10) 0.47635(17) 0.0320(8) Uani 1 1 d . . . C18 C 0.7416(3) 0.95964(12) 0.4921(2) 0.0357(11) Uani 1 1 d . . . H18A H 0.7410 0.9649 0.5327 0.043 Uiso 1 1 calc R . . H18B H 0.6931 0.9507 0.4676 0.043 Uiso 1 1 calc R . . N35 N 0.71729(19) 0.63183(10) 0.31489(15) 0.0260(8) Uani 1 1 d . . . N26 N 0.4306(2) 0.74317(10) 0.31589(16) 0.0287(8) Uani 1 1 d . . . O52 O 1.0605(3) 0.62969(14) -0.0795(2) 0.0782(14) Uiso 1 1 d . . . N8 N 0.7551(2) 0.99148(10) 0.46557(18) 0.0359(9) Uani 1 1 d . . . N1 N 1.1028(2) 1.11467(10) 0.55883(16) 0.0286(8) Uani 1 1 d . . . N42 N 1.16213(18) 0.86259(9) 0.22355(15) 0.0243(7) Uani 1 1 d . . . N53 N 1.25147(19) 0.66193(10) 0.39620(15) 0.0253(7) Uani 1 1 d . . . C14 C 0.7844(3) 1.02049(12) 0.4982(2) 0.0345(10) Uani 1 1 d . . . C63 C 1.0867(2) 0.63157(12) 0.17237(18) 0.0248(9) Uani 1 1 d . . . H63 H 1.0817 0.6058 0.1637 0.030 Uiso 1 1 calc R . . C6 C 0.9477(2) 1.12809(11) 0.4454(2) 0.0294(9) Uani 1 1 d . . . H6 H 0.9456 1.1539 0.4379 0.035 Uiso 1 1 calc R . . N7 N 0.7833(2) 1.04706(10) 0.45955(17) 0.0325(8) Uani 1 1 d . . . C7 C 0.8708(2) 1.11133(12) 0.4223(2) 0.0306(10) Uani 1 1 d . . . H7 H 0.8325 1.1291 0.4026 0.037 Uiso 1 1 calc R . . C58 C 1.1344(2) 0.75806(11) 0.08342(17) 0.0244(9) Uani 1 1 d . . . C66 C 1.2137(2) 0.62602(12) 0.24872(17) 0.0258(9) Uani 1 1 d . . . H66A H 1.2631 0.6305 0.2486 0.031 Uiso 1 1 calc R . . H66B H 1.2056 0.6003 0.2458 0.031 Uiso 1 1 calc R . . C86 C 1.0900(2) 0.87771(10) 0.19731(17) 0.0200(8) Uani 1 1 d . . . H86 H 1.0920 0.9038 0.1946 0.024 Uiso 1 1 calc R . . C84 C 1.2168(2) 0.87601(11) 0.27735(18) 0.0242(9) Uani 1 1 d . . . H84A H 1.2650 0.8728 0.2738 0.029 Uiso 1 1 calc R . . H84B H 1.2090 0.9015 0.2801 0.029 Uiso 1 1 calc R . . C83 C 1.0421(2) 0.87619(11) 0.28386(18) 0.0241(9) Uani 1 1 d . . . H83A H 1.0559 0.9012 0.2908 0.029 Uiso 1 1 calc R . . H83B H 0.9933 0.8736 0.2865 0.029 Uiso 1 1 calc R . . C43 C 0.4438(2) 0.77806(12) 0.3218(2) 0.0270(9) Uani 1 1 d . . . C11 C 0.8029(3) 1.00388(12) 0.3451(2) 0.0343(10) Uani 1 1 d . . . C87 C 1.0606(2) 0.86053(11) 0.13401(18) 0.0220(8) Uani 1 1 d . . . H87 H 1.0425 0.8786 0.1017 0.026 Uiso 1 1 calc R . . C46 C 0.4068(2) 0.73213(12) 0.17070(18) 0.0264(9) Uani 1 1 d . . . C30 C 0.7936(2) 0.78581(11) 0.16237(18) 0.0231(8) Uani 1 1 d . . . H30A H 0.8352 0.7989 0.1586 0.028 Uiso 1 1 calc R . . H30B H 0.7722 0.7717 0.1254 0.028 Uiso 1 1 calc R . . C27 C 0.8768(2) 0.77110(11) 0.26881(18) 0.0234(8) Uani 1 1 d . . . H27 H 0.9195 0.7819 0.2619 0.028 Uiso 1 1 calc R . . C49 C 0.5798(2) 0.69635(12) 0.40648(18) 0.0243(9) Uani 1 1 d . . . C67 C 1.0721(2) 0.65089(11) 0.35590(19) 0.0257(9) Uani 1 1 d . . . C69 C 1.1956(2) 0.63851(11) 0.39977(17) 0.0235(8) Uani 1 1 d . . . H69 H 1.2157 0.6200 0.4311 0.028 Uiso 1 1 calc R . . C59 C 0.9492(2) 0.69478(11) 0.07919(18) 0.0246(9) Uani 1 1 d . . . H59A H 0.9390 0.6815 0.0413 0.030 Uiso 1 1 calc R . . H59B H 0.9041 0.6954 0.0886 0.030 Uiso 1 1 calc R . . N11 N 0.7941(2) 0.93278(10) 0.49689(17) 0.0318(8) Uani 1 1 d . . . C45 C 0.3765(2) 0.73429(12) 0.25773(18) 0.0254(9) Uani 1 1 d . . . H45 H 0.3324 0.7232 0.2617 0.031 Uiso 1 1 calc R . . C19 C 0.7849(2) 0.69524(12) 0.42034(18) 0.0255(9) Uani 1 1 d . . . C50 C 0.4973(2) 0.66292(12) 0.33210(19) 0.0270(9) Uani 1 1 d . . . H50 H 0.4579 0.6497 0.3404 0.032 Uiso 1 1 calc R . . C90 C 1.1237(2) 0.82218(11) 0.07933(18) 0.0253(9) Uani 1 1 d . . . H90A H 1.1744 0.8200 0.0811 0.030 Uiso 1 1 calc R . . H90B H 1.0966 0.8352 0.0423 0.030 Uiso 1 1 calc R . . C77 C 1.1251(2) 0.80229(11) 0.46317(18) 0.0247(9) Uani 1 1 d . . . H77A H 1.0738 0.7991 0.4592 0.030 Uiso 1 1 calc R . . H77B H 1.1504 0.8136 0.5024 0.030 Uiso 1 1 calc R . . C24 C 0.8505(2) 0.67364(11) 0.26702(19) 0.0237(8) Uani 1 1 d . . . H24A H 0.8347 0.6626 0.2268 0.028 Uiso 1 1 calc R . . H24B H 0.9013 0.6666 0.2887 0.028 Uiso 1 1 calc R . . C33 C 0.6893(2) 0.86487(11) 0.17480(17) 0.0229(8) Uani 1 1 d . . . H33 H 0.6957 0.8876 0.1562 0.028 Uiso 1 1 calc R . . C80 C 1.1922(2) 0.84427(11) 0.41836(18) 0.0227(8) Uani 1 1 d . . . H80 H 1.2111 0.8588 0.4556 0.027 Uiso 1 1 calc R . . C41 C 0.4065(2) 0.83177(11) 0.26211(19) 0.0257(9) Uani 1 1 d . . . H41A H 0.3565 0.8398 0.2396 0.031 Uiso 1 1 calc R . . H41B H 0.4222 0.8431 0.3021 0.031 Uiso 1 1 calc R . . C61 C 0.9931(2) 0.66709(12) 0.17887(19) 0.0278(9) Uani 1 1 d . . . C70 C 1.2614(2) 0.66011(12) 0.34179(18) 0.0249(9) Uani 1 1 d . . . C54 C 0.6466(2) 0.61638(11) 0.3002(2) 0.0262(9) Uani 1 1 d . . . H54A H 0.6496 0.5966 0.3280 0.031 Uiso 1 1 calc R . . H54B H 0.6316 0.6067 0.2590 0.031 Uiso 1 1 calc R . . C60 C 1.1176(2) 0.69461(11) 0.06272(18) 0.0248(9) Uani 1 1 d . . . H60A H 1.0869 0.6834 0.0248 0.030 Uiso 1 1 calc R . . H60B H 1.1672 0.6965 0.0615 0.030 Uiso 1 1 calc R . . C1 C 1.1458(2) 1.11693(11) 0.5204(2) 0.0292(9) Uani 1 1 d . . . H1 H 1.1633 1.1414 0.5188 0.035 Uiso 1 1 calc R . . C76 C 1.3133(2) 0.74219(12) 0.44884(18) 0.0259(9) Uani 1 1 d . . . C28 C 0.8059(2) 0.72719(11) 0.20847(17) 0.0219(8) Uani 1 1 d . . . C25 C 0.8587(2) 0.77440(12) 0.36031(17) 0.0249(9) Uani 1 1 d . . . C74 C 1.2338(2) 0.71893(11) 0.49315(17) 0.0223(8) Uani 1 1 d . . . H74 H 1.2507 0.7081 0.5341 0.027 Uiso 1 1 calc R . . C10 C 0.7973(3) 1.08324(12) 0.4797(2) 0.0339(10) Uani 1 1 d . . . H10A H 0.7564 1.0980 0.4550 0.041 Uiso 1 1 calc R . . H10B H 0.7991 1.0847 0.5218 0.041 Uiso 1 1 calc R . . C9 C 0.8147(3) 1.06769(12) 0.3377(2) 0.0372(11) Uani 1 1 d . . . H9A H 0.7735 1.0843 0.3246 0.045 Uiso 1 1 calc R . . H9B H 0.8263 1.0611 0.3018 0.045 Uiso 1 1 calc R . . C56 C 1.0172(2) 0.78005(11) 0.04121(17) 0.0226(8) Uani 1 1 d . . . H56 H 1.0016 0.7911 0.0005 0.027 Uiso 1 1 calc R . . C81 C 1.1662(2) 0.86752(11) 0.36155(17) 0.0227(8) Uani 1 1 d . . . H81 H 1.1675 0.8930 0.3721 0.027 Uiso 1 1 calc R . . C44 C 0.3601(2) 0.77038(11) 0.22567(19) 0.0250(9) Uani 1 1 d . . . H44 H 0.3077 0.7768 0.2139 0.030 Uiso 1 1 calc R . . C65 C 1.0390(2) 0.62247(12) 0.25713(18) 0.0272(9) Uani 1 1 d . . . H65A H 0.9895 0.6251 0.2583 0.033 Uiso 1 1 calc R . . H65B H 1.0462 0.5974 0.2500 0.033 Uiso 1 1 calc R . . C89 C 0.9495(2) 0.82293(11) 0.08463(18) 0.0232(8) Uani 1 1 d . . . H89A H 0.9019 0.8224 0.0900 0.028 Uiso 1 1 calc R . . H89B H 0.9447 0.8381 0.0496 0.028 Uiso 1 1 calc R . . C55 C 0.9398(2) 0.75829(12) 0.08826(18) 0.0253(9) Uani 1 1 d . . . C64 C 1.1807(2) 0.66429(11) 0.15914(18) 0.0248(9) Uani 1 1 d . . . C78 C 1.3013(2) 0.80555(11) 0.46020(18) 0.0243(9) Uani 1 1 d . . . H78A H 1.3488 0.8057 0.4547 0.029 Uiso 1 1 calc R . . H78B H 1.3067 0.8189 0.4973 0.029 Uiso 1 1 calc R . . C3 C 1.0557(3) 1.11936(13) 0.4127(2) 0.0354(11) Uani 1 1 d . . . H3A H 1.0604 1.1128 0.3739 0.043 Uiso 1 1 calc R . . H3B H 1.0620 1.1451 0.4173 0.043 Uiso 1 1 calc R . . C32 C 0.7604(2) 0.84357(11) 0.19758(17) 0.0217(8) Uani 1 1 d . . . H32 H 0.8002 0.8554 0.1878 0.026 Uiso 1 1 calc R . . C57 C 1.0153(2) 0.73955(11) 0.03707(17) 0.0235(8) Uani 1 1 d . . . H57 H 0.9950 0.7314 -0.0056 0.028 Uiso 1 1 calc R . . C8 C 0.9236(2) 1.10215(11) 0.5261(2) 0.0285(9) Uani 1 1 d . . . C82 C 1.2664(2) 0.83494(11) 0.36174(18) 0.0244(9) Uani 1 1 d . . . C62 C 1.0564(2) 0.65394(11) 0.11442(18) 0.0233(8) Uani 1 1 d . . . H62 H 1.0335 0.6390 0.0781 0.028 Uiso 1 1 calc R . . C79 C 1.0706(2) 0.83236(11) 0.36503(17) 0.0221(8) Uani 1 1 d . . . C88 C 1.1805(2) 0.84339(11) 0.18221(18) 0.0238(9) Uani 1 1 d . . . C39 C 0.4289(2) 0.84765(11) 0.16606(18) 0.0248(9) Uani 1 1 d . . . H39 H 0.3834 0.8619 0.1510 0.030 Uiso 1 1 calc R . . C85 C 0.9879(2) 0.84431(11) 0.18899(18) 0.0231(8) Uani 1 1 d . . . C42 C 0.3664(2) 0.78992(12) 0.12449(18) 0.0268(9) Uani 1 1 d . . . H42A H 0.3205 0.8022 0.1200 0.032 Uiso 1 1 calc R . . H42B H 0.3591 0.7768 0.0869 0.032 Uiso 1 1 calc R . . C20 C 0.7651(2) 0.63999(11) 0.37466(19) 0.0271(9) Uani 1 1 d . . . H20 H 0.7802 0.6183 0.3997 0.033 Uiso 1 1 calc R . . C75 C 1.2324(2) 0.75965(11) 0.49631(18) 0.0231(8) Uani 1 1 d . . . H75 H 1.2474 0.7682 0.5387 0.028 Uiso 1 1 calc R . . C31 C 0.7255(2) 0.85759(10) 0.27910(18) 0.0222(8) Uani 1 1 d . . . O36 O 0.8349(4) 0.92410(18) 0.2346(3) 0.0415(16) Uiso 0.50 1 d P . . C21 C 0.8300(2) 0.65767(11) 0.36417(18) 0.0243(9) Uani 1 1 d . . . H21 H 0.8749 0.6431 0.3803 0.029 Uiso 1 1 calc R . . C22 C 0.7411(2) 0.64474(11) 0.27138(19) 0.0246(9) Uani 1 1 d . . . C73 C 1.1148(2) 0.73869(11) 0.44557(17) 0.0240(9) Uani 1 1 d . . . C34 C 0.6721(2) 0.81111(11) 0.12535(18) 0.0233(9) Uani 1 1 d . . . C37 C 0.5212(2) 0.85568(11) 0.25876(18) 0.0258(9) Uani 1 1 d . . . C72 C 1.3042(2) 0.67810(11) 0.44834(18) 0.0239(9) Uani 1 1 d . . . H72A H 1.3118 0.6626 0.4835 0.029 Uiso 1 1 calc R . . H72B H 1.3509 0.6799 0.4416 0.029 Uiso 1 1 calc R . . C47 C 0.4552(2) 0.71914(12) 0.36614(19) 0.0271(9) Uani 1 1 d . . . H47A H 0.4726 0.7328 0.4039 0.033 Uiso 1 1 calc R . . H47B H 0.4137 0.7047 0.3668 0.033 Uiso 1 1 calc R . . C52 C 0.5390(2) 0.65284(11) 0.25287(18) 0.0254(9) Uani 1 1 d . . . C29 C 0.8452(2) 0.82963(11) 0.30377(19) 0.0257(9) Uani 1 1 d . . . H29A H 0.8515 0.8395 0.3438 0.031 Uiso 1 1 calc R . . H29B H 0.8845 0.8391 0.2912 0.031 Uiso 1 1 calc R . . C40 C 0.4700(2) 0.81443(11) 0.10161(18) 0.0257(9) Uani 1 1 d . . . C35 C 0.6119(2) 0.88983(11) 0.2322(2) 0.0268(9) Uani 1 1 d . . . H35A H 0.6035 0.9102 0.2047 0.032 Uiso 1 1 calc R . . H35B H 0.6231 0.8990 0.2734 0.032 Uiso 1 1 calc R . . C68 C 1.1655(2) 0.62236(11) 0.33560(18) 0.0241(9) Uani 1 1 d . . . H68 H 1.1708 0.5963 0.3370 0.029 Uiso 1 1 calc R . . C23 C 0.8949(2) 0.71522(11) 0.40431(18) 0.0260(9) Uani 1 1 d . . . H23A H 0.9395 0.7022 0.4070 0.031 Uiso 1 1 calc R . . H23B H 0.9043 0.7276 0.4429 0.031 Uiso 1 1 calc R . . C36 C 0.5684(2) 0.85120(12) 0.09185(18) 0.0249(9) Uani 1 1 d . . . H36A H 0.5575 0.8384 0.0535 0.030 Uiso 1 1 calc R . . H36B H 0.5678 0.8766 0.0830 0.030 Uiso 1 1 calc R . . C15 C 0.7589(3) 0.94446(11) 0.3541(2) 0.0322(10) Uani 1 1 d . . . H15A H 0.7679 0.9405 0.3161 0.039 Uiso 1 1 calc R . . H15B H 0.7088 0.9368 0.3479 0.039 Uiso 1 1 calc R . . C5 C 0.9418(3) 1.08602(12) 0.3731(2) 0.0363(11) Uani 1 1 d . . . C38 C 0.4931(2) 0.86679(11) 0.15598(18) 0.0232(8) Uani 1 1 d . . . H38 H 0.4787 0.8905 0.1378 0.028 Uiso 1 1 calc R . . C53 C 0.6900(2) 0.65943(13) 0.43704(19) 0.0283(9) Uani 1 1 d . . . H53A H 0.6952 0.6345 0.4495 0.034 Uiso 1 1 calc R . . H53B H 0.7040 0.6739 0.4739 0.034 Uiso 1 1 calc R . . C13 C 0.7270(2) 0.99852(12) 0.4014(2) 0.0314(10) Uani 1 1 d . . . H13 H 0.6736 0.9942 0.3838 0.038 Uiso 1 1 calc R . . C26 C 0.8960(2) 0.73533(11) 0.30197(18) 0.0245(9) Uani 1 1 d . . . H26 H 0.9479 0.7289 0.3109 0.029 Uiso 1 1 calc R . . C16 C 0.8684(2) 0.90793(11) 0.39474(18) 0.0265(9) Uani 1 1 d . . . C12 C 0.7454(2) 1.03756(12) 0.3975(2) 0.0317(10) Uani 1 1 d . . . H12 H 0.7012 1.0522 0.3785 0.038 Uiso 1 1 calc R . . C48 C 0.4144(2) 0.67657(12) 0.2250(2) 0.0302(10) Uani 1 1 d . . . H48C H 0.4097 0.6669 0.1852 0.036 Uiso 1 1 calc R . . H48D H 0.3750 0.6665 0.2368 0.036 Uiso 1 1 calc R . . C71 C 1.1318(2) 0.67475(11) 0.45719(18) 0.0252(9) Uani 1 1 d . . . H71A H 1.1607 0.6620 0.4941 0.030 Uiso 1 1 calc R . . H71B H 1.0813 0.6760 0.4565 0.030 Uiso 1 1 calc R . . C51 C 0.5704(2) 0.64329(11) 0.35608(19) 0.0261(9) Uani 1 1 d . . . H51 H 0.5651 0.6196 0.3723 0.031 Uiso 1 1 calc R . . C4 C 1.0380(2) 1.13478(12) 0.5515(2) 0.0311(10) Uani 1 1 d . . . H4A H 1.0319 1.1367 0.5910 0.037 Uiso 1 1 calc R . . H4B H 1.0447 1.1588 0.5385 0.037 Uiso 1 1 calc R . . C2 C 1.1502(3) 1.07479(12) 0.4517(2) 0.0333(10) Uani 1 1 d . . . C17 C 0.7907(2) 0.90841(11) 0.4499(2) 0.0278(9) Uani 1 1 d . . . H17 H 0.7432 0.8958 0.4351 0.033 Uiso 1 1 calc R . . O57 O 0.4310(4) 0.0561(2) 0.6482(3) 0.0446(17) Uiso 0.50 1 d P . . O55 O 0.6898(4) 0.0538(2) 0.6102(4) 0.0508(19) Uiso 0.50 1 d P . . O39 O 1.2414(4) 0.8858(2) 0.0765(3) 0.0473(18) Uiso 0.50 1 d P . . O61 O 0.0109(5) 0.0307(2) 0.6387(4) 0.058(2) Uiso 0.50 1 d P . . O58 O 0.1265(5) 0.0894(2) 0.2510(4) 0.058(2) Uiso 0.50 1 d P . . O54 O 0.8372(4) 0.0379(2) 0.6843(3) 0.0465(17) Uiso 0.50 1 d P . . O59 O 0.0042(4) 0.07291(19) 0.2447(3) 0.0418(16) Uiso 0.50 1 d P . . O41 O 1.2980(4) 0.9146(2) 0.1857(4) 0.0533(19) Uiso 0.50 1 d P . . O56 O 0.4444(5) 0.0441(2) 0.6855(4) 0.058(2) Uiso 0.50 1 d P . . O44 O 1.3594(6) 0.5886(3) 0.3582(5) 0.073(3) Uiso 0.50 1 d P . . O33 O 0.7577(5) 1.0386(3) 0.1809(4) 0.070(2) Uiso 0.50 1 d P . . O46 O 1.1692(4) 0.57748(18) 0.1022(3) 0.0370(16) Uiso 0.50 1 d P . . O37 O 0.9163(5) 0.9108(3) 0.1015(4) 0.149(3) Uiso 1 1 d . . . O62 O 0.0590(6) 0.0551(3) 0.7986(5) 0.074(3) Uiso 0.50 1 d P . . O45 O 1.2747(6) 0.5490(3) 0.1851(5) 0.077(3) Uiso 0.50 1 d P . . O63 O 0.8323(6) 0.0497(3) 0.0877(5) 0.086(3) Uiso 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 Cl1 0.0502(8) 0.0687(9) 0.0378(7) 0.0054(6) 0.0164(6) 0.0023(7) Cl3 0.0550(10) 0.0824(13) 0.0952(14) 0.0105(11) 0.0138(10) 0.0228(9) Cl2 0.0611(9) 0.0701(10) 0.0334(6) -0.0104(6) 0.0155(6) 0.0007(7) O2 0.061(2) 0.046(2) 0.0342(18) -0.0069(16) 0.0223(18) -0.0102(18) O1 0.064(2) 0.046(2) 0.0299(17) -0.0076(15) 0.0212(17) -0.0037(18) O18 0.0275(16) 0.0416(18) 0.0203(14) -0.0022(13) 0.0090(13) -0.0001(13) O25 0.0249(16) 0.0409(18) 0.0370(17) -0.0040(14) 0.0171(14) -0.0008(13) O6 0.045(2) 0.0406(19) 0.0249(15) 0.0024(14) 0.0144(15) 0.0008(15) O4 0.078(3) 0.041(2) 0.048(2) -0.0119(17) 0.036(2) -0.0122(19) O14 0.0244(16) 0.063(2) 0.0246(16) -0.0053(15) 0.0064(14) -0.0118(15) O24 0.0163(15) 0.059(2) 0.0329(17) -0.0070(15) 0.0054(13) 0.0016(14) O5 0.076(3) 0.039(2) 0.0340(19) -0.0083(15) 0.0221(19) -0.0090(19) O22 0.0337(18) 0.060(2) 0.0324(17) 0.0067(16) 0.0191(15) 0.0109(16) O11 0.0203(14) 0.0349(16) 0.0215(14) -0.0062(13) 0.0048(12) -0.0014(12) O10 0.0309(17) 0.0366(17) 0.0218(14) -0.0047(13) 0.0066(13) 0.0014(13) O9 0.0253(15) 0.0301(16) 0.0232(14) -0.0061(12) 0.0028(13) 0.0004(12) O3 0.0396(19) 0.0412(18) 0.0271(16) -0.0048(14) 0.0131(14) -0.0030(15) O20 0.0286(17) 0.0398(18) 0.0448(19) -0.0028(15) 0.0243(16) 0.0019(14) O21 0.0194(15) 0.0496(19) 0.0272(15) 0.0016(14) 0.0094(13) -0.0021(13) O23 0.0320(18) 0.052(2) 0.0257(16) -0.0022(14) 0.0091(14) -0.0138(15) O8 0.0405(19) 0.0401(19) 0.0401(18) -0.0164(16) 0.0184(16) -0.0021(15) O28 0.0168(14) 0.0346(16) 0.0254(14) -0.0015(12) 0.0059(12) -0.0009(12) O27 0.0230(16) 0.0476(19) 0.0239(15) 0.0008(13) 0.0098(13) 0.0060(14) O19 0.0167(15) 0.0401(18) 0.0327(16) -0.0044(14) 0.0035(13) 0.0041(13) O12 0.0273(16) 0.0329(16) 0.0239(15) -0.0050(12) 0.0076(13) -0.0032(13) O7 0.0297(16) 0.0348(17) 0.0199(15) -0.0054(12) 0.0031(13) -0.0021(13) O30 0.0220(15) 0.0461(19) 0.0224(14) -0.0017(13) 0.0092(13) -0.0061(13) O17 0.0329(17) 0.0382(18) 0.0245(16) -0.0055(13) 0.0075(14) 0.0018(14) O16 0.0242(15) 0.0403(18) 0.0244(15) -0.0095(13) 0.0048(13) 0.0012(13) O13 0.0287(16) 0.0364(17) 0.0291(16) -0.0105(14) 0.0075(13) 0.0005(13) O29 0.0194(15) 0.0436(19) 0.0313(16) -0.0093(14) 0.0014(13) 0.0075(13) O26 0.0172(15) 0.0386(18) 0.0404(18) -0.0022(14) 0.0041(14) -0.0003(13) O15 0.045(2) 0.0400(18) 0.0254(16) -0.0016(14) 0.0109(15) 0.0067(15) N28 0.0230(18) 0.0295(19) 0.0262(18) -0.0018(15) 0.0051(15) 0.0019(15) N10 0.042(2) 0.0253(19) 0.0308(19) -0.0013(16) 0.0131(18) -0.0024(16) N25 0.0198(17) 0.0324(19) 0.0220(17) -0.0034(15) 0.0065(14) 0.0022(14) N20 0.0196(17) 0.0307(19) 0.0241(17) -0.0031(15) 0.0046(15) -0.0005(14) N17 0.0176(17) 0.0311(19) 0.0235(17) -0.0016(15) 0.0037(14) 0.0009(14) N30 0.0188(17) 0.037(2) 0.0221(17) 0.0019(15) 0.0076(14) 0.0021(15) N24 0.0258(19) 0.0315(19) 0.0261(18) -0.0043(15) 0.0086(16) -0.0037(15) N22 0.0145(16) 0.037(2) 0.0211(17) -0.0045(15) 0.0045(14) -0.0020(14) N38 0.0137(16) 0.0339(19) 0.0199(16) -0.0030(14) 0.0044(13) 0.0005(14) N34 0.0204(17) 0.0311(19) 0.0211(16) -0.0022(14) 0.0081(14) 0.0012(14) N15 0.0204(17) 0.0292(19) 0.0233(17) -0.0016(15) 0.0048(15) -0.0013(14) N13 0.0178(17) 0.0326(19) 0.0194(16) 0.0004(14) 0.0022(14) 0.0031(14) N39 0.0230(18) 0.034(2) 0.0257(17) 0.0010(15) 0.0118(15) 0.0040(15) N21 0.0210(18) 0.035(2) 0.0250(18) -0.0028(15) 0.0033(15) -0.0053(15) N58 0.0192(17) 0.038(2) 0.0246(17) 0.0047(15) 0.0108(15) 0.0029(15) N6 0.034(2) 0.030(2) 0.0298(19) -0.0024(16) 0.0045(17) -0.0061(16) N36 0.0225(18) 0.0323(19) 0.0172(16) -0.0007(14) 0.0039(14) -0.0010(15) N18 0.0217(18) 0.0282(18) 0.0225(17) -0.0011(14) 0.0066(15) 0.0021(14) N12 0.0285(19) 0.0245(18) 0.0257(18) 0.0009(15) 0.0081(16) 0.0008(15) N47 0.0158(16) 0.0306(18) 0.0198(16) -0.0022(14) 0.0052(14) -0.0015(14) N16 0.0196(17) 0.0275(18) 0.0177(16) -0.0025(14) 0.0029(14) 0.0023(14) N23 0.0194(17) 0.034(2) 0.0281(18) -0.0040(15) 0.0101(15) 0.0002(15) N2 0.042(2) 0.0288(19) 0.0236(18) 0.0011(15) 0.0114(17) 0.0009(17) N41 0.0142(16) 0.035(2) 0.0234(17) -0.0059(15) 0.0059(14) 0.0014(14) N31 0.0214(18) 0.0318(19) 0.0242(18) 0.0002(15) 0.0024(15) 0.0019(15) N44 0.0190(17) 0.0337(19) 0.0190(16) -0.0015(14) 0.0054(14) -0.0038(14) N50 0.0178(17) 0.0318(19) 0.0292(18) -0.0066(15) 0.0085(15) -0.0023(14) N57 0.0175(17) 0.042(2) 0.0149(16) 0.0020(15) 0.0007(14) -0.0034(15) N37 0.0192(17) 0.0301(19) 0.0263(17) -0.0021(15) 0.0073(15) 0.0020(14) N46 0.0164(17) 0.0308(19) 0.0209(16) -0.0020(14) 0.0049(14) 0.0005(14) N60 0.0194(17) 0.036(2) 0.0187(16) 0.0006(14) 0.0057(14) 0.0017(15) N33 0.0234(18) 0.0317(19) 0.0228(17) -0.0003(15) 0.0066(15) 0.0018(15) N48 0.0176(17) 0.0344(19) 0.0215(17) 0.0018(15) 0.0068(14) -0.0028(14) N45 0.0170(17) 0.0350(19) 0.0209(16) 0.0006(15) 0.0063(14) 0.0004(14) N52 0.0194(17) 0.0305(19) 0.0188(16) -0.0009(14) 0.0059(14) -0.0013(14) N27 0.0286(19) 0.0290(19) 0.0213(17) -0.0010(14) 0.0054(15) 0.0001(15) N51 0.0144(16) 0.0285(18) 0.0248(17) -0.0021(14) 0.0041(14) 0.0005(14) N19 0.0190(17) 0.0307(19) 0.0214(17) -0.0007(14) 0.0075(14) -0.0008(14) N56 0.0158(17) 0.041(2) 0.0235(17) -0.0048(16) 0.0057(14) -0.0025(15) N29 0.0198(17) 0.0318(19) 0.0229(17) 0.0016(14) 0.0085(15) 0.0045(14) N54 0.0216(18) 0.043(2) 0.0178(16) -0.0052(15) 0.0088(15) -0.0044(16) N32 0.0249(19) 0.0302(19) 0.0240(17) -0.0025(15) 0.0067(15) 0.0037(15) N3 0.028(2) 0.035(2) 0.0246(18) -0.0061(15) 0.0073(16) -0.0010(16) N5 0.040(2) 0.037(2) 0.0233(18) 0.0006(16) 0.0121(17) -0.0085(17) N55 0.0213(18) 0.035(2) 0.0225(17) -0.0038(15) 0.0075(15) 0.0022(15) N40 0.0231(18) 0.0325(19) 0.0284(18) -0.0023(15) 0.0157(15) -0.0002(15) N49 0.0172(17) 0.0321(19) 0.0233(17) -0.0010(15) 0.0084(14) 0.0021(14) N43 0.0157(16) 0.0330(19) 0.0181(16) -0.0007(14) 0.0044(14) -0.0005(14) N9 0.043(2) 0.0263(19) 0.033(2) -0.0029(16) 0.0127(18) -0.0082(17) N59 0.0202(18) 0.044(2) 0.0230(17) 0.0044(16) 0.0079(15) 0.0023(16) N14 0.0229(18) 0.0268(18) 0.0217(17) -0.0033(14) 0.0049(14) 0.0000(14) N4 0.030(2) 0.032(2) 0.0304(19) -0.0003(16) 0.0064(17) -0.0041(16) C18 0.042(3) 0.032(2) 0.041(3) 0.000(2) 0.025(2) 0.003(2) N35 0.0230(18) 0.0322(19) 0.0233(17) -0.0029(15) 0.0085(15) -0.0014(15) N26 0.0266(19) 0.033(2) 0.0219(17) -0.0025(15) 0.0032(15) 0.0031(15) N8 0.043(2) 0.029(2) 0.037(2) -0.0035(17) 0.0162(19) -0.0063(17) N1 0.029(2) 0.032(2) 0.0262(18) 0.0015(15) 0.0118(16) 0.0023(16) N42 0.0189(17) 0.0333(19) 0.0190(16) -0.0021(14) 0.0044(14) -0.0005(14) N53 0.0214(18) 0.036(2) 0.0179(16) -0.0024(14) 0.0058(14) -0.0010(15) C14 0.039(3) 0.032(2) 0.037(3) -0.004(2) 0.019(2) 0.003(2) C63 0.020(2) 0.032(2) 0.0200(19) -0.0024(17) 0.0040(17) -0.0024(17) C6 0.031(2) 0.024(2) 0.030(2) 0.0056(18) 0.0060(19) 0.0020(18) N7 0.036(2) 0.0249(19) 0.034(2) -0.0036(16) 0.0096(18) -0.0018(16) C7 0.029(2) 0.026(2) 0.031(2) 0.0007(18) 0.0042(19) -0.0022(18) C58 0.021(2) 0.035(2) 0.0157(18) -0.0038(17) 0.0048(16) 0.0011(17) C66 0.022(2) 0.037(2) 0.0178(19) -0.0039(17) 0.0069(17) 0.0051(18) C86 0.0176(19) 0.0228(19) 0.0202(19) -0.0001(16) 0.0074(16) -0.0002(15) C84 0.0120(18) 0.033(2) 0.027(2) -0.0020(17) 0.0050(17) -0.0065(16) C83 0.021(2) 0.031(2) 0.0205(19) -0.0031(17) 0.0066(17) 0.0009(17) C43 0.0146(19) 0.037(2) 0.032(2) -0.0043(19) 0.0111(18) 0.0027(17) C11 0.043(3) 0.033(2) 0.026(2) -0.0029(19) 0.012(2) -0.005(2) C87 0.0167(19) 0.028(2) 0.0212(19) -0.0003(16) 0.0061(16) 0.0016(16) C46 0.018(2) 0.036(2) 0.0196(19) -0.0043(18) -0.0016(17) 0.0008(17) C30 0.020(2) 0.031(2) 0.0202(19) 0.0013(17) 0.0094(16) 0.0039(17) C27 0.0160(19) 0.030(2) 0.0229(19) -0.0016(17) 0.0050(17) -0.0008(16) C49 0.019(2) 0.038(2) 0.0190(19) 0.0071(18) 0.0106(17) 0.0009(17) C67 0.020(2) 0.032(2) 0.024(2) 0.0028(17) 0.0072(17) -0.0010(17) C69 0.022(2) 0.029(2) 0.0166(18) 0.0022(16) 0.0034(16) 0.0016(17) C59 0.0144(19) 0.035(2) 0.022(2) 0.0010(17) 0.0037(16) 0.0006(17) N11 0.034(2) 0.0282(19) 0.035(2) -0.0068(16) 0.0153(18) -0.0016(16) C45 0.017(2) 0.034(2) 0.024(2) -0.0015(18) 0.0050(17) 0.0001(17) C19 0.021(2) 0.034(2) 0.0200(19) -0.0001(18) 0.0058(17) 0.0026(17) C50 0.015(2) 0.034(2) 0.030(2) 0.0035(18) 0.0060(18) 0.0008(17) C90 0.023(2) 0.035(2) 0.0200(19) 0.0000(17) 0.0097(17) -0.0023(17) C77 0.020(2) 0.035(2) 0.0223(19) -0.0003(17) 0.0113(17) 0.0042(17) C24 0.023(2) 0.025(2) 0.025(2) -0.0016(17) 0.0105(17) 0.0059(16) C33 0.021(2) 0.029(2) 0.0197(19) 0.0012(16) 0.0082(17) -0.0016(17) C80 0.019(2) 0.026(2) 0.0214(19) -0.0056(16) 0.0058(16) -0.0044(16) C41 0.018(2) 0.031(2) 0.028(2) -0.0041(18) 0.0083(17) -0.0016(17) C61 0.022(2) 0.037(2) 0.025(2) -0.0001(18) 0.0084(18) -0.0001(18) C70 0.018(2) 0.038(2) 0.0170(18) 0.0027(17) 0.0040(16) 0.0010(17) C54 0.020(2) 0.026(2) 0.032(2) -0.0027(18) 0.0087(18) -0.0002(16) C60 0.026(2) 0.029(2) 0.0218(19) 0.0018(17) 0.0110(17) 0.0036(17) C1 0.033(2) 0.023(2) 0.034(2) 0.0002(18) 0.014(2) -0.0048(18) C76 0.019(2) 0.036(2) 0.0186(19) -0.0017(17) 0.0013(17) -0.0011(17) C28 0.020(2) 0.028(2) 0.0199(19) 0.0002(16) 0.0098(17) 0.0020(16) C25 0.0150(19) 0.037(2) 0.0167(18) -0.0034(17) -0.0026(16) -0.0027(17) C74 0.020(2) 0.031(2) 0.0141(17) -0.0008(16) 0.0037(16) 0.0030(16) C10 0.030(2) 0.026(2) 0.045(3) -0.012(2) 0.013(2) -0.0035(18) C9 0.050(3) 0.030(2) 0.025(2) 0.0009(19) 0.004(2) -0.009(2) C56 0.0173(19) 0.035(2) 0.0152(18) -0.0026(16) 0.0055(16) 0.0019(17) C81 0.0167(19) 0.030(2) 0.0209(19) -0.0046(17) 0.0063(16) -0.0028(16) C44 0.018(2) 0.029(2) 0.030(2) -0.0033(18) 0.0097(18) -0.0009(16) C65 0.021(2) 0.040(2) 0.0187(19) 0.0012(18) 0.0051(17) -0.0043(18) C89 0.0137(19) 0.033(2) 0.0199(19) -0.0026(17) 0.0026(16) 0.0028(16) C55 0.0149(19) 0.039(2) 0.0188(19) -0.0047(17) 0.0020(17) 0.0010(17) C64 0.023(2) 0.032(2) 0.0207(19) -0.0050(17) 0.0092(17) 0.0026(17) C78 0.0151(19) 0.036(2) 0.0191(19) -0.0032(17) 0.0022(16) -0.0020(17) C3 0.043(3) 0.039(3) 0.025(2) 0.0059(19) 0.014(2) -0.004(2) C32 0.0172(19) 0.026(2) 0.0206(19) -0.0006(16) 0.0055(16) -0.0030(16) C57 0.021(2) 0.032(2) 0.0169(18) 0.0002(16) 0.0054(16) 0.0013(17) C8 0.030(2) 0.023(2) 0.031(2) -0.0047(18) 0.0092(19) 0.0023(17) C82 0.0157(19) 0.035(2) 0.0210(19) -0.0061(17) 0.0044(17) -0.0054(17) C62 0.0169(19) 0.031(2) 0.0186(19) -0.0039(16) 0.0022(16) -0.0016(16) C79 0.019(2) 0.030(2) 0.0167(18) -0.0048(16) 0.0043(16) 0.0035(16) C88 0.018(2) 0.025(2) 0.024(2) -0.0020(16) 0.0021(17) 0.0001(16) C39 0.022(2) 0.028(2) 0.023(2) 0.0013(17) 0.0055(17) 0.0021(17) C85 0.018(2) 0.027(2) 0.0207(19) 0.0026(16) 0.0023(17) 0.0015(16) C42 0.020(2) 0.033(2) 0.0212(19) -0.0034(17) -0.0006(17) -0.0011(17) C20 0.023(2) 0.029(2) 0.029(2) 0.0032(18) 0.0083(18) 0.0053(17) C75 0.019(2) 0.031(2) 0.0175(18) -0.0011(16) 0.0034(16) 0.0003(16) C31 0.022(2) 0.022(2) 0.022(2) -0.0038(16) 0.0065(17) -0.0053(16) C21 0.024(2) 0.030(2) 0.0182(19) 0.0026(16) 0.0058(17) 0.0052(17) C22 0.021(2) 0.023(2) 0.030(2) -0.0033(17) 0.0097(18) 0.0021(16) C73 0.019(2) 0.034(2) 0.0170(18) -0.0007(16) 0.0043(16) 0.0012(17) C34 0.020(2) 0.032(2) 0.0207(19) 0.0031(17) 0.0107(17) 0.0014(17) C37 0.021(2) 0.032(2) 0.023(2) -0.0044(17) 0.0063(18) 0.0009(17) C72 0.0150(19) 0.034(2) 0.0196(19) -0.0038(17) 0.0025(16) 0.0058(16) C47 0.020(2) 0.037(2) 0.025(2) 0.0041(18) 0.0090(17) 0.0039(18) C52 0.023(2) 0.025(2) 0.023(2) -0.0061(17) 0.0014(17) -0.0029(17) C29 0.019(2) 0.026(2) 0.027(2) -0.0042(17) 0.0014(17) -0.0020(16) C40 0.018(2) 0.031(2) 0.022(2) -0.0002(18) 0.0000(17) 0.0049(17) C35 0.018(2) 0.028(2) 0.034(2) -0.0081(18) 0.0084(18) -0.0019(16) C68 0.020(2) 0.030(2) 0.0194(19) 0.0021(17) 0.0022(17) -0.0009(17) C23 0.026(2) 0.029(2) 0.0195(19) -0.0013(17) 0.0045(17) -0.0018(17) C36 0.019(2) 0.036(2) 0.0188(19) 0.0031(17) 0.0051(17) 0.0038(17) C15 0.038(3) 0.025(2) 0.026(2) -0.0017(18) 0.002(2) 0.0015(19) C5 0.051(3) 0.030(2) 0.025(2) 0.0043(19) 0.010(2) -0.006(2) C38 0.0159(19) 0.026(2) 0.026(2) -0.0010(17) 0.0049(17) -0.0008(16) C53 0.020(2) 0.040(3) 0.023(2) 0.0043(18) 0.0058(17) 0.0035(18) C13 0.027(2) 0.028(2) 0.038(2) -0.0024(19) 0.009(2) 0.0001(18) C26 0.017(2) 0.032(2) 0.0218(19) -0.0034(17) 0.0032(17) 0.0017(16) C16 0.028(2) 0.026(2) 0.021(2) -0.0062(17) 0.0046(18) -0.0058(17) C12 0.026(2) 0.027(2) 0.036(2) -0.0011(19) 0.003(2) 0.0040(18) C48 0.024(2) 0.030(2) 0.031(2) 0.0004(19) 0.0015(19) -0.0001(18) C71 0.022(2) 0.033(2) 0.022(2) -0.0015(17) 0.0101(17) -0.0005(17) C51 0.025(2) 0.030(2) 0.026(2) 0.0062(17) 0.0117(18) 0.0029(17) C4 0.032(2) 0.031(2) 0.029(2) -0.0086(19) 0.008(2) 0.0006(19) C2 0.039(3) 0.034(2) 0.029(2) 0.0017(19) 0.014(2) -0.010(2) C17 0.030(2) 0.024(2) 0.031(2) -0.0038(18) 0.0124(19) -0.0067(17) _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 O2 C5 1.228(6) . ? O1 C2 1.245(6) . ? O18 C49 1.231(5) . ? O25 C76 1.211(5) . ? O6 C16 1.229(5) . ? O4 C11 1.241(6) . ? O14 C37 1.216(5) . ? O24 C67 1.220(5) . ? O5 C14 1.227(6) . ? O22 C61 1.212(5) . ? O11 C34 1.229(5) . ? O10 C25 1.242(5) . ? O9 C28 1.231(5) . ? O3 C8 1.224(5) . ? O20 C55 1.211(5) . ? O21 C64 1.228(5) . ? O23 C70 1.212(5) . ? O8 C19 1.214(5) . ? O28 C79 1.216(5) . ? O27 C82 1.221(5) . ? O19 C58 1.236(5) . ? O12 C31 1.232(5) . ? O7 C22 1.217(5) . ? O30 C85 1.229(5) . ? O17 C52 1.222(5) . ? O16 C43 1.233(5) . ? O13 C40 1.208(5) . ? O29 C88 1.224(5) . ? O26 C73 1.220(5) . ? O15 C46 1.216(5) . ? O48 H48A 0.9900 . ? O48 H48B 0.9900 . ? O47 O46 0.686(7) . ? N28 C46 1.367(6) . ? N28 C48 1.440(6) . ? N28 C45 1.443(5) . ? N10 C11 1.363(6) . ? N10 C13 1.432(6) . ? N10 C15 1.440(6) . ? N25 C43 1.350(6) . ? N25 C44 1.441(5) . ? N25 C41 1.444(6) . ? N20 C34 1.356(6) . ? N20 C36 1.441(5) . ? N20 C33 1.447(5) . ? N17 C31 1.362(5) . ? N17 C29 1.444(5) . ? N17 C32 1.447(5) . ? N30 C49 1.364(6) . ? N30 C51 1.436(6) . ? N30 C53 1.443(5) . ? N24 C40 1.375(6) . ? N24 C39 1.441(6) . ? N24 C42 1.441(6) . ? N22 C37 1.356(5) . ? N22 C41 1.437(5) . ? N22 C39 1.456(5) . ? N38 C58 1.353(5) . ? N38 C90 1.450(5) . ? N38 C56 1.455(5) . ? N34 C19 1.358(5) . ? N34 C23 1.438(5) . ? N34 C21 1.443(5) . ? N15 C28 1.354(5) . ? N15 C26 1.445(5) . ? N15 C24 1.444(5) . ? N13 C25 1.346(6) . ? N13 C26 1.448(5) . ? N13 C23 1.464(5) . ? N39 C55 1.363(6) . ? N39 C59 1.430(6) . ? N39 C57 1.447(5) . ? N21 C37 1.370(6) . ? N21 C38 1.445(5) . ? N21 C35 1.454(5) . ? N58 C64 1.357(6) . ? N58 C60 1.443(5) . ? N58 C62 1.445(5) . ? N6 C5 1.352(7) . ? N6 C9 1.443(6) . ? N6 C7 1.450(6) . ? N36 C22 1.361(5) . ? N36 C24 1.438(5) . ? N36 C21 1.452(5) . ? N18 C31 1.355(5) . ? N18 C35 1.439(5) . ? N18 C33 1.459(5) . ? N12 C16 1.362(6) . ? N12 C15 1.446(6) . ? N12 C17 1.449(5) . ? N47 C79 1.372(5) . ? N47 C83 1.444(5) . ? N47 C81 1.448(5) . ? N16 C28 1.362(5) . ? N16 C27 1.441(5) . ? N16 C30 1.448(5) . ? N23 C40 1.361(6) . ? N23 C38 1.431(5) . ? N23 C36 1.451(5) . ? N2 C2 1.345(6) . ? N2 C1 1.447(6) . ? N2 C3 1.448(6) . ? N41 C88 1.360(5) . ? N41 C90 1.434(5) . ? N41 C87 1.438(5) . ? N31 C52 1.362(6) . ? N31 C50 1.446(6) . ? N31 C48 1.453(6) . ? N44 C85 1.354(5) . ? N44 C86 1.435(5) . ? N44 C83 1.446(5) . ? N50 C76 1.362(6) . ? N50 C72 1.437(5) . ? N50 C74 1.446(5) . ? N57 C64 1.363(6) . ? N57 C66 1.440(5) . ? N57 C63 1.454(5) . ? N37 C58 1.364(6) . ? N37 C60 1.443(5) . ? N37 C57 1.446(5) . ? N46 C82 1.376(5) . ? N46 C78 1.446(5) . ? N46 C80 1.447(5) . ? N60 C61 1.378(5) . ? N60 C62 1.444(5) . ? N60 C59 1.444(5) . ? N33 C19 1.376(6) . ? N33 C53 1.446(6) . ? N33 C20 1.449(6) . ? N48 C79 1.367(5) . ? N48 C80 1.432(5) . ? N48 C77 1.445(5) . ? N45 C82 1.356(6) . ? N45 C84 1.441(5) . ? N45 C81 1.444(5) . ? N52 C73 1.373(5) . ? N52 C74 1.431(5) . ? N52 C71 1.451(5) . ? N27 C46 1.367(6) . ? N27 C42 1.437(6) . ? N27 C44 1.466(5) . ? N51 C73 1.367(5) . ? N51 C75 1.449(5) . ? N51 C77 1.456(5) . ? N19 C34 1.363(5) . ? N19 C30 1.434(5) . ? N19 C32 1.446(5) . ? N56 C67 1.360(6) . ? N56 C65 1.434(5) . ? N56 C68 1.439(5) . ? N29 C49 1.357(5) . ? N29 C47 1.448(5) . ? N29 C50 1.451(6) . ? N54 C70 1.371(6) . ? N54 C68 1.441(5) . ? N54 C66 1.451(5) . ? N32 C52 1.366(6) . ? N32 C54 1.446(5) . ? N32 C51 1.456(5) . ? N3 C8 1.363(6) . ? N3 C4 1.442(6) . ? N3 C6 1.445(6) . ? N5 C5 1.348(6) . ? N5 C6 1.424(6) . ? N5 C3 1.456(6) . ? N55 C67 1.363(6) . ? N55 C69 1.437(5) . ? N55 C71 1.446(5) . ? N40 C55 1.368(6) . ? N40 C89 1.440(5) . ? N40 C56 1.442(5) . ? N49 C76 1.377(6) . ? N49 C78 1.428(6) . ? N49 C75 1.436(5) . ? N43 C85 1.370(5) . ? N43 C89 1.441(5) . ? N43 C87 1.456(5) . ? N9 C11 1.348(6) . ? N9 C9 1.440(6) . ? N9 C12 1.468(6) . ? N59 C61 1.367(6) . ? N59 C63 1.439(5) . ? N59 C65 1.441(5) . ? N14 C25 1.358(5) . ? N14 C27 1.445(5) . ? N14 C29 1.445(5) . ? N4 C8 1.366(6) . ? N4 C10 1.432(6) . ? N4 C7 1.448(6) . ? C18 N11 1.432(6) . ? C18 N8 1.434(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? N35 C22 1.368(6) . ? N35 C20 1.438(6) . ? N35 C54 1.439(5) . ? N26 C43 1.353(6) . ? N26 C47 1.448(6) . ? N26 C45 1.460(5) . ? N8 C14 1.358(6) . ? N8 C13 1.455(6) . ? N1 C16 1.358(6) 3_776 ? N1 C4 1.446(6) . ? N1 C1 1.449(6) . ? N42 C88 1.371(5) . ? N42 C84 1.448(5) . ? N42 C86 1.457(5) . ? N53 C70 1.376(5) . ? N53 C69 1.443(5) . ? N53 C72 1.447(5) . ? C14 N7 1.363(6) . ? C63 C62 1.551(6) . ? C63 H63 1.0000 . ? C6 C7 1.556(6) . ? C6 H6 1.0000 . ? N7 C12 1.447(6) . ? N7 C10 1.454(6) . ? C7 H7 1.0000 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C86 C87 1.555(5) . ? C86 H86 1.0000 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C87 H87 1.0000 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C27 C26 1.554(6) . ? C27 H27 1.0000 . ? C69 C68 1.557(5) . ? C69 H69 1.0000 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? N11 C2 1.358(6) 3_776 ? N11 C17 1.436(6) . ? C45 C44 1.551(6) . ? C45 H45 1.0000 . ? C50 C51 1.544(6) . ? C50 H50 1.0000 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C33 C32 1.544(6) . ? C33 H33 1.0000 . ? C80 C81 1.545(6) . ? C80 H80 1.0000 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C1 C17 1.543(6) 3_776 ? C1 H1 1.0000 . ? C74 C75 1.555(6) . ? C74 H74 1.0000 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C56 C57 1.546(6) . ? C56 H56 1.0000 . ? C81 H81 1.0000 . ? C44 H44 1.0000 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C32 H32 1.0000 . ? C57 H57 1.0000 . ? C62 H62 1.0000 . ? C39 C38 1.550(6) . ? C39 H39 1.0000 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C20 C21 1.541(6) . ? C20 H20 1.0000 . ? C75 H75 1.0000 . ? C21 H21 1.0000 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C68 H68 1.0000 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C38 H38 1.0000 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C13 C12 1.542(6) . ? C13 H13 1.0000 . ? C26 H26 1.0000 . ? C16 N1 1.358(6) 3_776 ? C12 H12 1.0000 . ? C48 H48C 0.9900 . ? C48 H48D 0.9900 . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C51 H51 1.0000 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C2 N11 1.358(6) 3_776 ? C17 C1 1.543(6) 3_776 ? C17 H17 1.0000 . ? O57 O56 0.950(10) . ? 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 H48A O48 H48B 103.3 . . ? C46 N28 C48 122.2(4) . . ? C46 N28 C45 113.2(3) . . ? C48 N28 C45 122.8(4) . . ? C11 N10 C13 113.5(4) . . ? C11 N10 C15 122.8(4) . . ? C13 N10 C15 123.4(4) . . ? C43 N25 C44 112.6(4) . . ? C43 N25 C41 122.8(4) . . ? C44 N25 C41 124.4(3) . . ? C34 N20 C36 122.3(4) . . ? C34 N20 C33 112.3(3) . . ? C36 N20 C33 124.8(4) . . ? C31 N17 C29 122.9(4) . . ? C31 N17 C32 112.3(3) . . ? C29 N17 C32 123.7(3) . . ? C49 N30 C51 112.3(3) . . ? C49 N30 C53 123.5(4) . . ? C51 N30 C53 124.0(4) . . ? C40 N24 C39 112.4(3) . . ? C40 N24 C42 122.9(4) . . ? C39 N24 C42 124.2(3) . . ? C37 N22 C41 123.8(3) . . ? C37 N22 C39 112.3(3) . . ? C41 N22 C39 123.2(3) . . ? C58 N38 C90 122.0(3) . . ? C58 N38 C56 111.9(3) . . ? C90 N38 C56 122.3(3) . . ? C19 N34 C23 122.4(4) . . ? C19 N34 C21 112.9(3) . . ? C23 N34 C21 124.6(3) . . ? C28 N15 C26 112.7(3) . . ? C28 N15 C24 122.5(3) . . ? C26 N15 C24 124.0(3) . . ? C25 N13 C26 112.4(3) . . ? C25 N13 C23 124.2(3) . . ? C26 N13 C23 122.9(3) . . ? C55 N39 C59 122.1(4) . . ? C55 N39 C57 112.6(4) . . ? C59 N39 C57 125.1(3) . . ? C37 N21 C38 112.9(3) . . ? C37 N21 C35 121.5(4) . . ? C38 N21 C35 124.3(4) . . ? C64 N58 C60 124.5(4) . . ? C64 N58 C62 113.1(3) . . ? C60 N58 C62 122.4(3) . . ? C5 N6 C9 122.4(4) . . ? C5 N6 C7 112.0(4) . . ? C9 N6 C7 123.3(4) . . ? C22 N36 C24 122.4(3) . . ? C22 N36 C21 112.5(3) . . ? C24 N36 C21 124.1(3) . . ? C31 N18 C35 122.9(3) . . ? C31 N18 C33 112.8(3) . . ? C35 N18 C33 124.0(3) . . ? C16 N12 C15 122.6(4) . . ? C16 N12 C17 112.5(3) . . ? C15 N12 C17 122.9(4) . . ? C79 N47 C83 122.1(3) . . ? C79 N47 C81 111.9(3) . . ? C83 N47 C81 121.2(3) . . ? C28 N16 C27 112.1(3) . . ? C28 N16 C30 122.4(3) . . ? C27 N16 C30 123.9(3) . . ? C40 N23 C38 113.5(3) . . ? C40 N23 C36 122.7(4) . . ? C38 N23 C36 123.8(4) . . ? C2 N2 C1 111.9(4) . . ? C2 N2 C3 122.6(4) . . ? C1 N2 C3 124.1(4) . . ? C88 N41 C90 122.0(3) . . ? C88 N41 C87 112.7(3) . . ? C90 N41 C87 125.1(3) . . ? C52 N31 C50 112.5(3) . . ? C52 N31 C48 123.5(4) . . ? C50 N31 C48 123.4(4) . . ? C85 N44 C86 113.3(3) . . ? C85 N44 C83 122.4(3) . . ? C86 N44 C83 124.1(3) . . ? C76 N50 C72 122.1(4) . . ? C76 N50 C74 113.3(3) . . ? C72 N50 C74 124.6(3) . . ? C64 N57 C66 123.8(4) . . ? C64 N57 C63 112.6(3) . . ? C66 N57 C63 122.3(3) . . ? C58 N37 C60 123.0(3) . . ? C58 N37 C57 111.7(3) . . ? C60 N37 C57 124.1(3) . . ? C82 N46 C78 121.8(3) . . ? C82 N46 C80 111.5(3) . . ? C78 N46 C80 120.3(3) . . ? C61 N60 C62 112.3(3) . . ? C61 N60 C59 121.2(3) . . ? C62 N60 C59 121.5(3) . . ? C19 N33 C53 121.1(4) . . ? C19 N33 C20 111.8(3) . . ? C53 N33 C20 123.0(4) . . ? C79 N48 C80 112.6(3) . . ? C79 N48 C77 123.9(3) . . ? C80 N48 C77 123.5(3) . . ? C82 N45 C84 123.3(3) . . ? C82 N45 C81 112.6(3) . . ? C84 N45 C81 124.1(3) . . ? C73 N52 C74 113.4(3) . . ? C73 N52 C71 121.4(3) . . ? C74 N52 C71 122.9(3) . . ? C46 N27 C42 123.2(4) . . ? C46 N27 C44 112.0(3) . . ? C42 N27 C44 123.9(4) . . ? C73 N51 C75 112.9(3) . . ? C73 N51 C77 120.9(3) . . ? C75 N51 C77 123.7(3) . . ? C34 N19 C30 121.7(3) . . ? C34 N19 C32 111.9(3) . . ? C30 N19 C32 122.3(3) . . ? C67 N56 C65 123.2(4) . . ? C67 N56 C68 112.5(3) . . ? C65 N56 C68 124.2(3) . . ? C49 N29 C47 122.6(4) . . ? C49 N29 C50 111.4(3) . . ? C47 N29 C50 121.6(3) . . ? C70 N54 C68 112.6(3) . . ? C70 N54 C66 120.7(3) . . ? C68 N54 C66 124.6(4) . . ? C52 N32 C54 121.4(4) . . ? C52 N32 C51 112.0(3) . . ? C54 N32 C51 122.4(3) . . ? C8 N3 C4 122.4(4) . . ? C8 N3 C6 113.5(4) . . ? C4 N3 C6 123.3(4) . . ? C5 N5 C6 113.9(4) . . ? C5 N5 C3 122.7(4) . . ? C6 N5 C3 123.1(4) . . ? C67 N55 C69 113.0(3) . . ? C67 N55 C71 121.8(4) . . ? C69 N55 C71 125.2(3) . . ? C55 N40 C89 123.6(3) . . ? C55 N40 C56 112.4(3) . . ? C89 N40 C56 124.0(3) . . ? C76 N49 C78 121.8(3) . . ? C76 N49 C75 113.2(3) . . ? C78 N49 C75 125.0(3) . . ? C85 N43 C89 122.5(3) . . ? C85 N43 C87 111.4(3) . . ? C89 N43 C87 122.1(3) . . ? C11 N9 C9 123.4(4) . . ? C11 N9 C12 112.2(4) . . ? C9 N9 C12 123.5(4) . . ? C61 N59 C63 112.7(3) . . ? C61 N59 C65 121.4(4) . . ? C63 N59 C65 122.7(4) . . ? C25 N14 C27 112.2(3) . . ? C25 N14 C29 122.8(3) . . ? C27 N14 C29 122.4(3) . . ? C8 N4 C10 122.4(4) . . ? C8 N4 C7 112.8(4) . . ? C10 N4 C7 124.4(4) . . ? N11 C18 N8 113.6(4) . . ? N11 C18 H18A 108.8 . . ? N8 C18 H18A 108.8 . . ? N11 C18 H18B 108.8 . . ? N8 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? C22 N35 C20 112.9(3) . . ? C22 N35 C54 121.5(3) . . ? C20 N35 C54 125.0(3) . . ? C43 N26 C47 122.7(4) . . ? C43 N26 C45 112.1(4) . . ? C47 N26 C45 123.9(4) . . ? C14 N8 C18 123.0(4) . . ? C14 N8 C13 112.3(4) . . ? C18 N8 C13 123.8(4) . . ? C16 N1 C4 122.4(4) 3_776 . ? C16 N1 C1 112.3(4) 3_776 . ? C4 N1 C1 125.3(4) . . ? C88 N42 C84 121.4(3) . . ? C88 N42 C86 111.5(3) . . ? C84 N42 C86 123.5(3) . . ? C70 N53 C69 112.7(3) . . ? C70 N53 C72 122.1(4) . . ? C69 N53 C72 123.2(3) . . ? O5 C14 N8 125.5(5) . . ? O5 C14 N7 126.1(4) . . ? N8 C14 N7 108.4(4) . . ? N59 C63 N57 113.7(3) . . ? N59 C63 C62 103.5(3) . . ? N57 C63 C62 102.7(3) . . ? N59 C63 H63 112.1 . . ? N57 C63 H63 112.1 . . ? C62 C63 H63 112.1 . . ? N5 C6 N3 116.0(4) . . ? N5 C6 C7 102.5(4) . . ? N3 C6 C7 102.6(4) . . ? N5 C6 H6 111.7 . . ? N3 C6 H6 111.7 . . ? C7 C6 H6 111.7 . . ? C14 N7 C12 112.5(4) . . ? C14 N7 C10 121.7(4) . . ? C12 N7 C10 123.0(4) . . ? N4 C7 N6 114.5(4) . . ? N4 C7 C6 103.3(3) . . ? N6 C7 C6 103.0(4) . . ? N4 C7 H7 111.8 . . ? N6 C7 H7 111.8 . . ? C6 C7 H7 111.8 . . ? O19 C58 N38 125.4(4) . . ? O19 C58 N37 125.5(4) . . ? N38 C58 N37 109.1(3) . . ? N57 C66 N54 113.5(3) . . ? N57 C66 H66A 108.9 . . ? N54 C66 H66A 108.9 . . ? N57 C66 H66B 108.9 . . ? N54 C66 H66B 108.9 . . ? H66A C66 H66B 107.7 . . ? N44 C86 N42 115.7(3) . . ? N44 C86 C87 102.8(3) . . ? N42 C86 C87 103.0(3) . . ? N44 C86 H86 111.5 . . ? N42 C86 H86 111.5 . . ? C87 C86 H86 111.5 . . ? N45 C84 N42 114.1(3) . . ? N45 C84 H84A 108.7 . . ? N42 C84 H84A 108.7 . . ? N45 C84 H84B 108.7 . . ? N42 C84 H84B 108.7 . . ? H84A C84 H84B 107.6 . . ? N47 C83 N44 114.2(3) . . ? N47 C83 H83A 108.7 . . ? N44 C83 H83A 108.7 . . ? N47 C83 H83B 108.7 . . ? N44 C83 H83B 108.7 . . ? H83A C83 H83B 107.6 . . ? O16 C43 N25 124.9(4) . . ? O16 C43 N26 125.9(4) . . ? N25 C43 N26 109.2(4) . . ? O4 C11 N9 126.5(4) . . ? O4 C11 N10 125.3(4) . . ? N9 C11 N10 108.2(4) . . ? N41 C87 N43 115.5(3) . . ? N41 C87 C86 103.3(3) . . ? N43 C87 C86 103.1(3) . . ? N41 C87 H87 111.4 . . ? N43 C87 H87 111.4 . . ? C86 C87 H87 111.4 . . ? O15 C46 N28 125.3(4) . . ? O15 C46 N27 126.4(4) . . ? N28 C46 N27 108.3(4) . . ? N19 C30 N16 113.9(3) . . ? N19 C30 H30A 108.8 . . ? N16 C30 H30A 108.8 . . ? N19 C30 H30B 108.8 . . ? N16 C30 H30B 108.8 . . ? H30A C30 H30B 107.7 . . ? N16 C27 N14 114.0(3) . . ? N16 C27 C26 103.5(3) . . ? N14 C27 C26 103.0(3) . . ? N16 C27 H27 111.9 . . ? N14 C27 H27 111.9 . . ? C26 C27 H27 111.9 . . ? O18 C49 N29 126.3(4) . . ? O18 C49 N30 124.5(4) . . ? N29 C49 N30 109.1(4) . . ? O24 C67 N56 126.6(4) . . ? O24 C67 N55 125.1(4) . . ? N56 C67 N55 108.3(4) . . ? N55 C69 N53 115.8(4) . . ? N55 C69 C68 102.7(3) . . ? N53 C69 C68 103.0(3) . . ? N55 C69 H69 111.5 . . ? N53 C69 H69 111.5 . . ? C68 C69 H69 111.5 . . ? N39 C59 N60 114.0(3) . . ? N39 C59 H59A 108.8 . . ? N60 C59 H59A 108.8 . . ? N39 C59 H59B 108.8 . . ? N60 C59 H59B 108.8 . . ? H59A C59 H59B 107.7 . . ? C2 N11 C18 123.9(4) 3_776 . ? C2 N11 C17 111.5(4) 3_776 . ? C18 N11 C17 124.4(4) . . ? N28 C45 N26 113.3(3) . . ? N28 C45 C44 103.2(3) . . ? N26 C45 C44 102.6(3) . . ? N28 C45 H45 112.3 . . ? N26 C45 H45 112.3 . . ? C44 C45 H45 112.3 . . ? O8 C19 N34 126.3(4) . . ? O8 C19 N33 125.6(4) . . ? N34 C19 N33 108.2(4) . . ? N31 C50 N29 113.8(4) . . ? N31 C50 C51 103.5(3) . . ? N29 C50 C51 103.5(3) . . ? N31 C50 H50 111.8 . . ? N29 C50 H50 111.8 . . ? C51 C50 H50 111.8 . . ? N41 C90 N38 114.7(3) . . ? N41 C90 H90A 108.6 . . ? N38 C90 H90A 108.6 . . ? N41 C90 H90B 108.6 . . ? N38 C90 H90B 108.6 . . ? H90A C90 H90B 107.6 . . ? N48 C77 N51 114.2(3) . . ? N48 C77 H77A 108.7 . . ? N51 C77 H77A 108.7 . . ? N48 C77 H77B 108.7 . . ? N51 C77 H77B 108.7 . . ? H77A C77 H77B 107.6 . . ? N36 C24 N15 113.1(3) . . ? N36 C24 H24A 109.0 . . ? N15 C24 H24A 109.0 . . ? N36 C24 H24B 109.0 . . ? N15 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? N20 C33 N18 115.1(3) . . ? N20 C33 C32 103.2(3) . . ? N18 C33 C32 102.4(3) . . ? N20 C33 H33 111.8 . . ? N18 C33 H33 111.8 . . ? C32 C33 H33 111.8 . . ? N48 C80 N46 115.4(3) . . ? N48 C80 C81 103.6(3) . . ? N46 C80 C81 103.3(3) . . ? N48 C80 H80 111.3 . . ? N46 C80 H80 111.3 . . ? C81 C80 H80 111.3 . . ? N22 C41 N25 113.7(3) . . ? N22 C41 H41A 108.8 . . ? N25 C41 H41A 108.8 . . ? N22 C41 H41B 108.8 . . ? N25 C41 H41B 108.8 . . ? H41A C41 H41B 107.7 . . ? O22 C61 N59 126.5(4) . . ? O22 C61 N60 125.9(4) . . ? N59 C61 N60 107.7(4) . . ? O23 C70 N54 125.6(4) . . ? O23 C70 N53 126.4(4) . . ? N54 C70 N53 107.9(3) . . ? N35 C54 N32 113.7(3) . . ? N35 C54 H54A 108.8 . . ? N32 C54 H54A 108.8 . . ? N35 C54 H54B 108.8 . . ? N32 C54 H54B 108.8 . . ? H54A C54 H54B 107.7 . . ? N58 C60 N37 115.3(3) . . ? N58 C60 H60A 108.5 . . ? N37 C60 H60A 108.5 . . ? N58 C60 H60B 108.5 . . ? N37 C60 H60B 108.5 . . ? H60A C60 H60B 107.5 . . ? N2 C1 N1 115.4(4) . . ? N2 C1 C17 102.9(3) . 3_776 ? N1 C1 C17 103.5(3) . 3_776 ? N2 C1 H1 111.5 . . ? N1 C1 H1 111.5 . . ? C17 C1 H1 111.5 3_776 . ? O25 C76 N50 127.1(4) . . ? O25 C76 N49 125.4(4) . . ? N50 C76 N49 107.4(4) . . ? O9 C28 N15 126.2(4) . . ? O9 C28 N16 124.9(4) . . ? N15 C28 N16 108.8(3) . . ? O10 C25 N13 125.6(4) . . ? O10 C25 N14 125.2(4) . . ? N13 C25 N14 109.2(3) . . ? N52 C74 N50 115.0(3) . . ? N52 C74 C75 103.3(3) . . ? N50 C74 C75 103.0(3) . . ? N52 C74 H74 111.7 . . ? N50 C74 H74 111.7 . . ? C75 C74 H74 111.7 . . ? N4 C10 N7 113.9(4) . . ? N4 C10 H10A 108.8 . . ? N7 C10 H10A 108.8 . . ? N4 C10 H10B 108.8 . . ? N7 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N9 C9 N6 113.4(4) . . ? N9 C9 H9A 108.9 . . ? N6 C9 H9A 108.9 . . ? N9 C9 H9B 108.9 . . ? N6 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? N40 C56 N38 115.4(3) . . ? N40 C56 C57 103.5(3) . . ? N38 C56 C57 102.8(3) . . ? N40 C56 H56 111.5 . . ? N38 C56 H56 111.5 . . ? C57 C56 H56 111.5 . . ? N45 C81 N47 115.3(3) . . ? N45 C81 C80 103.3(3) . . ? N47 C81 C80 103.1(3) . . ? N45 C81 H81 111.5 . . ? N47 C81 H81 111.5 . . ? C80 C81 H81 111.5 . . ? N25 C44 N27 114.2(3) . . ? N25 C44 C45 103.4(3) . . ? N27 C44 C45 103.2(3) . . ? N25 C44 H44 111.8 . . ? N27 C44 H44 111.8 . . ? C45 C44 H44 111.8 . . ? N56 C65 N59 113.8(4) . . ? N56 C65 H65A 108.8 . . ? N59 C65 H65A 108.8 . . ? N56 C65 H65B 108.8 . . ? N59 C65 H65B 108.8 . . ? H65A C65 H65B 107.7 . . ? N40 C89 N43 114.2(3) . . ? N40 C89 H89A 108.7 . . ? N43 C89 H89A 108.7 . . ? N40 C89 H89B 108.7 . . ? N43 C89 H89B 108.7 . . ? H89A C89 H89B 107.6 . . ? O20 C55 N39 126.1(4) . . ? O20 C55 N40 125.7(4) . . ? N39 C55 N40 108.2(3) . . ? O21 C64 N58 126.4(4) . . ? O21 C64 N57 125.5(4) . . ? N58 C64 N57 108.1(4) . . ? N49 C78 N46 114.3(3) . . ? N49 C78 H78A 108.7 . . ? N46 C78 H78A 108.7 . . ? N49 C78 H78B 108.7 . . ? N46 C78 H78B 108.7 . . ? H78A C78 H78B 107.6 . . ? N2 C3 N5 113.0(4) . . ? N2 C3 H3A 109.0 . . ? N5 C3 H3A 109.0 . . ? N2 C3 H3B 109.0 . . ? N5 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? N19 C32 N17 114.0(3) . . ? N19 C32 C33 103.3(3) . . ? N17 C32 C33 103.8(3) . . ? N19 C32 H32 111.7 . . ? N17 C32 H32 111.7 . . ? C33 C32 H32 111.7 . . ? N37 C57 N39 115.0(3) . . ? N37 C57 C56 103.7(3) . . ? N39 C57 C56 103.0(3) . . ? N37 C57 H57 111.5 . . ? N39 C57 H57 111.5 . . ? C56 C57 H57 111.5 . . ? O3 C8 N3 125.8(4) . . ? O3 C8 N4 126.4(4) . . ? N3 C8 N4 107.7(4) . . ? O27 C82 N45 126.2(4) . . ? O27 C82 N46 125.4(4) . . ? N45 C82 N46 108.4(3) . . ? N60 C62 N58 114.5(3) . . ? N60 C62 C63 103.0(3) . . ? N58 C62 C63 103.1(3) . . ? N60 C62 H62 111.8 . . ? N58 C62 H62 111.8 . . ? C63 C62 H62 111.8 . . ? O28 C79 N48 125.7(4) . . ? O28 C79 N47 126.1(4) . . ? N48 C79 N47 108.1(3) . . ? O29 C88 N41 125.7(4) . . ? O29 C88 N42 125.4(4) . . ? N41 C88 N42 108.9(3) . . ? N24 C39 N22 115.0(4) . . ? N24 C39 C38 103.3(3) . . ? N22 C39 C38 103.5(3) . . ? N24 C39 H39 111.5 . . ? N22 C39 H39 111.5 . . ? C38 C39 H39 111.5 . . ? O30 C85 N44 125.4(4) . . ? O30 C85 N43 125.9(4) . . ? N44 C85 N43 108.6(3) . . ? N27 C42 N24 113.9(3) . . ? N27 C42 H42A 108.8 . . ? N24 C42 H42A 108.8 . . ? N27 C42 H42B 108.8 . . ? N24 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? N35 C20 N33 115.3(3) . . ? N35 C20 C21 103.2(3) . . ? N33 C20 C21 103.4(3) . . ? N35 C20 H20 111.4 . . ? N33 C20 H20 111.4 . . ? C21 C20 H20 111.4 . . ? N49 C75 N51 115.2(3) . . ? N49 C75 C74 103.2(3) . . ? N51 C75 C74 102.9(3) . . ? N49 C75 H75 111.7 . . ? N51 C75 H75 111.7 . . ? C74 C75 H75 111.7 . . ? O12 C31 N18 125.6(4) . . ? O12 C31 N17 125.9(4) . . ? N18 C31 N17 108.5(3) . . ? N34 C21 N36 114.8(3) . . ? N34 C21 C20 103.3(3) . . ? N36 C21 C20 103.1(3) . . ? N34 C21 H21 111.7 . . ? N36 C21 H21 111.7 . . ? C20 C21 H21 111.7 . . ? O7 C22 N36 125.6(4) . . ? O7 C22 N35 126.7(4) . . ? N36 C22 N35 107.7(4) . . ? O26 C73 N51 126.5(4) . . ? O26 C73 N52 126.3(4) . . ? N51 C73 N52 107.2(3) . . ? O11 C34 N20 126.3(4) . . ? O11 C34 N19 124.9(4) . . ? N20 C34 N19 108.8(4) . . ? O14 C37 N22 126.5(4) . . ? O14 C37 N21 125.2(4) . . ? N22 C37 N21 108.4(3) . . ? N50 C72 N53 114.2(3) . . ? N50 C72 H72A 108.7 . . ? N53 C72 H72A 108.7 . . ? N50 C72 H72B 108.7 . . ? N53 C72 H72B 108.7 . . ? H72A C72 H72B 107.6 . . ? N29 C47 N26 113.0(3) . . ? N29 C47 H47A 109.0 . . ? N26 C47 H47A 109.0 . . ? N29 C47 H47B 109.0 . . ? N26 C47 H47B 109.0 . . ? H47A C47 H47B 107.8 . . ? O17 C52 N31 126.1(4) . . ? O17 C52 N32 125.3(4) . . ? N31 C52 N32 108.6(4) . . ? N17 C29 N14 114.3(3) . . ? N17 C29 H29A 108.7 . . ? N14 C29 H29A 108.7 . . ? N17 C29 H29B 108.7 . . ? N14 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? O13 C40 N23 126.5(4) . . ? O13 C40 N24 126.0(4) . . ? N23 C40 N24 107.6(4) . . ? N18 C35 N21 113.2(3) . . ? N18 C35 H35A 108.9 . . ? N21 C35 H35A 108.9 . . ? N18 C35 H35B 108.9 . . ? N21 C35 H35B 108.9 . . ? H35A C35 H35B 107.7 . . ? N56 C68 N54 115.7(3) . . ? N56 C68 C69 103.4(3) . . ? N54 C68 C69 103.6(3) . . ? N56 C68 H68 111.2 . . ? N54 C68 H68 111.2 . . ? C69 C68 H68 111.2 . . ? N34 C23 N13 113.7(3) . . ? N34 C23 H23A 108.8 . . ? N13 C23 H23A 108.8 . . ? N34 C23 H23B 108.8 . . ? N13 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? N20 C36 N23 113.7(3) . . ? N20 C36 H36A 108.8 . . ? N23 C36 H36A 108.8 . . ? N20 C36 H36B 108.8 . . ? N23 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? N10 C15 N12 113.3(4) . . ? N10 C15 H15A 108.9 . . ? N12 C15 H15A 108.9 . . ? N10 C15 H15B 108.9 . . ? N12 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? O2 C5 N5 126.7(5) . . ? O2 C5 N6 124.8(5) . . ? N5 C5 N6 108.5(4) . . ? N23 C38 N21 115.0(3) . . ? N23 C38 C39 103.2(3) . . ? N21 C38 C39 102.8(3) . . ? N23 C38 H38 111.7 . . ? N21 C38 H38 111.7 . . ? C39 C38 H38 111.7 . . ? N30 C53 N33 114.0(3) . . ? N30 C53 H53A 108.7 . . ? N33 C53 H53A 108.7 . . ? N30 C53 H53B 108.7 . . ? N33 C53 H53B 108.7 . . ? H53A C53 H53B 107.6 . . ? N10 C13 N8 115.0(4) . . ? N10 C13 C12 103.1(4) . . ? N8 C13 C12 103.3(4) . . ? N10 C13 H13 111.6 . . ? N8 C13 H13 111.6 . . ? C12 C13 H13 111.6 . . ? N15 C26 N13 114.6(3) . . ? N15 C26 C27 102.8(3) . . ? N13 C26 C27 103.0(3) . . ? N15 C26 H26 111.9 . . ? N13 C26 H26 111.9 . . ? C27 C26 H26 111.9 . . ? O6 C16 N1 125.4(4) . 3_776 ? O6 C16 N12 126.1(4) . . ? N1 C16 N12 108.5(4) 3_776 . ? N7 C12 N9 113.0(4) . . ? N7 C12 C13 103.2(4) . . ? N9 C12 C13 103.0(3) . . ? N7 C12 H12 112.3 . . ? N9 C12 H12 112.3 . . ? C13 C12 H12 112.3 . . ? N28 C48 N31 113.2(4) . . ? N28 C48 H48C 108.9 . . ? N31 C48 H48C 108.9 . . ? N28 C48 H48D 108.9 . . ? N31 C48 H48D 108.9 . . ? H48C C48 H48D 107.8 . . ? N55 C71 N52 113.8(3) . . ? N55 C71 H71A 108.8 . . ? N52 C71 H71A 108.8 . . ? N55 C71 H71B 108.8 . . ? N52 C71 H71B 108.8 . . ? H71A C71 H71B 107.7 . . ? N30 C51 N32 114.5(3) . . ? N30 C51 C50 103.3(3) . . ? N32 C51 C50 103.2(3) . . ? N30 C51 H51 111.7 . . ? N32 C51 H51 111.7 . . ? C50 C51 H51 111.7 . . ? N3 C4 N1 114.4(4) . . ? N3 C4 H4A 108.7 . . ? N1 C4 H4A 108.7 . . ? N3 C4 H4B 108.7 . . ? N1 C4 H4B 108.7 . . ? H4A C4 H4B 107.6 . . ? O1 C2 N2 125.6(5) . . ? O1 C2 N11 124.7(5) . 3_776 ? N2 C2 N11 109.6(4) . 3_776 ? N11 C17 N12 114.6(3) . . ? N11 C17 C1 103.8(4) . 3_776 ? N12 C17 C1 102.9(3) . 3_776 ? N11 C17 H17 111.6 . . ? N12 C17 H17 111.6 . . ? C1 C17 H17 111.6 3_776 . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.52 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 2.979 _refine_diff_density_min -0.981 _refine_diff_density_rms 0.126 data_CB6 _database_code_depnum_ccdc_archive 'CCDC 907224' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common CB6 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C180 H262 Cl3 N120 O101' _chemical_formula_weight 5829.45 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M P32 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 22.1502(4) _cell_length_b 22.1502(4) _cell_length_c 47.2588(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 20080.2(8) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used . _cell_measurement_theta_min . _cell_measurement_theta_max . _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9123 _exptl_absorpt_coefficient_mu 0.148 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9570 _exptl_absorpt_correction_T_max 0.9710 _exptl_absorpt_process_details Bruker-SADABS _exptl_special_details ; Data were corrected for decay and absorption using the program SADABS based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995). ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 Apex II CCD Diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 299341 _diffrn_reflns_av_R_equivalents 0.1156 _diffrn_reflns_av_sigmaI/netI 0.0654 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_theta_min 1.15 _diffrn_reflns_theta_max 25.76 _reflns_number_total 50988 _reflns_number_gt 39091 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II' _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'local program' _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. The data is of limited quality and the number of independent atoms in the asymmetric unit is problematic during refinement - the structure will not converge. Diffuse electron density was removed with SQUEEZE to afford a working model but this will still not converge during refinement. It is clear that the structure contains three Cl and 41 water molecules, but it was difficult to determine the nature of the remaining electron density. Given all of this the structure should only be considered as a partial model and not a fully refined crystal structure. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.63(17) _refine_ls_number_reflns 50988 _refine_ls_number_parameters 1632 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.1873 _refine_ls_R_factor_gt 0.1681 _refine_ls_wR_factor_ref 0.4182 _refine_ls_wR_factor_gt 0.4077 _refine_ls_goodness_of_fit_ref 2.682 _refine_ls_restrained_S_all 2.684 _refine_ls_shift/su_max 0.086 _refine_ls_shift/su_mean 0.007 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 Cl1 Cl 1.66042(18) 1.25619(19) 0.23389(9) 0.0645(9) Uani 1 1 d . . . Cl2 Cl 1.5747(2) 0.9759(2) 0.14138(10) 0.0861(13) Uani 1 1 d . . . O1 O 1.4821(3) 1.3261(3) 0.20042(13) 0.0230(13) Uiso 1 1 d . . . O2 O 1.4745(3) 1.3292(3) 0.07204(13) 0.0262(14) Uiso 1 1 d . . . O3 O 1.2995(3) 1.3005(3) 0.19982(14) 0.0300(15) Uiso 1 1 d . . . O4 O 1.3117(3) 1.3103(3) 0.07109(13) 0.0214(13) Uiso 1 1 d . . . O5 O 1.1603(3) 1.1444(3) 0.19757(13) 0.0280(14) Uiso 1 1 d . . . O6 O 1.1688(3) 1.1456(3) 0.07065(13) 0.0207(13) Uiso 1 1 d . . . O7 O 1.1848(3) 1.0065(3) 0.20077(12) 0.0201(13) Uiso 1 1 d . . . O8 O 1.1919(3) 1.0024(3) 0.07199(14) 0.0270(14) Uiso 1 1 d . . . O9 O 1.3676(3) 1.0345(3) 0.20000(15) 0.0338(16) Uiso 1 1 d . . . O10 O 1.3559(3) 1.0247(3) 0.07103(14) 0.0265(15) Uiso 1 1 d . . . O11 O 1.5078(3) 1.1899(3) 0.19782(13) 0.0281(14) Uiso 1 1 d . . . O12 O 1.4982(3) 1.1864(3) 0.07060(13) 0.0213(13) Uiso 1 1 d . . . O13 O 0.8546(4) 0.5193(4) 0.30787(18) 0.049(2) Uiso 1 1 d . . . O14 O 0.8684(4) 0.5401(4) 0.17843(18) 0.052(2) Uiso 1 1 d . . . O15 O 0.9905(3) 0.6851(4) 0.30622(15) 0.0330(16) Uiso 1 1 d . . . O16 O 1.0169(4) 0.6876(4) 0.17855(15) 0.0389(17) Uiso 1 1 d . . . O17 O 0.9708(3) 0.8267(3) 0.30624(13) 0.0250(14) Uiso 1 1 d . . . O18 O 0.9795(3) 0.8219(3) 0.17817(14) 0.0297(15) Uiso 1 1 d . . . O19 O 0.8134(4) 0.8155(4) 0.30775(17) 0.0435(18) Uiso 1 1 d . . . O20 O 0.7968(4) 0.7941(4) 0.17897(17) 0.049(2) Uiso 1 1 d . . . O21 O 0.6765(3) 0.6476(3) 0.30659(15) 0.0316(16) Uiso 1 1 d . . . O22 O 0.6502(4) 0.6462(4) 0.17874(15) 0.0370(17) Uiso 1 1 d . . . O23 O 0.6942(3) 0.5045(3) 0.30674(14) 0.0259(14) Uiso 1 1 d . . . O24 O 0.6875(3) 0.5106(3) 0.17804(14) 0.0298(15) Uiso 1 1 d . . . O25 O 1.3190(5) 1.8179(5) -0.0378(2) 0.070(3) Uiso 1 1 d . . . O26 O 1.4940(7) 1.6805(7) -0.0434(3) 0.106(4) Uiso 1 1 d . . . O27 O 1.1699(7) 1.6527(6) -0.0438(3) 0.098(4) Uiso 1 1 d D . . O28 O 1.3477(5) 1.5173(5) -0.0386(2) 0.069(3) Uiso 1 1 d D . . O29 O 1.1062(5) 1.5794(5) 0.0155(2) 0.076(3) Uiso 1 1 d . . . O30 O 1.2685(4) 1.4261(4) 0.02683(17) 0.0463(19) Uiso 1 1 d . . . O31 O 1.1752(6) 1.6613(6) 0.0870(3) 0.087(3) Uiso 1 1 d . . . O32 O 1.3426(4) 1.5100(4) 0.09090(19) 0.055(2) Uiso 1 1 d . . . O33 O 1.3261(4) 1.8270(4) 0.09008(19) 0.056(2) Uiso 1 1 d . . . O34 O 1.4923(6) 1.6710(6) 0.0862(3) 0.085(3) Uiso 1 1 d . . . O35 O 1.3992(4) 1.9088(4) 0.02652(18) 0.049(2) Uiso 1 1 d . . . O36 O 1.5614(7) 1.7544(7) 0.0157(3) 0.099(4) Uiso 1 1 d . . . O37 O 0.8516(4) 0.5138(4) 0.09540(17) 0.0473(19) Uiso 1 1 d . . . O38 O 0.9788(4) 0.8292(4) 0.09172(19) 0.053(2) Uiso 1 1 d . . . O39 O 0.6882(5) 0.5034(5) 0.0917(2) 0.060(2) Uiso 1 1 d . . . O40 O 0.8143(4) 0.8180(4) 0.09549(18) 0.051(2) Uiso 1 1 d . . . O41 O 0.6000(4) 0.4924(4) 0.02676(17) 0.0454(19) Uiso 1 1 d . . . O42 O 0.7420(5) 0.8080(5) 0.0314(2) 0.072(3) Uiso 1 1 d . . . O43 O 0.6719(4) 0.4958(4) -0.03888(16) 0.0420(18) Uiso 1 1 d . . . O44 O 0.8289(4) 0.8129(4) -0.03137(16) 0.0435(18) Uiso 1 1 d . . . O45 O 0.8375(4) 0.5208(4) -0.03096(17) 0.0446(18) Uiso 1 1 d . . . O46 O 0.9938(4) 0.8367(4) -0.03888(17) 0.0455(19) Uiso 1 1 d . . . O47 O 0.9222(4) 0.5268(4) 0.03184(19) 0.056(2) Uiso 1 1 d . . . O48 O 1.0657(4) 0.8404(4) 0.02714(16) 0.0420(18) Uiso 1 1 d . . . O49 O 0.6850(5) 0.9929(5) -0.0546(2) 0.061(2) Uiso 1 1 d . . . O50 O 0.9975(7) 1.1899(7) -0.0473(3) 0.097(4) Uiso 1 1 d . . . O51 O 0.6937(4) 0.9354(4) 0.00849(18) 0.051(2) Uiso 1 1 d . . . O52 O 1.0118(5) 1.1095(5) 0.0151(2) 0.062(2) Uiso 1 1 d . . . O53 O 0.6849(4) 1.0137(4) 0.07419(18) 0.049(2) Uiso 1 1 d . . . O54 O 1.0039(3) 1.1787(3) 0.08214(14) 0.0288(15) Uiso 1 1 d . . . O55 O 0.6628(3) 1.1545(3) 0.08244(14) 0.0315(15) Uiso 1 1 d . . . O56 O 0.9805(4) 1.3193(4) 0.07381(18) 0.052(2) Uiso 1 1 d . . . O57 O 0.6558(4) 1.2236(4) 0.01581(19) 0.054(2) Uiso 1 1 d . . . O58 O 0.9722(4) 1.3955(4) 0.00843(16) 0.0409(17) Uiso 1 1 d . . . O59 O 0.6721(5) 1.1448(6) -0.0475(2) 0.086(3) Uiso 1 1 d D . . O60 O 0.9834(4) 1.3416(5) -0.0537(2) 0.060(2) Uiso 1 1 d D . . O61 O 1.1260(6) 1.7264(6) -0.0984(3) 0.084(3) Uiso 1 1 d . . . O62 O 1.5399(5) 1.6082(5) -0.0983(2) 0.069(3) Uiso 1 1 d . . . O63 O 1.2787(5) 1.8997(5) 0.0176(2) 0.064(2) Uiso 1 1 d . . . O64 O 1.2313(5) 1.7963(5) 0.0473(2) 0.075(3) Uiso 1 1 d . . . O65 O 1.2408(7) 1.7222(7) 0.0072(3) 0.111(4) Uiso 1 1 d . . . O66 O 1.4244(7) 1.6131(7) 0.0083(3) 0.106(4) Uiso 1 1 d . . . O67 O 1.4350(5) 1.5376(5) 0.0475(2) 0.074(3) Uiso 1 1 d . . . O68 O 1.3872(5) 1.4309(5) 0.0168(2) 0.071(3) Uiso 1 1 d . . . O69 O 1.1007(6) 1.3526(6) -0.0863(3) 0.090(3) Uiso 1 1 d . . . O70 O 0.9826(5) 1.2610(5) 0.0016(2) 0.064(2) Uiso 1 1 d . . . O71 O 1.1268(4) 1.2268(4) 0.01538(16) 0.0381(17) Uiso 1 1 d . . . O72 O 1.0675(4) 1.2749(4) 0.04154(18) 0.054(2) Uiso 1 1 d . . . O73 O 0.8421(6) 1.3612(6) 0.1726(3) 0.094(3) Uiso 1 1 d . . . O74 O 1.0916(2) 1.3566(2) 0.14132(10) 0.0060(10) Uiso 1 1 d . . . O75 O 1.3109(5) 1.4889(5) 0.1858(2) 0.078(3) Uiso 1 1 d . . . O76 O 0.5662(5) 0.9832(5) -0.0852(2) 0.073(3) Uiso 1 1 d . . . O77 O 0.5396(4) 1.1075(4) 0.01532(16) 0.0380(17) Uiso 1 1 d . . . O78 O 0.6005(4) 1.0594(4) 0.04146(17) 0.0481(19) Uiso 1 1 d . . . O79 O 0.6859(6) 1.0733(6) 0.0012(2) 0.080(3) Uiso 1 1 d . . . O80 O 0.9681(7) 1.1113(7) 0.1783(3) 0.105(4) Uiso 1 1 d . . . Cl81 Cl 1.00690(18) 1.07811(19) 0.23438(9) 0.0654(9) Uani 1 1 d . . . O82 O 0.7410(7) 0.9748(7) 0.2043(3) 0.113(4) Uiso 1 1 d . . . O83 O 0.9167(3) 0.9342(3) 0.12773(15) 0.0346(16) Uiso 1 1 d . . . O85 O 1.0674(4) 0.9579(4) 0.02861(19) 0.055(2) Uiso 1 1 d . . . O86 O 0.9627(6) 0.8990(6) 0.0008(2) 0.083(3) Uiso 1 1 d . . . O87 O 0.8882(8) 0.8160(8) 0.0414(3) 0.115(4) Uiso 1 1 d . . . O88 O 1.1584(4) 0.7576(4) 0.14026(16) 0.0427(18) Uiso 1 1 d . . . O89 O 1.3580(6) 0.8473(6) 0.1869(3) 0.097(4) Uiso 1 1 d . . . O90 O 1.2191(5) 0.7541(5) 0.2003(2) 0.077(3) Uiso 1 1 d . . . O91 O 0.7441(4) 0.7491(4) 0.35561(18) 0.050(2) Uiso 1 1 d . . . O92 O 0.9122(4) 0.8309(4) 0.35491(18) 0.049(2) Uiso 1 1 d . . . O93 O 1.0022(4) 0.7560(4) 0.35532(18) 0.0468(19) Uiso 1 1 d . . . O94 O 0.9197(4) 0.5866(4) 0.35593(16) 0.0425(18) Uiso 1 1 d . . . O95 O 0.6700(4) 0.5810(4) 0.35543(17) 0.0433(18) Uiso 1 1 d . . . O96 O 0.7516(5) 0.4937(5) 0.3548(2) 0.060(2) Uiso 1 1 d . . . O97 O 0.4547(5) 0.5868(5) 0.1979(2) 0.068(2) Uiso 1 1 d . . . O98 O 0.5088(4) 0.5764(4) 0.13928(16) 0.0394(17) Uiso 1 1 d . . . O99 O 0.7507(4) 0.3986(4) 0.12727(15) 0.0376(16) Uiso 1 1 d . . . O100 O 0.7771(7) 0.5131(7) 0.0419(3) 0.102(4) Uiso 1 1 d . . . O101 O 0.7012(6) 0.4307(6) 0.0003(2) 0.079(3) Uiso 1 1 d . . . O102 O 0.6021(5) 0.3772(5) 0.0282(2) 0.060(2) Uiso 1 1 d . . . O103 O 0.8165(8) 0.6575(8) -0.1452(4) 0.130(5) Uiso 1 1 d . . . N1 N 1.5545(4) 1.3542(4) 0.16144(15) 0.0192(16) Uiso 1 1 d . . . N2 N 1.4723(4) 1.3864(3) 0.16149(15) 0.0171(15) Uiso 1 1 d . . . N3 N 1.5455(3) 1.3454(3) 0.11074(15) 0.0161(15) Uiso 1 1 d . . . N4 N 1.4802(3) 1.3964(3) 0.11026(15) 0.0156(15) Uiso 1 1 d . . . N5 N 1.3569(4) 1.3702(4) 0.16146(16) 0.0213(16) Uiso 1 1 d . . . N6 N 1.2412(3) 1.3067(3) 0.16017(14) 0.0152(15) Uiso 1 1 d . . . C9 C 1.2592(5) 1.3515(5) 0.13578(19) 0.023(2) Uiso 1 1 d . . . H9 H 1.2385 1.3825 0.1363 0.027 Uiso 1 1 calc R . . C11 C 1.1706(4) 1.2643(5) 0.17106(19) 0.0226(19) Uiso 1 1 d . . . H11A H 1.1725 1.2623 0.1919 0.027 Uiso 1 1 calc R . . H11B H 1.1432 1.2870 0.1662 0.027 Uiso 1 1 calc R . . C12 C 1.1760(4) 1.2665(4) 0.09805(17) 0.0138(17) Uiso 1 1 d . . . H12A H 1.1454 1.2849 0.1038 0.017 Uiso 1 1 calc R . . H12B H 1.1765 1.2650 0.0771 0.017 Uiso 1 1 calc R . . C14 C 1.0994(4) 1.1722(4) 0.13364(16) 0.0116(16) Uiso 1 1 d . . . H14 H 1.0622 1.1849 0.1318 0.014 Uiso 1 1 calc R . . N7 N 1.3630(4) 1.3773(4) 0.11117(16) 0.0234(17) Uiso 1 1 d . . . N8 N 1.2469(4) 1.3134(4) 0.10831(16) 0.0204(16) Uiso 1 1 d . . . N9 N 1.1356(4) 1.1941(4) 0.15994(15) 0.0175(15) Uiso 1 1 d . . . N10 N 1.0996(3) 1.0811(3) 0.15823(14) 0.0142(14) Uiso 1 1 d . . . N11 N 1.1479(4) 1.1961(4) 0.10907(15) 0.0158(15) Uiso 1 1 d . . . N12 N 1.0932(4) 1.0790(4) 0.10690(15) 0.0187(16) Uiso 1 1 d . . . N13 N 1.1124(3) 0.9793(3) 0.16199(14) 0.0149(14) Uiso 1 1 d . . . N14 N 1.1936(4) 0.9473(4) 0.16133(16) 0.0228(17) Uiso 1 1 d . . . N15 N 1.1204(4) 0.9880(4) 0.11129(15) 0.0181(15) Uiso 1 1 d . . . N16 N 1.1873(3) 0.9381(3) 0.10977(15) 0.0157(15) Uiso 1 1 d . . . N17 N 1.3092(4) 0.9625(4) 0.16145(15) 0.0183(15) Uiso 1 1 d . . . N18 N 1.4256(3) 1.0266(3) 0.16001(14) 0.0141(14) Uiso 1 1 d . . . N19 N 1.3049(4) 0.9570(4) 0.11108(16) 0.0209(16) Uiso 1 1 d . . . N20 N 1.4205(4) 1.0198(4) 0.10883(16) 0.0211(16) Uiso 1 1 d . . . C27 C 1.4068(5) 0.9830(5) 0.13600(19) 0.0221(19) Uiso 1 1 d . . . H27 H 1.4284 0.9528 0.1366 0.027 Uiso 1 1 calc R . . C30 C 1.4893(4) 1.0670(4) 0.09836(17) 0.0136(16) Uiso 1 1 d . . . H30A H 1.4873 1.0691 0.0775 0.016 Uiso 1 1 calc R . . H30B H 1.5202 1.0481 0.1031 0.016 Uiso 1 1 calc R . . C32 C 1.5676(4) 1.1615(4) 0.13333(17) 0.0136(17) Uiso 1 1 d . . . H32 H 1.6047 1.1486 0.1316 0.016 Uiso 1 1 calc R . . C29 C 1.4964(4) 1.0696(4) 0.17076(19) 0.0214(19) Uiso 1 1 d . . . H29A H 1.4947 1.0714 0.1917 0.026 Uiso 1 1 calc R . . H29B H 1.5242 1.0475 0.1657 0.026 Uiso 1 1 calc R . . N21 N 1.5304(4) 1.1393(4) 0.15993(15) 0.0184(15) Uiso 1 1 d . . . N22 N 1.5670(3) 1.2511(3) 0.15812(14) 0.0158(15) Uiso 1 1 d . . . N23 N 1.5197(4) 1.1370(4) 0.10953(16) 0.0218(17) Uiso 1 1 d . . . N24 N 1.5727(4) 1.2528(4) 0.10673(15) 0.0179(15) Uiso 1 1 d . . . N25 N 0.8068(4) 0.4552(4) 0.26852(15) 0.0176(15) Uiso 1 1 d . . . N26 N 0.9196(4) 0.5187(4) 0.27007(16) 0.0228(17) Uiso 1 1 d . . . N27 N 0.8108(4) 0.4666(4) 0.21652(16) 0.0255(17) Uiso 1 1 d . . . N28 N 0.9276(4) 0.5234(4) 0.21846(17) 0.0260(17) Uiso 1 1 d . . . N29 N 1.0186(4) 0.6363(4) 0.26922(17) 0.0261(18) Uiso 1 1 d . . . N30 N 1.0680(4) 0.7502(4) 0.27160(16) 0.0245(17) Uiso 1 1 d . . . N31 N 1.0323(4) 0.6379(4) 0.21781(17) 0.0277(18) Uiso 1 1 d . . . N32 N 1.0643(4) 0.7487(4) 0.21911(17) 0.0264(18) Uiso 1 1 d . . . N33 N 1.0412(4) 0.8461(4) 0.26836(15) 0.0198(16) Uiso 1 1 d . . . N34 N 0.9763(4) 0.8960(4) 0.26776(17) 0.0241(17) Uiso 1 1 d . . . N35 N 1.0528(4) 0.8517(4) 0.21544(16) 0.0247(17) Uiso 1 1 d . . . N36 N 0.9701(3) 0.8810(3) 0.21636(14) 0.0155(14) Uiso 1 1 d . . . N37 N 0.8603(4) 0.8792(4) 0.26808(15) 0.0196(16) Uiso 1 1 d . . . N38 N 0.7475(4) 0.8152(4) 0.27029(16) 0.0217(16) Uiso 1 1 d . . . N39 N 0.8549(4) 0.8666(4) 0.21637(16) 0.0249(17) Uiso 1 1 d . . . N40 N 0.7381(4) 0.8095(4) 0.21824(17) 0.0293(18) Uiso 1 1 d . . . N41 N 0.6493(4) 0.6962(4) 0.26991(15) 0.0194(16) Uiso 1 1 d . . . N42 N 0.5972(4) 0.5814(4) 0.27128(16) 0.0214(16) Uiso 1 1 d . . . N43 N 0.6328(4) 0.6944(4) 0.21814(17) 0.0297(19) Uiso 1 1 d . . . N44 N 0.6019(4) 0.5827(4) 0.21890(17) 0.0255(17) Uiso 1 1 d . . . N45 N 0.6258(4) 0.4872(4) 0.26819(15) 0.0188(16) Uiso 1 1 d . . . N46 N 0.6897(4) 0.4370(4) 0.26838(16) 0.0210(16) Uiso 1 1 d . . . N47 N 0.6139(4) 0.4805(4) 0.21556(17) 0.0259(17) Uiso 1 1 d . . . N48 N 0.6954(4) 0.4517(4) 0.21655(15) 0.0193(15) Uiso 1 1 d . . . N49 N 1.4307(6) 1.8386(6) -0.0406(3) 0.071(3) Uiso 1 1 d D . . N50 N 1.3491(7) 1.7504(8) -0.0688(3) 0.093(4) Uiso 1 1 d D . . N51 N 1.5026(7) 1.7892(8) -0.0492(3) 0.092(4) Uiso 1 1 d D . . N52 N 1.4208(7) 1.6926(6) -0.0678(3) 0.088(4) Uiso 1 1 d D . . N53 N 1.2475(6) 1.6408(5) -0.0691(3) 0.082(4) Uiso 1 1 d D . . N54 N 1.1626(6) 1.5457(6) -0.0491(3) 0.084(4) Uiso 1 1 d D . . N55 N 1.3167(6) 1.5798(8) -0.0681(3) 0.113(5) Uiso 1 1 d D . . N56 N 1.2349(5) 1.4945(5) -0.0402(2) 0.069(3) Uiso 1 1 d D . . N57 N 1.1186(6) 1.4950(6) -0.0045(2) 0.055(3) Uiso 1 1 d D . . N58 N 1.1134(7) 1.4977(7) 0.0416(3) 0.074(3) Uiso 1 1 d . . . N59 N 1.1819(5) 1.4321(5) 0.00060(18) 0.039(2) Uiso 1 1 d D . . N60 N 1.1848(5) 1.4397(5) 0.0482(2) 0.042(2) Uiso 1 1 d . . . N61 N 1.1661(7) 1.5541(7) 0.0861(3) 0.072(3) Uiso 1 1 d . . . N62 N 1.2534(9) 1.6387(9) 0.1157(4) 0.104(5) Uiso 1 1 d . . . N63 N 1.2345(6) 1.4941(6) 0.0919(3) 0.062(3) Uiso 1 1 d . . . N64 N 1.3161(6) 1.5776(5) 0.1161(2) 0.054(3) Uiso 1 1 d . . . N65 N 1.3518(5) 1.7527(5) 0.1169(2) 0.048(2) Uiso 1 1 d . . . N66 N 1.4345(6) 1.8409(6) 0.0920(3) 0.065(3) Uiso 1 1 d . . . N67 N 1.4166(8) 1.6938(8) 0.1152(3) 0.092(4) Uiso 1 1 d . . . N68 N 1.5010(6) 1.7796(6) 0.0866(3) 0.071(3) Uiso 1 1 d . . . N69 N 1.4822(5) 1.8944(5) 0.0470(2) 0.052(3) Uiso 1 1 d . . . N70 N 1.4857(4) 1.9015(4) 0.00115(17) 0.036(2) Uiso 1 1 d D . . N71 N 1.5520(6) 1.8360(6) 0.0418(3) 0.068(3) Uiso 1 1 d . . . N72 N 1.5464(6) 1.8391(6) -0.0046(2) 0.055(3) Uiso 1 1 d D . . N73 N 0.9550(4) 0.6172(4) 0.09864(18) 0.034(2) Uiso 1 1 d . . . N74 N 0.8678(4) 0.6134(5) 0.12242(19) 0.037(2) Uiso 1 1 d . . . N75 N 1.0043(4) 0.7435(4) 0.09530(18) 0.0334(19) Uiso 1 1 d . . . N76 N 0.9185(5) 0.7380(5) 0.11883(19) 0.038(2) Uiso 1 1 d . . . N77 N 0.7494(4) 0.5967(4) 0.11934(18) 0.0314(19) Uiso 1 1 d . . . N78 N 0.6616(4) 0.5894(4) 0.09542(18) 0.035(2) Uiso 1 1 d . . . N79 N 0.8025(5) 0.7246(5) 0.1218(2) 0.041(2) Uiso 1 1 d . . . N80 N 0.7117(4) 0.7131(4) 0.09832(18) 0.034(2) Uiso 1 1 d . . . N81 N 0.6066(4) 0.5829(4) 0.05120(18) 0.0301(18) Uiso 1 1 d . . . N82 N 0.5990(4) 0.5851(4) 0.00434(17) 0.0284(18) Uiso 1 1 d . . . N83 N 0.6575(4) 0.7092(4) 0.05330(17) 0.0311(19) Uiso 1 1 d . . . N84 N 0.6663(4) 0.7122(4) 0.00642(17) 0.0266(17) Uiso 1 1 d . . . N85 N 0.6561(4) 0.5912(4) -0.03965(17) 0.0283(18) Uiso 1 1 d . . . N86 N 0.7439(4) 0.5967(4) -0.06517(19) 0.036(2) Uiso 1 1 d . . . N87 N 0.7211(4) 0.7179(4) -0.03811(18) 0.0328(19) Uiso 1 1 d . . . N88 N 0.8066(4) 0.7221(4) -0.06168(17) 0.0291(18) Uiso 1 1 d . . . N89 N 0.8605(4) 0.6121(4) -0.06181(17) 0.0293(18) Uiso 1 1 d . . . N90 N 0.9474(5) 0.6169(5) -0.03849(19) 0.037(2) Uiso 1 1 d . . . N91 N 0.9246(5) 0.7388(5) -0.0646(2) 0.039(2) Uiso 1 1 d . . . N92 N 1.0097(4) 0.7414(4) -0.03941(18) 0.0302(18) Uiso 1 1 d . . . N93 N 1.0012(4) 0.6222(4) 0.00670(17) 0.0295(18) Uiso 1 1 d . . . N94 N 1.0091(4) 0.6243(4) 0.05334(18) 0.0329(19) Uiso 1 1 d . . . N95 N 1.0661(4) 0.7472(4) 0.00346(17) 0.0298(18) Uiso 1 1 d . . . N96 N 1.0607(4) 0.7504(4) 0.05161(17) 0.0269(17) Uiso 1 1 d . . . N97 N 0.7678(6) 1.0727(6) -0.0749(3) 0.066(3) Uiso 1 1 d . . . N98 N 0.7894(4) 0.9963(4) -0.05683(19) 0.037(2) Uiso 1 1 d . . . N99 N 0.8942(6) 1.1510(6) -0.0798(2) 0.057(3) Uiso 1 1 d . . . N100 N 0.9097(5) 1.0722(5) -0.0534(2) 0.053(3) Uiso 1 1 d . . . N101 N 0.7930(4) 0.9456(4) -0.01150(15) 0.0204(15) Uiso 1 1 d . . . N102 N 0.7918(4) 0.9562(4) 0.03485(15) 0.0209(16) Uiso 1 1 d . . . N103 N 0.9160(4) 1.0233(4) -0.00918(18) 0.0313(19) Uiso 1 1 d . . . N104 N 0.9177(4) 1.0152(4) 0.03721(16) 0.0254(17) Uiso 1 1 d . . . N105 N 0.7803(4) 1.0003(4) 0.07952(18) 0.0323(19) Uiso 1 1 d . . . N106 N 0.7779(5) 1.0852(5) 0.1040(2) 0.047(2) Uiso 1 1 d . . . N107 N 0.9092(4) 1.0679(4) 0.08332(18) 0.0307(19) Uiso 1 1 d . . . N108 N 0.9029(4) 1.1493(4) 0.10761(16) 0.0249(17) Uiso 1 1 d . . . N109 N 0.7619(4) 1.1858(4) 0.10740(17) 0.0291(18) Uiso 1 1 d . . . N110 N 0.7576(4) 1.2664(4) 0.08261(18) 0.0327(19) Uiso 1 1 d . . . N111 N 0.8877(5) 1.2484(5) 0.1038(2) 0.045(2) Uiso 1 1 d . . . N112 N 0.8850(4) 1.3343(4) 0.07990(18) 0.0344(19) Uiso 1 1 d . . . N113 N 0.7488(4) 1.3168(4) 0.03762(17) 0.0276(18) Uiso 1 1 d . . . N114 N 0.7503(4) 1.3111(4) -0.00901(17) 0.0257(17) Uiso 1 1 d . . . N115 N 0.8727(4) 1.3757(4) 0.03507(15) 0.0196(15) Uiso 1 1 d . . . N116 N 0.8743(4) 1.3886(4) -0.01186(15) 0.0196(15) Uiso 1 1 d . . . N117 N 0.7551(5) 1.2595(5) -0.0533(2) 0.051(3) Uiso 1 1 d D . . N118 N 0.7705(6) 1.1800(6) -0.0788(3) 0.077(4) Uiso 1 1 d D . . N119 N 0.8798(4) 1.3396(4) -0.05691(18) 0.035(2) Uiso 1 1 d D . . N120 N 0.8945(5) 1.2582(5) -0.0771(2) 0.061(3) Uiso 1 1 d D . . C1 C 1.4994(4) 1.3493(4) 0.17771(18) 0.0181(18) Uiso 1 1 d . . . C2 C 1.5676(5) 1.3916(4) 0.13542(18) 0.0186(18) Uiso 1 1 d . . . H2 H 1.6169 1.4305 0.1338 0.022 Uiso 1 1 calc R . . C3 C 1.5151(4) 1.4175(5) 0.13583(18) 0.0185(18) Uiso 1 1 d . . . H3 H 1.5403 1.4696 0.1372 0.022 Uiso 1 1 calc R . . C4 C 1.4965(5) 1.3536(4) 0.09550(19) 0.0209(19) Uiso 1 1 d . . . C5 C 1.4256(5) 1.4050(5) 0.1741(2) 0.026(2) Uiso 1 1 d . . . H5A H 1.4454 1.4560 0.1724 0.031 Uiso 1 1 calc R . . H5B H 1.4213 1.3935 0.1945 0.031 Uiso 1 1 calc R . . C6 C 1.4328(4) 1.4175(4) 0.09900(19) 0.0213(19) Uiso 1 1 d . . . H6A H 1.4299 1.4113 0.0782 0.026 Uiso 1 1 calc R . . H6B H 1.4515 1.4676 0.1030 0.026 Uiso 1 1 calc R . . C7 C 1.3002(4) 1.3219(4) 0.17622(18) 0.0172(18) Uiso 1 1 d . . . C8 C 1.3395(5) 1.3922(5) 0.1359(2) 0.028(2) Uiso 1 1 d . . . H8 H 1.3566 1.4433 0.1369 0.034 Uiso 1 1 calc R . . C10 C 1.3044(4) 1.3299(4) 0.09353(17) 0.0151(17) Uiso 1 1 d . . . C13 C 1.1343(5) 1.1387(5) 0.1745(2) 0.027(2) Uiso 1 1 d . . . C15 C 1.0701(4) 1.0931(4) 0.13303(18) 0.0164(18) Uiso 1 1 d . . . H15 H 1.0180 1.0675 0.1340 0.020 Uiso 1 1 calc R . . C16 C 1.1406(5) 1.1416(5) 0.09336(19) 0.022(2) Uiso 1 1 d . . . C17 C 1.0740(5) 1.0139(5) 0.1712(2) 0.023(2) Uiso 1 1 d . . . H17A H 1.0241 0.9839 0.1665 0.027 Uiso 1 1 calc R . . H17B H 1.0779 1.0196 0.1921 0.027 Uiso 1 1 calc R . . C18 C 1.0769(4) 1.0117(4) 0.09790(18) 0.0155(17) Uiso 1 1 d . . . H18A H 1.0828 1.0121 0.0771 0.019 Uiso 1 1 calc R . . H18B H 1.0274 0.9784 0.1023 0.019 Uiso 1 1 calc R . . C19 C 1.1663(4) 0.9841(4) 0.17754(17) 0.0130(16) Uiso 1 1 d . . . C20 C 1.0999(5) 0.9418(5) 0.13531(19) 0.0208(19) Uiso 1 1 d . . . H20 H 1.0505 0.9030 0.1337 0.025 Uiso 1 1 calc R . . C21 C 1.1501(4) 0.9150(5) 0.13661(18) 0.0200(19) Uiso 1 1 d . . . H21 H 1.1249 0.8630 0.1381 0.024 Uiso 1 1 calc R . . C22 C 1.1704(4) 0.9797(4) 0.09489(18) 0.0164(18) Uiso 1 1 d . . . C23 C 1.2400(5) 0.9275(5) 0.1744(2) 0.023(2) Uiso 1 1 d . . . H23A H 1.2197 0.8764 0.1727 0.028 Uiso 1 1 calc R . . H23B H 1.2444 0.9392 0.1948 0.028 Uiso 1 1 calc R . . C24 C 1.2349(5) 0.9155(5) 0.0986(2) 0.025(2) Uiso 1 1 d . . . H24A H 1.2381 0.9210 0.0777 0.030 Uiso 1 1 calc R . . H24B H 1.2163 0.8655 0.1029 0.030 Uiso 1 1 calc R . . C25 C 1.3668(4) 1.0123(4) 0.17606(17) 0.0147(17) Uiso 1 1 d . . . C26 C 1.3272(5) 0.9392(5) 0.1358(2) 0.025(2) Uiso 1 1 d . . . H26 H 1.3109 0.8882 0.1365 0.030 Uiso 1 1 calc R . . C28 C 1.3620(4) 1.0026(4) 0.09389(17) 0.0154(17) Uiso 1 1 d . . . C31 C 1.5306(5) 1.1922(5) 0.17468(19) 0.023(2) Uiso 1 1 d . . . C33 C 1.5966(4) 1.2391(4) 0.13338(18) 0.0175(18) Uiso 1 1 d . . . H33 H 1.6486 1.2646 0.1344 0.021 Uiso 1 1 calc R . . C34 C 1.5272(4) 1.1935(4) 0.09307(18) 0.0173(18) Uiso 1 1 d . . . C35 C 1.5918(5) 1.3196(4) 0.17139(19) 0.0202(19) Uiso 1 1 d . . . H35A H 1.5862 1.3135 0.1922 0.024 Uiso 1 1 calc R . . H35B H 1.6421 1.3497 0.1673 0.024 Uiso 1 1 calc R . . C36 C 1.5909(4) 1.3228(4) 0.09787(18) 0.0170(18) Uiso 1 1 d . . . H36A H 1.5873 1.3239 0.0770 0.020 Uiso 1 1 calc R . . H36B H 1.6398 1.3558 0.1032 0.020 Uiso 1 1 calc R . . C37 C 0.8587(5) 0.4986(5) 0.2835(2) 0.028(2) Uiso 1 1 d . . . C38 C 0.8284(4) 0.4372(4) 0.24149(17) 0.0149(17) Uiso 1 1 d . . . H38 H 0.8112 0.3862 0.2396 0.018 Uiso 1 1 calc R . . C39 C 0.9085(5) 0.4814(5) 0.2430(2) 0.024(2) Uiso 1 1 d . . . H39 H 0.9303 0.4513 0.2432 0.029 Uiso 1 1 calc R . . C40 C 0.8703(5) 0.5106(5) 0.2017(2) 0.029(2) Uiso 1 1 d . . . C41 C 0.9867(4) 0.5688(4) 0.28223(19) 0.0203(19) Uiso 1 1 d . . . H41A H 0.9803 0.5740 0.3026 0.024 Uiso 1 1 calc R . . H41B H 1.0188 0.5500 0.2805 0.024 Uiso 1 1 calc R . . C42 C 0.9973(5) 0.5656(5) 0.2085(2) 0.030(2) Uiso 1 1 d . . . H42A H 0.9967 0.5648 0.1876 0.036 Uiso 1 1 calc R . . H42B H 1.0252 0.5443 0.2148 0.036 Uiso 1 1 calc R . . C43 C 1.0242(4) 0.6933(4) 0.28445(17) 0.0143(17) Uiso 1 1 d . . . C44 C 1.0659(5) 0.6597(5) 0.2454(2) 0.025(2) Uiso 1 1 d . . . H44 H 1.1041 0.6484 0.2477 0.030 Uiso 1 1 calc R . . C45 C 1.0943(5) 0.7398(5) 0.24533(19) 0.024(2) Uiso 1 1 d . . . H45 H 1.1464 0.7666 0.2448 0.028 Uiso 1 1 calc R . . C46 C 1.0335(5) 0.6918(5) 0.20264(19) 0.023(2) Uiso 1 1 d . . . C47 C 1.0840(5) 0.8196(4) 0.28080(19) 0.0203(19) Uiso 1 1 d . . . H47A H 1.0789 0.8190 0.3016 0.024 Uiso 1 1 calc R . . H47B H 1.1334 0.8529 0.2763 0.024 Uiso 1 1 calc R . . C48 C 1.0907(5) 0.8194(4) 0.20742(19) 0.0214(19) Uiso 1 1 d . . . H48A H 1.1397 0.8491 0.2135 0.026 Uiso 1 1 calc R . . H48B H 1.0905 0.8165 0.1865 0.026 Uiso 1 1 calc R . . C49 C 0.9968(4) 0.8541(4) 0.28174(18) 0.0160(18) Uiso 1 1 d . . . C50 C 1.0658(4) 0.8898(4) 0.24226(18) 0.0185(18) Uiso 1 1 d . . . H50 H 1.1152 0.9285 0.2440 0.022 Uiso 1 1 calc R . . C51 C 1.0137(4) 0.9171(4) 0.24193(17) 0.0131(17) Uiso 1 1 d . . . H51 H 1.0384 0.9690 0.2397 0.016 Uiso 1 1 calc R . . C52 C 0.9992(5) 0.8500(5) 0.2017(2) 0.026(2) Uiso 1 1 d . . . C53 C 0.9305(4) 0.9163(4) 0.27842(19) 0.0183(18) Uiso 1 1 d . . . H53A H 0.9499 0.9664 0.2742 0.022 Uiso 1 1 calc R . . H53B H 0.9291 0.9113 0.2993 0.022 Uiso 1 1 calc R . . C54 C 0.9227(5) 0.9006(5) 0.2039(2) 0.029(2) Uiso 1 1 d . . . H54A H 0.9429 0.9516 0.2058 0.034 Uiso 1 1 calc R . . H54B H 0.9181 0.8895 0.1834 0.034 Uiso 1 1 calc R . . C55 C 0.8062(5) 0.8325(5) 0.2833(2) 0.026(2) Uiso 1 1 d . . . C56 C 0.8388(4) 0.8954(4) 0.24145(17) 0.0157(17) Uiso 1 1 d . . . H56 H 0.8562 0.9464 0.2394 0.019 Uiso 1 1 calc R . . C57 C 0.7576(5) 0.8521(5) 0.24332(19) 0.023(2) Uiso 1 1 d . . . H57 H 0.7365 0.8828 0.2437 0.028 Uiso 1 1 calc R . . C58 C 0.7969(5) 0.8227(5) 0.2016(2) 0.029(2) Uiso 1 1 d . . . C59 C 0.6793(5) 0.7657(4) 0.28224(19) 0.0219(19) Uiso 1 1 d . . . H59A H 0.6842 0.7624 0.3029 0.026 Uiso 1 1 calc R . . H59B H 0.6469 0.7837 0.2791 0.026 Uiso 1 1 calc R . . C60 C 0.6709(5) 0.7680(5) 0.2083(2) 0.034(2) Uiso 1 1 d . . . H60A H 0.6726 0.7679 0.1874 0.040 Uiso 1 1 calc R . . H60B H 0.6432 0.7901 0.2138 0.040 Uiso 1 1 calc R . . C61 C 0.6417(5) 0.6392(5) 0.28424(19) 0.0211(19) Uiso 1 1 d . . . C62 C 0.6006(5) 0.6751(5) 0.24546(19) 0.023(2) Uiso 1 1 d . . . H62 H 0.5626 0.6864 0.2481 0.028 Uiso 1 1 calc R . . C63 C 0.5728(4) 0.5919(4) 0.24584(18) 0.0175(18) Uiso 1 1 d . . . H63 H 0.5207 0.5648 0.2454 0.021 Uiso 1 1 calc R . . C64 C 0.6322(5) 0.6413(5) 0.2029(2) 0.026(2) Uiso 1 1 d . . . C65 C 0.5836(5) 0.5147(4) 0.28067(19) 0.0205(19) Uiso 1 1 d . . . H65A H 0.5339 0.4808 0.2769 0.025 Uiso 1 1 calc R . . H65B H 0.5902 0.5169 0.3014 0.025 Uiso 1 1 calc R . . C66 C 0.5766(5) 0.5155(5) 0.2074(2) 0.027(2) Uiso 1 1 d . . . H66A H 0.5779 0.5194 0.1865 0.032 Uiso 1 1 calc R . . H66B H 0.5272 0.4861 0.2130 0.032 Uiso 1 1 calc R . . C67 C 0.6691(4) 0.4797(4) 0.28193(17) 0.0154(17) Uiso 1 1 d . . . C68 C 0.6017(4) 0.4452(4) 0.24203(18) 0.0179(18) Uiso 1 1 d . . . H68 H 0.5522 0.4068 0.2438 0.022 Uiso 1 1 calc R . . C69 C 0.6524(4) 0.4164(4) 0.24150(16) 0.0117(16) Uiso 1 1 d . . . H69 H 0.6268 0.3646 0.2391 0.014 Uiso 1 1 calc R . . C70 C 0.6659(5) 0.4832(5) 0.2016(2) 0.024(2) Uiso 1 1 d . . . C71 C 0.7367(4) 0.4164(4) 0.27888(18) 0.0203(18) Uiso 1 1 d . . . H71A H 0.7181 0.3666 0.2741 0.024 Uiso 1 1 calc R . . H71B H 0.7380 0.4202 0.2998 0.024 Uiso 1 1 calc R . . C72 C 0.7439(4) 0.4323(5) 0.2038(2) 0.0258(19) Uiso 1 1 d . . . H72A H 0.7240 0.3813 0.2056 0.031 Uiso 1 1 calc R . . H72B H 0.7488 0.4438 0.1834 0.031 Uiso 1 1 calc R . . C73 C 1.3631(7) 1.8062(7) -0.0474(3) 0.056(3) Uiso 1 1 d . . . C74 C 1.4695(9) 1.8172(10) -0.0609(4) 0.087(5) Uiso 1 1 d . . . H74 H 1.5002 1.8560 -0.0740 0.105 Uiso 1 1 calc R . . C75 C 1.4103(10) 1.7554(10) -0.0769(4) 0.094(5) Uiso 1 1 d . . . H75 H 1.4169 1.7631 -0.0978 0.113 Uiso 1 1 calc R . . C76 C 1.4769(10) 1.7237(10) -0.0548(4) 0.097(6) Uiso 1 1 d . . . C77 C 1.2778(9) 1.7103(8) -0.0799(5) 0.133(8) Uiso 1 1 d D . . H77A H 1.2500 1.7318 -0.0738 0.160 Uiso 1 1 calc R . . H77B H 1.2786 1.7097 -0.1008 0.160 Uiso 1 1 calc R . . C78 C 1.3880(8) 1.6226(7) -0.0777(5) 0.106(6) Uiso 1 1 d D . . H78A H 1.4156 1.6012 -0.0713 0.128 Uiso 1 1 calc R . . H78B H 1.3885 1.6230 -0.0986 0.128 Uiso 1 1 calc R . . C79 C 1.1887(8) 1.6154(7) -0.0539(4) 0.100(6) Uiso 1 1 d D . . C80 C 1.2508(9) 1.5766(9) -0.0770(5) 0.110(6) Uiso 1 1 d D . . H80 H 1.2439 1.5682 -0.0978 0.132 Uiso 1 1 calc R . . C81 C 1.1980(9) 1.5141(10) -0.0612(3) 0.093(5) Uiso 1 1 d D . . H81 H 1.1675 1.4746 -0.0741 0.112 Uiso 1 1 calc R . . C82 C 1.3040(6) 1.5293(7) -0.0475(3) 0.065(4) Uiso 1 1 d D . . C83 C 1.1032(8) 1.5088(9) -0.0318(3) 0.092(5) Uiso 1 1 d D . . H83A H 1.0791 1.5361 -0.0301 0.110 Uiso 1 1 calc R . . H83B H 1.0707 1.4640 -0.0411 0.110 Uiso 1 1 calc R . . C84 C 1.2016(7) 1.4271(6) -0.0273(3) 0.063(4) Uiso 1 1 d D . . H84A H 1.1599 1.3947 -0.0384 0.076 Uiso 1 1 calc R . . H84B H 1.2340 1.4084 -0.0270 0.076 Uiso 1 1 calc R . . C85 C 1.1137(7) 1.5238(7) 0.0172(3) 0.060(3) Uiso 1 1 d . . . C86 C 1.1182(6) 1.4304(6) 0.0054(3) 0.047(3) Uiso 1 1 d . . . H86 H 1.0776 1.3871 -0.0023 0.056 Uiso 1 1 calc R . . C87 C 1.1179(7) 1.4326(7) 0.0384(3) 0.055(3) Uiso 1 1 d . . . H87 H 1.0765 1.3908 0.0467 0.066 Uiso 1 1 calc R . . C88 C 1.2181(6) 1.4344(6) 0.0253(3) 0.045(3) Uiso 1 1 d . . . C89 C 1.1033(10) 1.5143(10) 0.0691(4) 0.095(5) Uiso 1 1 d . . . H89A H 1.0722 1.4703 0.0792 0.114 Uiso 1 1 calc R . . H89B H 1.0787 1.5412 0.0679 0.114 Uiso 1 1 calc R . . C90 C 1.1998(7) 1.4279(7) 0.0756(3) 0.053(3) Uiso 1 1 d . . . H90A H 1.2307 1.4076 0.0748 0.064 Uiso 1 1 calc R . . H90B H 1.1561 1.3941 0.0852 0.064 Uiso 1 1 calc R . . C91 C 1.1934(8) 1.6230(8) 0.0926(4) 0.073(4) Uiso 1 1 d . . . C92 C 1.1939(8) 1.5196(8) 0.1070(4) 0.074(4) Uiso 1 1 d . . . H92 H 1.1568 1.4835 0.1194 0.089 Uiso 1 1 calc R . . C93 C 1.2513(9) 1.5814(9) 0.1236(4) 0.084(5) Uiso 1 1 d . . . H93 H 1.2419 1.5741 0.1444 0.101 Uiso 1 1 calc R . . C94 C 1.3006(7) 1.5258(7) 0.0988(3) 0.054(3) Uiso 1 1 d . . . C95 C 1.2824(8) 1.7107(8) 0.1268(4) 0.078(4) Uiso 1 1 d . . . H95A H 1.2533 1.7305 0.1204 0.093 Uiso 1 1 calc R . . H95B H 1.2819 1.7098 0.1478 0.093 Uiso 1 1 calc R . . C96 C 1.3798(7) 1.6199(7) 0.1267(3) 0.063(4) Uiso 1 1 d . . . H96A H 1.4093 1.5989 0.1228 0.075 Uiso 1 1 calc R . . H96B H 1.3758 1.6220 0.1475 0.075 Uiso 1 1 calc R . . C97 C 1.3659(7) 1.8092(7) 0.0979(3) 0.054(3) Uiso 1 1 d . . . C98 C 1.4119(9) 1.7499(9) 0.1233(4) 0.090(5) Uiso 1 1 d . . . H98 H 1.4203 1.7564 0.1442 0.108 Uiso 1 1 calc R . . C99 C 1.4744(9) 1.8137(9) 0.1075(4) 0.078(4) Uiso 1 1 d . . . H99 H 1.5111 1.8484 0.1204 0.093 Uiso 1 1 calc R . . C100 C 1.4741(9) 1.7087(9) 0.0937(4) 0.081(5) Uiso 1 1 d . . . C101 C 1.4684(7) 1.9048(7) 0.0764(3) 0.054(3) Uiso 1 1 d . . . H10A H 1.5130 1.9374 0.0857 0.064 Uiso 1 1 calc R . . H10B H 1.4386 1.9265 0.0766 0.064 Uiso 1 1 calc R . . C102 C 1.5636(10) 1.8190(10) 0.0686(4) 0.090(5) Uiso 1 1 d . . . H10C H 1.5963 1.8627 0.0785 0.108 Uiso 1 1 calc R . . H10D H 1.5870 1.7911 0.0666 0.108 Uiso 1 1 calc R . . C103 C 1.4501(6) 1.9002(6) 0.0253(3) 0.045(3) Uiso 1 1 d . . . C104 C 1.5506(7) 1.9002(7) 0.0371(3) 0.056(3) Uiso 1 1 d . . . H104 H 1.5925 1.9421 0.0450 0.067 Uiso 1 1 calc R . . C105 C 1.5482(7) 1.9001(7) 0.0068(3) 0.052(3) Uiso 1 1 d . . . H105 H 1.5893 1.9431 -0.0008 0.063 Uiso 1 1 calc R . . C106 C 1.5498(7) 1.8089(7) 0.0174(3) 0.055(3) Uiso 1 1 d . . . C107 C 1.4650(7) 1.9058(6) -0.0269(3) 0.063(4) Uiso 1 1 d D . . H10E H 1.5066 1.9382 -0.0381 0.076 Uiso 1 1 calc R . . H10F H 1.4330 1.9249 -0.0265 0.076 Uiso 1 1 calc R . . C108 C 1.5641(7) 1.8273(9) -0.0323(3) 0.084(5) Uiso 1 1 d D . . H10G H 1.5890 1.8006 -0.0309 0.101 Uiso 1 1 calc R . . H10H H 1.5957 1.8725 -0.0415 0.101 Uiso 1 1 calc R . . C109 C 0.8860(5) 0.5743(5) 0.1031(2) 0.029(2) Uiso 1 1 d . . . C110 C 0.9840(6) 0.6831(6) 0.1130(3) 0.043(3) Uiso 1 1 d . . . H110 H 1.0230 0.6903 0.1258 0.052 Uiso 1 1 calc R . . C111 C 0.9213(5) 0.6749(5) 0.1301(2) 0.036(2) Uiso 1 1 d . . . H111 H 0.9300 0.6778 0.1509 0.043 Uiso 1 1 calc R . . C112 C 0.9682(5) 0.7771(5) 0.1010(2) 0.033(2) Uiso 1 1 d . . . C113 C 0.7963(6) 0.5772(6) 0.1334(2) 0.041(3) Uiso 1 1 d . . . H11C H 0.7976 0.5874 0.1539 0.049 Uiso 1 1 calc R . . H11D H 0.7769 0.5264 0.1313 0.049 Uiso 1 1 calc R . . C114 C 0.8719(5) 0.7592(5) 0.1322(2) 0.035(2) Uiso 1 1 d . . . H11E H 0.8706 0.7505 0.1528 0.042 Uiso 1 1 calc R . . H11F H 0.8920 0.8100 0.1295 0.042 Uiso 1 1 calc R . . C115 C 0.6967(5) 0.5550(5) 0.1006(2) 0.032(2) Uiso 1 1 d . . . C116 C 0.7423(6) 0.6533(6) 0.1299(3) 0.044(3) Uiso 1 1 d . . . H116 H 0.7331 0.6493 0.1507 0.053 Uiso 1 1 calc R . . C117 C 0.6820(6) 0.6506(5) 0.1130(2) 0.036(2) Uiso 1 1 d . . . H117 H 0.6431 0.6449 0.1256 0.044 Uiso 1 1 calc R . . C118 C 0.7799(5) 0.7578(5) 0.1037(2) 0.031(2) Uiso 1 1 d . . . C119 C 0.5970(5) 0.5545(5) 0.0801(2) 0.030(2) Uiso 1 1 d . . . H11G H 0.5613 0.5609 0.0901 0.036 Uiso 1 1 calc R . . H11H H 0.5805 0.5040 0.0792 0.036 Uiso 1 1 calc R . . C120 C 0.6680(5) 0.7336(5) 0.0828(2) 0.027(2) Uiso 1 1 d . . . H12C H 0.6902 0.7851 0.0830 0.032 Uiso 1 1 calc R . . H12D H 0.6222 0.7141 0.0923 0.032 Uiso 1 1 calc R . . C121 C 0.6013(5) 0.5475(5) 0.0280(2) 0.027(2) Uiso 1 1 d . . . C122 C 0.5993(5) 0.6466(5) 0.04507(19) 0.024(2) Uiso 1 1 d . . . H122 H 0.5548 0.6414 0.0527 0.029 Uiso 1 1 calc R . . C123 C 0.6012(4) 0.6474(4) 0.01226(18) 0.0182(18) Uiso 1 1 d . . . H123 H 0.5603 0.6493 0.0043 0.022 Uiso 1 1 calc R . . C124 C 0.6930(5) 0.7468(5) 0.0311(2) 0.035(2) Uiso 1 1 d . . . C125 C 0.5923(6) 0.5599(6) -0.0236(2) 0.042(3) Uiso 1 1 d . . . H12E H 0.5578 0.5679 -0.0337 0.051 Uiso 1 1 calc R . . H12F H 0.5736 0.5089 -0.0228 0.051 Uiso 1 1 calc R . . C126 C 0.6815(5) 0.7427(5) -0.0219(2) 0.029(2) Uiso 1 1 d . . . H12G H 0.7087 0.7941 -0.0204 0.035 Uiso 1 1 calc R . . H12H H 0.6373 0.7298 -0.0318 0.035 Uiso 1 1 calc R . . C127 C 0.6916(5) 0.5562(5) -0.0473(2) 0.028(2) Uiso 1 1 d . . . C128 C 0.6868(5) 0.6578(5) -0.0560(2) 0.030(2) Uiso 1 1 d . . . H128 H 0.6514 0.6599 -0.0685 0.036 Uiso 1 1 calc R . . C129 C 0.7458(5) 0.6586(5) -0.0732(2) 0.037(2) Uiso 1 1 d . . . H129 H 0.7400 0.6614 -0.0941 0.044 Uiso 1 1 calc R . . C130 C 0.7868(6) 0.7553(6) -0.0431(3) 0.045(3) Uiso 1 1 d . . . C131 C 0.7937(5) 0.5760(6) -0.0753(2) 0.037(2) Uiso 1 1 d . . . H13A H 0.7735 0.5253 -0.0722 0.044 Uiso 1 1 calc R . . H13B H 0.8002 0.5846 -0.0960 0.044 Uiso 1 1 calc R . . C132 C 0.8738(5) 0.7574(5) -0.0755(2) 0.034(2) Uiso 1 1 d . . . H13C H 0.8935 0.8084 -0.0734 0.041 Uiso 1 1 calc R . . H13D H 0.8669 0.7466 -0.0960 0.041 Uiso 1 1 calc R . . C133 C 0.8781(6) 0.5760(5) -0.0429(2) 0.037(2) Uiso 1 1 d . . . C134 C 0.9208(5) 0.6734(5) -0.0729(2) 0.033(2) Uiso 1 1 d . . . H134 H 0.9267 0.6704 -0.0938 0.039 Uiso 1 1 calc R . . C135 C 0.9800(5) 0.6752(5) -0.0557(2) 0.029(2) Uiso 1 1 d . . . H135 H 1.0157 0.6739 -0.0682 0.035 Uiso 1 1 calc R . . C136 C 0.9738(5) 0.7767(5) -0.0474(2) 0.032(2) Uiso 1 1 d . . . C137 C 0.9845(5) 0.5903(5) -0.0213(2) 0.032(2) Uiso 1 1 d . . . H13E H 0.9551 0.5391 -0.0193 0.039 Uiso 1 1 calc R . . H13F H 1.0281 0.6003 -0.0310 0.039 Uiso 1 1 calc R . . C138 C 1.0737(6) 0.7726(6) -0.0233(3) 0.044(3) Uiso 1 1 d . . . H13G H 1.1083 0.7647 -0.0334 0.052 Uiso 1 1 calc R . . H13H H 1.0924 0.8235 -0.0223 0.052 Uiso 1 1 calc R . . C139 C 0.9751(6) 0.5858(6) 0.0316(2) 0.038(3) Uiso 1 1 d . . . C140 C 1.0647(4) 0.6865(4) 0.01241(18) 0.0173(17) Uiso 1 1 d . . . H140 H 1.1055 0.6845 0.0044 0.021 Uiso 1 1 calc R . . C141 C 1.0684(4) 0.6887(4) 0.04557(17) 0.0176(18) Uiso 1 1 d . . . H141 H 1.1131 0.6938 0.0530 0.021 Uiso 1 1 calc R . . C142 C 1.0658(5) 0.7868(5) 0.0282(2) 0.028(2) Uiso 1 1 d . . . C143 C 0.9983(5) 0.5998(5) 0.0826(2) 0.028(2) Uiso 1 1 d . . . H14A H 0.9774 0.5485 0.0826 0.034 Uiso 1 1 calc R . . H14B H 1.0442 0.6199 0.0921 0.034 Uiso 1 1 calc R . . C144 C 1.0684(5) 0.7771(5) 0.0795(2) 0.032(2) Uiso 1 1 d . . . H14C H 1.0853 0.8277 0.0785 0.038 Uiso 1 1 calc R . . H14D H 1.1040 0.7707 0.0896 0.038 Uiso 1 1 calc R . . C145 C 0.7394(6) 1.0193(6) -0.0618(3) 0.049(3) Uiso 1 1 d . . . C146 C 0.8282(7) 1.0887(7) -0.0869(3) 0.064(4) Uiso 1 1 d . . . H146 H 0.8230 1.0810 -0.1078 0.077 Uiso 1 1 calc R . . C147 C 0.8522(6) 1.0350(7) -0.0712(3) 0.051(3) Uiso 1 1 d . . . H147 H 0.8603 1.0062 -0.0853 0.061 Uiso 1 1 calc R . . C148 C 0.9358(8) 1.1478(8) -0.0604(3) 0.073(4) Uiso 1 1 d . . . C149 C 0.7689(5) 0.9335(5) -0.04141(19) 0.0235(19) Uiso 1 1 d . . . H14E H 0.7878 0.9068 -0.0511 0.028 Uiso 1 1 calc R . . H14F H 0.7174 0.9047 -0.0417 0.028 Uiso 1 1 calc R . . C150 C 0.9480(6) 1.0457(7) -0.0366(3) 0.049(3) Uiso 1 1 d . . . H15A H 0.9473 1.0060 -0.0465 0.058 Uiso 1 1 calc R . . H15B H 0.9972 1.0829 -0.0343 0.058 Uiso 1 1 calc R . . C151 C 0.7535(5) 0.9445(5) 0.0109(2) 0.025(2) Uiso 1 1 d . . . C152 C 0.8585(4) 0.9554(4) -0.00320(19) 0.0219(19) Uiso 1 1 d . . . H152 H 0.8665 0.9178 -0.0108 0.026 Uiso 1 1 calc R . . C153 C 0.8553(5) 0.9539(5) 0.02941(19) 0.024(2) Uiso 1 1 d . . . H153 H 0.8529 0.9109 0.0374 0.028 Uiso 1 1 calc R . . C154 C 0.9535(5) 1.0533(5) 0.0151(2) 0.032(2) Uiso 1 1 d . . . C155 C 0.7587(5) 0.9410(5) 0.0609(2) 0.029(2) Uiso 1 1 d . . . H15C H 0.7673 0.9064 0.0706 0.034 Uiso 1 1 calc R . . H15D H 0.7079 0.9190 0.0577 0.034 Uiso 1 1 calc R . . C156 C 0.9412(5) 1.0352(5) 0.0677(2) 0.028(2) Uiso 1 1 d . . . H15E H 0.9322 0.9926 0.0779 0.034 Uiso 1 1 calc R . . H15F H 0.9922 1.0673 0.0677 0.034 Uiso 1 1 calc R . . C157 C 0.7421(5) 1.0307(5) 0.0853(2) 0.035(2) Uiso 1 1 d . . . C158 C 0.8439(5) 1.0284(5) 0.0967(2) 0.034(2) Uiso 1 1 d . . . H158 H 0.8432 0.9918 0.1092 0.041 Uiso 1 1 calc R . . C159 C 0.8401(5) 1.0881(5) 0.1148(2) 0.035(2) Uiso 1 1 d . . . H159 H 0.8368 1.0783 0.1356 0.042 Uiso 1 1 calc R . . C160 C 0.9445(5) 1.1350(5) 0.0894(2) 0.030(2) Uiso 1 1 d . . . C161 C 0.7401(6) 1.1139(5) 0.1181(2) 0.036(2) Uiso 1 1 d . . . H16A H 0.7487 1.1158 0.1387 0.044 Uiso 1 1 calc R . . H16B H 0.6896 1.0831 0.1148 0.044 Uiso 1 1 calc R . . C162 C 0.9281(6) 1.2200(6) 0.1176(3) 0.048(3) Uiso 1 1 d . . . H16C H 0.9782 1.2495 0.1129 0.058 Uiso 1 1 calc R . . H16D H 0.9228 1.2200 0.1384 0.058 Uiso 1 1 calc R . . C163 C 0.7242(5) 1.1983(5) 0.0894(2) 0.031(2) Uiso 1 1 d . . . C164 C 0.8287(5) 1.2463(5) 0.1151(2) 0.032(2) Uiso 1 1 d . . . H164 H 0.8329 1.2562 0.1359 0.038 Uiso 1 1 calc R . . C165 C 0.8246(5) 1.3053(5) 0.0969(2) 0.030(2) Uiso 1 1 d . . . H165 H 0.8250 1.3416 0.1096 0.036 Uiso 1 1 calc R . . C166 C 0.9254(5) 1.3024(5) 0.0855(2) 0.031(2) Uiso 1 1 d . . . C167 C 0.7278(5) 1.3003(5) 0.0675(2) 0.032(2) Uiso 1 1 d . . . H16E H 0.7400 1.3443 0.0775 0.038 Uiso 1 1 calc R . . H16F H 0.6764 1.2704 0.0683 0.038 Uiso 1 1 calc R . . C168 C 0.9062(5) 1.3917(5) 0.0611(2) 0.033(2) Uiso 1 1 d . . . H16G H 0.8983 1.4270 0.0705 0.039 Uiso 1 1 calc R . . H16H H 0.9570 1.4131 0.0578 0.039 Uiso 1 1 calc R . . C169 C 0.7126(5) 1.2787(5) 0.0155(2) 0.030(2) Uiso 1 1 d . . . C170 C 0.8103(5) 1.3791(5) 0.0297(2) 0.029(2) Uiso 1 1 d . . . H170 H 0.8124 1.4218 0.0379 0.035 Uiso 1 1 calc R . . C171 C 0.8074(4) 1.3779(4) -0.00310(17) 0.0162(17) Uiso 1 1 d . . . H171 H 0.7992 1.4155 -0.0106 0.019 Uiso 1 1 calc R . . C172 C 0.9125(5) 1.3891(5) 0.01014(19) 0.0240(19) Uiso 1 1 d . . . C173 C 0.7193(6) 1.2860(7) -0.0365(3) 0.049(3) Uiso 1 1 d . . . H17C H 0.7189 1.3246 -0.0469 0.059 Uiso 1 1 calc R . . H17D H 0.6703 1.2486 -0.0339 0.059 Uiso 1 1 calc R . . C174 C 0.8978(5) 1.3992(5) -0.04149(19) 0.0244(19) Uiso 1 1 d . . . H17E H 0.8784 1.4254 -0.0512 0.029 Uiso 1 1 calc R . . H17F H 0.9492 1.4289 -0.0417 0.029 Uiso 1 1 calc R . . C175 C 0.7278(6) 1.1871(6) -0.0595(3) 0.064(4) Uiso 1 1 d D . . C176 C 0.8138(5) 1.2987(6) -0.0721(2) 0.050(3) Uiso 1 1 d D . . H176 H 0.8049 1.3279 -0.0858 0.060 Uiso 1 1 calc R . . C177 C 0.8282(6) 1.2461(6) -0.0871(3) 0.061(4) Uiso 1 1 d D . . H177 H 0.8290 1.2522 -0.1081 0.073 Uiso 1 1 calc R . . C178 C 0.9269(5) 1.3160(6) -0.0620(3) 0.050(3) Uiso 1 1 d D . . C179 C 0.7506(8) 1.1158(8) -0.0908(4) 0.072(4) Uiso 1 1 d . . . H17G H 0.7728 1.1235 -0.1097 0.086 Uiso 1 1 calc R . . H17H H 0.6995 1.0908 -0.0938 0.086 Uiso 1 1 calc R . . C180 C 0.9126(9) 1.2220(8) -0.0942(4) 0.078(4) Uiso 1 1 d . . . H18C H 0.9632 1.2492 -0.0981 0.094 Uiso 1 1 calc R . . H18D H 0.8874 1.2131 -0.1124 0.094 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0527(19) 0.071(2) 0.080(2) -0.0108(18) -0.0144(17) 0.0384(17) Cl2 0.064(2) 0.100(3) 0.091(3) -0.047(2) -0.006(2) 0.039(2) Cl81 0.058(2) 0.073(2) 0.082(2) 0.0129(19) 0.0140(17) 0.0447(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.168(9) . ? O2 C4 1.223(9) . ? O3 C7 1.210(8) . ? O4 C10 1.186(8) . ? O5 C13 1.209(10) . ? O6 C16 1.222(9) . ? O7 C19 1.190(8) . ? O8 C22 1.188(8) . ? O9 C25 1.230(8) . ? O10 C28 1.221(8) . ? O11 C31 1.195(9) . ? O12 C34 1.209(8) . ? O13 C37 1.261(10) . ? O14 C40 1.291(10) . ? O15 C43 1.230(8) . ? O16 C46 1.186(9) . ? O17 C49 1.301(8) . ? O18 C52 1.242(10) . ? O19 C55 1.248(9) . ? O20 C58 1.240(10) . ? O21 C61 1.265(9) . ? O22 C64 1.194(9) . ? O23 C67 1.296(8) . ? O24 C70 1.242(9) . ? O25 C73 1.213(14) . ? O26 C76 1.31(2) . ? O27 C79 1.195(13) . ? O28 C82 1.200(11) . ? O29 C85 1.326(14) . ? O30 C88 1.223(12) . ? O31 C91 1.137(16) . ? O32 C94 1.207(13) . ? O33 C97 1.189(13) . ? O34 C100 1.151(17) . ? O35 C103 1.236(12) . ? O36 C106 1.356(13) . ? O37 C109 1.219(10) . ? O38 C112 1.143(10) . ? O39 C115 1.142(10) . ? O40 C118 1.221(10) . ? O41 C121 1.207(9) . ? O42 C124 1.243(10) . ? O43 C127 1.248(9) . ? O44 C130 1.272(12) . ? O45 C133 1.236(11) . ? O46 C136 1.238(10) . ? O47 C139 1.244(11) . ? O48 C142 1.190(10) . ? O49 C145 1.098(12) . ? O50 C148 1.359(16) . ? O51 C151 1.241(9) . ? O52 C154 1.268(10) . ? O53 C157 1.245(10) . ? O54 C160 1.229(10) . ? O55 C163 1.256(10) . ? O56 C166 1.217(10) . ? O57 C169 1.239(10) . ? O58 C172 1.260(9) . ? O59 C175 1.250(11) . ? O60 C178 1.155(10) . ? N1 C1 1.400(11) . ? N1 C2 1.429(11) . ? N1 C35 1.457(11) . ? N2 C5 1.422(11) . ? N2 C1 1.455(11) . ? N2 C3 1.480(11) . ? N3 C4 1.388(11) . ? N3 C36 1.460(11) . ? N3 C2 1.464(11) . ? N4 C4 1.362(11) . ? N4 C3 1.384(11) . ? N4 C6 1.447(11) . ? N5 C7 1.365(11) . ? N5 C8 1.424(12) . ? N5 C5 1.446(12) . ? N6 C7 1.398(11) . ? N6 C9 1.442(11) . ? N6 C11 1.457(11) . ? C9 N8 1.498(12) . ? C9 C8 1.541(13) . ? C9 H9 1.0000 . ? C11 N9 1.446(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N11 1.455(10) . ? C12 N8 1.466(11) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C14 N9 1.427(11) . ? C14 N11 1.488(10) . ? C14 C15 1.534(11) . ? C14 H14 1.0000 . ? N7 C8 1.386(12) . ? N7 C10 1.456(11) . ? N7 C6 1.462(12) . ? N8 C10 1.333(11) . ? N9 C13 1.394(12) . ? N10 C13 1.354(12) . ? N10 C17 1.439(11) . ? N10 C15 1.446(11) . ? N11 C16 1.356(11) . ? N12 C16 1.406(11) . ? N12 C18 1.413(11) . ? N12 C15 1.430(11) . ? N13 C19 1.360(10) . ? N13 C20 1.459(11) . ? N13 C17 1.467(11) . ? N14 C23 1.441(12) . ? N14 C19 1.453(11) . ? N14 C21 1.455(11) . ? N15 C22 1.437(11) . ? N15 C20 1.442(11) . ? N15 C18 1.451(11) . ? N16 C22 1.353(11) . ? N16 C21 1.458(11) . ? N16 C24 1.474(11) . ? N17 C25 1.384(11) . ? N17 C26 1.449(12) . ? N17 C23 1.461(11) . ? N18 C25 1.400(10) . ? N18 C27 1.411(11) . ? N18 C29 1.459(11) . ? N19 C26 1.400(12) . ? N19 C28 1.416(11) . ? N19 C24 1.473(12) . ? N20 C28 1.352(11) . ? N20 C30 1.438(11) . ? N20 C27 1.469(12) . ? C27 C26 1.530(13) . ? C27 H27 1.0000 . ? C30 N23 1.447(11) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C32 N21 1.447(11) . ? C32 N23 1.452(11) . ? C32 C33 1.504(11) . ? C32 H32 1.0000 . ? C29 N21 1.431(11) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? N21 C31 1.363(11) . ? N22 C31 1.383(11) . ? N22 C33 1.429(11) . ? N22 C35 1.470(11) . ? N23 C34 1.412(11) . ? N24 C34 1.354(11) . ? N24 C33 1.455(11) . ? N24 C36 1.457(11) . ? N25 C37 1.281(12) . ? N25 C71 1.433(8) . ? N25 C38 1.486(11) . ? N26 C37 1.348(12) . ? N26 C41 1.457(11) . ? N26 C39 1.475(12) . ? N27 C40 1.375(12) . ? N27 C72 1.417(9) . ? N27 C38 1.490(11) . ? N28 C40 1.399(12) . ? N28 C39 1.412(12) . ? N28 C42 1.428(13) . ? N29 C43 1.404(11) . ? N29 C41 1.433(12) . ? N29 C44 1.448(12) . ? N30 C43 1.295(11) . ? N30 C45 1.437(12) . ? N30 C47 1.462(12) . ? N31 C46 1.382(12) . ? N31 C42 1.456(13) . ? N31 C44 1.457(12) . ? N32 C46 1.341(12) . ? N32 C45 1.465(12) . ? N32 C48 1.477(12) . ? N33 C49 1.253(11) . ? N33 C47 1.463(11) . ? N33 C50 1.493(11) . ? N34 C49 1.389(11) . ? N34 C53 1.392(11) . ? N34 C51 1.417(11) . ? N35 C52 1.337(12) . ? N35 C48 1.401(12) . ? N35 C50 1.470(12) . ? N36 C52 1.346(12) . ? N36 C54 1.447(12) . ? N36 C51 1.503(10) . ? N37 C55 1.337(12) . ? N37 C53 1.434(11) . ? N37 C56 1.452(11) . ? N38 C55 1.311(12) . ? N38 C59 1.465(12) . ? N38 C57 1.469(12) . ? N39 C58 1.356(12) . ? N39 C54 1.427(12) . ? N39 C56 1.472(11) . ? N40 C60 1.382(13) . ? N40 C58 1.423(13) . ? N40 C57 1.439(12) . ? N41 C61 1.368(11) . ? N41 C59 1.458(11) . ? N41 C62 1.488(12) . ? N42 C61 1.313(11) . ? N42 C63 1.384(11) . ? N42 C65 1.423(11) . ? N43 C64 1.374(12) . ? N43 C62 1.433(12) . ? N43 C60 1.487(13) . ? N44 C64 1.354(12) . ? N44 C66 1.411(12) . ? N44 C63 1.486(12) . ? N45 C67 1.235(11) . ? N45 C65 1.471(11) . ? N45 C68 1.477(11) . ? N46 C67 1.397(11) . ? N46 C71 1.419(8) . ? N46 C69 1.460(11) . ? N47 C70 1.304(12) . ? N47 C68 1.427(12) . ? N47 C66 1.440(12) . ? N48 C70 1.367(11) . ? N48 C69 1.471(11) . ? N48 C72 1.471(9) . ? N49 C73 1.337(13) . ? N49 C107 1.441(12) . ? N49 C74 1.514(18) . ? N50 C75 1.360(19) . ? N50 C77 1.468(16) . ? N50 C73 1.506(15) . ? N51 C76 1.29(2) . ? N51 C74 1.299(18) . ? N51 C108 1.434(13) . ? N52 C76 1.24(2) . ? N52 C78 1.422(14) . ? N52 C75 1.581(19) . ? N53 C79 1.341(13) . ? N53 C77 1.431(16) . ? N53 C80 1.508(15) . ? N54 C79 1.370(13) . ? N54 C81 1.409(14) . ? N54 C83 1.411(13) . ? N55 C82 1.400(13) . ? N55 C78 1.450(14) . ? N55 C80 1.485(15) . ? N56 C82 1.371(11) . ? N56 C84 1.429(12) . ? N56 C81 1.483(14) . ? N57 C85 1.242(14) . ? N57 C83 1.407(14) . ? N57 C86 1.500(12) . ? N58 C85 1.289(14) . ? N58 C89 1.396(19) . ? N58 C87 1.503(13) . ? N59 C88 1.403(12) . ? N59 C86 1.410(12) . ? N59 C84 1.410(12) . ? N60 C88 1.349(12) . ? N60 C90 1.392(13) . ? N60 C87 1.484(13) . ? N61 C91 1.368(16) . ? N61 C89 1.459(19) . ? N61 C92 1.552(16) . ? N62 C93 1.299(17) . ? N62 C95 1.487(17) . ? N62 C91 1.617(17) . ? N63 C94 1.311(13) . ? N63 C92 1.465(16) . ? N63 C90 1.484(13) . ? N64 C94 1.307(13) . ? N64 C96 1.339(14) . ? N64 C93 1.523(17) . ? N65 C98 1.397(18) . ? N65 C95 1.420(16) . ? N65 C97 1.445(13) . ? N66 C97 1.346(13) . ? N66 C101 1.432(13) . ? N66 C99 1.487(17) . ? N67 C98 1.352(18) . ? N67 C96 1.518(15) . ? N67 C100 1.530(18) . ? N68 C100 1.414(17) . ? N68 C102 1.485(19) . ? N68 C99 1.528(17) . ? N69 C103 1.292(12) . ? N69 C101 1.464(13) . ? N69 C104 1.527(13) . ? N70 C103 1.378(12) . ? N70 C107 1.423(12) . ? N70 C105 1.426(12) . ? N71 C106 1.289(13) . ? N71 C102 1.380(19) . ? N71 C104 1.455(13) . ? N72 C106 1.258(13) . ? N72 C108 1.430(13) . ? N72 C105 1.435(12) . ? N73 C109 1.352(10) . ? N73 C143 1.418(9) . ? N73 C110 1.438(11) . ? N74 C111 1.333(10) . ? N74 C109 1.449(10) . ? N74 C113 1.467(11) . ? N75 C112 1.364(10) . ? N75 C144 1.440(10) . ? N75 C110 1.445(11) . ? N76 C112 1.312(10) . ? N76 C114 1.472(10) . ? N76 C111 1.526(10) . ? N77 C115 1.385(10) . ? N77 C116 1.430(11) . ? N77 C113 1.468(11) . ? N78 C115 1.356(10) . ? N78 C119 1.436(10) . ? N78 C117 1.457(10) . ? N79 C118 1.376(10) . ? N79 C114 1.419(10) . ? N79 C116 1.523(11) . ? N80 C118 1.352(10) . ? N80 C117 1.385(10) . ? N80 C120 1.458(9) . ? N81 C121 1.319(10) . ? N81 C119 1.473(10) . ? N81 C122 1.525(9) . ? N82 C123 1.406(8) . ? N82 C121 1.410(9) . ? N82 C125 1.413(12) . ? N83 C124 1.325(11) . ? N83 C122 1.396(9) . ? N83 C120 1.470(9) . ? N84 C124 1.359(11) . ? N84 C126 1.460(10) . ? N84 C123 1.465(8) . ? N85 C127 1.400(9) . ? N85 C125 1.440(11) . ? N85 C128 1.494(10) . ? N86 C127 1.348(9) . ? N86 C129 1.401(10) . ? N86 C131 1.472(10) . ? N87 C130 1.286(12) . ? N87 C128 1.433(10) . ? N87 C126 1.463(9) . ? N88 C130 1.351(12) . ? N88 C132 1.445(10) . ? N88 C129 1.483(10) . ? N89 C133 1.377(11) . ? N89 C131 1.433(10) . ? N89 C134 1.445(10) . ? N90 C133 1.353(11) . ? N90 C135 1.387(10) . ? N90 C137 1.473(10) . ? N91 C136 1.278(10) . ? N91 C134 1.462(10) . ? N91 C132 1.473(10) . ? N92 C136 1.418(10) . ? N92 C138 1.446(11) . ? N92 C135 1.488(10) . ? N93 C139 1.379(11) . ? N93 C140 1.441(8) . ? N93 C137 1.455(10) . ? N94 C139 1.308(11) . ? N94 C141 1.423(8) . ? N94 C143 1.462(10) . ? N95 C138 1.358(12) . ? N95 C140 1.395(8) . ? N95 C142 1.465(10) . ? N96 C142 1.339(10) . ? N96 C144 1.418(10) . ? N96 C141 1.488(8) . ? N97 C145 1.198(12) . ? N97 C146 1.327(14) . ? N97 C179 1.409(15) . ? N98 C147 1.391(13) . ? N98 C149 1.429(9) . ? N98 C145 1.450(12) . ? N99 C148 1.327(16) . ? N99 C146 1.461(14) . ? N99 C180 1.570(16) . ? N100 C147 1.400(13) . ? N100 C150 1.482(12) . ? N100 C148 1.510(16) . ? N101 C151 1.366(9) . ? N101 C152 1.411(9) . ? N101 C149 1.487(9) . ? N102 C151 1.361(9) . ? N102 C155 1.386(9) . ? N102 C153 1.455(9) . ? N103 C154 1.375(10) . ? N103 C152 1.432(9) . ? N103 C150 1.438(12) . ? N104 C154 1.330(10) . ? N104 C153 1.419(9) . ? N104 C156 1.518(10) . ? N105 C157 1.346(10) . ? N105 C155 1.449(9) . ? N105 C158 1.466(10) . ? N106 C157 1.383(10) . ? N106 C159 1.441(10) . ? N106 C161 1.440(10) . ? N107 C160 1.319(10) . ? N107 C158 1.411(10) . ? N107 C156 1.445(9) . ? N108 C160 1.407(10) . ? N108 C159 1.416(10) . ? N108 C162 1.454(12) . ? N109 C163 1.317(10) . ? N109 C164 1.461(10) . ? N109 C161 1.503(10) . ? N110 C163 1.344(10) . ? N110 C167 1.415(10) . ? N110 C165 1.457(10) . ? N111 C166 1.370(10) . ? N111 C164 1.392(10) . ? N111 C162 1.476(12) . ? N112 C165 1.411(10) . ? N112 C166 1.416(10) . ? N112 C168 1.424(10) . ? N113 C169 1.330(10) . ? N113 C170 1.422(9) . ? N113 C167 1.477(10) . ? N114 C169 1.399(10) . ? N114 C171 1.413(8) . ? N114 C173 1.444(12) . ? N115 C168 1.389(10) . ? N115 C172 1.411(9) . ? N115 C170 1.445(9) . ? N116 C172 1.338(9) . ? N116 C171 1.441(8) . ? N116 C174 1.471(9) . ? N117 C175 1.433(11) . ? N117 C173 1.439(12) . ? N117 C176 1.450(11) . ? N118 C175 1.377(11) . ? N118 C179 1.385(15) . ? N118 C177 1.436(11) . ? N119 C174 1.383(9) . ? N119 C178 1.402(10) . ? N119 C176 1.465(10) . ? N120 C178 1.320(10) . ? N120 C180 1.333(16) . ? N120 C177 1.435(11) . ? C2 C3 1.535(12) . ? C2 H2 1.0000 . ? C3 H3 1.0000 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C8 H8 1.0000 . ? C15 H15 1.0000 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C20 C21 1.502(12) . ? C20 H20 1.0000 . ? C21 H21 1.0000 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C26 H26 1.0000 . ? C33 H33 1.0000 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C38 C39 1.543(12) . ? C38 H38 1.0000 . ? C39 H39 1.0000 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C44 C45 1.558(13) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C50 C51 1.548(12) . ? C50 H50 1.0000 . ? C51 H51 1.0000 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C56 C57 1.562(12) . ? C56 H56 1.0000 . ? C57 H57 1.0000 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C62 C63 1.625(12) . ? C62 H62 1.0000 . ? C63 H63 1.0000 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C68 C69 1.544(11) . ? C68 H68 1.0000 . ? C69 H69 1.0000 . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C74 C75 1.54(3) . ? C74 H74 1.0000 . ? C75 H75 1.0000 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C80 C81 1.49(3) . ? C80 H80 1.0000 . ? C81 H81 1.0000 . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C86 C87 1.562(18) . ? C86 H86 1.0000 . ? C87 H87 1.0000 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C92 C93 1.54(2) . ? C92 H92 1.0000 . ? C93 H93 1.0000 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C98 C99 1.59(2) . ? C98 H98 1.0000 . ? C99 H99 1.0000 . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C104 C105 1.435(19) . ? C104 H104 1.0000 . ? C105 H105 1.0000 . ? C107 H10E 0.9900 . ? C107 H10F 0.9900 . ? C108 H10G 0.9900 . ? C108 H10H 0.9900 . ? C110 C111 1.536(15) . ? C110 H110 1.0000 . ? C111 H111 1.0000 . ? C113 H11C 0.9900 . ? C113 H11D 0.9900 . ? C114 H11E 0.9900 . ? C114 H11F 0.9900 . ? C116 C117 1.532(16) . ? C116 H116 1.0000 . ? C117 H117 1.0000 . ? C119 H11G 0.9900 . ? C119 H11H 0.9900 . ? C120 H12C 0.9900 . ? C120 H12D 0.9900 . ? C122 C123 1.551(13) . ? C122 H122 1.0000 . ? C123 H123 1.0000 . ? C125 H12E 0.9900 . ? C125 H12F 0.9900 . ? C126 H12G 0.9900 . ? C126 H12H 0.9900 . ? C128 C129 1.533(14) . ? C128 H128 1.0000 . ? C129 H129 1.0000 . ? C131 H13A 0.9900 . ? C131 H13B 0.9900 . ? C132 H13C 0.9900 . ? C132 H13D 0.9900 . ? C134 C135 1.525(14) . ? C134 H134 1.0000 . ? C135 H135 1.0000 . ? C137 H13E 0.9900 . ? C137 H13F 0.9900 . ? C138 H13G 0.9900 . ? C138 H13H 0.9900 . ? C140 C141 1.569(12) . ? C140 H140 1.0000 . ? C141 H141 1.0000 . ? C143 H14A 0.9900 . ? C143 H14B 0.9900 . ? C144 H14C 0.9900 . ? C144 H14D 0.9900 . ? C146 C147 1.697(19) . ? C146 H146 1.0000 . ? C147 H147 1.0000 . ? C149 H14E 0.9900 . ? C149 H14F 0.9900 . ? C150 H15A 0.9900 . ? C150 H15B 0.9900 . ? C152 C153 1.543(13) . ? C152 H152 1.0000 . ? C153 H153 1.0000 . ? C155 H15C 0.9900 . ? C155 H15D 0.9900 . ? C156 H15E 0.9900 . ? C156 H15F 0.9900 . ? C158 C159 1.614(14) . ? C158 H158 1.0000 . ? C159 H159 1.0000 . ? C161 H16A 0.9900 . ? C161 H16B 0.9900 . ? C162 H16C 0.9900 . ? C162 H16D 0.9900 . ? C164 C165 1.604(14) . ? C164 H164 1.0000 . ? C165 H165 1.0000 . ? C167 H16E 0.9900 . ? C167 H16F 0.9900 . ? C168 H16G 0.9900 . ? C168 H16H 0.9900 . ? C170 C171 1.550(13) . ? C170 H170 1.0000 . ? C171 H171 1.0000 . ? C173 H17C 0.9900 . ? C173 H17D 0.9900 . ? C174 H17E 0.9900 . ? C174 H17F 0.9900 . ? C176 C177 1.528(14) . ? C176 H176 1.0000 . ? C177 H177 1.0000 . ? C179 H17G 0.9900 . ? C179 H17H 0.9900 . ? C180 H18C 0.9900 . ? C180 H18D 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 115.7(7) . . ? C1 N1 C35 118.9(7) . . ? C2 N1 C35 125.3(7) . . ? C5 N2 C1 120.6(7) . . ? C5 N2 C3 126.7(7) . . ? C1 N2 C3 110.2(6) . . ? C4 N3 C36 123.0(7) . . ? C4 N3 C2 109.4(7) . . ? C36 N3 C2 121.6(7) . . ? C4 N4 C3 112.7(7) . . ? C4 N4 C6 121.6(7) . . ? C3 N4 C6 125.7(7) . . ? C7 N5 C8 113.6(7) . . ? C7 N5 C5 121.2(7) . . ? C8 N5 C5 124.0(8) . . ? C7 N6 C9 111.3(7) . . ? C7 N6 C11 122.4(7) . . ? C9 N6 C11 124.3(7) . . ? N6 C9 N8 113.3(7) . . ? N6 C9 C8 103.9(7) . . ? N8 C9 C8 99.5(7) . . ? N6 C9 H9 113.0 . . ? N8 C9 H9 113.0 . . ? C8 C9 H9 113.0 . . ? N9 C11 N6 112.9(7) . . ? N9 C11 H11A 109.0 . . ? N6 C11 H11A 109.0 . . ? N9 C11 H11B 109.0 . . ? N6 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? N11 C12 N8 112.0(6) . . ? N11 C12 H12A 109.2 . . ? N8 C12 H12A 109.2 . . ? N11 C12 H12B 109.2 . . ? N8 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? N9 C14 N11 112.0(6) . . ? N9 C14 C15 104.5(6) . . ? N11 C14 C15 102.1(6) . . ? N9 C14 H14 112.5 . . ? N11 C14 H14 112.5 . . ? C15 C14 H14 112.5 . . ? C8 N7 C10 110.4(7) . . ? C8 N7 C6 126.5(8) . . ? C10 N7 C6 120.3(7) . . ? C10 N8 C12 124.0(7) . . ? C10 N8 C9 114.8(7) . . ? C12 N8 C9 121.0(7) . . ? C13 N9 C14 111.7(7) . . ? C13 N9 C11 122.1(7) . . ? C14 N9 C11 126.2(7) . . ? C13 N10 C17 118.5(7) . . ? C13 N10 C15 113.0(7) . . ? C17 N10 C15 124.2(7) . . ? C16 N11 C12 123.6(7) . . ? C16 N11 C14 111.5(6) . . ? C12 N11 C14 120.5(6) . . ? C16 N12 C18 125.0(7) . . ? C16 N12 C15 110.5(7) . . ? C18 N12 C15 124.1(7) . . ? C19 N13 C20 114.9(7) . . ? C19 N13 C17 120.9(7) . . ? C20 N13 C17 124.1(7) . . ? C23 N14 C19 120.4(7) . . ? C23 N14 C21 126.2(7) . . ? C19 N14 C21 109.9(7) . . ? C22 N15 C20 108.8(6) . . ? C22 N15 C18 120.3(7) . . ? C20 N15 C18 124.8(7) . . ? C22 N16 C21 113.0(7) . . ? C22 N16 C24 122.3(7) . . ? C21 N16 C24 124.6(7) . . ? C25 N17 C26 113.1(7) . . ? C25 N17 C23 121.3(7) . . ? C26 N17 C23 124.3(7) . . ? C25 N18 C27 111.0(6) . . ? C25 N18 C29 122.2(7) . . ? C27 N18 C29 125.5(7) . . ? C26 N19 C28 111.4(7) . . ? C26 N19 C24 124.7(7) . . ? C28 N19 C24 120.1(7) . . ? C28 N20 C30 122.9(7) . . ? C28 N20 C27 113.4(7) . . ? C30 N20 C27 123.6(7) . . ? N18 C27 N20 114.5(7) . . ? N18 C27 C26 107.0(7) . . ? N20 C27 C26 101.5(7) . . ? N18 C27 H27 111.1 . . ? N20 C27 H27 111.1 . . ? C26 C27 H27 111.1 . . ? N20 C30 N23 114.2(7) . . ? N20 C30 H30A 108.7 . . ? N23 C30 H30A 108.7 . . ? N20 C30 H30B 108.7 . . ? N23 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? N21 C32 N23 111.2(6) . . ? N21 C32 C33 103.4(6) . . ? N23 C32 C33 104.0(6) . . ? N21 C32 H32 112.5 . . ? N23 C32 H32 112.5 . . ? C33 C32 H32 112.5 . . ? N21 C29 N18 113.2(7) . . ? N21 C29 H29A 108.9 . . ? N18 C29 H29A 108.9 . . ? N21 C29 H29B 108.9 . . ? N18 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? C31 N21 C29 121.2(7) . . ? C31 N21 C32 113.3(7) . . ? C29 N21 C32 125.5(7) . . ? C31 N22 C33 113.1(7) . . ? C31 N22 C35 118.2(7) . . ? C33 N22 C35 124.9(7) . . ? C34 N23 C30 122.3(7) . . ? C34 N23 C32 110.9(7) . . ? C30 N23 C32 123.0(7) . . ? C34 N24 C33 112.5(7) . . ? C34 N24 C36 124.8(7) . . ? C33 N24 C36 122.4(7) . . ? C37 N25 C71 123.9(7) . . ? C37 N25 C38 112.8(7) . . ? C71 N25 C38 121.9(6) . . ? C37 N26 C41 122.5(8) . . ? C37 N26 C39 111.4(7) . . ? C41 N26 C39 126.1(7) . . ? C40 N27 C72 122.6(7) . . ? C40 N27 C38 110.3(7) . . ? C72 N27 C38 122.2(6) . . ? C40 N28 C39 112.9(8) . . ? C40 N28 C42 121.4(8) . . ? C39 N28 C42 124.8(8) . . ? C43 N29 C41 119.6(7) . . ? C43 N29 C44 110.8(7) . . ? C41 N29 C44 126.7(8) . . ? C43 N30 C45 114.6(7) . . ? C43 N30 C47 123.6(8) . . ? C45 N30 C47 121.4(7) . . ? C46 N31 C42 124.4(8) . . ? C46 N31 C44 113.1(7) . . ? C42 N31 C44 122.4(8) . . ? C46 N32 C45 114.6(7) . . ? C46 N32 C48 121.6(8) . . ? C45 N32 C48 119.6(7) . . ? C49 N33 C47 124.4(7) . . ? C49 N33 C50 112.4(7) . . ? C47 N33 C50 119.5(7) . . ? C49 N34 C53 125.3(8) . . ? C49 N34 C51 107.3(7) . . ? C53 N34 C51 127.2(7) . . ? C52 N35 C48 127.2(8) . . ? C52 N35 C50 110.5(7) . . ? C48 N35 C50 122.2(7) . . ? C52 N36 C54 123.2(7) . . ? C52 N36 C51 110.0(7) . . ? C54 N36 C51 122.5(7) . . ? C55 N37 C53 123.7(8) . . ? C55 N37 C56 112.4(7) . . ? C53 N37 C56 123.3(7) . . ? C55 N38 C59 122.6(8) . . ? C55 N38 C57 113.1(8) . . ? C59 N38 C57 124.3(7) . . ? C58 N39 C54 122.4(8) . . ? C58 N39 C56 112.2(7) . . ? C54 N39 C56 121.5(7) . . ? C60 N40 C58 121.3(8) . . ? C60 N40 C57 125.9(8) . . ? C58 N40 C57 112.2(8) . . ? C61 N41 C59 123.9(7) . . ? C61 N41 C62 111.0(7) . . ? C59 N41 C62 121.2(7) . . ? C61 N42 C63 114.1(7) . . ? C61 N42 C65 122.1(8) . . ? C63 N42 C65 123.2(7) . . ? C64 N43 C62 115.3(8) . . ? C64 N43 C60 122.2(8) . . ? C62 N43 C60 122.1(8) . . ? C64 N44 C66 122.6(8) . . ? C64 N44 C63 113.0(7) . . ? C66 N44 C63 120.3(7) . . ? C67 N45 C65 122.8(7) . . ? C67 N45 C68 114.6(7) . . ? C65 N45 C68 119.4(7) . . ? C67 N46 C71 126.9(6) . . ? C67 N46 C69 106.5(7) . . ? C71 N46 C69 126.7(6) . . ? C70 N47 C68 113.0(8) . . ? C70 N47 C66 124.8(8) . . ? C68 N47 C66 121.9(8) . . ? C70 N48 C69 109.8(7) . . ? C70 N48 C72 122.9(6) . . ? C69 N48 C72 123.0(6) . . ? C73 N49 C107 122.2(9) . . ? C73 N49 C74 109.8(9) . . ? C107 N49 C74 121.2(9) . . ? C75 N50 C77 132.6(14) . . ? C75 N50 C73 109.5(10) . . ? C77 N50 C73 117.1(12) . . ? C76 N51 C74 114.2(12) . . ? C76 N51 C108 122.0(11) . . ? C74 N51 C108 123.7(11) . . ? C76 N52 C78 126.3(12) . . ? C76 N52 C75 101.1(11) . . ? C78 N52 C75 130.6(11) . . ? C79 N53 C77 118.5(11) . . ? C79 N53 C80 103.4(10) . . ? C77 N53 C80 135.2(14) . . ? C79 N54 C81 117.8(9) . . ? C79 N54 C83 119.7(10) . . ? C81 N54 C83 122.5(11) . . ? C82 N55 C78 117.3(10) . . ? C82 N55 C80 110.9(10) . . ? C78 N55 C80 131.8(12) . . ? C82 N56 C84 123.0(8) . . ? C82 N56 C81 106.8(8) . . ? C84 N56 C81 121.3(10) . . ? C85 N57 C83 123.6(10) . . ? C85 N57 C86 105.7(8) . . ? C83 N57 C86 127.4(9) . . ? C85 N58 C89 132.9(10) . . ? C85 N58 C87 110.4(9) . . ? C89 N58 C87 116.3(10) . . ? C88 N59 C86 114.5(7) . . ? C88 N59 C84 125.9(8) . . ? C86 N59 C84 119.5(8) . . ? C88 N60 C90 122.4(7) . . ? C88 N60 C87 107.5(7) . . ? C90 N60 C87 126.2(8) . . ? C91 N61 C89 123.7(10) . . ? C91 N61 C92 110.1(9) . . ? C89 N61 C92 123.1(10) . . ? C93 N62 C95 136.9(14) . . ? C93 N62 C91 111.1(11) . . ? C95 N62 C91 109.6(10) . . ? C94 N63 C92 114.1(9) . . ? C94 N63 C90 123.1(8) . . ? C92 N63 C90 121.3(8) . . ? C94 N64 C96 124.8(9) . . ? C94 N64 C93 110.6(9) . . ? C96 N64 C93 124.6(9) . . ? C98 N65 C95 130.1(10) . . ? C98 N65 C97 112.0(9) . . ? C95 N65 C97 117.9(9) . . ? C97 N66 C101 121.3(9) . . ? C97 N66 C99 115.6(8) . . ? C101 N66 C99 122.0(9) . . ? C98 N67 C96 130.0(11) . . ? C98 N67 C100 115.4(10) . . ? C96 N67 C100 114.2(10) . . ? C100 N68 C102 122.7(10) . . ? C100 N68 C99 110.1(9) . . ? C102 N68 C99 124.0(10) . . ? C103 N69 C101 124.7(8) . . ? C103 N69 C104 108.7(7) . . ? C101 N69 C104 123.6(7) . . ? C103 N70 C107 125.0(8) . . ? C103 N70 C105 113.3(7) . . ? C107 N70 C105 121.6(8) . . ? C106 N71 C102 131.4(10) . . ? C106 N71 C104 107.8(9) . . ? C102 N71 C104 120.2(10) . . ? C106 N72 C108 124.3(9) . . ? C106 N72 C105 102.3(8) . . ? C108 N72 C105 129.4(9) . . ? C109 N73 C143 124.9(6) . . ? C109 N73 C110 114.6(6) . . ? C143 N73 C110 120.5(6) . . ? C111 N74 C109 114.2(6) . . ? C111 N74 C113 128.9(7) . . ? C109 N74 C113 116.4(6) . . ? C112 N75 C144 121.1(6) . . ? C112 N75 C110 113.3(6) . . ? C144 N75 C110 123.3(6) . . ? C112 N76 C114 123.8(6) . . ? C112 N76 C111 115.1(6) . . ? C114 N76 C111 119.9(6) . . ? C115 N77 C116 112.5(6) . . ? C115 N77 C113 125.3(6) . . ? C116 N77 C113 120.2(7) . . ? C115 N78 C119 119.1(6) . . ? C115 N78 C117 115.0(6) . . ? C119 N78 C117 123.4(6) . . ? C118 N79 C114 121.0(7) . . ? C118 N79 C116 110.3(6) . . ? C114 N79 C116 128.5(7) . . ? C118 N80 C117 116.0(6) . . ? C118 N80 C120 122.5(6) . . ? C117 N80 C120 120.4(6) . . ? C121 N81 C119 124.5(6) . . ? C121 N81 C122 111.9(6) . . ? C119 N81 C122 120.8(5) . . ? C123 N82 C121 112.0(5) . . ? C123 N82 C125 125.6(6) . . ? C121 N82 C125 122.3(6) . . ? C124 N83 C122 111.5(6) . . ? C124 N83 C120 125.7(6) . . ? C122 N83 C120 121.8(6) . . ? C124 N84 C126 126.2(6) . . ? C124 N84 C123 109.2(6) . . ? C126 N84 C123 120.9(5) . . ? C127 N85 C125 123.9(6) . . ? C127 N85 C128 108.0(5) . . ? C125 N85 C128 126.9(6) . . ? C127 N86 C129 114.7(6) . . ? C127 N86 C131 121.6(6) . . ? C129 N86 C131 123.7(6) . . ? C130 N87 C128 113.2(6) . . ? C130 N87 C126 123.6(6) . . ? C128 N87 C126 121.2(6) . . ? C130 N88 C132 121.7(6) . . ? C130 N88 C129 111.5(6) . . ? C132 N88 C129 123.2(6) . . ? C133 N89 C131 118.5(6) . . ? C133 N89 C134 112.5(6) . . ? C131 N89 C134 125.0(6) . . ? C133 N90 C135 114.8(6) . . ? C133 N90 C137 119.5(6) . . ? C135 N90 C137 124.3(6) . . ? C136 N91 C134 115.5(6) . . ? C136 N91 C132 123.8(7) . . ? C134 N91 C132 120.6(6) . . ? C136 N92 C138 124.4(6) . . ? C136 N92 C135 108.1(5) . . ? C138 N92 C135 126.1(6) . . ? C139 N93 C140 109.6(6) . . ? C139 N93 C137 124.1(6) . . ? C140 N93 C137 122.3(6) . . ? C139 N94 C141 113.1(6) . . ? C139 N94 C143 124.7(6) . . ? C141 N94 C143 120.9(6) . . ? C138 N95 C140 128.3(6) . . ? C138 N95 C142 122.1(6) . . ? C140 N95 C142 109.3(5) . . ? C142 N96 C144 124.0(6) . . ? C142 N96 C141 112.4(5) . . ? C144 N96 C141 121.0(5) . . ? C145 N97 C146 116.4(9) . . ? C145 N97 C179 139.3(10) . . ? C146 N97 C179 99.7(9) . . ? C147 N98 C149 125.5(6) . . ? C147 N98 C145 114.1(7) . . ? C149 N98 C145 119.9(6) . . ? C148 N99 C146 120.1(9) . . ? C148 N99 C180 120.9(9) . . ? C146 N99 C180 118.9(9) . . ? C147 N100 C150 128.5(8) . . ? C147 N100 C148 104.6(8) . . ? C150 N100 C148 125.5(8) . . ? C151 N101 C152 112.9(5) . . ? C151 N101 C149 124.3(5) . . ? C152 N101 C149 122.8(5) . . ? C151 N102 C155 119.3(6) . . ? C151 N102 C153 111.6(5) . . ? C155 N102 C153 123.4(5) . . ? C154 N103 C152 110.4(6) . . ? C154 N103 C150 120.5(7) . . ? C152 N103 C150 124.4(6) . . ? C154 N104 C153 112.9(6) . . ? C154 N104 C156 123.5(6) . . ? C153 N104 C156 123.6(5) . . ? C157 N105 C155 124.9(6) . . ? C157 N105 C158 112.7(6) . . ? C155 N105 C158 122.1(6) . . ? C157 N106 C159 112.5(7) . . ? C157 N106 C161 118.3(7) . . ? C159 N106 C161 124.8(7) . . ? C160 N107 C158 116.6(6) . . ? C160 N107 C156 120.9(6) . . ? C158 N107 C156 121.7(6) . . ? C160 N108 C159 111.9(6) . . ? C160 N108 C162 119.9(6) . . ? C159 N108 C162 128.1(7) . . ? C163 N109 C164 115.3(6) . . ? C163 N109 C161 122.6(6) . . ? C164 N109 C161 122.0(6) . . ? C163 N110 C167 124.9(6) . . ? C163 N110 C165 112.4(6) . . ? C167 N110 C165 121.8(6) . . ? C166 N111 C164 115.1(7) . . ? C166 N111 C162 114.5(7) . . ? C164 N111 C162 125.2(7) . . ? C165 N112 C166 111.0(6) . . ? C165 N112 C168 125.2(6) . . ? C166 N112 C168 123.6(6) . . ? C169 N113 C170 112.9(6) . . ? C169 N113 C167 125.4(6) . . ? C170 N113 C167 121.6(6) . . ? C169 N114 C171 111.5(5) . . ? C169 N114 C173 120.1(7) . . ? C171 N114 C173 125.8(6) . . ? C168 N115 C172 119.2(6) . . ? C168 N115 C170 123.2(6) . . ? C172 N115 C170 110.9(5) . . ? C172 N116 C171 111.9(5) . . ? C172 N116 C174 124.6(5) . . ? C171 N116 C174 123.5(5) . . ? C175 N117 C173 124.0(7) . . ? C175 N117 C176 107.2(6) . . ? C173 N117 C176 127.2(7) . . ? C175 N118 C179 120.4(8) . . ? C175 N118 C177 112.2(8) . . ? C179 N118 C177 126.8(9) . . ? C174 N119 C178 122.4(6) . . ? C174 N119 C176 124.7(6) . . ? C178 N119 C176 112.6(6) . . ? C178 N120 C180 136.7(9) . . ? C178 N120 C177 111.6(7) . . ? C180 N120 C177 106.0(9) . . ? O1 C1 N1 128.3(7) . . ? O1 C1 N2 126.5(7) . . ? N1 C1 N2 104.9(7) . . ? N1 C2 N3 112.4(7) . . ? N1 C2 C3 103.5(7) . . ? N3 C2 C3 102.7(7) . . ? N1 C2 H2 112.5 . . ? N3 C2 H2 112.5 . . ? C3 C2 H2 112.5 . . ? N4 C3 N2 116.0(7) . . ? N4 C3 C2 105.1(7) . . ? N2 C3 C2 105.4(7) . . ? N4 C3 H3 110.0 . . ? N2 C3 H3 110.0 . . ? C2 C3 H3 110.0 . . ? O2 C4 N4 125.8(7) . . ? O2 C4 N3 125.3(7) . . ? N4 C4 N3 108.8(7) . . ? N2 C5 N5 113.4(7) . . ? N2 C5 H5A 108.9 . . ? N5 C5 H5A 108.9 . . ? N2 C5 H5B 108.9 . . ? N5 C5 H5B 108.9 . . ? H5A C5 H5B 107.7 . . ? N4 C6 N7 112.1(7) . . ? N4 C6 H6A 109.2 . . ? N7 C6 H6A 109.2 . . ? N4 C6 H6B 109.2 . . ? N7 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? O3 C7 N5 127.2(7) . . ? O3 C7 N6 125.3(7) . . ? N5 C7 N6 107.2(7) . . ? N7 C8 N5 115.8(8) . . ? N7 C8 C9 108.6(8) . . ? N5 C8 C9 103.5(7) . . ? N7 C8 H8 109.6 . . ? N5 C8 H8 109.6 . . ? C9 C8 H8 109.6 . . ? O4 C10 N8 130.8(7) . . ? O4 C10 N7 122.6(7) . . ? N8 C10 N7 106.5(7) . . ? O5 C13 N10 128.8(8) . . ? O5 C13 N9 123.7(8) . . ? N10 C13 N9 107.6(8) . . ? N12 C15 N10 115.3(7) . . ? N12 C15 C14 105.8(7) . . ? N10 C15 C14 102.8(6) . . ? N12 C15 H15 110.8 . . ? N10 C15 H15 110.8 . . ? C14 C15 H15 110.8 . . ? O6 C16 N11 125.9(8) . . ? O6 C16 N12 125.0(8) . . ? N11 C16 N12 109.1(7) . . ? N10 C17 N13 112.4(7) . . ? N10 C17 H17A 109.1 . . ? N13 C17 H17A 109.1 . . ? N10 C17 H17B 109.1 . . ? N13 C17 H17B 109.1 . . ? H17A C17 H17B 107.9 . . ? N12 C18 N15 112.6(7) . . ? N12 C18 H18A 109.1 . . ? N15 C18 H18A 109.1 . . ? N12 C18 H18B 109.1 . . ? N15 C18 H18B 109.1 . . ? H18A C18 H18B 107.8 . . ? O7 C19 N13 129.5(7) . . ? O7 C19 N14 124.6(7) . . ? N13 C19 N14 105.5(7) . . ? N15 C20 N13 111.9(7) . . ? N15 C20 C21 106.3(7) . . ? N13 C20 C21 102.9(7) . . ? N15 C20 H20 111.8 . . ? N13 C20 H20 111.8 . . ? C21 C20 H20 111.8 . . ? N14 C21 N16 114.0(7) . . ? N14 C21 C20 106.1(7) . . ? N16 C21 C20 103.0(7) . . ? N14 C21 H21 111.1 . . ? N16 C21 H21 111.1 . . ? C20 C21 H21 111.1 . . ? O8 C22 N16 124.9(7) . . ? O8 C22 N15 127.5(7) . . ? N16 C22 N15 107.5(7) . . ? N14 C23 N17 112.2(7) . . ? N14 C23 H23A 109.2 . . ? N17 C23 H23A 109.2 . . ? N14 C23 H23B 109.2 . . ? N17 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? N16 C24 N19 110.6(7) . . ? N16 C24 H24A 109.5 . . ? N19 C24 H24A 109.5 . . ? N16 C24 H24B 109.5 . . ? N19 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? O9 C25 N17 127.0(7) . . ? O9 C25 N18 125.5(7) . . ? N17 C25 N18 107.1(7) . . ? N19 C26 N17 113.5(7) . . ? N19 C26 C27 106.5(7) . . ? N17 C26 C27 101.8(7) . . ? N19 C26 H26 111.5 . . ? N17 C26 H26 111.5 . . ? C27 C26 H26 111.5 . . ? O10 C28 N20 129.2(7) . . ? O10 C28 N19 123.7(7) . . ? N20 C28 N19 106.9(7) . . ? O11 C31 N21 127.7(8) . . ? O11 C31 N22 126.4(8) . . ? N21 C31 N22 105.8(7) . . ? N22 C33 N24 114.9(7) . . ? N22 C33 C32 104.0(7) . . ? N24 C33 C32 104.2(7) . . ? N22 C33 H33 111.1 . . ? N24 C33 H33 111.1 . . ? C32 C33 H33 111.1 . . ? O12 C34 N24 129.4(7) . . ? O12 C34 N23 123.3(7) . . ? N24 C34 N23 107.2(7) . . ? N1 C35 N22 112.8(7) . . ? N1 C35 H35A 109.0 . . ? N22 C35 H35A 109.0 . . ? N1 C35 H35B 109.0 . . ? N22 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? N24 C36 N3 112.0(7) . . ? N24 C36 H36A 109.2 . . ? N3 C36 H36A 109.2 . . ? N24 C36 H36B 109.2 . . ? N3 C36 H36B 109.2 . . ? H36A C36 H36B 107.9 . . ? O13 C37 N25 125.2(8) . . ? O13 C37 N26 123.6(8) . . ? N25 C37 N26 111.2(8) . . ? N25 C38 N27 112.0(6) . . ? N25 C38 C39 102.2(6) . . ? N27 C38 C39 103.2(7) . . ? N25 C38 H38 112.9 . . ? N27 C38 H38 112.9 . . ? C39 C38 H38 112.9 . . ? N28 C39 N26 115.6(7) . . ? N28 C39 C38 104.5(7) . . ? N26 C39 C38 102.2(7) . . ? N28 C39 H39 111.3 . . ? N26 C39 H39 111.3 . . ? C38 C39 H39 111.3 . . ? O14 C40 N27 122.1(8) . . ? O14 C40 N28 129.4(8) . . ? N27 C40 N28 107.8(8) . . ? N29 C41 N26 114.1(7) . . ? N29 C41 H41A 108.7 . . ? N26 C41 H41A 108.7 . . ? N29 C41 H41B 108.7 . . ? N26 C41 H41B 108.7 . . ? H41A C41 H41B 107.6 . . ? N28 C42 N31 115.2(8) . . ? N28 C42 H42A 108.5 . . ? N31 C42 H42A 108.5 . . ? N28 C42 H42B 108.5 . . ? N31 C42 H42B 108.5 . . ? H42A C42 H42B 107.5 . . ? O15 C43 N30 129.8(7) . . ? O15 C43 N29 121.5(7) . . ? N30 C43 N29 108.7(7) . . ? N29 C44 N31 114.7(8) . . ? N29 C44 C45 102.5(7) . . ? N31 C44 C45 102.9(7) . . ? N29 C44 H44 112.0 . . ? N31 C44 H44 112.0 . . ? C45 C44 H44 112.0 . . ? N30 C45 N32 117.6(7) . . ? N30 C45 C44 102.5(7) . . ? N32 C45 C44 101.7(7) . . ? N30 C45 H45 111.4 . . ? N32 C45 H45 111.4 . . ? C44 C45 H45 111.4 . . ? O16 C46 N32 128.6(8) . . ? O16 C46 N31 124.0(8) . . ? N32 C46 N31 106.9(8) . . ? N33 C47 N30 115.9(7) . . ? N33 C47 H47A 108.3 . . ? N30 C47 H47A 108.3 . . ? N33 C47 H47B 108.3 . . ? N30 C47 H47B 108.3 . . ? H47A C47 H47B 107.4 . . ? N35 C48 N32 114.8(7) . . ? N35 C48 H48A 108.6 . . ? N32 C48 H48A 108.6 . . ? N35 C48 H48B 108.6 . . ? N32 C48 H48B 108.6 . . ? H48A C48 H48B 107.5 . . ? N33 C49 O17 125.4(7) . . ? N33 C49 N34 113.4(8) . . ? O17 C49 N34 121.2(7) . . ? N35 C50 N33 115.8(7) . . ? N35 C50 C51 104.3(7) . . ? N33 C50 C51 99.3(6) . . ? N35 C50 H50 112.2 . . ? N33 C50 H50 112.2 . . ? C51 C50 H50 112.2 . . ? N34 C51 N36 113.8(7) . . ? N34 C51 C50 106.8(7) . . ? N36 C51 C50 101.9(6) . . ? N34 C51 H51 111.3 . . ? N36 C51 H51 111.3 . . ? C50 C51 H51 111.3 . . ? O18 C52 N35 122.2(8) . . ? O18 C52 N36 125.4(8) . . ? N35 C52 N36 112.4(8) . . ? N34 C53 N37 116.7(7) . . ? N34 C53 H53A 108.1 . . ? N37 C53 H53A 108.1 . . ? N34 C53 H53B 108.1 . . ? N37 C53 H53B 108.1 . . ? H53A C53 H53B 107.3 . . ? N39 C54 N36 113.7(8) . . ? N39 C54 H54A 108.8 . . ? N36 C54 H54A 108.8 . . ? N39 C54 H54B 108.8 . . ? N36 C54 H54B 108.8 . . ? H54A C54 H54B 107.7 . . ? O19 C55 N38 127.1(8) . . ? O19 C55 N37 122.2(8) . . ? N38 C55 N37 110.3(8) . . ? N37 C56 N39 114.3(7) . . ? N37 C56 C57 102.6(7) . . ? N39 C56 C57 103.5(7) . . ? N37 C56 H56 111.9 . . ? N39 C56 H56 111.9 . . ? C57 C56 H56 111.9 . . ? N40 C57 N38 116.0(7) . . ? N40 C57 C56 103.5(7) . . ? N38 C57 C56 101.5(7) . . ? N40 C57 H57 111.7 . . ? N38 C57 H57 111.7 . . ? C56 C57 H57 111.7 . . ? O20 C58 N39 124.6(8) . . ? O20 C58 N40 127.2(8) . . ? N39 C58 N40 107.7(8) . . ? N41 C59 N38 113.0(7) . . ? N41 C59 H59A 109.0 . . ? N38 C59 H59A 109.0 . . ? N41 C59 H59B 109.0 . . ? N38 C59 H59B 109.0 . . ? H59A C59 H59B 107.8 . . ? N40 C60 N43 117.1(8) . . ? N40 C60 H60A 108.0 . . ? N43 C60 H60A 108.0 . . ? N40 C60 H60B 108.0 . . ? N43 C60 H60B 108.0 . . ? H60A C60 H60B 107.3 . . ? O21 C61 N42 129.6(8) . . ? O21 C61 N41 119.6(7) . . ? N42 C61 N41 110.8(8) . . ? N43 C62 N41 115.5(7) . . ? N43 C62 C63 101.4(7) . . ? N41 C62 C63 98.8(6) . . ? N43 C62 H62 113.2 . . ? N41 C62 H62 113.2 . . ? C63 C62 H62 113.2 . . ? N42 C63 N44 119.3(7) . . ? N42 C63 C62 103.9(7) . . ? N44 C63 C62 101.6(6) . . ? N42 C63 H63 110.4 . . ? N44 C63 H63 110.4 . . ? C62 C63 H63 110.4 . . ? O22 C64 N44 127.2(8) . . ? O22 C64 N43 124.3(8) . . ? N44 C64 N43 108.2(8) . . ? N42 C65 N45 117.2(7) . . ? N42 C65 H65A 108.0 . . ? N45 C65 H65A 108.0 . . ? N42 C65 H65B 108.0 . . ? N45 C65 H65B 108.0 . . ? H65A C65 H65B 107.2 . . ? N44 C66 N47 115.7(8) . . ? N44 C66 H66A 108.4 . . ? N47 C66 H66A 108.4 . . ? N44 C66 H66B 108.4 . . ? N47 C66 H66B 108.4 . . ? H66A C66 H66B 107.4 . . ? N45 C67 O23 128.0(7) . . ? N45 C67 N46 112.9(7) . . ? O23 C67 N46 119.0(7) . . ? N47 C68 N45 118.6(7) . . ? N47 C68 C69 103.6(7) . . ? N45 C68 C69 99.5(6) . . ? N47 C68 H68 111.3 . . ? N45 C68 H68 111.3 . . ? C69 C68 H68 111.3 . . ? N46 C69 N48 114.6(6) . . ? N46 C69 C68 105.8(6) . . ? N48 C69 C68 101.7(6) . . ? N46 C69 H69 111.4 . . ? N48 C69 H69 111.4 . . ? C68 C69 H69 111.4 . . ? O24 C70 N47 126.3(8) . . ? O24 C70 N48 123.2(8) . . ? N47 C70 N48 110.5(8) . . ? N46 C71 N25 115.9(6) . . ? N46 C71 H71A 108.3 . . ? N25 C71 H71A 108.3 . . ? N46 C71 H71B 108.3 . . ? N25 C71 H71B 108.3 . . ? H71A C71 H71B 107.4 . . ? N27 C72 N48 113.1(6) . . ? N27 C72 H72A 109.0 . . ? N48 C72 H72A 109.0 . . ? N27 C72 H72B 109.0 . . ? N48 C72 H72B 109.0 . . ? H72A C72 H72B 107.8 . . ? O25 C73 N49 127.0(11) . . ? O25 C73 N50 124.5(10) . . ? N49 C73 N50 108.5(9) . . ? N51 C74 N49 115.0(13) . . ? N51 C74 C75 102.6(14) . . ? N49 C74 C75 103.1(13) . . ? N51 C74 H74 111.8 . . ? N49 C74 H74 111.8 . . ? C75 C74 H74 111.8 . . ? N50 C75 C74 107.8(14) . . ? N50 C75 N52 115.6(13) . . ? C74 C75 N52 102.4(13) . . ? N50 C75 H75 110.2 . . ? C74 C75 H75 110.2 . . ? N52 C75 H75 110.2 . . ? N52 C76 N51 118.9(15) . . ? N52 C76 O26 111.9(15) . . ? N51 C76 O26 127.5(16) . . ? N53 C77 N50 107.9(11) . . ? N53 C77 H77A 110.1 . . ? N50 C77 H77A 110.1 . . ? N53 C77 H77B 110.1 . . ? N50 C77 H77B 110.1 . . ? H77A C77 H77B 108.4 . . ? N52 C78 N55 114.0(11) . . ? N52 C78 H78A 108.8 . . ? N55 C78 H78A 108.7 . . ? N52 C78 H78B 108.8 . . ? N55 C78 H78B 108.8 . . ? H78A C78 H78B 107.6 . . ? O27 C79 N53 121.6(10) . . ? O27 C79 N54 128.1(11) . . ? N53 C79 N54 109.6(9) . . ? N55 C80 C81 101.6(12) . . ? N55 C80 N53 113.3(11) . . ? C81 C80 N53 111.6(14) . . ? N55 C80 H80 110.0 . . ? C81 C80 H80 110.0 . . ? N53 C80 H80 110.0 . . ? N54 C81 N56 113.4(11) . . ? N54 C81 C80 96.6(11) . . ? N56 C81 C80 108.3(12) . . ? N54 C81 H81 112.5 . . ? N56 C81 H81 112.5 . . ? C80 C81 H81 112.5 . . ? O28 C82 N56 125.7(9) . . ? O28 C82 N55 123.9(9) . . ? N56 C82 N55 110.3(7) . . ? N57 C83 N54 113.4(10) . . ? N57 C83 H83A 108.9 . . ? N54 C83 H83A 108.9 . . ? N57 C83 H83B 108.9 . . ? N54 C83 H83B 108.9 . . ? H83A C83 H83B 107.7 . . ? N59 C84 N56 109.5(8) . . ? N59 C84 H84A 109.8 . . ? N56 C84 H84A 109.8 . . ? N59 C84 H84B 109.8 . . ? N56 C84 H84B 109.8 . . ? H84A C84 H84B 108.2 . . ? N57 C85 N58 119.6(11) . . ? N57 C85 O29 120.6(11) . . ? N58 C85 O29 119.7(11) . . ? N59 C86 N57 113.3(8) . . ? N59 C86 C87 100.3(9) . . ? N57 C86 C87 106.3(9) . . ? N59 C86 H86 112.1 . . ? N57 C86 H86 112.1 . . ? C87 C86 H86 112.1 . . ? N60 C87 N58 114.1(9) . . ? N60 C87 C86 107.2(9) . . ? N58 C87 C86 97.8(9) . . ? N60 C87 H87 112.3 . . ? N58 C87 H87 112.3 . . ? C86 C87 H87 112.3 . . ? O30 C88 N60 123.2(10) . . ? O30 C88 N59 126.3(9) . . ? N60 C88 N59 110.1(8) . . ? N58 C89 N61 116.2(13) . . ? N58 C89 H89A 108.2 . . ? N61 C89 H89A 108.2 . . ? N58 C89 H89B 108.2 . . ? N61 C89 H89B 108.2 . . ? H89A C89 H89B 107.4 . . ? N60 C90 N63 110.5(8) . . ? N60 C90 H90A 109.6 . . ? N63 C90 H90A 109.6 . . ? N60 C90 H90B 109.6 . . ? N63 C90 H90B 109.6 . . ? H90A C90 H90B 108.1 . . ? O31 C91 N61 131.0(13) . . ? O31 C91 N62 123.8(12) . . ? N61 C91 N62 104.4(10) . . ? N63 C92 C93 101.5(12) . . ? N63 C92 N61 110.5(11) . . ? C93 C92 N61 103.9(11) . . ? N63 C92 H92 113.3 . . ? C93 C92 H92 113.3 . . ? N61 C92 H92 113.3 . . ? N62 C93 N64 114.4(12) . . ? N62 C93 C92 109.5(13) . . ? N64 C93 C92 102.4(12) . . ? N62 C93 H93 110.1 . . ? N64 C93 H93 110.1 . . ? C92 C93 H93 110.1 . . ? O32 C94 N64 123.1(10) . . ? O32 C94 N63 125.8(11) . . ? N64 C94 N63 111.2(9) . . ? N65 C95 N62 109.3(11) . . ? N65 C95 H95A 109.8 . . ? N62 C95 H95A 109.8 . . ? N65 C95 H95B 109.8 . . ? N62 C95 H95B 109.8 . . ? H95A C95 H95B 108.3 . . ? N64 C96 N67 115.6(10) . . ? N64 C96 H96A 108.4 . . ? N67 C96 H96A 108.4 . . ? N64 C96 H96B 108.4 . . ? N67 C96 H96B 108.4 . . ? H96A C96 H96B 107.4 . . ? O33 C97 N66 126.4(11) . . ? O33 C97 N65 127.2(10) . . ? N66 C97 N65 106.2(8) . . ? N67 C98 N65 119.5(14) . . ? N67 C98 C99 104.6(13) . . ? N65 C98 C99 106.5(13) . . ? N67 C98 H98 108.6 . . ? N65 C98 H98 108.6 . . ? C99 C98 H98 108.6 . . ? N66 C99 N68 109.7(11) . . ? N66 C99 C98 99.4(12) . . ? N68 C99 C98 104.1(12) . . ? N66 C99 H99 114.1 . . ? N68 C99 H99 114.1 . . ? C98 C99 H99 114.1 . . ? O34 C100 N68 128.8(14) . . ? O34 C100 N67 127.3(14) . . ? N68 C100 N67 103.8(11) . . ? N66 C101 N69 112.4(8) . . ? N66 C101 H10A 109.1 . . ? N69 C101 H10A 109.1 . . ? N66 C101 H10B 109.1 . . ? N69 C101 H10B 109.1 . . ? H10A C101 H10B 107.8 . . ? N71 C102 N68 116.2(13) . . ? N71 C102 H10C 108.2 . . ? N68 C102 H10C 108.2 . . ? N71 C102 H10D 108.2 . . ? N68 C102 H10D 108.2 . . ? H10C C102 H10D 107.4 . . ? O35 C103 N69 124.6(10) . . ? O35 C103 N70 126.3(9) . . ? N69 C103 N70 108.8(8) . . ? C105 C104 N71 99.7(10) . . ? C105 C104 N69 105.7(10) . . ? N71 C104 N69 112.2(9) . . ? C105 C104 H104 112.8 . . ? N71 C104 H104 112.8 . . ? N69 C104 H104 112.8 . . ? N70 C105 N72 112.4(9) . . ? N70 C105 C104 102.8(10) . . ? N72 C105 C104 111.0(10) . . ? N70 C105 H105 110.1 . . ? N72 C105 H105 110.2 . . ? C104 C105 H105 110.1 . . ? N72 C106 N71 119.2(10) . . ? N72 C106 O36 120.8(10) . . ? N71 C106 O36 119.3(10) . . ? N70 C107 N49 111.7(8) . . ? N70 C107 H10E 109.3 . . ? N49 C107 H10E 109.3 . . ? N70 C107 H10F 109.3 . . ? N49 C107 H10F 109.3 . . ? H10E C107 H10F 107.9 . . ? N72 C108 N51 110.5(9) . . ? N72 C108 H10G 109.5 . . ? N51 C108 H10G 109.5 . . ? N72 C108 H10H 109.5 . . ? N51 C108 H10H 109.5 . . ? H10G C108 H10H 108.1 . . ? O37 C109 N73 126.3(8) . . ? O37 C109 N74 129.6(8) . . ? N73 C109 N74 103.4(6) . . ? N73 C110 N75 116.2(8) . . ? N73 C110 C111 102.0(8) . . ? N75 C110 C111 105.0(8) . . ? N73 C110 H110 111.0 . . ? N75 C110 H110 111.0 . . ? C111 C110 H110 111.0 . . ? N74 C111 N76 114.7(7) . . ? N74 C111 C110 105.6(8) . . ? N76 C111 C110 99.0(7) . . ? N74 C111 H111 112.2 . . ? N76 C111 H111 112.2 . . ? C110 C111 H111 112.2 . . ? O38 C112 N76 126.5(8) . . ? O38 C112 N75 126.5(8) . . ? N76 C112 N75 107.0(7) . . ? N74 C113 N77 114.1(7) . . ? N74 C113 H11C 108.7 . . ? N77 C113 H11C 108.7 . . ? N74 C113 H11D 108.7 . . ? N77 C113 H11D 108.7 . . ? H11C C113 H11D 107.6 . . ? N79 C114 N76 114.9(7) . . ? N79 C114 H11E 108.5 . . ? N76 C114 H11E 108.5 . . ? N79 C114 H11F 108.5 . . ? N76 C114 H11F 108.5 . . ? H11E C114 H11F 107.5 . . ? O39 C115 N78 129.9(8) . . ? O39 C115 N77 124.5(8) . . ? N78 C115 N77 105.6(7) . . ? N77 C116 N79 113.5(8) . . ? N77 C116 C117 105.0(8) . . ? N79 C116 C117 101.7(8) . . ? N77 C116 H116 112.0 . . ? N79 C116 H116 112.0 . . ? C117 C116 H116 112.0 . . ? N80 C117 N78 114.6(7) . . ? N80 C117 C116 104.6(8) . . ? N78 C117 C116 101.1(7) . . ? N80 C117 H117 111.9 . . ? N78 C117 H117 111.9 . . ? C116 C117 H117 111.9 . . ? O40 C118 N80 126.8(8) . . ? O40 C118 N79 125.8(8) . . ? N80 C118 N79 107.2(6) . . ? N78 C119 N81 110.3(6) . . ? N78 C119 H11G 109.6 . . ? N81 C119 H11G 109.6 . . ? N78 C119 H11H 109.6 . . ? N81 C119 H11H 109.6 . . ? H11G C119 H11H 108.1 . . ? N80 C120 N83 111.8(6) . . ? N80 C120 H12C 109.3 . . ? N83 C120 H12C 109.3 . . ? N80 C120 H12D 109.3 . . ? N83 C120 H12D 109.3 . . ? H12C C120 H12D 107.9 . . ? O41 C121 N81 126.2(8) . . ? O41 C121 N82 124.8(8) . . ? N81 C121 N82 109.0(6) . . ? N83 C122 N81 113.2(6) . . ? N83 C122 C123 105.1(6) . . ? N81 C122 C123 100.7(6) . . ? N83 C122 H122 112.3 . . ? N81 C122 H122 112.3 . . ? C123 C122 H122 112.3 . . ? N82 C123 N84 116.4(6) . . ? N82 C123 C122 105.5(6) . . ? N84 C123 C122 102.0(6) . . ? N82 C123 H123 110.8 . . ? N84 C123 H123 110.8 . . ? C122 C123 H123 110.8 . . ? O42 C124 N83 126.6(9) . . ? O42 C124 N84 121.5(8) . . ? N83 C124 N84 111.8(7) . . ? N82 C125 N85 114.7(8) . . ? N82 C125 H12E 108.6 . . ? N85 C125 H12E 108.6 . . ? N82 C125 H12F 108.6 . . ? N85 C125 H12F 108.6 . . ? H12E C125 H12F 107.6 . . ? N84 C126 N87 110.5(6) . . ? N84 C126 H12G 109.6 . . ? N87 C126 H12G 109.6 . . ? N84 C126 H12H 109.6 . . ? N87 C126 H12H 109.6 . . ? H12G C126 H12H 108.1 . . ? O43 C127 N86 129.7(8) . . ? O43 C127 N85 121.2(7) . . ? N86 C127 N85 109.0(6) . . ? N87 C128 N85 112.3(7) . . ? N87 C128 C129 104.5(7) . . ? N85 C128 C129 104.5(7) . . ? N87 C128 H128 111.7 . . ? N85 C128 H128 111.7 . . ? C129 C128 H128 111.7 . . ? N86 C129 N88 113.4(7) . . ? N86 C129 C128 103.6(8) . . ? N88 C129 C128 100.4(7) . . ? N86 C129 H129 112.8 . . ? N88 C129 H129 112.8 . . ? C128 C129 H129 112.8 . . ? O44 C130 N87 126.2(9) . . ? O44 C130 N88 123.7(9) . . ? N87 C130 N88 109.9(8) . . ? N89 C131 N86 114.0(7) . . ? N89 C131 H13A 108.8 . . ? N86 C131 H13A 108.8 . . ? N89 C131 H13B 108.8 . . ? N86 C131 H13B 108.8 . . ? H13A C131 H13B 107.6 . . ? N88 C132 N91 114.4(7) . . ? N88 C132 H13C 108.6 . . ? N91 C132 H13C 108.6 . . ? N88 C132 H13D 108.7 . . ? N91 C132 H13D 108.7 . . ? H13C C132 H13D 107.6 . . ? O45 C133 N90 127.7(9) . . ? O45 C133 N89 126.5(8) . . ? N90 C133 N89 105.6(7) . . ? N89 C134 N91 113.7(7) . . ? N89 C134 C135 102.1(7) . . ? N91 C134 C135 101.9(7) . . ? N89 C134 H134 112.7 . . ? N91 C134 H134 112.7 . . ? C135 C134 H134 112.7 . . ? N90 C135 N92 112.4(7) . . ? N90 C135 C134 104.4(7) . . ? N92 C135 C134 104.7(7) . . ? N90 C135 H135 111.6 . . ? N92 C135 H135 111.6 . . ? C134 C135 H135 111.6 . . ? O46 C136 N91 130.0(8) . . ? O46 C136 N92 120.3(7) . . ? N91 C136 N92 109.6(7) . . ? N93 C137 N90 111.5(7) . . ? N93 C137 H13E 109.3 . . ? N90 C137 H13E 109.3 . . ? N93 C137 H13F 109.3 . . ? N90 C137 H13F 109.3 . . ? H13E C137 H13F 108.0 . . ? N95 C138 N92 113.9(8) . . ? N95 C138 H13G 108.8 . . ? N92 C138 H13G 108.8 . . ? N95 C138 H13H 108.8 . . ? N92 C138 H13H 108.8 . . ? H13G C138 H13H 107.7 . . ? O47 C139 N94 127.6(9) . . ? O47 C139 N93 121.5(9) . . ? N94 C139 N93 110.7(8) . . ? N95 C140 N93 115.9(6) . . ? N95 C140 C141 107.3(6) . . ? N93 C140 C141 103.2(6) . . ? N95 C140 H140 110.0 . . ? N93 C140 H140 110.0 . . ? C141 C140 H140 110.0 . . ? N94 C141 N96 113.5(5) . . ? N94 C141 C140 102.6(6) . . ? N96 C141 C140 101.0(6) . . ? N94 C141 H141 112.9 . . ? N96 C141 H141 112.9 . . ? C140 C141 H141 112.9 . . ? O48 C142 N96 126.6(8) . . ? O48 C142 N95 124.5(8) . . ? N96 C142 N95 108.8(6) . . ? N73 C143 N94 114.3(6) . . ? N73 C143 H14A 108.7 . . ? N94 C143 H14A 108.7 . . ? N73 C143 H14B 108.7 . . ? N94 C143 H14B 108.7 . . ? H14A C143 H14B 107.6 . . ? N96 C144 N75 112.7(7) . . ? N96 C144 H14C 109.1 . . ? N75 C144 H14C 109.1 . . ? N96 C144 H14D 109.1 . . ? N75 C144 H14D 109.1 . . ? H14C C144 H14D 107.8 . . ? O49 C145 N97 125.4(11) . . ? O49 C145 N98 126.2(10) . . ? N97 C145 N98 108.3(9) . . ? N97 C146 N99 123.7(11) . . ? N97 C146 C147 104.7(10) . . ? N99 C146 C147 92.6(9) . . ? N97 C146 H146 111.2 . . ? N99 C146 H146 111.2 . . ? C147 C146 H146 111.2 . . ? N98 C147 N100 114.0(9) . . ? N98 C147 C146 94.4(8) . . ? N100 C147 C146 111.2(9) . . ? N98 C147 H147 112.0 . . ? N100 C147 H147 112.0 . . ? C146 C147 H147 112.0 . . ? N99 C148 O50 139.9(13) . . ? N99 C148 N100 108.7(10) . . ? O50 C148 N100 110.9(11) . . ? N98 C149 N101 113.5(6) . . ? N98 C149 H14E 108.9 . . ? N101 C149 H14E 108.9 . . ? N98 C149 H14F 108.9 . . ? N101 C149 H14F 108.9 . . ? H14E C149 H14F 107.7 . . ? N103 C150 N100 109.8(8) . . ? N103 C150 H15A 109.7 . . ? N100 C150 H15A 109.7 . . ? N103 C150 H15B 109.7 . . ? N100 C150 H15B 109.7 . . ? H15A C150 H15B 108.2 . . ? O51 C151 N102 128.4(7) . . ? O51 C151 N101 123.7(7) . . ? N102 C151 N101 107.9(6) . . ? N101 C152 N103 114.4(6) . . ? N101 C152 C153 104.0(6) . . ? N103 C152 C153 103.1(6) . . ? N101 C152 H152 111.6 . . ? N103 C152 H152 111.6 . . ? C153 C152 H152 111.6 . . ? N104 C153 N102 114.6(6) . . ? N104 C153 C152 103.1(6) . . ? N102 C153 C152 102.2(6) . . ? N104 C153 H153 112.1 . . ? N102 C153 H153 112.1 . . ? C152 C153 H153 112.1 . . ? O52 C154 N104 127.8(8) . . ? O52 C154 N103 123.3(8) . . ? N104 C154 N103 109.0(7) . . ? N102 C155 N105 115.1(6) . . ? N102 C155 H15C 108.5 . . ? N105 C155 H15C 108.5 . . ? N102 C155 H15D 108.5 . . ? N105 C155 H15D 108.5 . . ? H15C C155 H15D 107.5 . . ? N107 C156 N104 116.8(6) . . ? N107 C156 H15E 108.1 . . ? N104 C156 H15E 108.1 . . ? N107 C156 H15F 108.1 . . ? N104 C156 H15F 108.1 . . ? H15E C156 H15F 107.3 . . ? O53 C157 N105 124.2(8) . . ? O53 C157 N106 125.9(8) . . ? N105 C157 N106 109.8(7) . . ? N107 C158 N105 119.1(7) . . ? N107 C158 C159 100.8(7) . . ? N105 C158 C159 102.1(7) . . ? N107 C158 H158 111.3 . . ? N105 C158 H158 111.3 . . ? C159 C158 H158 111.3 . . ? N108 C159 N106 114.7(7) . . ? N108 C159 C158 103.1(7) . . ? N106 C159 C158 102.4(7) . . ? N108 C159 H159 112.0 . . ? N106 C159 H159 112.0 . . ? C158 C159 H159 112.0 . . ? O54 C160 N107 128.6(8) . . ? O54 C160 N108 123.8(7) . . ? N107 C160 N108 107.5(7) . . ? N106 C161 N109 111.3(7) . . ? N106 C161 H16A 109.4 . . ? N109 C161 H16A 109.4 . . ? N106 C161 H16B 109.4 . . ? N109 C161 H16B 109.4 . . ? H16A C161 H16B 108.0 . . ? N108 C162 N111 109.2(8) . . ? N108 C162 H16C 109.8 . . ? N111 C162 H16C 109.8 . . ? N108 C162 H16D 109.8 . . ? N111 C162 H16D 109.8 . . ? H16C C162 H16D 108.3 . . ? O55 C163 N109 124.2(8) . . ? O55 C163 N110 125.6(8) . . ? N109 C163 N110 109.7(7) . . ? N111 C164 N109 115.9(7) . . ? N111 C164 C165 101.7(7) . . ? N109 C164 C165 99.7(7) . . ? N111 C164 H164 112.8 . . ? N109 C164 H164 112.7 . . ? C165 C164 H164 112.7 . . ? N112 C165 N110 117.2(7) . . ? N112 C165 C164 104.5(7) . . ? N110 C165 C164 102.9(7) . . ? N112 C165 H165 110.6 . . ? N110 C165 H165 110.6 . . ? C164 C165 H165 110.6 . . ? O56 C166 N111 129.5(8) . . ? O56 C166 N112 123.3(8) . . ? N111 C166 N112 107.0(6) . . ? N110 C167 N113 116.1(7) . . ? N110 C167 H16E 108.2 . . ? N113 C167 H16E 108.3 . . ? N110 C167 H16F 108.3 . . ? N113 C167 H16F 108.3 . . ? H16E C167 H16F 107.4 . . ? N115 C168 N112 115.5(7) . . ? N115 C168 H16G 108.4 . . ? N112 C168 H16G 108.4 . . ? N115 C168 H16H 108.4 . . ? N112 C168 H16H 108.4 . . ? H16G C168 H16H 107.5 . . ? O57 C169 N113 127.5(8) . . ? O57 C169 N114 124.5(8) . . ? N113 C169 N114 108.0(7) . . ? N113 C170 N115 112.4(6) . . ? N113 C170 C171 103.7(7) . . ? N115 C170 C171 102.0(6) . . ? N113 C170 H170 112.7 . . ? N115 C170 H170 112.7 . . ? C171 C170 H170 112.7 . . ? N114 C171 N116 115.1(5) . . ? N114 C171 C170 102.9(6) . . ? N116 C171 C170 104.7(6) . . ? N114 C171 H171 111.2 . . ? N116 C171 H171 111.2 . . ? C170 C171 H171 111.2 . . ? O58 C172 N116 125.1(7) . . ? O58 C172 N115 126.0(7) . . ? N116 C172 N115 108.7(6) . . ? N114 C173 N117 113.6(8) . . ? N114 C173 H17C 108.9 . . ? N117 C173 H17C 108.9 . . ? N114 C173 H17D 108.9 . . ? N117 C173 H17D 108.8 . . ? H17C C173 H17D 107.7 . . ? N119 C174 N116 116.1(6) . . ? N119 C174 H17E 108.3 . . ? N116 C174 H17E 108.3 . . ? N119 C174 H17F 108.3 . . ? N116 C174 H17F 108.3 . . ? H17E C174 H17F 107.4 . . ? O59 C175 N118 133.7(9) . . ? O59 C175 N117 116.8(8) . . ? N118 C175 N117 109.4(7) . . ? N117 C176 N119 112.9(8) . . ? N117 C176 C177 107.1(8) . . ? N119 C176 C177 100.0(8) . . ? N117 C176 H176 112.0 . . ? N119 C176 H176 112.0 . . ? C177 C176 H176 112.1 . . ? N120 C177 N118 113.9(8) . . ? N120 C177 C176 106.8(9) . . ? N118 C177 C176 103.4(8) . . ? N120 C177 H177 110.8 . . ? N118 C177 H177 110.8 . . ? C176 C177 H177 110.8 . . ? O60 C178 N120 126.3(8) . . ? O60 C178 N119 125.7(8) . . ? N120 C178 N119 108.0(7) . . ? N118 C179 N97 114.9(11) . . ? N118 C179 H17G 108.5 . . ? N97 C179 H17G 108.6 . . ? N118 C179 H17H 108.6 . . ? N97 C179 H17H 108.5 . . ? H17G C179 H17H 107.5 . . ? N120 C180 N99 109.6(11) . . ? N120 C180 H18C 109.8 . . ? N99 C180 H18C 109.8 . . ? N120 C180 H18D 109.7 . . ? N99 C180 H18D 109.8 . . ? H18C C180 H18D 108.2 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.76 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.542 _refine_diff_density_min -1.093 _refine_diff_density_rms 0.186