# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Hua Jiang' _publ_contact_author_email HJIANG@ICCAS.AC.CN _publ_section_title ; Heteromeric double helix formation by cross-hybridization of chloro- and fluoro-substituted quinoline oligoamides ; loop_ _publ_author_name 'Hua Jiang.' 'Quan Gan.' 'Ivan Huc.' 'Fei L.i' 'Guoping Li.' 'Junfeng Xiang.' # Attachment 'qcl8.cif' data_shelxd _database_code_depnum_ccdc_archive 'CCDC 733615' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C120 H120 Cl8 F8 N20 O20' _chemical_formula_weight 2597.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 24.1005(6) _cell_length_b 24.1347(6) _cell_length_c 24.1394(7) _cell_angle_alpha 98.761(2) _cell_angle_beta 105.321(2) _cell_angle_gamma 105.399(2) _cell_volume 12676.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5392 _exptl_absorpt_coefficient_mu 2.345 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56969 _diffrn_reflns_av_R_equivalents 0.0564 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 43.99 _reflns_number_total 16838 _reflns_number_gt 7210 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00000(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 16838 _refine_ls_number_parameters 1310 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.3605 _refine_ls_R_factor_gt 0.2310 _refine_ls_wR_factor_ref 0.5967 _refine_ls_wR_factor_gt 0.5091 _refine_ls_goodness_of_fit_ref 1.958 _refine_ls_restrained_S_all 1.958 _refine_ls_shift/su_max 2.365 _refine_ls_shift/su_mean 0.034 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 Cl10 Cl 0.5495(4) 0.5193(3) 0.1118(4) 0.130(3) Uiso 1 1 d . . . Cl14 Cl 0.8292(4) 0.5771(3) 0.2829(4) 0.138(3) Uiso 1 1 d . . . Cl6 Cl 0.6718(4) 0.7169(3) 0.4235(4) 0.135(3) Uiso 1 1 d . . . Cl2 Cl 0.9502(4) 0.8876(3) 0.4803(4) 0.130(3) Uiso 1 1 d . . . Cl1 Cl 0.9649(4) 0.8789(4) 0.6528(4) 0.146(3) Uiso 1 1 d . . . Cl7 Cl 0.6726(4) 0.6288(3) 0.2446(4) 0.137(3) Uiso 1 1 d . . . Cl8 Cl 0.6490(4) 0.4498(4) 0.2441(4) 0.149(3) Uiso 1 1 d . . . Cl13 Cl 0.7564(4) 0.4518(4) 0.3779(4) 0.150(3) Uiso 1 1 d . . . Cl15 Cl 0.8280(4) 0.7557(4) 0.3711(4) 0.140(3) Uiso 1 1 d . . . Cl11 Cl 0.5437(4) 0.6089(4) 0.2888(4) 0.146(3) Uiso 1 1 d . . . Cl5 Cl 0.7443(4) 0.6226(4) 0.5489(4) 0.149(3) Uiso 1 1 d . . . Cl16 Cl 0.8507(4) 0.7560(4) 0.5501(4) 0.142(3) Uiso 1 1 d . . . Cl9 Cl 0.5355(4) 0.3470(4) 0.1209(4) 0.153(3) Uiso 1 1 d . . . Cl4 Cl 0.8854(4) 0.5757(4) 0.4893(4) 0.152(3) Uiso 1 1 d . . . Cl12 Cl 0.6149(4) 0.5107(4) 0.4242(5) 0.155(3) Uiso 1 1 d . . . Cl3 Cl 0.9570(4) 0.7118(4) 0.3917(4) 0.151(3) Uiso 1 1 d . . . N11 N 0.7901(8) 0.8472(7) 0.4233(9) 0.073(5) Uiso 1 1 d . . . N3 N 0.5346(8) 0.6331(8) 0.1118(9) 0.079(6) Uiso 1 1 d . . . N314 N 0.6403(9) 0.7539(8) 0.5260(10) 0.094(6) Uiso 1 1 d . . . H314 H 0.6593 0.7294 0.5194 0.113 Uiso 1 1 calc R . . O21 O 0.6342(8) 0.4685(7) -0.0565(9) 0.112(6) Uiso 1 1 d . . . N4 N 0.5183(8) 0.6408(8) 0.3961(11) 0.085(6) Uiso 1 1 d . . . N1 N 0.5901(8) 0.4800(9) 0.0138(10) 0.097(7) Uiso 1 1 d . . . H1 H 0.5767 0.4605 0.0371 0.116 Uiso 1 1 calc R . . N13 N 0.6379(8) 0.3349(9) 0.2693(9) 0.087(6) Uiso 1 1 d . . . N14 N 0.7119(8) 0.4651(8) 0.1591(9) 0.078(6) Uiso 1 1 d . . . H14 H 0.7015 0.4889 0.1816 0.093 Uiso 1 1 calc R . . N17 N 0.9817(8) 0.6030(9) 0.3592(9) 0.085(6) Uiso 1 1 d . . . N8 N 0.8609(9) 0.4757(9) 0.2458(10) 0.103(7) Uiso 1 1 d . . . H8 H 0.8422 0.4835 0.2702 0.124 Uiso 1 1 calc R . . N12 N 0.7888(8) 0.8407(8) 0.5318(10) 0.085(6) Uiso 1 1 d . . . H12 H 0.7988 0.8190 0.5071 0.102 Uiso 1 1 calc R . . O3 O 0.4891(7) 0.7539(7) 0.1645(8) 0.102(5) Uiso 1 1 d . . . C45 C 0.7541(9) 0.9335(9) 0.4262(11) 0.070(7) Uiso 1 1 d . . . H45 H 0.7414 0.9613 0.4462 0.084 Uiso 1 1 calc R . . N15 N 0.7100(8) 0.5764(8) 0.1525(9) 0.089(6) Uiso 1 1 d . . . C1 C 0.6816(10) 0.7157(9) 0.1920(11) 0.071(7) Uiso 1 1 d . . . N21 N 0.9647(8) 0.8878(8) 0.3666(10) 0.082(6) Uiso 1 1 d . . . N42 N 0.9095(8) 0.9831(7) 0.5190(9) 0.082(6) Uiso 1 1 d . . . H42 H 0.9202 0.9574 0.5367 0.098 Uiso 1 1 calc R . . O034 O 0.8666(8) 1.0565(7) 0.5328(8) 0.103(5) Uiso 1 1 d . . . N50 N 0.6409(8) 0.7821(8) 0.3345(10) 0.078(6) Uiso 1 1 d . . . N92 N 0.9108(8) 0.9672(8) 0.6275(10) 0.079(6) Uiso 1 1 d . . . N2 N 0.5894(9) 0.3734(9) 0.0343(10) 0.087(6) Uiso 1 1 d . . . C038 C 0.8959(13) 0.5098(11) 0.4911(14) 0.108(9) Uiso 1 1 d . . . N79 N 0.8611(8) 0.7300(8) 0.6656(11) 0.084(6) Uiso 1 1 d . . . C040 C 0.7951(10) 0.8485(10) 0.3718(13) 0.076(7) Uiso 1 1 d . . . C041 C 0.7062(10) 0.6291(10) 0.1505(11) 0.074(7) Uiso 1 1 d . . . O71 O 0.7530(7) 0.9196(7) 0.5419(8) 0.100(5) Uiso 1 1 d . . . C043 C 0.6869(10) 0.6617(10) 0.1914(12) 0.083(7) Uiso 1 1 d . . . C044 C 0.4738(10) 0.7136(10) 0.3687(12) 0.076(7) Uiso 1 1 d . . . O045 O 1.0116(8) 0.8354(7) 0.2483(9) 0.106(6) Uiso 1 1 d . . . O7 O 0.7537(8) 0.6558(7) 0.0230(9) 0.115(6) Uiso 1 1 d . . . N22 N 0.9913(9) 0.7937(9) 0.3233(10) 0.097(7) Uiso 1 1 d . . . H22 H 0.9802 0.8005 0.3540 0.117 Uiso 1 1 calc R . . N9 N 0.8593(9) 0.6655(9) 0.2184(10) 0.090(6) Uiso 1 1 d . . . O20 O 0.9170(8) 0.9996(8) 0.2631(10) 0.112(6) Uiso 1 1 d . . . N10 N 0.8355(8) 0.7655(8) 0.2579(9) 0.081(6) Uiso 1 1 d . . . H10 H 0.8332 0.7352 0.2729 0.097 Uiso 1 1 calc R . . O72 O 0.7446(7) 0.9748(7) 0.3455(8) 0.104(5) Uiso 1 1 d . . . N6 N 0.7182(10) 0.3745(9) 0.4497(11) 0.109(7) Uiso 1 1 d . . . H6 H 0.7077 0.4034 0.4385 0.131 Uiso 1 1 calc R . . O413 O 0.5752(9) 0.3143(8) 0.3405(10) 0.132(7) Uiso 1 1 d . . . N16 N 0.6651(8) 0.7439(8) 0.2341(10) 0.094(6) Uiso 1 1 d . . . H16 H 0.6678 0.7285 0.2642 0.113 Uiso 1 1 calc R . . C055 C 1.0035(11) 0.7383(11) 0.3103(12) 0.088(8) Uiso 1 1 d . . . N43 N 0.7838(9) 0.5495(9) 0.6254(10) 0.100(7) Uiso 1 1 d . . . H43 H 0.7955 0.5610 0.5972 0.120 Uiso 1 1 calc R . . C057 C 1.0261(12) 0.6320(12) 0.2835(13) 0.097(8) Uiso 1 1 d . . . C058 C 0.4662(11) 0.7336(10) 0.2703(13) 0.096(8) Uiso 1 1 d . . . H058 H 0.4538 0.7533 0.2414 0.116 Uiso 1 1 calc R . . O43 O 0.8613(8) 0.8017(8) 0.1803(9) 0.109(6) Uiso 1 1 d . . . C060 C 0.8194(10) 0.8075(10) 0.2842(12) 0.075(7) Uiso 1 1 d . . . O061 O 0.5933(9) 0.7906(8) 0.5885(9) 0.137(7) Uiso 1 1 d . . . C062 C 0.9977(12) 0.6409(11) 0.3300(13) 0.096(8) Uiso 1 1 d . . . O063 O 0.6392(7) 0.8185(7) 0.1982(9) 0.107(6) Uiso 1 1 d . . . C064 C 0.7061(10) 0.4140(10) 0.1733(11) 0.072(7) Uiso 1 1 d . . . O065 O 0.7891(9) 0.8019(8) 0.7853(11) 0.129(7) Uiso 1 1 d . . . C066 C 0.8666(12) 1.0470(11) 0.6468(14) 0.107(9) Uiso 1 1 d . . . H066 H 0.8512 1.0761 0.6344 0.128 Uiso 1 1 calc R . . N5 N 0.6550(8) 0.4360(8) 0.4962(9) 0.095(6) Uiso 1 1 d D . . O5 O 0.7083(9) 0.2153(9) 0.1971(9) 0.134(7) Uiso 1 1 d . . . C069 C 0.7440(10) 0.5726(10) 0.0649(12) 0.087(8) Uiso 1 1 d . . . H069 H 0.7541 0.5523 0.0351 0.104 Uiso 1 1 calc R . . O78 O 0.9235(9) 0.6581(8) 0.6855(9) 0.125(6) Uiso 1 1 d . . . N306 N 0.6764(10) 0.6903(9) 0.5977(10) 0.098(7) Uiso 1 1 d . . . C072 C 0.5264(10) 0.6874(10) 0.1142(11) 0.075(7) Uiso 1 1 d . . . O51 O 0.5595(10) 0.9131(9) 0.3504(11) 0.147(8) Uiso 1 1 d . . . C074 C 0.9310(13) 0.4282(12) 0.4580(15) 0.124(10) Uiso 1 1 d . . . H074 H 0.9496 0.4110 0.4341 0.148 Uiso 1 1 calc R . . C075 C 1.0417(12) 0.6741(12) 0.2561(13) 0.108(9) Uiso 1 1 d . . . H075 H 1.0606 0.6661 0.2283 0.129 Uiso 1 1 calc R . . C076 C 0.6985(11) 0.7444(11) 0.1485(12) 0.095(8) Uiso 1 1 d . . . H076 H 0.6967 0.7824 0.1482 0.114 Uiso 1 1 calc R . . O40 O 0.7855(10) 0.4880(9) 0.6814(12) 0.162(8) Uiso 1 1 d . . . C078 C 0.4574(11) 0.7447(10) 0.3252(12) 0.086(8) Uiso 1 1 d . . . H078 H 0.4400 0.7738 0.3335 0.103 Uiso 1 1 calc R . . C079 C 0.8252(11) 0.7854(10) 0.5959(13) 0.089(8) Uiso 1 1 d . . . O6 O 0.7460(8) 0.4585(7) 0.0806(9) 0.111(6) Uiso 1 1 d . . . C081 C 0.8063(11) 0.7953(10) 0.6966(13) 0.081(7) Uiso 1 1 d . . . O082 O 0.5172(9) 0.6294(8) 0.5420(10) 0.132(7) Uiso 1 1 d . . . C083 C 0.6327(11) 0.3556(11) -0.0450(13) 0.106(9) Uiso 1 1 d . . . H083 H 0.6466 0.3686 -0.0747 0.127 Uiso 1 1 calc R . . C084 C 0.5861(12) 0.3214(12) 0.0399(13) 0.100(8) Uiso 1 1 d . . . C085 C 0.7940(10) 0.8269(9) 0.5864(12) 0.069(7) Uiso 1 1 d . . . C086 C 1.0328(13) 0.5738(13) 0.2737(15) 0.112(9) Uiso 1 1 d . . . N25 N 0.5565(9) 0.5812(9) 0.4822(10) 0.096(7) Uiso 1 1 d . . . H25 H 0.5618 0.5797 0.4482 0.116 Uiso 1 1 calc R . . C088 C 1.0326(11) 0.7300(11) 0.2644(13) 0.105(9) Uiso 1 1 d . . . H088 H 1.0436 0.7581 0.2435 0.126 Uiso 1 1 calc R . . O93 O 0.8506(9) 1.0657(9) 0.7428(10) 0.145(7) Uiso 1 1 d . . . O10 O 0.9836(9) 0.4598(9) 0.3703(10) 0.147(7) Uiso 1 1 d . . . C092 C 0.8708(11) 0.6151(11) 0.2012(12) 0.087(8) Uiso 1 1 d . . . C093 C 0.5544(10) 0.6149(10) 0.0696(12) 0.078(7) Uiso 1 1 d . . . O2 O 0.5819(8) 0.7388(8) -0.0007(9) 0.119(6) Uiso 1 1 d . . . C095 C 0.9397(10) 0.9355(10) 0.4442(12) 0.084(7) Uiso 1 1 d . . . C096 C 0.6268(11) 0.7986(11) 0.3828(13) 0.090(8) Uiso 1 1 d . . . C097 C 0.8710(12) 0.4821(11) 0.5335(13) 0.100(9) Uiso 1 1 d . . . C099 C 0.5610(10) 0.5566(10) 0.0613(12) 0.082(7) Uiso 1 1 d . . . O69 O 0.9066(10) 0.4113(8) 0.2092(10) 0.145(7) Uiso 1 1 d . . . N23 N 0.5089(8) 0.6777(8) 0.2073(10) 0.092(6) Uiso 1 1 d . . . H23 H 0.5212 0.6478 0.2006 0.111 Uiso 1 1 calc R . . C102 C 0.8113(11) 0.8086(10) 0.3391(12) 0.086(8) Uiso 1 1 d . . . C103 C 0.6273(9) 0.4699(9) 0.5217(12) 0.098(8) Uiso 1 1 d D . . C104 C 0.5425(11) 0.7237(11) 0.0794(12) 0.094(8) Uiso 1 1 d . . . H104 H 0.5387 0.7613 0.0842 0.113 Uiso 1 1 calc R . . C105 C 0.7224(11) 0.3189(12) 0.1600(13) 0.102(9) Uiso 1 1 d . . . H105 H 0.7350 0.2914 0.1394 0.122 Uiso 1 1 calc R . . C106 C 0.9380(11) 0.9142(11) 0.6956(13) 0.090(8) Uiso 1 1 d . . . C107 C 0.6411(11) 0.7685(10) 0.4303(13) 0.091(8) Uiso 1 1 d . . . C108 C 0.9584(10) 0.9211(10) 0.2762(12) 0.081(7) Uiso 1 1 d . . . H108 H 0.9629 0.9160 0.2388 0.097 Uiso 1 1 calc R . . C109 C 0.7223(11) 0.6614(10) 0.1065(12) 0.085(8) Uiso 1 1 d . . . N20 N 0.9437(9) 0.5179(9) 0.4197(10) 0.098(7) Uiso 1 1 d . . . H20 H 0.9370 0.5513 0.4204 0.118 Uiso 1 1 calc R . . C111 C 0.5914(12) 0.5025(12) 0.5978(14) 0.115(9) Uiso 1 1 d . . . H111 H 0.5856 0.4976 0.6336 0.138 Uiso 1 1 calc R . . C112 C 0.5134(10) 0.6587(10) 0.3031(12) 0.078(7) Uiso 1 1 d . . . O4 O 0.4418(8) 0.7678(8) 0.4325(10) 0.124(6) Uiso 1 1 d . . . O1 O 0.6511(9) 0.2589(9) -0.0639(11) 0.140(7) Uiso 1 1 d . . . C316 C 0.5875(11) 0.8594(11) 0.4480(13) 0.098(8) Uiso 1 1 d . . . H316 H 0.5698 0.8886 0.4549 0.117 Uiso 1 1 calc R . . C116 C 0.6696(11) 0.3478(11) 0.2303(13) 0.095(8) Uiso 1 1 d . . . C117 C 0.8581(11) 0.5687(11) 0.2331(12) 0.091(8) Uiso 1 1 d . . . C118 C 0.4960(10) 0.6890(9) 0.2606(12) 0.072(7) Uiso 1 1 d . . . C119 C 0.8992(12) 0.5144(13) 0.1682(14) 0.115(9) Uiso 1 1 d . . . H119 H 0.9030 0.4779 0.1543 0.137 Uiso 1 1 calc R . . C120 C 0.9453(11) 0.9336(11) 0.3858(13) 0.085(8) Uiso 1 1 d . . . N100 N 0.8448(10) 0.5041(9) 0.5638(11) 0.103(7) Uiso 1 1 d . . . C122 C 0.7837(11) 0.8915(10) 0.2846(13) 0.093(8) Uiso 1 1 d . . . H122 H 0.7735 0.9197 0.2654 0.112 Uiso 1 1 calc R . . C123 C 0.8999(12) 0.6099(12) 0.1565(14) 0.108(9) Uiso 1 1 d . . . C124 C 0.5835(10) 0.5332(10) 0.0211(12) 0.085(8) Uiso 1 1 d . . . C125 C 0.5682(13) 0.5433(13) 0.5749(14) 0.127(10) Uiso 1 1 d . . . H125 H 0.5501 0.5669 0.5930 0.152 Uiso 1 1 calc R . . C126 C 0.5859(12) 0.8701(11) 0.3361(14) 0.096(8) Uiso 1 1 d . . . N94 N 0.9676(10) 0.8583(10) 0.7696(12) 0.114(8) Uiso 1 1 d . . . H94 H 0.9739 0.8384 0.7404 0.137 Uiso 1 1 calc R . . C128 C 0.7176(10) 0.7153(10) 0.1067(12) 0.087(8) Uiso 1 1 d . . . H128 H 0.7275 0.7340 0.0780 0.104 Uiso 1 1 calc R . . C129 C 0.8289(12) 0.7703(11) 0.6495(14) 0.100(8) Uiso 1 1 d . . . C130 C 0.5108(12) 0.6545(12) 0.4519(14) 0.105(9) Uiso 1 1 d . . . C131 C 0.7315(12) 0.4903(11) 0.1150(13) 0.098(8) Uiso 1 1 d . . . C132 C 0.4661(11) 0.7261(11) 0.4229(13) 0.082(7) Uiso 1 1 d . . . C133 C 0.5827(12) 0.2110(12) 0.0671(14) 0.115(10) Uiso 1 1 d . . . H133 H 0.5827 0.1745 0.0752 0.138 Uiso 1 1 calc R . . O65 O 0.7124(10) 0.3174(11) 0.5108(11) 0.164(8) Uiso 1 1 d . . . O30 O 0.9412(10) 0.6494(9) 0.0859(11) 0.149(7) Uiso 1 1 d . . . C136 C 0.5998(10) 0.8459(10) 0.3889(12) 0.082(7) Uiso 1 1 d . . . O137 O 0.6362(11) 0.4309(10) 0.6626(12) 0.170(9) Uiso 1 1 d . . . C138 C 0.6111(12) 0.3891(11) -0.0071(13) 0.097(8) Uiso 1 1 d . . . C139 C 0.7385(13) 0.5814(12) 0.6999(14) 0.121(10) Uiso 1 1 d . . . H139 H 0.7504 0.5568 0.7233 0.145 Uiso 1 1 calc R . . O777 O 1.0590(10) 0.5686(9) 0.2294(11) 0.150(8) Uiso 1 1 d . . . C141 C 0.9221(12) 0.4896(12) 0.4579(14) 0.106(9) Uiso 1 1 d . . . N7 N 0.8248(11) 0.4038(10) 0.3109(12) 0.113(7) Uiso 1 1 d . . . C143 C 0.7099(13) 0.6114(13) 0.7149(15) 0.117(10) Uiso 1 1 d . . . H143 H 0.7052 0.6103 0.7518 0.141 Uiso 1 1 calc R . . C144 C 0.8897(11) 1.0070(11) 0.6109(13) 0.089(8) Uiso 1 1 d . . . C145 C 0.6940(11) 0.3048(11) 0.2046(12) 0.090(8) Uiso 1 1 d . . . C146 C 0.7423(12) 0.6264(12) 0.0695(14) 0.106(9) Uiso 1 1 d . . . C147 C 0.5704(11) 0.6471(10) 0.0282(12) 0.084(7) Uiso 1 1 d . . . C148 C 0.4844(12) 0.6954(11) 0.4641(14) 0.105(9) Uiso 1 1 d . . . H148 H 0.4785 0.7031 0.5006 0.126 Uiso 1 1 calc R . . C149 C 0.9179(11) 0.9799(11) 0.4660(13) 0.093(8) Uiso 1 1 d . . . C150 C 0.8754(11) 0.5188(11) 0.2140(13) 0.094(8) Uiso 1 1 d . . . C151 C 0.7776(11) 0.8356(11) 0.6807(14) 0.097(8) Uiso 1 1 d . . . H151 H 0.7623 0.8532 0.7076 0.117 Uiso 1 1 calc R . . C152 C 0.6961(12) 0.6537(11) 0.6266(13) 0.090(8) Uiso 1 1 d . . . C153 C 0.8423(11) 0.7361(11) 0.7540(13) 0.104(9) Uiso 1 1 d . . . H153 H 0.8436 0.7195 0.7864 0.125 Uiso 1 1 calc R . . C154 C 0.9087(13) 0.4030(13) 0.4966(14) 0.120(10) Uiso 1 1 d . . . H154 H 0.9130 0.3661 0.4985 0.145 Uiso 1 1 calc R . . C155 C 0.6015(12) 0.8524(11) 0.2936(14) 0.104(9) Uiso 1 1 d . . . H155 H 0.5944 0.8695 0.2615 0.125 Uiso 1 1 calc R . . C156 C 0.9715(13) 0.5072(13) 0.3829(14) 0.110(9) Uiso 1 1 d . . . C157 C 0.6576(11) 0.2434(11) 0.2656(13) 0.105(9) Uiso 1 1 d . . . H157 H 0.6581 0.2115 0.2829 0.126 Uiso 1 1 calc R . . O158 O 0.8949(10) 0.6456(10) 0.7664(12) 0.160(8) Uiso 1 1 d . . . C159 C 0.8156(16) 0.3135(15) 0.3488(17) 0.145(12) Uiso 1 1 d . . . C29 C 0.8997(11) 0.7074(12) 0.1461(13) 0.104(9) Uiso 1 1 d . . . H29 H 0.9088 0.7394 0.1293 0.125 Uiso 1 1 calc R . . C161 C 0.6028(12) 0.5092(11) 0.4879(13) 0.099(8) Uiso 1 1 d . . . C162 C 0.7777(10) 0.8950(9) 0.3388(12) 0.077(7) Uiso 1 1 d . . . C163 C 0.6738(11) 0.4031(11) 0.2159(12) 0.091(8) Uiso 1 1 d . . . C164 C 0.9040(11) 1.0217(11) 0.4306(13) 0.093(8) Uiso 1 1 d . . . H164 H 0.8909 1.0519 0.4460 0.111 Uiso 1 1 calc R . . C165 C 0.9729(10) 0.8858(10) 0.3136(12) 0.074(7) Uiso 1 1 d . . . O166 O 0.9707(11) 0.8663(10) 0.8605(12) 0.168(9) Uiso 1 1 d . . . C167 C 0.8670(11) 0.7157(10) 0.7157(14) 0.086(8) Uiso 1 1 d . . . C168 C 0.5908(11) 0.6223(11) -0.0176(13) 0.102(9) Uiso 1 1 d . . . H168 H 0.6013 0.6449 -0.0435 0.123 Uiso 1 1 calc R . . C169 C 0.9096(10) 1.0172(10) 0.3770(12) 0.089(8) Uiso 1 1 d . . . H169 H 0.8996 1.0438 0.3552 0.107 Uiso 1 1 calc R . . O68 O 0.8733(13) 0.2524(12) 0.3268(13) 0.194(10) Uiso 1 1 d . . . O101 O 0.8642(10) 0.3382(10) 0.5672(11) 0.163(8) Uiso 1 1 d . . . O96 O 1.0048(10) 0.7984(10) 0.8152(12) 0.150(8) Uiso 1 1 d . . . C173 C 0.9304(11) 0.9735(11) 0.3522(13) 0.085(8) Uiso 1 1 d . . . C175 C 0.5485(16) 0.3112(14) 0.3876(17) 0.170(14) Uiso 1 1 d . . . H17A H 0.5283 0.3404 0.3897 0.255 Uiso 1 1 calc R . . H17B H 0.5799 0.3186 0.4245 0.255 Uiso 1 1 calc R . . H17C H 0.5197 0.2725 0.3797 0.255 Uiso 1 1 calc R . . C176 C 0.9122(14) 0.9845(12) 0.2025(16) 0.121(10) Uiso 1 1 d . . . C177 C 0.5626(12) 0.3011(12) 0.0858(14) 0.105(9) Uiso 1 1 d . . . C178 C 0.5879(13) 0.8007(12) 0.0145(14) 0.117(9) Uiso 1 1 d . . . C179 C 0.6076(13) 0.2816(13) 0.0084(15) 0.115(10) Uiso 1 1 d . . . C180 C 0.7279(11) 0.5475(10) 0.1131(12) 0.087(8) Uiso 1 1 d . . . C181 C 0.6943(16) 1.1095(15) 0.3688(17) 0.164(13) Uiso 1 1 d . . . C182 C 0.7294(11) 0.3706(11) 0.1503(12) 0.098(8) Uiso 1 1 d . . . H182 H 0.7522 0.3809 0.1256 0.118 Uiso 1 1 calc R . . C183 C 0.7555(13) 0.5825(12) 0.6441(14) 0.106(9) Uiso 1 1 d . . . C184 C 0.7285(12) 0.6203(11) 0.6133(13) 0.096(8) Uiso 1 1 d . . . C185 C 0.7474(14) 0.3556(13) 0.4172(15) 0.120(10) Uiso 1 1 d . . . C186 C 0.4688(19) 0.1287(17) 0.220(2) 0.163(13) Uiso 1 1 d . . . C187 C 0.5777(12) 0.5435(12) 0.5107(13) 0.097(8) Uiso 1 1 d . . . O80 O 0.4947(10) 0.1845(9) 0.2016(11) 0.141(7) Uiso 1 1 d . . . C189 C 0.6671(17) 0.2747(17) -0.116(2) 0.175(14) Uiso 1 1 d D . . C190 C 0.5950(12) 0.5680(12) -0.0240(14) 0.111(9) Uiso 1 1 d . . . H190 H 0.6049 0.5516 -0.0560 0.133 Uiso 1 1 calc R . . C191 C 0.6301(15) 0.2994(15) -0.0319(17) 0.136(11) Uiso 1 1 d . . . C192 C 0.9860(11) 0.6984(11) 0.3405(13) 0.094(8) Uiso 1 1 d . . . C193 C 1.0146(13) 0.5363(14) 0.3043(15) 0.128(11) Uiso 1 1 d . . . H193 H 1.0178 0.4986 0.2958 0.154 Uiso 1 1 calc R . . C194 C 0.9516(17) 0.6105(16) 0.6875(19) 0.189(15) Uiso 1 1 d . . . H19A H 0.9693 0.6075 0.6563 0.283 Uiso 1 1 calc R . . H19B H 0.9212 0.5735 0.6825 0.283 Uiso 1 1 calc R . . H19C H 0.9827 0.6195 0.7250 0.283 Uiso 1 1 calc R . . C195 C 0.8745(15) 0.3350(14) 0.2846(16) 0.137(11) Uiso 1 1 d . . . H195 H 0.9021 0.3256 0.2673 0.165 Uiso 1 1 calc R . . C196 C 0.6326(12) 0.2860(12) 0.2825(13) 0.096(8) Uiso 1 1 d . . . C197 C 0.7714(13) 0.6216(12) -0.0181(15) 0.118(10) Uiso 1 1 d . . . N60 N 0.5332(10) 0.2317(10) 0.1429(11) 0.121(8) Uiso 1 1 d . . . H60 H 0.5272 0.2610 0.1627 0.145 Uiso 1 1 calc R . . C199 C 0.8023(10) 0.8534(10) 0.2550(12) 0.089(8) Uiso 1 1 d . . . H199 H 0.8046 0.8552 0.2175 0.107 Uiso 1 1 calc R . . C200 C 0.7294(12) 1.0168(12) 0.3763(14) 0.112(9) Uiso 1 1 d . . . C201 C 0.6265(19) 0.8289(17) -0.0233(19) 0.180(15) Uiso 1 1 d . . . C202 C 0.9407(13) 0.9027(13) 0.7531(16) 0.117(10) Uiso 1 1 d . . . C67 C 0.7893(15) 0.2843(14) 0.3884(16) 0.141(12) Uiso 1 1 d . . . H67 H 0.7966 0.2488 0.3921 0.169 Uiso 1 1 calc R . . C205 C 0.6981(16) 0.3625(16) 0.4976(18) 0.145(12) Uiso 1 1 d . . . C206 C 0.8722(14) 1.0326(14) 0.7032(17) 0.122(10) Uiso 1 1 d . . . C207 C 0.850(2) 0.247(2) 0.594(3) 0.24(2) Uiso 1 1 d . . . C208 C 1.0693(14) 0.5098(13) 0.2189(15) 0.137(11) Uiso 1 1 d . . . C209 C 0.5597(13) 0.2461(13) 0.1005(15) 0.117(10) Uiso 1 1 d . . . O210 O 0.5315(10) 0.1388(10) 0.1359(11) 0.155(8) Uiso 1 1 d . . . C211 C 0.5651(12) 0.7018(12) 0.0359(14) 0.102(9) Uiso 1 1 d . . . C212 C 0.9370(12) 0.9639(11) 0.2974(14) 0.094(8) Uiso 1 1 d . . . C312 C 0.6257(14) 0.7195(13) 0.6666(15) 0.129(10) Uiso 1 1 d . . . H312 H 0.6021 0.7411 0.6779 0.154 Uiso 1 1 calc R . . C214 C 0.8299(15) 0.4216(15) 0.6080(16) 0.144(12) Uiso 1 1 d . . . H214 H 0.8149 0.4028 0.6344 0.173 Uiso 1 1 calc R . . C215 C 1.111(2) 0.520(2) 0.168(2) 0.222(19) Uiso 1 1 d . . . C217 C 0.8536(13) 0.3862(13) 0.2792(15) 0.110(9) Uiso 1 1 d . . . C218 C 0.399(2) 0.834(2) 0.485(3) 0.201(17) Uiso 1 1 d . . . O409 O 0.757(8) 0.509(8) 0.494(10) 1.10(16) Uiso 1 1 d . . . O220 O 0.6304(13) 0.6755(10) 0.7482(13) 0.188(10) Uiso 1 1 d . . . C222 C 0.8952(13) 0.9757(12) 0.7753(16) 0.120(10) Uiso 1 1 d . . . H222 H 0.8810 0.9960 0.8015 0.144 Uiso 1 1 calc R . . C223 C 0.8551(13) 0.7637(13) 0.2110(15) 0.114(10) Uiso 1 1 d . . . C224 C 0.6832(13) 0.2533(13) 0.2178(14) 0.109(9) Uiso 1 1 d . . . C225 C 0.5218(18) 0.1081(16) 0.2487(19) 0.194(16) Uiso 1 1 d . . . H22A H 0.5345 0.0896 0.2183 0.291 Uiso 1 1 calc R . . H22B H 0.5093 0.0802 0.2709 0.291 Uiso 1 1 calc R . . H22C H 0.5550 0.1415 0.2746 0.291 Uiso 1 1 calc R . . C226 C 0.8283(19) 0.3042(18) 0.602(2) 0.187(15) Uiso 1 1 d . . . C227 C 0.8500(17) 0.3049(16) 0.3161(19) 0.153(13) Uiso 1 1 d . . . C408 C 0.8071(16) 0.6319(14) -0.1144(17) 0.157(12) Uiso 1 1 d . . . C230 C 0.4307(16) 0.7843(16) 0.4837(19) 0.164(13) Uiso 1 1 d . . . C231 C 0.6427(11) 0.4259(11) 0.6023(14) 0.120(10) Uiso 1 1 d D . . C233 C 1.0601(19) 0.7371(17) 0.847(2) 0.210(17) Uiso 1 1 d . . . H23A H 1.0277 0.7041 0.8194 0.315 Uiso 1 1 calc R . . H23B H 1.0811 0.7238 0.8794 0.315 Uiso 1 1 calc R . . H23C H 1.0879 0.7544 0.8276 0.315 Uiso 1 1 calc R . . C234 C 0.8207(19) 0.2136(18) 0.525(2) 0.197(16) Uiso 1 1 d . . . C235 C 1.0340(19) 0.7830(17) 0.870(2) 0.168(14) Uiso 1 1 d . . . C236 C 0.9772(19) 0.7488(18) 0.891(2) 0.213(18) Uiso 1 1 d . . . H23D H 0.9478 0.7181 0.8584 0.320 Uiso 1 1 calc R . . H23E H 0.9585 0.7766 0.9041 0.320 Uiso 1 1 calc R . . H23F H 0.9920 0.7317 0.9231 0.320 Uiso 1 1 calc R . . C237 C 0.816(3) 0.203(3) 0.621(3) 0.28(2) Uiso 1 1 d . . . C239 C 0.6944(18) 0.8267(16) 0.0036(18) 0.175(14) Uiso 1 1 d . . . C242 C 0.9199(12) 0.9322(12) 0.7911(15) 0.122(10) Uiso 1 1 d . . . H242 H 0.9222 0.9235 0.8276 0.146 Uiso 1 1 calc R . . C243 C 0.8737(14) 0.4191(13) 0.2427(15) 0.118(10) Uiso 1 1 d . . . C244 C 0.9654(19) 0.7020(18) 0.067(2) 0.186(15) Uiso 1 1 d . . . C889 C 0.828(2) 1.148(2) 0.786(2) 0.25(2) Uiso 1 1 d D . . C246 C 0.625(2) 0.899(2) -0.001(2) 0.228(19) Uiso 1 1 d . . . C25 C 0.6206(11) 0.4689(11) 0.5779(12) 0.106(9) Uiso 1 1 d D . . C24 C 0.5017(11) 0.6697(10) 0.3569(13) 0.083(8) Uiso 1 1 d . . . C41 C 0.8867(11) 1.0196(11) 0.5513(13) 0.089(8) Uiso 1 1 d . . . C10 C 0.6122(11) 0.4488(10) -0.0204(12) 0.081(7) Uiso 1 1 d . . . C47 C 0.6270(12) 0.7859(12) 0.4843(14) 0.096(8) Uiso 1 1 d . . . C53 C 0.8807(14) 0.4233(13) 0.5336(16) 0.128(10) Uiso 1 1 d . . . C44 C 0.7583(11) 0.9312(11) 0.3729(13) 0.086(8) Uiso 1 1 d . . . C46 C 0.7686(10) 0.8868(10) 0.5124(12) 0.082(7) Uiso 1 1 d . . . C22 C 0.5036(12) 0.7099(13) 0.1649(14) 0.102(9) Uiso 1 1 d . . . C26 C 0.9171(13) 0.5566(12) 0.1420(14) 0.114(9) Uiso 1 1 d . . . H26 H 0.9391 0.5531 0.1161 0.137 Uiso 1 1 calc R . . C28 C 0.9111(13) 0.6601(13) 0.1301(14) 0.112(9) Uiso 1 1 d . . . C48 C 0.6276(11) 0.8107(10) 0.2906(13) 0.081(7) Uiso 1 1 d . . . C40 C 0.9957(11) 0.8357(11) 0.2918(14) 0.092(8) Uiso 1 1 d . . . C27 C 0.8723(12) 0.7081(12) 0.1908(13) 0.100(9) Uiso 1 1 d . . . C49 C 0.6460(12) 0.7891(13) 0.2394(15) 0.110(9) Uiso 1 1 d . . . C70 C 0.7724(10) 0.8858(10) 0.4502(12) 0.081(7) Uiso 1 1 d . . . C99 C 0.9908(13) 0.5503(13) 0.3489(15) 0.121(10) Uiso 1 1 d . . . C76 C 0.8971(13) 0.6655(12) 0.7220(17) 0.110(10) Uiso 1 1 d . . . C313 C 0.6244(12) 0.7587(12) 0.5797(14) 0.100(9) Uiso 1 1 d . . . C311 C 0.6477(12) 0.7191(11) 0.6134(13) 0.097(8) Uiso 1 1 d . . . C300 C 0.8012(15) 0.5012(15) 0.6366(18) 0.133(11) Uiso 1 1 d . . . C62 C 0.5299(12) 0.6188(12) 0.4946(15) 0.104(9) Uiso 1 1 d . . . C73 C 0.7704(11) 0.8511(10) 0.6283(13) 0.092(8) Uiso 1 1 d . . . H73 H 0.7497 0.8779 0.6198 0.110 Uiso 1 1 calc R . . C74 C 0.8162(12) 0.7774(12) 0.7504(15) 0.100(9) Uiso 1 1 d . . . C315 C 0.6013(12) 0.8307(12) 0.4890(14) 0.108(9) Uiso 1 1 d . . . H315 H 0.5932 0.8414 0.5240 0.129 Uiso 1 1 calc R . . C305 C 0.6834(13) 0.6466(13) 0.6864(15) 0.112(9) Uiso 1 1 d . . . C90 C 0.9144(11) 0.9566(11) 0.6829(14) 0.087(8) Uiso 1 1 d . . . C64 C 0.6725(19) 0.3975(17) 0.699(2) 0.187(15) Uiso 1 1 d . . . C310 C 0.6477(15) 0.6819(14) 0.6937(16) 0.127(11) Uiso 1 1 d . . . C100 C 0.8255(13) 0.4775(13) 0.6034(15) 0.113(9) Uiso 1 1 d . . . C101 C 0.8538(15) 0.3981(14) 0.5769(17) 0.136(11) Uiso 1 1 d . . . C66 C 0.7604(13) 0.2986(13) 0.4165(14) 0.123(10) Uiso 1 1 d . . . H66 H 0.7452 0.2738 0.4388 0.148 Uiso 1 1 calc R . . C91 C 0.8913(13) 0.9892(13) 0.7185(16) 0.117(10) Uiso 1 1 d . . . C320 C 0.6989(17) 0.1557(17) 0.2103(19) 0.179(14) Uiso 1 1 d . . . C60 C 0.6057(13) 0.2268(13) 0.0224(15) 0.123(10) Uiso 1 1 d . . . H60A H 0.6199 0.2009 0.0017 0.148 Uiso 1 1 calc R . . C319 C 0.7181(15) 1.0648(14) 0.3362(16) 0.144(12) Uiso 1 1 d . . . C63 C 0.6756(11) 0.3973(11) 0.5263(13) 0.113(9) Uiso 1 1 d D . . C61 C 0.5142(14) 0.1779(14) 0.1599(16) 0.122(10) Uiso 1 1 d . . . C317 C 0.4441(17) 0.1590(16) 0.2632(19) 0.192(16) Uiso 1 1 d . . . H31A H 0.4102 0.1691 0.2415 0.288 Uiso 1 1 calc R . . H31B H 0.4753 0.1943 0.2884 0.288 Uiso 1 1 calc R . . H31C H 0.4312 0.1328 0.2868 0.288 Uiso 1 1 calc R . . C95 C 0.9855(15) 0.8402(16) 0.8212(19) 0.133(11) Uiso 1 1 d . . . C65 C 0.697(3) 0.375(3) 0.803(4) 0.33(3) Uiso 1 1 d . . . C75 C 0.8051(15) 0.7895(14) 0.8439(19) 0.144(12) Uiso 1 1 d . . . C402 C 0.8041(14) 0.3729(14) 0.3435(16) 0.122(10) Uiso 1 1 d . . . O412 O 0.6042(10) 0.2332(10) 0.3538(11) 0.156(8) Uiso 1 1 d . . . C411 C 0.6012(12) 0.2763(13) 0.3333(13) 0.095(8) Uiso 1 1 d . . . C404 C 0.930(2) 0.2476(17) 0.320(2) 0.189(15) Uiso 1 1 d D . . C403 C 0.7722(13) 0.3870(12) 0.3782(15) 0.116(10) Uiso 1 1 d . . . C407 C 0.7785(17) 0.6597(16) -0.0663(19) 0.171(14) Uiso 1 1 d . . . C410 C 0.5707(18) 0.6857(16) 0.7470(18) 0.173(14) Uiso 1 1 d . . . C401 C 0.681(2) 0.475(2) 0.787(2) 0.224(19) Uiso 1 1 d . . . C405 C 0.877(2) 1.0207(18) 0.172(2) 0.194(16) Uiso 1 1 d . . . C500 C 0.7059(19) 0.1154(17) 0.144(2) 0.190(16) Uiso 1 1 d . . . C400 C 0.664(3) 0.410(4) 0.775(4) 0.31(3) Uiso 1 1 d . . . C406 C 0.807(2) 0.9932(18) 0.177(2) 0.201(16) Uiso 1 1 d . . . C780 C 0.7864(18) 1.1003(16) 0.3425(19) 0.179(14) Uiso 1 1 d . . . C781 C 0.531(2) 0.9282(19) 0.292(2) 0.207(18) Uiso 1 1 d D . . C675 C 0.684(3) 0.230(3) -0.157(3) 0.35(4) Uiso 1 1 d D . . C701 C 0.707(2) 0.6623(17) -0.102(2) 0.196(16) Uiso 1 1 d . . . C702 C 0.8373(18) 1.1183(18) 0.729(2) 0.183(15) Uiso 1 1 d D . . C703 C 0.777(2) 0.824(2) 0.882(2) 0.215(18) Uiso 1 1 d . . . C900 C 0.978(3) 0.260(4) 0.382(3) 0.37(4) Uiso 1 1 d D . . C910 C 0.421(2) 0.087(2) 0.169(2) 0.25(2) Uiso 1 1 d . . . H91A H 0.4385 0.0688 0.1430 0.376 Uiso 1 1 calc R . . H91B H 0.3959 0.1071 0.1482 0.376 Uiso 1 1 calc R . . H91C H 0.3958 0.0564 0.1819 0.376 Uiso 1 1 calc R . . O970 O 0.464(4) 0.979(3) 0.015(4) 0.54(4) Uiso 1 1 d . . . O990 O 0.668(3) 0.991(3) 0.597(3) 0.44(3) Uiso 1 1 d . . . C888 C 0.495(3) 0.966(3) 0.317(3) 0.35(3) Uiso 1 1 d D . . C777 C 0.879(2) 1.005(2) 0.108(3) 0.24(2) Uiso 1 1 d . . . O897 O 0.689(2) 0.954(2) 0.684(3) 0.38(2) Uiso 1 1 d . . . C880 C 1.068(2) 0.671(2) 0.095(3) 0.24(2) Uiso 1 1 d . . . C656 C 1.089(2) 0.835(2) 0.912(2) 0.26(2) Uiso 1 1 d . . . H65A H 1.0757 0.8652 0.9286 0.385 Uiso 1 1 calc R . . H65B H 1.1149 0.8503 0.8896 0.385 Uiso 1 1 calc R . . H65C H 1.1116 0.8208 0.9427 0.385 Uiso 1 1 calc R . . O980 O 0.833(2) 0.383(2) 0.019(2) 0.37(2) Uiso 1 1 d . . . O983 O 0.813(2) 0.303(2) 0.043(3) 0.40(3) Uiso 1 1 d . . . C629 C 0.782(2) 0.1467(19) 0.177(2) 0.219(18) Uiso 1 1 d . . . O981 O 0.006(3) 0.962(3) 0.013(4) 0.50(4) Uiso 1 1 d . . . O984 O 0.826(3) 0.450(3) 0.981(3) 0.42(3) Uiso 1 1 d . . . C980 C 0.493(4) 0.590(3) 0.711(4) 0.36(3) Uiso 1 1 d . . . C676 C 0.815(3) 1.207(3) 0.779(3) 0.33(3) Uiso 1 1 d D . . C598 C 0.6717(12) 0.3907(12) 0.5820(14) 0.131(11) Uiso 1 1 d D . . C799 C 1.026(3) 0.694(3) 0.049(4) 0.30(3) Uiso 1 1 d . . . C623 C 0.807(2) 0.885(2) 0.895(2) 0.24(2) Uiso 1 1 d . . . C567 C 0.944(4) 0.205(4) 0.401(4) 0.43(5) Uiso 1 1 d D . . C609 C 1.118(2) 0.459(3) 0.161(3) 0.28(3) Uiso 1 1 d D . . C778 C 0.381(3) 0.855(3) 0.540(4) 0.33(3) Uiso 1 1 d . . . O564 O 0.780(5) 0.053(4) 0.928(5) 0.63(6) Uiso 1 1 d . . . C622 C 0.706(2) 0.821(2) 0.846(2) 0.225(19) Uiso 1 1 d . . . C879 C 0.345(3) 0.812(3) 0.435(3) 0.29(3) Uiso 1 1 d . . . O435 O 0.698(4) 0.996(4) 0.778(5) 0.61(5) Uiso 1 1 d . . . C644 C 0.541(3) 0.621(3) 0.781(4) 0.32(3) Uiso 1 1 d . . . C533 C 0.434(3) 0.907(2) 0.333(3) 0.28(2) Uiso 1 1 d . . . C666 C 0.635(4) 0.172(4) -0.162(4) 0.40(4) Uiso 1 1 d D . . O900 O 0.741(5) 0.091(5) 0.958(5) 0.66(6) Uiso 1 1 d . . . C745 C 0.992(4) 0.642(3) -0.005(4) 0.35(3) Uiso 1 1 d . . . C783 C 1.047(3) 0.508(3) 0.114(3) 0.36(4) Uiso 1 1 d D . . _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 Cl10 C099 1.66(3) . ? Cl14 C117 1.55(2) . ? Cl6 C107 1.62(3) . ? Cl2 C095 1.58(3) . ? Cl1 C106 1.61(2) . ? Cl7 C043 1.67(3) . ? Cl8 C163 1.56(2) . ? Cl13 C403 1.71(3) . ? Cl15 C102 1.67(3) . ? Cl11 C112 1.60(2) . ? Cl5 C184 1.70(3) . ? Cl16 C079 1.57(2) . ? Cl9 C177 1.66(3) . ? Cl4 C038 1.68(3) . ? Cl12 C161 1.64(3) . ? Cl3 C192 1.61(3) . ? N11 C70 1.28(2) . ? N11 C040 1.28(3) . ? N3 C093 1.30(2) . ? N3 C072 1.37(2) . ? N314 C47 1.38(3) . ? N314 C313 1.44(3) . ? O21 C10 1.23(3) . ? N4 C24 1.30(3) . ? N4 C130 1.41(3) . ? N1 C124 1.33(2) . ? N1 C10 1.34(2) . ? N13 C196 1.25(3) . ? N13 C116 1.38(3) . ? N14 C064 1.31(2) . ? N14 C131 1.43(3) . ? N17 C062 1.28(3) . ? N17 C99 1.34(3) . ? N8 C150 1.41(3) . ? N8 C243 1.47(3) . ? N12 C085 1.39(3) . ? N12 C46 1.42(3) . ? O3 C22 1.20(3) . ? C45 C44 1.31(3) . ? C45 C70 1.48(3) . ? N15 C041 1.31(2) . ? N15 C180 1.32(2) . ? C1 C043 1.34(3) . ? C1 N16 1.34(2) . ? C1 C076 1.43(3) . ? N21 C165 1.34(3) . ? N21 C120 1.37(3) . ? N42 C149 1.34(3) . ? N42 C41 1.40(3) . ? O034 C41 1.21(3) . ? N50 C096 1.33(3) . ? N50 C48 1.37(3) . ? N92 C144 1.27(3) . ? N92 C90 1.38(3) . ? N2 C084 1.27(3) . ? N2 C138 1.31(3) . ? C038 C141 1.26(3) . ? C038 C097 1.47(3) . ? N79 C167 1.29(3) . ? N79 C129 1.43(3) . ? C040 C102 1.35(3) . ? C040 C162 1.56(3) . ? C041 C043 1.42(3) . ? C041 C109 1.48(3) . ? O71 C46 1.18(2) . ? C044 C132 1.37(3) . ? C044 C078 1.42(3) . ? C044 C24 1.43(3) . ? O045 C40 1.21(3) . ? O7 C197 1.42(3) . ? O7 C146 1.46(3) . ? N22 C40 1.36(3) . ? N22 C055 1.45(3) . ? N9 C27 1.32(3) . ? N9 C092 1.35(3) . ? O20 C212 1.37(3) . ? O20 C176 1.42(3) . ? N10 C060 1.31(2) . ? N10 C223 1.34(3) . ? O72 C200 1.35(3) . ? O72 C44 1.39(3) . ? N6 C185 1.29(3) . ? N6 C205 1.41(4) . ? O413 C411 1.25(3) . ? O413 C175 1.45(3) . ? N16 C49 1.30(3) . ? C055 C192 1.34(3) . ? C055 C088 1.47(3) . ? N43 C183 1.28(3) . ? N43 C300 1.38(3) . ? C057 C075 1.32(3) . ? C057 C086 1.45(3) . ? C057 C062 1.48(3) . ? C058 C078 1.39(3) . ? C058 C118 1.47(3) . ? O43 C223 1.27(3) . ? C060 C102 1.39(3) . ? C060 C199 1.49(3) . ? O061 C313 1.24(3) . ? C062 C192 1.49(3) . ? O063 C49 1.31(3) . ? C064 C182 1.42(3) . ? C064 C163 1.46(3) . ? O065 C74 1.35(3) . ? O065 C75 1.46(4) . ? C066 C206 1.44(4) . ? C066 C144 1.51(3) . ? N5 C103 1.358(16) . ? N5 C63 1.383(17) . ? O5 C224 1.33(3) . ? O5 C320 1.49(4) . ? C069 C146 1.30(3) . ? C069 C180 1.48(3) . ? O78 C76 1.23(3) . ? O78 C194 1.48(3) . ? N306 C311 1.19(3) . ? N306 C152 1.31(3) . ? C072 C104 1.35(3) . ? C072 C22 1.55(3) . ? O51 C126 1.40(3) . ? O51 C781 1.53(5) . ? C074 C154 1.34(4) . ? C074 C141 1.55(3) . ? C075 C088 1.42(3) . ? C076 C128 1.39(3) . ? O40 C300 1.29(4) . ? C079 C129 1.38(3) . ? C079 C085 1.42(3) . ? O6 C131 1.23(2) . ? C081 C151 1.38(3) . ? C081 C74 1.41(3) . ? C081 C129 1.50(3) . ? O082 C62 1.27(3) . ? C083 C138 1.42(3) . ? C083 C191 1.43(4) . ? C084 C179 1.42(3) . ? C084 C177 1.46(3) . ? C085 C73 1.41(3) . ? C086 C193 1.31(4) . ? C086 O777 1.38(3) . ? N25 C62 1.28(3) . ? N25 C187 1.35(3) . ? O93 C206 1.44(3) . ? O93 C702 1.46(4) . ? O10 C156 1.27(3) . ? C092 C123 1.44(3) . ? C092 C117 1.46(3) . ? C093 C147 1.43(3) . ? C093 C099 1.45(3) . ? O2 C211 1.41(3) . ? O2 C178 1.44(3) . ? C095 C149 1.41(3) . ? C095 C120 1.45(3) . ? C096 C136 1.46(3) . ? C096 C107 1.46(3) . ? C097 N100 1.23(3) . ? C097 C53 1.50(4) . ? C099 C124 1.35(3) . ? O69 C243 1.30(3) . ? N23 C22 1.38(3) . ? N23 C118 1.41(3) . ? C103 C25 1.412(18) . ? C103 C161 1.48(3) . ? C104 C211 1.40(3) . ? C105 C182 1.28(3) . ? C105 C145 1.46(3) . ? C106 C90 1.33(3) . ? C106 C202 1.44(4) . ? C107 C47 1.46(3) . ? C108 C212 1.37(3) . ? C108 C165 1.37(3) . ? C109 C128 1.33(3) . ? C109 C146 1.40(3) . ? N20 C156 1.28(3) . ? N20 C141 1.36(3) . ? C111 C25 1.32(3) . ? C111 C125 1.37(4) . ? C112 C118 1.39(3) . ? C112 C24 1.40(3) . ? O4 C132 1.31(2) . ? O4 C230 1.36(4) . ? O1 C191 1.43(3) . ? O1 C189 1.49(4) . ? C316 C315 1.31(3) . ? C316 C136 1.54(3) . ? C116 C163 1.41(3) . ? C116 C145 1.46(3) . ? C117 C150 1.43(3) . ? C119 C26 1.31(3) . ? C119 C150 1.38(3) . ? C120 C173 1.41(3) . ? N100 C100 1.34(3) . ? C122 C199 1.32(3) . ? C122 C162 1.35(3) . ? C123 C28 1.45(4) . ? C123 C26 1.47(3) . ? C124 C190 1.51(3) . ? C125 C187 1.62(4) . ? C126 C155 1.24(3) . ? C126 C136 1.48(3) . ? N94 C95 1.38(4) . ? N94 C202 1.44(3) . ? C130 C148 1.35(3) . ? C130 C62 1.50(4) . ? C131 C180 1.42(3) . ? C132 C148 1.38(3) . ? C133 C60 1.39(4) . ? C133 C209 1.40(3) . ? O65 C205 1.28(4) . ? O30 C244 1.44(4) . ? O30 C28 1.47(3) . ? O137 C231 1.50(3) . ? O137 C64 1.54(5) . ? C138 C10 1.52(3) . ? C139 C143 1.20(3) . ? C139 C183 1.51(4) . ? O777 C208 1.50(3) . ? N7 C217 1.26(3) . ? N7 C402 1.27(3) . ? C143 C305 1.36(4) . ? C144 C41 1.50(3) . ? C145 C224 1.31(3) . ? C147 C211 1.35(3) . ? C147 C168 1.44(3) . ? C149 C164 1.47(3) . ? C151 C73 1.35(3) . ? C152 C184 1.32(3) . ? C152 C305 1.58(4) . ? C153 C167 1.33(3) . ? C153 C74 1.32(3) . ? C154 C53 1.36(3) . ? C155 C48 1.32(3) . ? C156 C99 1.47(4) . ? C157 C196 1.39(3) . ? C157 C224 1.47(3) . ? O158 C76 1.25(3) . ? C159 C227 1.32(4) . ? C159 C67 1.45(4) . ? C159 C402 1.55(4) . ? C29 C28 1.27(3) . ? C29 C27 1.41(3) . ? C161 C187 1.29(3) . ? C162 C44 1.36(3) . ? C164 C169 1.33(3) . ? C165 C40 1.53(3) . ? O166 C95 1.24(3) . ? C167 C76 1.57(4) . ? C168 C190 1.33(3) . ? C169 C173 1.40(3) . ? O68 C404 1.45(4) . ? O68 C227 1.54(4) . ? O101 C101 1.53(3) . ? O101 C226 1.53(4) . ? O96 C95 1.22(3) . ? O96 C235 1.48(4) . ? C173 C212 1.37(3) . ? C176 C405 1.51(5) . ? C177 C209 1.41(4) . ? C178 C201 1.57(4) . ? C179 C191 1.31(4) . ? C179 C60 1.41(4) . ? C181 C319 1.56(4) . ? C183 C184 1.44(3) . ? C185 C403 1.45(4) . ? C185 C66 1.49(4) . ? C186 C910 1.47(5) . ? C186 C317 1.51(4) . ? C186 C225 1.52(5) . ? C186 O80 1.52(4) . ? O80 C61 1.22(3) . ? C189 C675 1.57(2) . ? C193 C99 1.39(3) . ? C195 C227 1.28(4) . ? C195 C217 1.46(4) . ? C196 C411 1.62(3) . ? C197 C407 1.61(4) . ? N60 C209 1.38(3) . ? N60 C61 1.42(3) . ? C200 C319 1.65(4) . ? C201 C239 1.61(5) . ? C201 C246 1.70(5) . ? C202 C242 1.35(3) . ? C67 C66 1.17(3) . ? C205 C63 1.32(4) . ? C206 C91 1.31(4) . ? C207 C237 1.50(6) . ? C207 C234 1.60(6) . ? C207 C226 1.61(5) . ? C208 C215 1.78(5) . ? O210 C61 1.25(3) . ? C312 C310 1.34(4) . ? C312 C311 1.51(4) . ? C214 C101 1.22(4) . ? C214 C100 1.40(4) . ? C215 C783 1.66(7) . ? C215 C609 1.53(6) . ? C217 C243 1.37(4) . ? C218 C879 1.44(7) . ? C218 C778 1.54(7) . ? C218 C230 1.57(5) . ? O220 C410 1.52(4) . ? O220 C310 1.50(4) . ? C222 C242 1.39(4) . ? C222 C91 1.44(4) . ? C223 C27 1.55(3) . ? C408 C407 1.64(4) . ? C231 C598 1.350(18) . ? C231 C25 1.422(18) . ? C233 C235 1.52(4) . ? C235 C656 1.54(5) . ? C235 C236 1.64(5) . ? C244 C799 1.68(6) . ? C889 C676 1.55(2) . ? C889 C702 1.57(2) . ? C47 C315 1.39(3) . ? C53 C101 1.49(4) . ? C46 C70 1.52(3) . ? C48 C49 1.49(3) . ? C313 C311 1.47(4) . ? C300 C100 1.27(4) . ? C305 C310 1.39(4) . ? C90 C91 1.40(3) . ? C64 C400 1.89(8) . ? C320 C500 1.81(5) . ? C319 C780 1.59(4) . ? C63 C598 1.400(18) . ? C65 C400 1.41(9) . ? C75 C703 1.55(5) . ? C402 C403 1.34(3) . ? O412 C411 1.23(3) . ? C404 C900 1.56(2) . ? C407 C701 1.73(5) . ? C410 C644 1.93(7) . ? C401 C400 1.48(7) . ? C405 C777 1.58(6) . ? C405 C406 1.66(5) . ? C500 C629 1.70(5) . ? C675 C666 1.54(2) . ? C703 C623 1.39(5) . ? C703 C622 1.67(6) . ? C900 C567 1.55(2) . ? C888 C533 1.91(8) . ? C880 C799 1.56(7) . ? C980 C644 1.69(9) . ? C799 C745 1.53(8) . ? O564 O900 1.67(11) . ? 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 C70 N11 C040 121(2) . . ? C093 N3 C072 116(2) . . ? C47 N314 C313 125(2) . . ? C24 N4 C130 119(2) . . ? C124 N1 C10 137(2) . . ? C196 N13 C116 117(2) . . ? C064 N14 C131 135(2) . . ? C062 N17 C99 120(2) . . ? C150 N8 C243 129(2) . . ? C085 N12 C46 127(2) . . ? C44 C45 C70 111(2) . . ? C041 N15 C180 121(2) . . ? C043 C1 N16 122(2) . . ? C043 C1 C076 118(2) . . ? N16 C1 C076 121(2) . . ? C165 N21 C120 115(2) . . ? C149 N42 C41 133(2) . . ? C096 N50 C48 116(2) . . ? C144 N92 C90 121(2) . . ? C084 N2 C138 115(2) . . ? C141 C038 C097 128(3) . . ? C141 C038 Cl4 120(3) . . ? C097 C038 Cl4 112(2) . . ? C167 N79 C129 121(2) . . ? N11 C040 C102 125(3) . . ? N11 C040 C162 122(2) . . ? C102 C040 C162 113(2) . . ? N15 C041 C043 123(2) . . ? N15 C041 C109 124(2) . . ? C043 C041 C109 113(2) . . ? C1 C043 C041 126(2) . . ? C1 C043 Cl7 119(2) . . ? C041 C043 Cl7 114.7(19) . . ? C132 C044 C078 122(2) . . ? C132 C044 C24 119(3) . . ? C078 C044 C24 119(2) . . ? C197 O7 C146 112(2) . . ? C40 N22 C055 126(2) . . ? C27 N9 C092 118(2) . . ? C212 O20 C176 116(2) . . ? C060 N10 C223 129(2) . . ? C200 O72 C44 118(2) . . ? C185 N6 C205 140(3) . . ? C411 O413 C175 114(3) . . ? C49 N16 C1 134(3) . . ? C192 C055 N22 117(2) . . ? C192 C055 C088 126(2) . . ? N22 C055 C088 118(2) . . ? C183 N43 C300 140(3) . . ? C075 C057 C086 128(3) . . ? C075 C057 C062 121(3) . . ? C086 C057 C062 112(3) . . ? C078 C058 C118 116(3) . . ? N10 C060 C102 122(2) . . ? N10 C060 C199 123(2) . . ? C102 C060 C199 115(2) . . ? N17 C062 C057 125(2) . . ? N17 C062 C192 120(3) . . ? C057 C062 C192 115(3) . . ? N14 C064 C182 124(2) . . ? N14 C064 C163 116(2) . . ? C182 C064 C163 120(2) . . ? C74 O065 C75 111(3) . . ? C206 C066 C144 109(3) . . ? C103 N5 C63 118(3) . . ? C224 O5 C320 122(3) . . ? C146 C069 C180 112(3) . . ? C76 O78 C194 117(3) . . ? C311 N306 C152 124(3) . . ? C104 C072 N3 124(2) . . ? C104 C072 C22 119(2) . . ? N3 C072 C22 116(2) . . ? C126 O51 C781 107(3) . . ? C154 C074 C141 112(3) . . ? C057 C075 C088 127(3) . . ? C128 C076 C1 120(2) . . ? C058 C078 C044 123(2) . . ? C129 C079 C085 113(2) . . ? C129 C079 Cl16 122(2) . . ? C085 C079 Cl16 125(3) . . ? C151 C081 C74 127(3) . . ? C151 C081 C129 113(3) . . ? C74 C081 C129 120(3) . . ? C138 C083 C191 111(3) . . ? N2 C084 C179 126(3) . . ? N2 C084 C177 118(3) . . ? C179 C084 C177 116(3) . . ? N12 C085 C73 124(2) . . ? N12 C085 C079 113(2) . . ? C73 C085 C079 123(3) . . ? C193 C086 O777 131(3) . . ? C193 C086 C057 121(3) . . ? O777 C086 C057 108(3) . . ? C62 N25 C187 134(3) . . ? C075 C088 C055 112(3) . . ? C206 O93 C702 118(3) . . ? N9 C092 C123 120(3) . . ? N9 C092 C117 118(2) . . ? C123 C092 C117 122(2) . . ? N3 C093 C147 126(2) . . ? N3 C093 C099 120(2) . . ? C147 C093 C099 114(2) . . ? C211 O2 C178 120(2) . . ? C149 C095 C120 116(3) . . ? C149 C095 Cl2 120(2) . . ? C120 C095 Cl2 124(2) . . ? N50 C096 C136 122(3) . . ? N50 C096 C107 117(2) . . ? C136 C096 C107 121(2) . . ? N100 C097 C038 124(3) . . ? N100 C097 C53 125(3) . . ? C038 C097 C53 111(3) . . ? C124 C099 C093 126(2) . . ? C124 C099 Cl10 117(2) . . ? C093 C099 Cl10 116.8(19) . . ? C22 N23 C118 126(2) . . ? C040 C102 C060 129(3) . . ? C040 C102 Cl15 116(2) . . ? C060 C102 Cl15 115.4(19) . . ? N5 C103 C25 123(3) . . ? N5 C103 C161 117(3) . . ? C25 C103 C161 119(2) . . ? C072 C104 C211 117(2) . . ? C182 C105 C145 117(3) . . ? C90 C106 C202 115(3) . . ? C90 C106 Cl1 124(3) . . ? C202 C106 Cl1 120(2) . . ? C47 C107 C096 119(2) . . ? C47 C107 Cl6 120(3) . . ? C096 C107 Cl6 121(2) . . ? C212 C108 C165 116(3) . . ? C128 C109 C146 130(3) . . ? C128 C109 C041 121(2) . . ? C146 C109 C041 109(2) . . ? C156 N20 C141 136(3) . . ? C25 C111 C125 131(3) . . ? C118 C112 C24 120(2) . . ? C118 C112 Cl11 120(2) . . ? C24 C112 Cl11 121(2) . . ? C132 O4 C230 123(3) . . ? C191 O1 C189 117(3) . . ? C315 C316 C136 122(3) . . ? N13 C116 C163 116(2) . . ? N13 C116 C145 121(2) . . ? C163 C116 C145 124(2) . . ? C150 C117 C092 114(2) . . ? C150 C117 Cl14 126(2) . . ? C092 C117 Cl14 120.1(19) . . ? C112 C118 N23 119(2) . . ? C112 C118 C058 122(2) . . ? N23 C118 C058 119(3) . . ? C26 C119 C150 126(3) . . ? N21 C120 C173 124(3) . . ? N21 C120 C095 113(3) . . ? C173 C120 C095 123(2) . . ? C097 N100 C100 121(3) . . ? C199 C122 C162 129(3) . . ? C092 C123 C28 115(3) . . ? C092 C123 C26 119(3) . . ? C28 C123 C26 125(3) . . ? N1 C124 C099 126(3) . . ? N1 C124 C190 117(2) . . ? C099 C124 C190 116(2) . . ? C111 C125 C187 109(3) . . ? C155 C126 O51 136(3) . . ? C155 C126 C136 119(3) . . ? O51 C126 C136 106(3) . . ? C95 N94 C202 135(3) . . ? C109 C128 C076 122(3) . . ? C079 C129 N79 119(3) . . ? C079 C129 C081 127(3) . . ? N79 C129 C081 114(3) . . ? C148 C130 N4 121(3) . . ? C148 C130 C62 123(3) . . ? N4 C130 C62 117(3) . . ? O6 C131 C180 127(3) . . ? O6 C131 N14 116(2) . . ? C180 C131 N14 116(2) . . ? O4 C132 C044 117(3) . . ? O4 C132 C148 124(3) . . ? C044 C132 C148 119(3) . . ? C60 C133 C209 125(3) . . ? C244 O30 C28 113(3) . . ? C096 C136 C126 115(2) . . ? C096 C136 C316 114(3) . . ? C126 C136 C316 131(2) . . ? C231 O137 C64 111(3) . . ? N2 C138 C083 128(3) . . ? N2 C138 C10 119(2) . . ? C083 C138 C10 113(3) . . ? C143 C139 C183 122(3) . . ? C086 O777 C208 111(2) . . ? C038 C141 N20 124(3) . . ? C038 C141 C074 121(3) . . ? N20 C141 C074 115(3) . . ? C217 N7 C402 121(3) . . ? C139 C143 C305 130(4) . . ? N92 C144 C41 121(3) . . ? N92 C144 C066 126(3) . . ? C41 C144 C066 113(3) . . ? C224 C145 C116 118(3) . . ? C224 C145 C105 123(3) . . ? C116 C145 C105 118(3) . . ? C069 C146 C109 132(3) . . ? C069 C146 O7 118(3) . . ? C109 C146 O7 109(2) . . ? C211 C147 C093 115(2) . . ? C211 C147 C168 124(3) . . ? C093 C147 C168 122(2) . . ? C130 C148 C132 121(3) . . ? N42 C149 C095 119(3) . . ? N42 C149 C164 121(2) . . ? C095 C149 C164 120(3) . . ? C119 C150 N8 127(3) . . ? C119 C150 C117 122(3) . . ? N8 C150 C117 110(2) . . ? C73 C151 C081 124(3) . . ? N306 C152 C184 129(3) . . ? N306 C152 C305 120(3) . . ? C184 C152 C305 111(3) . . ? C167 C153 C74 126(3) . . ? C53 C154 C074 130(3) . . ? C126 C155 C48 125(3) . . ? O10 C156 N20 125(3) . . ? O10 C156 C99 113(3) . . ? N20 C156 C99 121(3) . . ? C196 C157 C224 113(3) . . ? C227 C159 C67 138(4) . . ? C227 C159 C402 108(4) . . ? C67 C159 C402 115(3) . . ? C28 C29 C27 116(3) . . ? C187 C161 C103 120(3) . . ? C187 C161 Cl12 123(3) . . ? C103 C161 Cl12 117(2) . . ? C122 C162 C44 134(3) . . ? C122 C162 C040 116(2) . . ? C44 C162 C040 110(2) . . ? C116 C163 C064 114(2) . . ? C116 C163 Cl8 124(2) . . ? C064 C163 Cl8 122(2) . . ? C169 C164 C149 121(3) . . ? N21 C165 C108 126(2) . . ? N21 C165 C40 116(2) . . ? C108 C165 C40 118(2) . . ? N79 C167 C153 122(3) . . ? N79 C167 C76 114(3) . . ? C153 C167 C76 124(3) . . ? C190 C168 C147 122(3) . . ? C164 C169 C173 122(3) . . ? C404 O68 C227 124(3) . . ? C101 O101 C226 103(3) . . ? C95 O96 C235 116(3) . . ? C212 C173 C169 127(3) . . ? C212 C173 C120 115(3) . . ? C169 C173 C120 118(3) . . ? O20 C176 C405 106(3) . . ? C209 C177 C084 125(3) . . ? C209 C177 Cl9 119(2) . . ? C084 C177 Cl9 115(2) . . ? O2 C178 C201 104(2) . . ? C191 C179 C60 123(3) . . ? C191 C179 C084 117(3) . . ? C60 C179 C084 120(3) . . ? N15 C180 C131 121(3) . . ? N15 C180 C069 122(2) . . ? C131 C180 C069 117(2) . . ? C105 C182 C064 127(3) . . ? N43 C183 C184 127(3) . . ? N43 C183 C139 124(3) . . ? C184 C183 C139 109(3) . . ? C152 C184 C183 132(3) . . ? C152 C184 Cl5 116(3) . . ? C183 C184 Cl5 112(2) . . ? N6 C185 C403 125(3) . . ? N6 C185 C66 123(3) . . ? C403 C185 C66 112(3) . . ? C910 C186 C317 113(4) . . ? C910 C186 C225 116(4) . . ? C317 C186 C225 115(4) . . ? C910 C186 O80 108(4) . . ? C317 C186 O80 94(3) . . ? C225 C186 O80 107(3) . . ? C161 C187 N25 122(3) . . ? C161 C187 C125 123(3) . . ? N25 C187 C125 116(2) . . ? C61 O80 C186 116(3) . . ? O1 C189 C675 120(4) . . ? C168 C190 C124 119(3) . . ? C179 C191 C083 123(3) . . ? C179 C191 O1 117(3) . . ? C083 C191 O1 121(3) . . ? C055 C192 C062 120(2) . . ? C055 C192 Cl3 123(2) . . ? C062 C192 Cl3 118(2) . . ? C086 C193 C99 123(3) . . ? C227 C195 C217 111(4) . . ? N13 C196 C157 128(3) . . ? N13 C196 C411 115(2) . . ? C157 C196 C411 116(3) . . ? O7 C197 C407 105(2) . . ? C209 N60 C61 132(3) . . ? C122 C199 C060 117(3) . . ? O72 C200 C319 109(2) . . ? C178 C201 C239 108(3) . . ? C178 C201 C246 96(3) . . ? C239 C201 C246 109(3) . . ? C242 C202 C106 122(3) . . ? C242 C202 N94 120(3) . . ? C106 C202 N94 117(3) . . ? C66 C67 C159 130(4) . . ? O65 C205 C63 129(4) . . ? O65 C205 N6 108(3) . . ? C63 C205 N6 123(4) . . ? C91 C206 O93 119(4) . . ? C91 C206 C066 124(3) . . ? O93 C206 C066 116(3) . . ? C237 C207 C234 101(5) . . ? C237 C207 C226 108(4) . . ? C234 C207 C226 107(4) . . ? O777 C208 C215 100(3) . . ? N60 C209 C133 127(3) . . ? N60 C209 C177 119(3) . . ? C133 C209 C177 114(3) . . ? C147 C211 C104 122(3) . . ? C147 C211 O2 120(3) . . ? C104 C211 O2 118(2) . . ? C173 C212 C108 124(3) . . ? C173 C212 O20 114(3) . . ? C108 C212 O20 122(3) . . ? C310 C312 C311 105(3) . . ? C101 C214 C100 119(4) . . ? C783 C215 C609 102(3) . . ? C783 C215 C208 90(4) . . ? C609 C215 C208 95(4) . . ? N7 C217 C243 121(3) . . ? N7 C217 C195 123(3) . . ? C243 C217 C195 116(3) . . ? C879 C218 C778 107(5) . . ? C879 C218 C230 106(4) . . ? C778 C218 C230 121(5) . . ? C410 O220 C310 114(3) . . ? C242 C222 C91 120(3) . . ? O43 C223 N10 128(3) . . ? O43 C223 C27 115(3) . . ? N10 C223 C27 117(3) . . ? C145 C224 O5 118(3) . . ? C145 C224 C157 120(3) . . ? O5 C224 C157 120(3) . . ? O101 C226 C207 97(3) . . ? C195 C227 C159 134(4) . . ? C195 C227 O68 114(4) . . ? C159 C227 O68 112(4) . . ? O4 C230 C218 115(4) . . ? C598 C231 C25 130(3) . . ? C598 C231 O137 122(3) . . ? C25 C231 O137 107(2) . . ? O96 C235 C656 112(4) . . ? O96 C235 C233 102(3) . . ? C656 C235 C233 105(4) . . ? O96 C235 C236 105(3) . . ? C656 C235 C236 123(4) . . ? C233 C235 C236 108(3) . . ? C202 C242 C222 120(3) . . ? O69 C243 C217 131(3) . . ? O69 C243 N8 114(3) . . ? C217 C243 N8 115(3) . . ? O30 C244 C799 106(4) . . ? C676 C889 C702 109(5) . . ? C111 C25 C103 118(3) . . ? C111 C25 C231 130(3) . . ? C103 C25 C231 112(3) . . ? N4 C24 C112 119(2) . . ? N4 C24 C044 121(3) . . ? C112 C24 C044 120(3) . . ? O034 C41 N42 123(3) . . ? O034 C41 C144 124(3) . . ? N42 C41 C144 112(3) . . ? O21 C10 N1 123(2) . . ? O21 C10 C138 124(2) . . ? N1 C10 C138 113(2) . . ? N314 C47 C315 126(3) . . ? N314 C47 C107 115(3) . . ? C315 C47 C107 119(3) . . ? C154 C53 C101 133(3) . . ? C154 C53 C097 119(3) . . ? C101 C53 C097 108(3) . . ? C45 C44 C162 132(3) . . ? C45 C44 O72 117(2) . . ? C162 C44 O72 111(3) . . ? O71 C46 N12 123(3) . . ? O71 C46 C70 129(3) . . ? N12 C46 C70 108(2) . . ? O3 C22 N23 130(3) . . ? O3 C22 C072 118(3) . . ? N23 C22 C072 112(2) . . ? C119 C26 C123 116(3) . . ? C29 C28 C123 124(3) . . ? C29 C28 O30 126(3) . . ? C123 C28 O30 110(3) . . ? C155 C48 N50 124(3) . . ? C155 C48 C49 125(3) . . ? N50 C48 C49 112(2) . . ? O045 C40 N22 127(2) . . ? O045 C40 C165 119(3) . . ? N22 C40 C165 113(2) . . ? N9 C27 C29 126(3) . . ? N9 C27 C223 115(3) . . ? C29 C27 C223 118(3) . . ? N16 C49 O063 122(3) . . ? N16 C49 C48 124(3) . . ? O063 C49 C48 114(3) . . ? N11 C70 C45 125(2) . . ? N11 C70 C46 122(2) . . ? C45 C70 C46 113(2) . . ? N17 C99 C193 120(3) . . ? N17 C99 C156 119(3) . . ? C193 C99 C156 121(3) . . ? O78 C76 O158 132(3) . . ? O78 C76 C167 113(3) . . ? O158 C76 C167 114(3) . . ? O061 C313 N314 119(3) . . ? O061 C313 C311 132(3) . . ? N314 C313 C311 109(3) . . ? N306 C311 C313 123(3) . . ? N306 C311 C312 128(3) . . ? C313 C311 C312 109(3) . . ? C100 C300 O40 133(4) . . ? C100 C300 N43 120(4) . . ? O40 C300 N43 108(3) . . ? O082 C62 N25 125(3) . . ? O082 C62 C130 114(3) . . ? N25 C62 C130 121(3) . . ? C151 C73 C085 121(3) . . ? C153 C74 O065 133(3) . . ? C153 C74 C081 116(3) . . ? O065 C74 C081 111(3) . . ? C316 C315 C47 125(3) . . ? C143 C305 C310 140(4) . . ? C143 C305 C152 116(3) . . ? C310 C305 C152 105(3) . . ? C106 C90 N92 116(3) . . ? C106 C90 C91 127(3) . . ? N92 C90 C91 118(3) . . ? O137 C64 C400 108(4) . . ? C312 C310 C305 138(4) . . ? C312 C310 O220 113(3) . . ? C305 C310 O220 109(3) . . ? C300 C100 N100 121(3) . . ? C300 C100 C214 118(4) . . ? N100 C100 C214 121(3) . . ? C214 C101 C53 127(4) . . ? C214 C101 O101 134(4) . . ? C53 C101 O101 99(3) . . ? C67 C66 C185 121(4) . . ? C206 C91 C90 122(4) . . ? C206 C91 C222 123(3) . . ? C90 C91 C222 115(3) . . ? O5 C320 C500 99(3) . . ? C179 C60 C133 120(3) . . ? C181 C319 C780 106(3) . . ? C181 C319 C200 109(3) . . ? C780 C319 C200 101(3) . . ? C205 C63 N5 115(3) . . ? C205 C63 C598 119(3) . . ? N5 C63 C598 126(3) . . ? O80 C61 O210 135(4) . . ? O80 C61 N60 112(3) . . ? O210 C61 N60 111(3) . . ? O96 C95 O166 135(5) . . ? O96 C95 N94 113(4) . . ? O166 C95 N94 110(4) . . ? O065 C75 C703 107(3) . . ? N7 C402 C403 126(3) . . ? N7 C402 C159 122(3) . . ? C403 C402 C159 112(3) . . ? O412 C411 O413 134(3) . . ? O412 C411 C196 116(3) . . ? O413 C411 C196 110(3) . . ? O68 C404 C900 110(5) . . ? C402 C403 C185 131(3) . . ? C402 C403 Cl13 117(3) . . ? C185 C403 Cl13 112(2) . . ? C197 C407 C408 113(3) . . ? C197 C407 C701 107(3) . . ? C408 C407 C701 110(3) . . ? O220 C410 C644 97(3) . . ? C176 C405 C777 102(4) . . ? C176 C405 C406 105(3) . . ? C777 C405 C406 113(4) . . ? C629 C500 C320 86(3) . . ? C65 C400 C401 129(7) . . ? C65 C400 C64 103(6) . . ? C401 C400 C64 97(5) . . ? C666 C675 C189 100(5) . . ? O93 C702 C889 103(4) . . ? C623 C703 C75 111(4) . . ? C623 C703 C622 100(4) . . ? C75 C703 C622 114(4) . . ? C567 C900 C404 97(6) . . ? C231 C598 C63 111(3) . . ? C745 C799 C880 106(6) . . ? C745 C799 C244 98(5) . . ? C880 C799 C244 113(5) . . ? C980 C644 C410 83(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C70 N11 C040 C102 -177(2) . . . . ? C70 N11 C040 C162 -2(3) . . . . ? C180 N15 C041 C043 180(2) . . . . ? C180 N15 C041 C109 -1(4) . . . . ? N16 C1 C043 C041 -177(2) . . . . ? C076 C1 C043 C041 -2(4) . . . . ? N16 C1 C043 Cl7 0(3) . . . . ? C076 C1 C043 Cl7 175.5(18) . . . . ? N15 C041 C043 C1 -180(2) . . . . ? C109 C041 C043 C1 1(4) . . . . ? N15 C041 C043 Cl7 3(3) . . . . ? C109 C041 C043 Cl7 -176.3(18) . . . . ? C043 C1 N16 C49 -165(3) . . . . ? C076 C1 N16 C49 20(4) . . . . ? C40 N22 C055 C192 -168(3) . . . . ? C40 N22 C055 C088 10(4) . . . . ? C223 N10 C060 C102 -167(3) . . . . ? C223 N10 C060 C199 19(4) . . . . ? C99 N17 C062 C057 1(4) . . . . ? C99 N17 C062 C192 178(2) . . . . ? C075 C057 C062 N17 -179(3) . . . . ? C086 C057 C062 N17 1(4) . . . . ? C075 C057 C062 C192 3(4) . . . . ? C086 C057 C062 C192 -177(2) . . . . ? C131 N14 C064 C182 11(4) . . . . ? C131 N14 C064 C163 -170(2) . . . . ? C093 N3 C072 C104 -6(4) . . . . ? C093 N3 C072 C22 -179.2(19) . . . . ? C086 C057 C075 C088 177(3) . . . . ? C062 C057 C075 C088 -2(5) . . . . ? C043 C1 C076 C128 2(4) . . . . ? N16 C1 C076 C128 177(2) . . . . ? C118 C058 C078 C044 -2(3) . . . . ? C132 C044 C078 C058 179(2) . . . . ? C24 C044 C078 C058 1(3) . . . . ? C138 N2 C084 C179 5(4) . . . . ? C138 N2 C084 C177 180(2) . . . . ? C46 N12 C085 C73 11(3) . . . . ? C46 N12 C085 C079 -170(2) . . . . ? C129 C079 C085 N12 -178.2(19) . . . . ? Cl16 C079 C085 N12 -1(3) . . . . ? C129 C079 C085 C73 1(3) . . . . ? Cl16 C079 C085 C73 178.3(17) . . . . ? C075 C057 C086 C193 -179(3) . . . . ? C062 C057 C086 C193 0(4) . . . . ? C075 C057 C086 O777 0(4) . . . . ? C062 C057 C086 O777 179(2) . . . . ? C057 C075 C088 C055 1(4) . . . . ? C192 C055 C088 C075 -1(4) . . . . ? N22 C055 C088 C075 -180(2) . . . . ? C27 N9 C092 C123 4(4) . . . . ? C27 N9 C092 C117 178(2) . . . . ? C072 N3 C093 C147 3(4) . . . . ? C072 N3 C093 C099 -176(2) . . . . ? C48 N50 C096 C136 -1(3) . . . . ? C48 N50 C096 C107 -180(2) . . . . ? C141 C038 C097 N100 -179(3) . . . . ? Cl4 C038 C097 N100 1(4) . . . . ? C141 C038 C097 C53 0(4) . . . . ? Cl4 C038 C097 C53 179.6(19) . . . . ? N3 C093 C099 C124 -177(2) . . . . ? C147 C093 C099 C124 4(4) . . . . ? N3 C093 C099 Cl10 -7(3) . . . . ? C147 C093 C099 Cl10 174.3(18) . . . . ? N11 C040 C102 C060 -178(2) . . . . ? C162 C040 C102 C060 6(3) . . . . ? N11 C040 C102 Cl15 -2(3) . . . . ? C162 C040 C102 Cl15 -177.7(15) . . . . ? N10 C060 C102 C040 180(2) . . . . ? C199 C060 C102 C040 -6(4) . . . . ? N10 C060 C102 Cl15 4(3) . . . . ? C199 C060 C102 Cl15 177.9(16) . . . . ? C63 N5 C103 C25 2.1(18) . . . . ? C63 N5 C103 C161 -177(2) . . . . ? N3 C072 C104 C211 4(4) . . . . ? C22 C072 C104 C211 177(2) . . . . ? N50 C096 C107 C47 179(2) . . . . ? C136 C096 C107 C47 1(3) . . . . ? N50 C096 C107 Cl6 -1(3) . . . . ? C136 C096 C107 Cl6 -179.1(17) . . . . ? N15 C041 C109 C128 -180(2) . . . . ? C043 C041 C109 C128 -1(3) . . . . ? N15 C041 C109 C146 -1(3) . . . . ? C043 C041 C109 C146 178(2) . . . . ? C196 N13 C116 C163 179(3) . . . . ? C196 N13 C116 C145 2(4) . . . . ? N9 C092 C117 C150 -176(2) . . . . ? C123 C092 C117 C150 -2(4) . . . . ? N9 C092 C117 Cl14 3(3) . . . . ? C123 C092 C117 Cl14 177(2) . . . . ? C24 C112 C118 N23 179.2(19) . . . . ? Cl11 C112 C118 N23 -4(3) . . . . ? C24 C112 C118 C058 1(3) . . . . ? Cl11 C112 C118 C058 177.9(16) . . . . ? C22 N23 C118 C112 -169(2) . . . . ? C22 N23 C118 C058 9(3) . . . . ? C078 C058 C118 C112 1(3) . . . . ? C078 C058 C118 N23 -177.0(19) . . . . ? C165 N21 C120 C173 5(3) . . . . ? C165 N21 C120 C095 -177.3(19) . . . . ? C149 C095 C120 N21 -177.7(19) . . . . ? Cl2 C095 C120 N21 -4(3) . . . . ? C149 C095 C120 C173 0(3) . . . . ? Cl2 C095 C120 C173 174.0(19) . . . . ? C038 C097 N100 C100 -177(3) . . . . ? C53 C097 N100 C100 4(4) . . . . ? N9 C092 C123 C28 -4(4) . . . . ? C117 C092 C123 C28 -178(3) . . . . ? N9 C092 C123 C26 175(2) . . . . ? C117 C092 C123 C26 0(4) . . . . ? C10 N1 C124 C099 -177(2) . . . . ? C10 N1 C124 C190 10(4) . . . . ? C093 C099 C124 N1 179(2) . . . . ? Cl10 C099 C124 N1 9(4) . . . . ? C093 C099 C124 C190 -8(4) . . . . ? Cl10 C099 C124 C190 -178.8(19) . . . . ? C25 C111 C125 C187 4(4) . . . . ? C781 O51 C126 C155 18(4) . . . . ? C781 O51 C126 C136 -167(2) . . . . ? C146 C109 C128 C076 -178(2) . . . . ? C041 C109 C128 C076 1(4) . . . . ? C1 C076 C128 C109 -2(4) . . . . ? C085 C079 C129 N79 -178.0(19) . . . . ? Cl16 C079 C129 N79 5(3) . . . . ? C085 C079 C129 C081 -3(4) . . . . ? Cl16 C079 C129 C081 179.9(18) . . . . ? C167 N79 C129 C079 178(2) . . . . ? C167 N79 C129 C081 3(3) . . . . ? C151 C081 C129 C079 2(3) . . . . ? C74 C081 C129 C079 -177(2) . . . . ? C151 C081 C129 N79 177.6(19) . . . . ? C74 C081 C129 N79 -2(3) . . . . ? C24 N4 C130 C148 3(4) . . . . ? C24 N4 C130 C62 179(2) . . . . ? C064 N14 C131 O6 1(4) . . . . ? C064 N14 C131 C180 177(2) . . . . ? C230 O4 C132 C044 179(2) . . . . ? C230 O4 C132 C148 -2(4) . . . . ? C078 C044 C132 O4 1(3) . . . . ? C24 C044 C132 O4 178.2(19) . . . . ? C078 C044 C132 C148 -178(2) . . . . ? C24 C044 C132 C148 -1(3) . . . . ? N50 C096 C136 C126 4(3) . . . . ? C107 C096 C136 C126 -178(2) . . . . ? N50 C096 C136 C316 -179(2) . . . . ? C107 C096 C136 C316 -1(3) . . . . ? C155 C126 C136 C096 -5(3) . . . . ? O51 C126 C136 C096 178.6(19) . . . . ? C155 C126 C136 C316 179(2) . . . . ? O51 C126 C136 C316 3(3) . . . . ? C315 C316 C136 C096 1(3) . . . . ? C315 C316 C136 C126 177(3) . . . . ? C084 N2 C138 C083 -2(4) . . . . ? C084 N2 C138 C10 175(2) . . . . ? C191 C083 C138 N2 -2(4) . . . . ? C191 C083 C138 C10 -179(2) . . . . ? C193 C086 O777 C208 -3(5) . . . . ? C057 C086 O777 C208 178(2) . . . . ? C097 C038 C141 N20 180(3) . . . . ? Cl4 C038 C141 N20 0(4) . . . . ? C097 C038 C141 C074 1(5) . . . . ? Cl4 C038 C141 C074 -179(2) . . . . ? C156 N20 C141 C038 179(3) . . . . ? C156 N20 C141 C074 -1(5) . . . . ? C154 C074 C141 C038 -1(4) . . . . ? C154 C074 C141 N20 -180(3) . . . . ? C183 C139 C143 C305 6(5) . . . . ? C90 N92 C144 C41 179(2) . . . . ? C90 N92 C144 C066 0(4) . . . . ? C206 C066 C144 N92 0(3) . . . . ? C206 C066 C144 C41 -179(2) . . . . ? N13 C116 C145 C224 2(4) . . . . ? C163 C116 C145 C224 -175(3) . . . . ? N13 C116 C145 C105 175(2) . . . . ? C163 C116 C145 C105 -2(4) . . . . ? C182 C105 C145 C224 179(3) . . . . ? C182 C105 C145 C116 7(4) . . . . ? C180 C069 C146 C109 -8(4) . . . . ? C180 C069 C146 O7 -176(2) . . . . ? C128 C109 C146 C069 -175(3) . . . . ? C041 C109 C146 C069 6(4) . . . . ? C128 C109 C146 O7 -6(4) . . . . ? C041 C109 C146 O7 176(2) . . . . ? C197 O7 C146 C069 -6(3) . . . . ? C197 O7 C146 C109 -177(2) . . . . ? N3 C093 C147 C211 2(4) . . . . ? C099 C093 C147 C211 -179(2) . . . . ? N3 C093 C147 C168 -179(2) . . . . ? C099 C093 C147 C168 0(4) . . . . ? N4 C130 C148 C132 -2(4) . . . . ? C62 C130 C148 C132 -178(2) . . . . ? O4 C132 C148 C130 -178(2) . . . . ? C044 C132 C148 C130 1(4) . . . . ? C41 N42 C149 C095 -177(2) . . . . ? C41 N42 C149 C164 2(4) . . . . ? C120 C095 C149 N42 178(2) . . . . ? Cl2 C095 C149 N42 4(3) . . . . ? C120 C095 C149 C164 -2(3) . . . . ? Cl2 C095 C149 C164 -175.6(19) . . . . ? C26 C119 C150 N8 -174(3) . . . . ? C26 C119 C150 C117 10(5) . . . . ? C243 N8 C150 C119 7(5) . . . . ? C243 N8 C150 C117 -176(2) . . . . ? C092 C117 C150 C119 -3(4) . . . . ? Cl14 C117 C150 C119 178(2) . . . . ? C092 C117 C150 N8 -179(2) . . . . ? Cl14 C117 C150 N8 2(3) . . . . ? C74 C081 C151 C73 179(2) . . . . ? C129 C081 C151 C73 0(3) . . . . ? C311 N306 C152 C184 -179(3) . . . . ? C311 N306 C152 C305 -1(4) . . . . ? C141 C074 C154 C53 0(5) . . . . ? O51 C126 C155 C48 178(3) . . . . ? C136 C126 C155 C48 3(4) . . . . ? C141 N20 C156 O10 5(5) . . . . ? C141 N20 C156 C99 -178(3) . . . . ? N5 C103 C161 C187 -178(2) . . . . ? C25 C103 C161 C187 3(3) . . . . ? N5 C103 C161 Cl12 -3(2) . . . . ? C25 C103 C161 Cl12 177.2(15) . . . . ? C199 C122 C162 C44 -179(2) . . . . ? C199 C122 C162 C040 0(4) . . . . ? N11 C040 C162 C122 -179(2) . . . . ? C102 C040 C162 C122 -3(3) . . . . ? N11 C040 C162 C44 1(3) . . . . ? C102 C040 C162 C44 176(2) . . . . ? N13 C116 C163 C064 -178(2) . . . . ? C145 C116 C163 C064 -1(4) . . . . ? N13 C116 C163 Cl8 4(4) . . . . ? C145 C116 C163 Cl8 -179(2) . . . . ? N14 C064 C163 C116 -179(2) . . . . ? C182 C064 C163 C116 0(3) . . . . ? N14 C064 C163 Cl8 -1(3) . . . . ? C182 C064 C163 Cl8 178.1(19) . . . . ? N42 C149 C164 C169 -177(2) . . . . ? C095 C149 C164 C169 2(4) . . . . ? C120 N21 C165 C108 -7(3) . . . . ? C120 N21 C165 C40 178.9(18) . . . . ? C212 C108 C165 N21 4(3) . . . . ? C212 C108 C165 C40 178.5(19) . . . . ? C129 N79 C167 C153 2(4) . . . . ? C129 N79 C167 C76 173.3(19) . . . . ? C74 C153 C167 N79 -9(4) . . . . ? C74 C153 C167 C76 -179(2) . . . . ? C211 C147 C168 C190 -179(3) . . . . ? C093 C147 C168 C190 1(4) . . . . ? C149 C164 C169 C173 -2(4) . . . . ? C164 C169 C173 C212 179(2) . . . . ? C164 C169 C173 C120 0(3) . . . . ? N21 C120 C173 C212 0(3) . . . . ? C095 C120 C173 C212 -178(2) . . . . ? N21 C120 C173 C169 178(2) . . . . ? C095 C120 C173 C169 0(4) . . . . ? C212 O20 C176 C405 168(2) . . . . ? N2 C084 C177 C209 -176(3) . . . . ? C179 C084 C177 C209 0(4) . . . . ? N2 C084 C177 Cl9 7(4) . . . . ? C179 C084 C177 Cl9 -178(2) . . . . ? C211 O2 C178 C201 162(3) . . . . ? N2 C084 C179 C191 -3(5) . . . . ? C177 C084 C179 C191 -178(3) . . . . ? N2 C084 C179 C60 175(3) . . . . ? C177 C084 C179 C60 0(4) . . . . ? C041 N15 C180 C131 -180(2) . . . . ? C041 N15 C180 C069 0(4) . . . . ? O6 C131 C180 N15 178(2) . . . . ? N14 C131 C180 N15 3(4) . . . . ? O6 C131 C180 C069 -1(4) . . . . ? N14 C131 C180 C069 -176(2) . . . . ? C146 C069 C180 N15 4(4) . . . . ? C146 C069 C180 C131 -176(2) . . . . ? C145 C105 C182 C064 -8(4) . . . . ? N14 C064 C182 C105 -176(3) . . . . ? C163 C064 C182 C105 5(4) . . . . ? C300 N43 C183 C184 -161(3) . . . . ? C300 N43 C183 C139 11(5) . . . . ? C143 C139 C183 N43 -177(3) . . . . ? C143 C139 C183 C184 -4(4) . . . . ? N306 C152 C184 C183 175(3) . . . . ? C305 C152 C184 C183 -3(4) . . . . ? N306 C152 C184 Cl5 -3(4) . . . . ? C305 C152 C184 Cl5 178.8(17) . . . . ? N43 C183 C184 C152 176(3) . . . . ? C139 C183 C184 C152 3(4) . . . . ? N43 C183 C184 Cl5 -6(3) . . . . ? C139 C183 C184 Cl5 -178.6(17) . . . . ? C205 N6 C185 C403 -166(3) . . . . ? C205 N6 C185 C66 13(6) . . . . ? C103 C161 C187 N25 178(2) . . . . ? Cl12 C161 C187 N25 4(4) . . . . ? C103 C161 C187 C125 -3(4) . . . . ? Cl12 C161 C187 C125 -177.7(19) . . . . ? C62 N25 C187 C161 180(3) . . . . ? C62 N25 C187 C125 1(4) . . . . ? C111 C125 C187 C161 1(4) . . . . ? C111 C125 C187 N25 179(2) . . . . ? C910 C186 O80 C61 -56(4) . . . . ? C317 C186 O80 C61 -172(3) . . . . ? C225 C186 O80 C61 70(4) . . . . ? C191 O1 C189 C675 -174(4) . . . . ? C147 C168 C190 C124 -5(4) . . . . ? N1 C124 C190 C168 -178(2) . . . . ? C099 C124 C190 C168 9(4) . . . . ? C60 C179 C191 C083 -179(3) . . . . ? C084 C179 C191 C083 -1(5) . . . . ? C60 C179 C191 O1 3(5) . . . . ? C084 C179 C191 O1 -179(2) . . . . ? C138 C083 C191 C179 3(5) . . . . ? C138 C083 C191 O1 -178(2) . . . . ? C189 O1 C191 C179 170(3) . . . . ? C189 O1 C191 C083 -8(4) . . . . ? N22 C055 C192 C062 -179(2) . . . . ? C088 C055 C192 C062 2(4) . . . . ? N22 C055 C192 Cl3 -4(4) . . . . ? C088 C055 C192 Cl3 178(2) . . . . ? N17 C062 C192 C055 179(3) . . . . ? C057 C062 C192 C055 -3(4) . . . . ? N17 C062 C192 Cl3 4(4) . . . . ? C057 C062 C192 Cl3 -178.3(19) . . . . ? O777 C086 C193 C99 178(3) . . . . ? C057 C086 C193 C99 -3(5) . . . . ? C116 N13 C196 C157 4(4) . . . . ? C116 N13 C196 C411 174(2) . . . . ? C224 C157 C196 N13 -12(4) . . . . ? C224 C157 C196 C411 178(2) . . . . ? C146 O7 C197 C407 177(2) . . . . ? C162 C122 C199 C060 0(4) . . . . ? N10 C060 C199 C122 176(2) . . . . ? C102 C060 C199 C122 3(3) . . . . ? C44 O72 C200 C319 178(2) . . . . ? O2 C178 C201 C239 -70(3) . . . . ? O2 C178 C201 C246 178(3) . . . . ? C90 C106 C202 C242 1(4) . . . . ? Cl1 C106 C202 C242 179(2) . . . . ? C90 C106 C202 N94 -178(2) . . . . ? Cl1 C106 C202 N94 -1(3) . . . . ? C95 N94 C202 C242 -9(5) . . . . ? C95 N94 C202 C106 170(3) . . . . ? C227 C159 C67 C66 177(4) . . . . ? C402 C159 C67 C66 1(6) . . . . ? C185 N6 C205 O65 -3(5) . . . . ? C185 N6 C205 C63 170(3) . . . . ? C702 O93 C206 C91 172(3) . . . . ? C702 O93 C206 C066 -13(4) . . . . ? C144 C066 C206 C91 -4(4) . . . . ? C144 C066 C206 O93 -178(2) . . . . ? C086 O777 C208 C215 -173(2) . . . . ? C61 N60 C209 C133 -10(5) . . . . ? C61 N60 C209 C177 168(3) . . . . ? C60 C133 C209 N60 176(3) . . . . ? C60 C133 C209 C177 -1(4) . . . . ? C084 C177 C209 N60 -177(3) . . . . ? Cl9 C177 C209 N60 1(4) . . . . ? C084 C177 C209 C133 1(4) . . . . ? Cl9 C177 C209 C133 179(2) . . . . ? C093 C147 C211 C104 -3(4) . . . . ? C168 C147 C211 C104 177(2) . . . . ? C093 C147 C211 O2 177(2) . . . . ? C168 C147 C211 O2 -2(4) . . . . ? C072 C104 C211 C147 1(4) . . . . ? C072 C104 C211 O2 180(2) . . . . ? C178 O2 C211 C147 -168(2) . . . . ? C178 O2 C211 C104 13(4) . . . . ? C169 C173 C212 C108 179(2) . . . . ? C120 C173 C212 C108 -2(4) . . . . ? C169 C173 C212 O20 -4(4) . . . . ? C120 C173 C212 O20 174(2) . . . . ? C165 C108 C212 C173 1(3) . . . . ? C165 C108 C212 O20 -176(2) . . . . ? C176 O20 C212 C173 -169(2) . . . . ? C176 O20 C212 C108 8(3) . . . . ? O777 C208 C215 C783 -78(3) . . . . ? O777 C208 C215 C609 -180(3) . . . . ? C402 N7 C217 C243 178(3) . . . . ? C402 N7 C217 C195 -11(5) . . . . ? C227 C195 C217 N7 13(5) . . . . ? C227 C195 C217 C243 -175(3) . . . . ? C060 N10 C223 O43 -2(5) . . . . ? C060 N10 C223 C27 179(2) . . . . ? C116 C145 C224 O5 -176(2) . . . . ? C105 C145 C224 O5 12(5) . . . . ? C116 C145 C224 C157 -11(4) . . . . ? C105 C145 C224 C157 176(3) . . . . ? C320 O5 C224 C145 180(3) . . . . ? C320 O5 C224 C157 15(4) . . . . ? C196 C157 C224 C145 16(4) . . . . ? C196 C157 C224 O5 -180(2) . . . . ? C101 O101 C226 C207 -174(3) . . . . ? C237 C207 C226 O101 -176(4) . . . . ? C234 C207 C226 O101 -68(4) . . . . ? C217 C195 C227 C159 -8(7) . . . . ? C217 C195 C227 O68 -176(2) . . . . ? C67 C159 C227 C195 -175(4) . . . . ? C402 C159 C227 C195 2(7) . . . . ? C67 C159 C227 O68 -7(7) . . . . ? C402 C159 C227 O68 170(3) . . . . ? C404 O68 C227 C195 20(5) . . . . ? C404 O68 C227 C159 -151(4) . . . . ? C132 O4 C230 C218 -178(3) . . . . ? C879 C218 C230 O4 55(5) . . . . ? C778 C218 C230 O4 177(4) . . . . ? C64 O137 C231 C598 7(3) . . . . ? C64 O137 C231 C25 -166(2) . . . . ? C95 O96 C235 C656 -60(4) . . . . ? C95 O96 C235 C233 -172(3) . . . . ? C95 O96 C235 C236 76(4) . . . . ? C106 C202 C242 C222 0(4) . . . . ? N94 C202 C242 C222 179(2) . . . . ? C91 C222 C242 C202 0(4) . . . . ? N7 C217 C243 O69 176(3) . . . . ? C195 C217 C243 O69 4(5) . . . . ? N7 C217 C243 N8 2(4) . . . . ? C195 C217 C243 N8 -170(2) . . . . ? C150 N8 C243 O69 6(4) . . . . ? C150 N8 C243 C217 -180(3) . . . . ? C28 O30 C244 C799 150(4) . . . . ? C125 C111 C25 C103 -5(4) . . . . ? C125 C111 C25 C231 -178(3) . . . . ? N5 C103 C25 C111 -178(2) . . . . ? C161 C103 C25 C111 1(3) . . . . ? N5 C103 C25 C231 -4(2) . . . . ? C161 C103 C25 C231 175.8(19) . . . . ? C598 C231 C25 C111 179(3) . . . . ? O137 C231 C25 C111 -9(3) . . . . ? C598 C231 C25 C103 5(3) . . . . ? O137 C231 C25 C103 177.2(17) . . . . ? C130 N4 C24 C112 176(2) . . . . ? C130 N4 C24 C044 -2(3) . . . . ? C118 C112 C24 N4 180(2) . . . . ? Cl11 C112 C24 N4 3(3) . . . . ? C118 C112 C24 C044 -2(3) . . . . ? Cl11 C112 C24 C044 -179.1(16) . . . . ? C132 C044 C24 N4 2(3) . . . . ? C078 C044 C24 N4 179(2) . . . . ? C132 C044 C24 C112 -176(2) . . . . ? C078 C044 C24 C112 1(3) . . . . ? C149 N42 C41 O034 4(4) . . . . ? C149 N42 C41 C144 -177(2) . . . . ? N92 C144 C41 O034 179(2) . . . . ? C066 C144 C41 O034 -2(3) . . . . ? N92 C144 C41 N42 0(3) . . . . ? C066 C144 C41 N42 178.8(18) . . . . ? C124 N1 C10 O21 1(5) . . . . ? C124 N1 C10 C138 177(3) . . . . ? N2 C138 C10 O21 176(3) . . . . ? C083 C138 C10 O21 -6(4) . . . . ? N2 C138 C10 N1 0(4) . . . . ? C083 C138 C10 N1 178(2) . . . . ? C313 N314 C47 C315 6(4) . . . . ? C313 N314 C47 C107 -173(2) . . . . ? C096 C107 C47 N314 178(2) . . . . ? Cl6 C107 C47 N314 -2(3) . . . . ? C096 C107 C47 C315 -1(3) . . . . ? Cl6 C107 C47 C315 179.3(19) . . . . ? C074 C154 C53 C101 179(4) . . . . ? C074 C154 C53 C097 1(5) . . . . ? N100 C097 C53 C154 178(3) . . . . ? C038 C097 C53 C154 -1(4) . . . . ? N100 C097 C53 C101 -1(4) . . . . ? C038 C097 C53 C101 -179(3) . . . . ? C70 C45 C44 C162 -2(4) . . . . ? C70 C45 C44 O72 -177.8(18) . . . . ? C122 C162 C44 C45 -179(3) . . . . ? C040 C162 C44 C45 2(4) . . . . ? C122 C162 C44 O72 -3(4) . . . . ? C040 C162 C44 O72 177.7(18) . . . . ? C200 O72 C44 C45 1(3) . . . . ? C200 O72 C44 C162 -175(2) . . . . ? C085 N12 C46 O71 -1(4) . . . . ? C085 N12 C46 C70 178.4(19) . . . . ? C118 N23 C22 O3 2(4) . . . . ? C118 N23 C22 C072 175.6(18) . . . . ? C104 C072 C22 O3 15(4) . . . . ? N3 C072 C22 O3 -171(2) . . . . ? C104 C072 C22 N23 -159(2) . . . . ? N3 C072 C22 N23 14(3) . . . . ? C150 C119 C26 C123 -11(5) . . . . ? C092 C123 C26 C119 6(4) . . . . ? C28 C123 C26 C119 -176(3) . . . . ? C27 C29 C28 C123 -2(5) . . . . ? C27 C29 C28 O30 -178(2) . . . . ? C092 C123 C28 C29 3(4) . . . . ? C26 C123 C28 C29 -175(3) . . . . ? C092 C123 C28 O30 180(2) . . . . ? C26 C123 C28 O30 1(4) . . . . ? C244 O30 C28 C29 9(4) . . . . ? C244 O30 C28 C123 -167(3) . . . . ? C126 C155 C48 N50 0(4) . . . . ? C126 C155 C48 C49 180(2) . . . . ? C096 N50 C48 C155 -1(3) . . . . ? C096 N50 C48 C49 179.3(19) . . . . ? C055 N22 C40 O045 -2(4) . . . . ? C055 N22 C40 C165 174(2) . . . . ? N21 C165 C40 O045 -171(2) . . . . ? C108 C165 C40 O045 14(3) . . . . ? N21 C165 C40 N22 14(3) . . . . ? C108 C165 C40 N22 -161(2) . . . . ? C092 N9 C27 C29 -3(4) . . . . ? C092 N9 C27 C223 177(2) . . . . ? C28 C29 C27 N9 2(5) . . . . ? C28 C29 C27 C223 -178(2) . . . . ? O43 C223 C27 N9 -173(3) . . . . ? N10 C223 C27 N9 7(4) . . . . ? O43 C223 C27 C29 7(4) . . . . ? N10 C223 C27 C29 -173(2) . . . . ? C1 N16 C49 O063 0(4) . . . . ? C1 N16 C49 C48 177(2) . . . . ? C155 C48 C49 N16 -172(2) . . . . ? N50 C48 C49 N16 8(3) . . . . ? C155 C48 C49 O063 6(4) . . . . ? N50 C48 C49 O063 -174(2) . . . . ? C040 N11 C70 C45 2(3) . . . . ? C040 N11 C70 C46 -177(2) . . . . ? C44 C45 C70 N11 0(3) . . . . ? C44 C45 C70 C46 179.6(19) . . . . ? O71 C46 C70 N11 -180(2) . . . . ? N12 C46 C70 N11 1(3) . . . . ? O71 C46 C70 C45 1(3) . . . . ? N12 C46 C70 C45 -178.2(17) . . . . ? C062 N17 C99 C193 -3(4) . . . . ? C062 N17 C99 C156 -180(3) . . . . ? C086 C193 C99 N17 5(5) . . . . ? C086 C193 C99 C156 -179(3) . . . . ? O10 C156 C99 N17 -179(2) . . . . ? N20 C156 C99 N17 3(5) . . . . ? O10 C156 C99 C193 5(4) . . . . ? N20 C156 C99 C193 -173(3) . . . . ? C194 O78 C76 O158 10(5) . . . . ? C194 O78 C76 C167 -178(2) . . . . ? N79 C167 C76 O78 17(3) . . . . ? C153 C167 C76 O78 -172(2) . . . . ? N79 C167 C76 O158 -170(2) . . . . ? C153 C167 C76 O158 1(4) . . . . ? C47 N314 C313 O061 5(4) . . . . ? C47 N314 C313 C311 -178(2) . . . . ? C152 N306 C311 C313 -178(2) . . . . ? C152 N306 C311 C312 -2(4) . . . . ? O061 C313 C311 N306 178(3) . . . . ? N314 C313 C311 N306 2(3) . . . . ? O061 C313 C311 C312 2(4) . . . . ? N314 C313 C311 C312 -174.4(19) . . . . ? C310 C312 C311 N306 2(4) . . . . ? C310 C312 C311 C313 179(2) . . . . ? C183 N43 C300 C100 174(3) . . . . ? C183 N43 C300 O40 -4(5) . . . . ? C187 N25 C62 O082 0(5) . . . . ? C187 N25 C62 C130 -179(2) . . . . ? C148 C130 C62 O082 2(4) . . . . ? N4 C130 C62 O082 -174(2) . . . . ? C148 C130 C62 N25 -178(2) . . . . ? N4 C130 C62 N25 6(4) . . . . ? C081 C151 C73 C085 -2(4) . . . . ? N12 C085 C73 C151 -180(2) . . . . ? C079 C085 C73 C151 1(3) . . . . ? C167 C153 C74 O065 179(2) . . . . ? C167 C153 C74 C081 10(4) . . . . ? C75 O065 C74 C153 17(4) . . . . ? C75 O065 C74 C081 -173(2) . . . . ? C151 C081 C74 C153 177(2) . . . . ? C129 C081 C74 C153 -4(3) . . . . ? C151 C081 C74 O065 5(4) . . . . ? C129 C081 C74 O065 -176.0(19) . . . . ? C136 C316 C315 C47 -1(4) . . . . ? N314 C47 C315 C316 -178(2) . . . . ? C107 C47 C315 C316 1(4) . . . . ? C139 C143 C305 C310 177(3) . . . . ? C139 C143 C305 C152 -6(5) . . . . ? N306 C152 C305 C143 -175(2) . . . . ? C184 C152 C305 C143 4(3) . . . . ? N306 C152 C305 C310 4(3) . . . . ? C184 C152 C305 C310 -178(2) . . . . ? C202 C106 C90 N92 -179(2) . . . . ? Cl1 C106 C90 N92 4(3) . . . . ? C202 C106 C90 C91 -2(4) . . . . ? Cl1 C106 C90 C91 -179(2) . . . . ? C144 N92 C90 C106 -179(2) . . . . ? C144 N92 C90 C91 3(3) . . . . ? C231 O137 C64 C400 177(3) . . . . ? C311 C312 C310 C305 1(5) . . . . ? C311 C312 C310 O220 -180(2) . . . . ? C143 C305 C310 C312 174(4) . . . . ? C152 C305 C310 C312 -4(5) . . . . ? C143 C305 C310 O220 -5(5) . . . . ? C152 C305 C310 O220 177(2) . . . . ? C410 O220 C310 C312 29(4) . . . . ? C410 O220 C310 C305 -152(3) . . . . ? O40 C300 C100 N100 -171(3) . . . . ? N43 C300 C100 N100 12(5) . . . . ? O40 C300 C100 C214 11(6) . . . . ? N43 C300 C100 C214 -166(3) . . . . ? C097 N100 C100 C300 177(3) . . . . ? C097 N100 C100 C214 -5(5) . . . . ? C101 C214 C100 C300 -179(3) . . . . ? C101 C214 C100 N100 3(5) . . . . ? C100 C214 C101 C53 1(6) . . . . ? C100 C214 C101 O101 -177(3) . . . . ? C154 C53 C101 C214 180(3) . . . . ? C097 C53 C101 C214 -2(5) . . . . ? C154 C53 C101 O101 -2(5) . . . . ? C097 C53 C101 O101 176(2) . . . . ? C226 O101 C101 C214 8(5) . . . . ? C226 O101 C101 C53 -171(3) . . . . ? C159 C67 C66 C185 -3(6) . . . . ? N6 C185 C66 C67 -177(3) . . . . ? C403 C185 C66 C67 3(5) . . . . ? O93 C206 C91 C90 -178(2) . . . . ? C066 C206 C91 C90 7(5) . . . . ? O93 C206 C91 C222 -4(4) . . . . ? C066 C206 C91 C222 -179(3) . . . . ? C106 C90 C91 C206 176(3) . . . . ? N92 C90 C91 C206 -7(4) . . . . ? C106 C90 C91 C222 2(4) . . . . ? N92 C90 C91 C222 179(2) . . . . ? C242 C222 C91 C206 -175(3) . . . . ? C242 C222 C91 C90 -1(4) . . . . ? C224 O5 C320 C500 151(3) . . . . ? C191 C179 C60 C133 178(3) . . . . ? C084 C179 C60 C133 0(5) . . . . ? C209 C133 C60 C179 1(5) . . . . ? O72 C200 C319 C181 174(2) . . . . ? O72 C200 C319 C780 -74(3) . . . . ? O65 C205 C63 N5 -169(3) . . . . ? N6 C205 C63 N5 20(4) . . . . ? O65 C205 C63 C598 8(5) . . . . ? N6 C205 C63 C598 -163(3) . . . . ? C103 N5 C63 C205 175(2) . . . . ? C103 N5 C63 C598 -1(3) . . . . ? C186 O80 C61 O210 -20(6) . . . . ? C186 O80 C61 N60 176(3) . . . . ? C209 N60 C61 O80 177(3) . . . . ? C209 N60 C61 O210 9(5) . . . . ? C235 O96 C95 O166 -21(6) . . . . ? C235 O96 C95 N94 170(3) . . . . ? C202 N94 C95 O96 178(3) . . . . ? C202 N94 C95 O166 6(5) . . . . ? C74 O065 C75 C703 175(3) . . . . ? C217 N7 C402 C403 -179(3) . . . . ? C217 N7 C402 C159 3(5) . . . . ? C227 C159 C402 N7 2(5) . . . . ? C67 C159 C402 N7 179(3) . . . . ? C227 C159 C402 C403 -177(3) . . . . ? C67 C159 C402 C403 1(4) . . . . ? C175 O413 C411 O412 8(5) . . . . ? C175 O413 C411 C196 -177(2) . . . . ? N13 C196 C411 O412 -169(3) . . . . ? C157 C196 C411 O412 2(4) . . . . ? N13 C196 C411 O413 15(3) . . . . ? C157 C196 C411 O413 -173(2) . . . . ? C227 O68 C404 C900 106(5) . . . . ? N7 C402 C403 C185 -179(3) . . . . ? C159 C402 C403 C185 -1(5) . . . . ? N7 C402 C403 Cl13 1(5) . . . . ? C159 C402 C403 Cl13 179(2) . . . . ? N6 C185 C403 C402 178(3) . . . . ? C66 C185 C403 C402 -1(5) . . . . ? N6 C185 C403 Cl13 -2(4) . . . . ? C66 C185 C403 Cl13 179(2) . . . . ? O7 C197 C407 C408 173(2) . . . . ? O7 C197 C407 C701 -65(3) . . . . ? C310 O220 C410 C644 138(3) . . . . ? O20 C176 C405 C777 175(3) . . . . ? O20 C176 C405 C406 -68(3) . . . . ? O5 C320 C500 C629 80(3) . . . . ? O137 C64 C400 C65 177(5) . . . . ? O137 C64 C400 C401 -50(5) . . . . ? O1 C189 C675 C666 43(7) . . . . ? C206 O93 C702 C889 -170(3) . . . . ? C676 C889 C702 O93 178(4) . . . . ? O065 C75 C703 C623 -70(5) . . . . ? O065 C75 C703 C622 42(5) . . . . ? O68 C404 C900 C567 65(6) . . . . ? C25 C231 C598 C63 -4(3) . . . . ? O137 C231 C598 C63 -175(2) . . . . ? C205 C63 C598 C231 -174(2) . . . . ? N5 C63 C598 C231 2(3) . . . . ? O30 C244 C799 C745 66(6) . . . . ? O30 C244 C799 C880 -45(6) . . . . ? O220 C410 C644 C980 -108(4) . . . . ? _diffrn_measured_fraction_theta_max 0.867 _diffrn_reflns_theta_full 43.99 _diffrn_measured_fraction_theta_full 0.867 _refine_diff_density_max 1.058 _refine_diff_density_min -0.801 _refine_diff_density_rms 0.208 # Attachment 'paper_end.cif' data_squeezed _database_code_depnum_ccdc_archive 'CCDC 745835' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C118 H114 Cl8 N16 O19' _chemical_formula_weight 2343.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.428(6) _cell_length_b 36.642(7) _cell_length_c 24.101(5) _cell_angle_alpha 90.00 _cell_angle_beta 114.01(3) _cell_angle_gamma 90.00 _cell_volume 25353(9) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 379 _cell_measurement_theta_min 44.00 _cell_measurement_theta_max 2.31 _exptl_crystal_description 'thin needles' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10384 _exptl_absorpt_coefficient_mu 2.182 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56066 _diffrn_reflns_av_R_equivalents 0.0630 _diffrn_reflns_av_sigmaI/netI 0.0626 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 44.00 _reflns_number_total 9628 _reflns_number_gt 4469 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Proteum2 suite' _computing_cell_refinement 'SAINT(Siemens, 1996)' _computing_data_reduction 'SAINT(Siemens, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.2000P)^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 SHELXL _refine_ls_extinction_coef 0.000000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9628 _refine_ls_number_parameters 1424 _refine_ls_number_restraints 1106 _refine_ls_R_factor_all 0.2104 _refine_ls_R_factor_gt 0.1389 _refine_ls_wR_factor_ref 0.3872 _refine_ls_wR_factor_gt 0.3449 _refine_ls_goodness_of_fit_ref 1.264 _refine_ls_restrained_S_all 1.581 _refine_ls_shift/su_max 0.156 _refine_ls_shift/su_mean 0.002 #_refine_special_details #; #disordered solvent molecules were impossible to locate precisely, #squeeze has been used #to smooth the residual electron density #; 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 0.81538(17) 0.20368(18) 0.0494(2) 0.139(2) Uani 1 1 d D . . Cl2 Cl 0.92981(19) 0.14725(15) 0.3293(2) 0.140(2) Uani 1 1 d DU . . Cl3 Cl 0.91453(19) 0.03737(16) 0.2564(3) 0.156(2) Uani 1 1 d U . . Cl4 Cl 1.1533(2) 0.10262(16) 0.3510(2) 0.152(2) Uani 1 1 d DU . . Cl5 Cl 1.06348(18) 0.19201(16) 0.3280(2) 0.141(2) Uani 1 1 d D . . Cl6 Cl 0.7341(2) 0.11276(16) 0.0353(3) 0.151(2) Uani 1 1 d U . . Cl7 Cl 0.96749(19) 0.04292(16) 0.1148(3) 0.156(2) Uani 1 1 d DU . . Cl8 Cl 0.9485(2) 0.15996(17) 0.0432(3) 0.154(2) Uani 1 1 d DU . . O1 O 1.1719(5) -0.0151(4) 0.4238(6) 0.129(5) Uani 1 1 d U . . N505 N 0.9142(6) -0.0359(6) 0.2166(7) 0.131(6) Uani 1 1 d U . . H505 H 0.9245 -0.0169 0.2051 0.157 Uiso 1 1 calc R . . O3 O 1.0475(6) -0.1157(5) 0.1348(7) 0.175(6) Uani 1 1 d DU . . N503 N 0.8724(6) 0.2606(4) 0.0341(5) 0.084(4) Uani 1 1 d U . . O5 O 1.1604(4) 0.3157(4) 0.2441(5) 0.109(4) Uani 1 1 d U . . O6 O 0.9592(4) 0.2938(4) -0.0113(5) 0.107(4) Uani 1 1 d U . . O7 O 1.2304(5) 0.1889(3) 0.2528(5) 0.112(4) Uani 1 1 d U . . N507 N 0.9432(5) 0.2241(6) 0.3585(6) 0.095(4) Uani 1 1 d U . . O9 O 1.0849(5) 0.0434(4) 0.0171(6) 0.144(5) Uani 1 1 d U . . O10 O 1.2056(7) -0.0614(5) 0.3969(7) 0.170(7) Uani 1 1 d U . . O11 O 0.7058(5) 0.2631(4) 0.1343(6) 0.121(5) Uani 1 1 d U . . N508 N 1.0096(5) 0.2556(4) 0.3367(5) 0.087(4) Uani 1 1 d U . . H508 H 1.0020 0.2329 0.3350 0.105 Uiso 1 1 calc R . . N504 N 1.0196(5) 0.1215(6) 0.0180(5) 0.094(4) Uani 1 1 d U . . O14 O 1.1005(5) 0.1686(4) -0.0601(6) 0.147(5) Uani 1 1 d U . . N506 N 0.8599(4) 0.1151(6) 0.3607(6) 0.103(5) Uani 1 1 d U . . H506 H 0.8753 0.1057 0.3417 0.124 Uiso 1 1 calc R . . N502 N 0.7463(6) 0.2310(4) 0.0906(6) 0.097(5) Uani 1 1 d U . . H502 H 0.7494 0.2094 0.0789 0.117 Uiso 1 1 calc R . . O17 O 0.8691(5) 0.3691(5) 0.0838(6) 0.117(4) Uani 1 1 d U . . N509 N 1.1356(6) 0.2106(4) 0.2906(5) 0.085(4) Uani 1 1 d DU . . N601 N 0.7025(3) 0.1710(5) 0.0893(4) 0.097(5) Uani 1 1 d GU . . C602 C 0.6807(5) 0.1377(4) 0.0872(5) 0.115(6) Uani 1 1 d GU . . C603 C 0.6454(5) 0.1350(4) 0.1077(6) 0.120(7) Uani 1 1 d GU . . C604 C 0.6318(4) 0.1657(6) 0.1304(5) 0.128(7) Uani 1 1 d GU . . C605 C 0.6536(5) 0.1990(5) 0.1325(5) 0.105(6) Uani 1 1 d GU . . H605 H 0.6445 0.2195 0.1477 0.126 Uiso 1 1 calc R . . C606 C 0.6889(5) 0.2017(4) 0.1120(5) 0.110(6) Uani 1 1 d GU . . N510 N 1.1872(5) 0.1549(6) 0.2897(6) 0.090(4) Uani 1 1 d U . . H510 H 1.1645 0.1566 0.3007 0.108 Uiso 1 1 calc R . . C500 C 1.0166(8) -0.0887(8) 0.1422(9) 0.163(11) Uani 1 1 d DU . . O22 O 1.2943(5) 0.0085(4) 0.2916(6) 0.133(4) Uani 1 1 d U . . O23 O 0.9922(4) 0.3114(4) 0.3599(5) 0.116(5) Uani 1 1 d U . . O24 O 0.8681(6) 0.2803(5) 0.4405(7) 0.158(5) Uani 1 1 d U . . O500 O 0.6914(6) -0.0079(6) -0.0050(7) 0.160(6) Uani 1 1 d U . . O26 O 0.9155(5) -0.0993(5) 0.2109(7) 0.174(8) Uani 1 1 d U . . O27 O 0.5969(5) 0.1621(5) 0.1495(6) 0.152(5) Uani 1 1 d U . . N480 N 0.8572(5) 0.0466(5) 0.3224(7) 0.115(6) Uani 1 1 d DU . . C483 C 0.8088(8) -0.0094(10) 0.3545(13) 0.159(10) Uani 1 1 d U . . C484 C 0.8102(7) 0.0250(9) 0.3695(11) 0.158(10) Uani 1 1 d U . . H484 H 0.7938 0.0309 0.3930 0.190 Uiso 1 1 calc R . . C485 C 0.8321(8) 0.0536(8) 0.3559(10) 0.125(7) Uani 1 1 d DU . . N2 N 1.0303(5) 0.0509(5) 0.0555(7) 0.100(5) Uani 1 1 d U . . H2 H 1.0123 0.0669 0.0607 0.120 Uiso 1 1 calc R . . C503 C 0.9949(7) -0.0259(7) 0.1286(8) 0.123(8) Uani 1 1 d DU . . N4 N 1.1973(5) 0.0328(6) 0.3630(6) 0.097(5) Uani 1 1 d U . . O503 O 0.8100(5) 0.0999(4) 0.4071(7) 0.153(6) Uani 1 1 d U . . N6 N 0.9642(6) -0.0297(6) 0.1560(7) 0.128(6) Uani 1 1 d DU . . N7 N 0.9415(6) 0.2349(6) 0.0085(6) 0.102(5) Uani 1 1 d U . . H7 H 0.9228 0.2232 0.0201 0.123 Uiso 1 1 calc R . . C508 C 1.1507(6) -0.0393(7) 0.4502(8) 0.162(9) Uani 1 1 d U . . H50A H 1.1335 -0.0257 0.4682 0.243 Uiso 1 1 calc R . . H50B H 1.1743 -0.0536 0.4809 0.243 Uiso 1 1 calc R . . H50C H 1.1299 -0.0553 0.4195 0.243 Uiso 1 1 calc R . . O502 O 0.7885(6) -0.0367(5) 0.3695(11) 0.216(8) Uani 1 1 d U . . N10 N 0.6887(6) 0.0455(6) 0.0340(8) 0.120(5) Uani 1 1 d U . . H10 H 0.7131 0.0490 0.0269 0.145 Uiso 1 1 calc R . . C507 C 1.1924(5) 0.0940(7) 0.3237(7) 0.088(5) Uani 1 1 d DU . . C505 C 1.0443(7) 0.2623(6) 0.3194(7) 0.083(5) Uani 1 1 d U . . C750 C 0.6947(6) 0.1076(7) 0.0602(8) 0.103(6) Uani 1 1 d U . . C506 C 1.0734(7) 0.2358(5) 0.3117(6) 0.092(5) Uani 1 1 d DU . . C1 C 1.1096(6) 0.2402(6) 0.2933(6) 0.080(5) Uani 1 1 d DU . . C2 C 1.2055(7) 0.1215(8) 0.2937(8) 0.090(5) Uani 1 1 d U . . C3 C 0.9255(7) 0.2791(6) 0.4004(8) 0.102(6) Uani 1 1 d U . . H3 H 0.9341 0.3032 0.4112 0.123 Uiso 1 1 calc R . . C4 C 0.9992(6) 0.0086(6) 0.1053(8) 0.113(7) Uani 1 1 d DU . . C5 C 1.1163(7) 0.2762(7) 0.2784(7) 0.092(6) Uani 1 1 d DU . . C6 C 1.1793(6) 0.2524(7) 0.2549(7) 0.088(5) Uani 1 1 d U . . H6 H 1.2033 0.2554 0.2420 0.105 Uiso 1 1 calc R . . C7 C 1.0220(8) -0.0538(8) 0.1211(9) 0.135(9) Uani 1 1 d DU . . C8 C 0.8100(8) 0.2489(5) 0.0633(6) 0.097(6) Uani 1 1 d DU . . C9 C 0.9735(7) 0.2153(8) -0.0035(8) 0.093(6) Uani 1 1 d U . . C10 C 1.0529(8) 0.1013(8) 0.0096(9) 0.111(6) Uani 1 1 d U . . C11 C 0.8841(7) 0.2281(7) 0.4008(8) 0.101(5) Uani 1 1 d U . . C12 C 1.0019(7) 0.2304(6) -0.0319(8) 0.112(6) Uani 1 1 d U . . H12 H 0.9976 0.2548 -0.0437 0.134 Uiso 1 1 calc R . . C13 C 0.9492(6) 0.2612(7) 0.3714(7) 0.095(6) Uani 1 1 d U . . C14 C 0.8368(6) 0.3102(7) 0.0695(7) 0.079(5) Uani 1 1 d U . . C15 C 1.0411(7) 0.1723(7) -0.0265(7) 0.099(6) Uani 1 1 d U . . C16 C 0.9003(6) 0.3233(7) 0.0409(8) 0.107(6) Uani 1 1 d U . . H16 H 0.9208 0.3399 0.0359 0.129 Uiso 1 1 calc R . . C17 C 1.0348(6) 0.2107(7) -0.0427(8) 0.109(6) Uani 1 1 d U . . H17 H 1.0530 0.2218 -0.0601 0.130 Uiso 1 1 calc R . . C18 C 0.8995(7) 0.2846(8) 0.0250(7) 0.094(5) Uani 1 1 d U . . C19 C 1.2439(6) 0.0510(7) 0.3072(7) 0.091(5) Uani 1 1 d U . . C20 C 0.7727(6) 0.2952(7) 0.0963(7) 0.099(6) Uani 1 1 d U . . H20 H 0.7509 0.3037 0.1102 0.119 Uiso 1 1 calc R . . C21 C 1.2394(7) 0.1121(6) 0.2707(7) 0.097(6) Uani 1 1 d U . . H21 H 1.2487 0.1301 0.2508 0.117 Uiso 1 1 calc R . . O501 O 0.6348(7) 0.0015(5) 0.0279(8) 0.185(7) Uani 1 1 d U . . C23 C 0.9094(8) 0.2079(7) 0.3731(8) 0.098(6) Uani 1 1 d U . . C24 C 1.0570(7) 0.0617(7) 0.0287(9) 0.094(6) Uani 1 1 d U . . C25 C 0.9594(8) -0.0633(7) 0.1753(9) 0.127(8) Uani 1 1 d DU . . C26 C 1.0534(6) 0.2990(6) 0.3037(7) 0.090(5) Uani 1 1 d U . . H26 H 1.0358 0.3184 0.3076 0.109 Uiso 1 1 calc R . . C27 C 0.8028(7) 0.3188(6) 0.0889(7) 0.096(5) Uani 1 1 d U . . H27 H 0.8002 0.3432 0.0977 0.116 Uiso 1 1 calc R . . C28 C 0.8406(6) 0.1727(8) 0.4003(9) 0.113(7) Uani 1 1 d U . . H28 H 0.8177 0.1605 0.4083 0.136 Uiso 1 1 calc R . . C29 C 0.9814(5) 0.1799(8) 0.0109(7) 0.099(6) Uani 1 1 d DU . . C30 C 0.8658(7) 0.1535(7) 0.3739(8) 0.102(6) Uani 1 1 d U . . C890 C 0.8840(5) 0.0038(5) 0.2700(7) 0.117(7) Uani 1 1 d GU . . C891 C 0.8856(5) -0.0312(6) 0.2488(6) 0.130(8) Uani 1 1 d GU . . C892 C 0.8610(7) -0.0593(4) 0.2608(8) 0.148(10) Uani 1 1 d GU . . C893 C 0.8346(5) -0.0524(5) 0.2941(8) 0.161(11) Uani 1 1 d GU . . C894 C 0.8330(5) -0.0174(7) 0.3153(7) 0.136(8) Uani 1 1 d GDU . . C895 C 0.8576(6) 0.0107(4) 0.3033(7) 0.128(8) Uani 1 1 d GDU . . C34 C 1.2465(8) -0.0100(6) 0.3431(8) 0.107(6) Uani 1 1 d U . . H34 H 1.2565 -0.0341 0.3465 0.128 Uiso 1 1 calc R . . C35 C 1.2106(5) 0.0581(7) 0.3315(8) 0.089(5) Uani 1 1 d U . . C36 C 0.8938(7) 0.2670(8) 0.4140(9) 0.112(6) Uani 1 1 d U . . C37 C 0.8994(6) 0.1703(7) 0.3607(7) 0.096(5) Uani 1 1 d DU . . C38 C 1.0744(8) 0.1541(9) -0.0360(9) 0.112(7) Uani 1 1 d U . . C39 C 0.8484(7) 0.2088(7) 0.4150(8) 0.116(6) Uani 1 1 d U . . H39 H 0.8317 0.2209 0.4335 0.139 Uiso 1 1 calc R . . C40 C 1.0875(8) 0.3054(6) 0.2831(7) 0.099(6) Uani 1 1 d U . . H40 H 1.0920 0.3289 0.2721 0.119 Uiso 1 1 calc R . . C42 C 1.0135(6) 0.1575(8) 0.0021(7) 0.091(5) Uani 1 1 d U . . C43 C 0.7737(7) 0.2569(7) 0.0832(6) 0.091(6) Uani 1 1 d U . . C44 C 1.0553(7) -0.0135(7) 0.0682(8) 0.126(7) Uani 1 1 d DU . . H44 H 1.0755 -0.0097 0.0492 0.152 Uiso 1 1 calc R . . C45 C 0.9257(8) -0.0691(9) 0.2035(10) 0.124(7) Uani 1 1 d U . . C46 C 1.2392(9) 0.3704(6) 0.1976(11) 0.182(9) Uani 1 1 d U . . H46A H 1.2284 0.3623 0.1563 0.273 Uiso 1 1 calc R . . H46B H 1.2670 0.3574 0.2221 0.273 Uiso 1 1 calc R . . H46C H 1.2458 0.3961 0.1996 0.273 Uiso 1 1 calc R . . C47 C 0.8413(7) 0.2735(8) 0.0551(7) 0.091(6) Uani 1 1 d U . . C48 C 1.2001(8) 0.1869(7) 0.2702(7) 0.092(6) Uani 1 1 d U . . C49 C 1.0287(7) 0.0145(8) 0.0769(9) 0.117(7) Uani 1 1 d DU . . C51 C 1.1684(8) 0.2178(7) 0.2729(8) 0.095(5) Uani 1 1 d U . . C52 C 1.2588(6) 0.0788(7) 0.2762(8) 0.097(5) Uani 1 1 d U . . H52 H 1.2809 0.0738 0.2607 0.116 Uiso 1 1 calc R . . C54 C 1.1522(9) 0.2810(7) 0.2579(7) 0.098(6) Uani 1 1 d U . . C55 C 1.1348(9) 0.1495(7) -0.0695(11) 0.181(9) Uani 1 1 d U . . H55A H 1.1213 0.1283 -0.0947 0.217 Uiso 1 1 calc R . . H55B H 1.1580 0.1410 -0.0309 0.217 Uiso 1 1 calc R . . C56 C 0.9372(7) 0.2719(8) 0.0032(7) 0.097(6) Uani 1 1 d U . . C57 C 1.0797(8) 0.1184(9) -0.0183(10) 0.124(8) Uani 1 1 d U . . H57 H 1.1020 0.1046 -0.0249 0.149 Uiso 1 1 calc R . . C58 C 0.8322(7) 0.0928(7) 0.3756(9) 0.112(7) Uani 1 1 d DU . . C752 C 0.6399(8) 0.0714(7) 0.0813(10) 0.138(8) Uani 1 1 d U . . H60 H 0.6269 0.0485 0.0807 0.166 Uiso 1 1 calc R . . C61 C 1.1577(12) 0.1738(10) -0.1004(16) 0.227(13) Uani 1 1 d DU . . H61 H 1.1739 0.1931 -0.0714 0.273 Uiso 1 1 calc R . . C62 C 1.1309(12) -0.1551(7) 0.1781(16) 0.248(16) Uani 1 1 d U . . H62A H 1.1283 -0.1324 0.1570 0.372 Uiso 1 1 calc R . . H62B H 1.1542 -0.1701 0.1731 0.372 Uiso 1 1 calc R . . H62C H 1.1396 -0.1504 0.2205 0.372 Uiso 1 1 calc R . . C63 C 1.1968(7) 0.3225(6) 0.2264(9) 0.133(7) Uani 1 1 d U . . H63A H 1.1902 0.3107 0.1878 0.159 Uiso 1 1 calc R . . H63B H 1.2255 0.3123 0.2563 0.159 Uiso 1 1 calc R . . C64 C 0.8679(8) 0.3337(8) 0.0642(8) 0.102(6) Uani 1 1 d U . . C65 C 0.9052(8) 0.3926(7) 0.0887(10) 0.129(7) Uani 1 1 d U . . H65A H 0.9015 0.3998 0.0483 0.154 Uiso 1 1 calc R . . H65B H 0.9345 0.3796 0.1075 0.154 Uiso 1 1 calc R . . C67 C 1.2629(7) 0.0151(8) 0.3157(9) 0.106(6) Uani 1 1 d U . . C68 C 1.0509(9) -0.1502(8) 0.1654(11) 0.201(12) Uani 1 1 d U . . H68A H 1.0208 -0.1623 0.1501 0.241 Uiso 1 1 calc R . . H68B H 1.0609 -0.1463 0.2087 0.241 Uiso 1 1 calc R . . C70 C 1.0498(9) -0.0476(8) 0.0899(10) 0.151(11) Uani 1 1 d DU . . H70 H 1.0657 -0.0673 0.0831 0.182 Uiso 1 1 calc R . . C71 C 0.7143(6) 0.2352(7) 0.1146(9) 0.097(6) Uani 1 1 d U . . C74 C 0.9853(6) 0.2768(7) 0.3555(7) 0.091(6) Uani 1 1 d U . . C75 C 1.2150(8) 0.0006(8) 0.3657(8) 0.100(6) Uani 1 1 d U . . C76 C 0.6741(12) -0.0439(9) -0.0321(13) 0.175(9) Uani 1 1 d U . . C751 C 0.6728(7) 0.0745(10) 0.0590(10) 0.130(7) Uani 1 1 d U . . C78 C 0.9073(9) 0.4253(8) 0.1240(13) 0.168(9) Uani 1 1 d DU . . H78 H 0.8771 0.4377 0.1068 0.201 Uiso 1 1 calc R . . C753 C 0.6239(7) 0.1016(8) 0.1060(10) 0.139(8) Uani 1 1 d U . . H79 H 0.6005 0.0989 0.1199 0.167 Uiso 1 1 calc R . . C80 C 1.2026(8) 0.3635(6) 0.2206(11) 0.136(7) Uani 1 1 d U . . H80 H 1.1730 0.3748 0.1943 0.164 Uiso 1 1 calc R . . C81 C 0.6777(7) -0.0705(5) 0.0232(10) 0.230(13) Uani 1 1 d U . . H81A H 0.6539 -0.0642 0.0369 0.345 Uiso 1 1 calc R . . H81B H 0.7077 -0.0678 0.0561 0.345 Uiso 1 1 calc R . . H81C H 0.6735 -0.0954 0.0094 0.345 Uiso 1 1 calc R . . C83 C 1.3613(7) -0.0192(5) 0.2828(10) 0.235(12) Uani 1 1 d RDU . . H83 H 1.3742 0.0050 0.2978 0.282 Uiso 1 1 calc R . . C84 C 0.5800(9) 0.1931(9) 0.1667(13) 0.211(11) Uani 1 1 d DU . . H84A H 0.5672 0.2097 0.1326 0.253 Uiso 1 1 calc R . . H84B H 0.6052 0.2054 0.1992 0.253 Uiso 1 1 calc R . . C85 C 1.1979(7) -0.0290(8) 0.3966(9) 0.107(7) Uani 1 1 d U . . C86 C 1.0865(15) -0.1739(10) 0.1534(16) 0.274(18) Uani 1 1 d U . . H86 H 1.0764 -0.1779 0.1097 0.329 Uiso 1 1 calc R . . C87 C 1.3203(8) -0.0250(7) 0.3028(12) 0.171(9) Uani 1 1 d DU . . H87A H 1.3004 -0.0447 0.2797 0.205 Uiso 1 1 calc R . . H87B H 1.3323 -0.0312 0.3456 0.205 Uiso 1 1 calc R . . C89 C 1.0889(15) -0.2097(9) 0.1857(16) 0.37(3) Uani 1 1 d U . . H89A H 1.0607 -0.2232 0.1645 0.548 Uiso 1 1 calc R . . H89B H 1.0924 -0.2050 0.2265 0.548 Uiso 1 1 calc R . . H89C H 1.1150 -0.2235 0.1865 0.548 Uiso 1 1 calc R . . C90 C 1.2200(9) 0.3784(7) 0.2862(13) 0.194(10) Uani 1 1 d U . . H90A H 1.1963 0.3750 0.3012 0.291 Uiso 1 1 calc R . . H90B H 1.2270 0.4039 0.2863 0.291 Uiso 1 1 calc R . . H90C H 1.2477 0.3655 0.3117 0.291 Uiso 1 1 calc R . . C91 C 0.6257(9) -0.0404(7) -0.0840(15) 0.240(14) Uani 1 1 d U . . H91A H 0.6032 -0.0350 -0.0676 0.359 Uiso 1 1 calc R . . H91B H 0.6177 -0.0630 -0.1062 0.359 Uiso 1 1 calc R . . H91C H 0.6260 -0.0211 -0.1107 0.359 Uiso 1 1 calc R . . C92 C 0.9458(11) 0.4520(8) 0.1252(16) 0.256(15) Uani 1 1 d U . . H92A H 0.9466 0.4727 0.1501 0.384 Uiso 1 1 calc R . . H92B H 0.9392 0.4601 0.0847 0.384 Uiso 1 1 calc R . . H92C H 0.9754 0.4399 0.1417 0.384 Uiso 1 1 calc R . . C93 C 0.9165(10) 0.4113(7) 0.1892(12) 0.205(11) Uani 1 1 d DU . . H93A H 0.9162 0.4316 0.2142 0.307 Uiso 1 1 calc R . . H93B H 0.9463 0.3995 0.2065 0.307 Uiso 1 1 calc R . . H93C H 0.8926 0.3943 0.1868 0.307 Uiso 1 1 calc R . . C94 C 0.7102(11) -0.0548(7) -0.0569(13) 0.207(12) Uani 1 1 d U . . H94A H 0.7067 -0.0396 -0.0909 0.311 Uiso 1 1 calc R . . H94B H 0.7056 -0.0799 -0.0695 0.311 Uiso 1 1 calc R . . H94C H 0.7410 -0.0518 -0.0256 0.311 Uiso 1 1 calc R . . C95 C 0.6681(11) 0.0129(11) 0.0208(12) 0.148(9) Uani 1 1 d U . . C97 C 1.3348(11) -0.0154(9) 0.2125(12) 0.276(16) Uani 1 1 d DU . . H97A H 1.3045 -0.0052 0.2030 0.414 Uiso 1 1 calc R . . H97B H 1.3315 -0.0390 0.1939 0.414 Uiso 1 1 calc R . . H97C H 1.3520 0.0003 0.1972 0.414 Uiso 1 1 calc R . . C98 C 0.7846(11) -0.0377(9) 0.4276(16) 0.235(13) Uani 1 1 d DU . . H98A H 0.7515 -0.0362 0.4179 0.282 Uiso 1 1 calc R . . H98B H 0.7980 -0.0149 0.4476 0.282 Uiso 1 1 calc R . . C99 C 0.8849(12) 0.3151(9) 0.4683(16) 0.213(11) Uani 1 1 d DU . . H99A H 0.8712 0.3343 0.4388 0.255 Uiso 1 1 calc R . . H99B H 0.9184 0.3162 0.4816 0.255 Uiso 1 1 calc R . . C102 C 0.9855(8) -0.0932(7) 0.1701(9) 0.163(10) Uani 1 1 d DU . . H102 H 0.9821 -0.1159 0.1850 0.196 Uiso 1 1 calc R . . C103 C 0.8035(13) -0.0668(10) 0.4761(18) 0.312(18) Uani 1 1 d DU . . H103 H 0.7918 -0.0656 0.5080 0.374 Uiso 1 1 calc R . . C104 C 0.8838(14) 0.2886(10) 0.5686(14) 0.289(18) Uani 1 1 d DU . . H10D H 0.9169 0.2852 0.5876 0.433 Uiso 1 1 calc R . . H10E H 0.8692 0.2668 0.5473 0.433 Uiso 1 1 calc R . . H10F H 0.8724 0.2940 0.5991 0.433 Uiso 1 1 calc R . . C106 C 1.3986(17) -0.0462(15) 0.317(2) 0.47(3) Uani 1 1 d DU . . H10G H 1.4240 -0.0439 0.3049 0.698 Uiso 1 1 calc R . . H10H H 1.3861 -0.0705 0.3084 0.698 Uiso 1 1 calc R . . H10I H 1.4095 -0.0415 0.3598 0.698 Uiso 1 1 calc R . . C107 C 0.8191(17) 0.3268(13) 0.496(2) 0.43(3) Uani 1 1 d DU . . H10J H 0.8076 0.3227 0.5265 0.648 Uiso 1 1 calc R . . H10K H 0.8046 0.3100 0.4629 0.648 Uiso 1 1 calc R . . H10L H 0.8122 0.3513 0.4810 0.648 Uiso 1 1 calc R . . C110 C 0.8722(17) 0.3209(10) 0.5231(18) 0.272(15) Uani 1 1 d DU . . H110 H 0.8877 0.3431 0.5448 0.327 Uiso 1 1 calc R . . C112 C 0.8556(12) -0.0626(12) 0.498(2) 0.38(3) Uani 1 1 d DU . . H11D H 0.8656 -0.0418 0.5249 0.575 Uiso 1 1 calc R . . H11E H 0.8636 -0.0590 0.4643 0.575 Uiso 1 1 calc R . . H11F H 0.8707 -0.0841 0.5200 0.575 Uiso 1 1 calc R . . C116 C 1.1934(11) 0.1554(9) -0.1165(17) 0.286(17) Uani 1 1 d DU . . H11G H 1.2180 0.1464 -0.0802 0.428 Uiso 1 1 calc R . . H11H H 1.2058 0.1725 -0.1362 0.428 Uiso 1 1 calc R . . H11I H 1.1793 0.1354 -0.1434 0.428 Uiso 1 1 calc R . . C523 C 1.1203(13) 0.1925(11) -0.1549(16) 0.33(2) Uani 1 1 d DU . . H52A H 1.1018 0.2079 -0.1413 0.494 Uiso 1 1 calc R . . H52B H 1.1008 0.1744 -0.1823 0.494 Uiso 1 1 calc R . . H52C H 1.1348 0.2070 -0.1755 0.494 Uiso 1 1 calc R . . C522 C 0.7894(18) -0.1016(10) 0.4367(19) 0.42(3) Uani 1 1 d DU . . H52E H 0.7572 -0.1070 0.4266 0.627 Uiso 1 1 calc R . . H52F H 0.8083 -0.1217 0.4589 0.627 Uiso 1 1 calc R . . H52G H 0.7940 -0.0979 0.4001 0.627 Uiso 1 1 calc R . . C250 C 0.5420(11) 0.1826(12) 0.1886(14) 0.305(19) Uani 1 1 d DU . . H250 H 0.5524 0.1681 0.2260 0.367 Uiso 1 1 calc R . . C251 C 0.5028(11) 0.1613(9) 0.1241(17) 0.41(4) Uani 1 1 d D . . H25A H 0.5166 0.1394 0.1168 0.622 Uiso 1 1 calc R . . H25B H 0.4950 0.1774 0.0899 0.622 Uiso 1 1 calc R . . H25C H 0.4751 0.1552 0.1297 0.622 Uiso 1 1 calc R . . C760 C 0.5138(16) 0.2170(10) 0.1877(18) 0.37(2) Uani 1 1 d DU . . H76A H 0.5319 0.2326 0.2211 0.548 Uiso 1 1 calc R . . H76B H 0.4855 0.2102 0.1913 0.548 Uiso 1 1 calc R . . H76C H 0.5063 0.2299 0.1502 0.548 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 0.130(4) 0.171(6) 0.107(4) 0.008(4) 0.038(3) -0.011(4) Cl2 0.156(4) 0.119(5) 0.119(4) 0.027(3) 0.031(4) -0.017(4) Cl3 0.158(5) 0.124(5) 0.145(4) 0.027(4) 0.018(4) 0.009(4) Cl4 0.164(5) 0.138(5) 0.140(4) 0.000(4) 0.047(4) -0.040(4) Cl5 0.143(4) 0.139(6) 0.140(4) 0.001(4) 0.055(3) -0.011(3) Cl6 0.149(4) 0.143(6) 0.145(5) 0.025(4) 0.044(4) 0.017(4) Cl7 0.154(4) 0.115(5) 0.181(5) 0.004(4) 0.049(4) 0.004(4) Cl8 0.167(5) 0.153(6) 0.140(5) 0.000(4) 0.059(4) 0.023(4) O1 0.122(9) 0.158(13) 0.103(9) 0.045(9) 0.041(8) -0.044(9) N505 0.125(13) 0.085(15) 0.114(13) 0.015(11) -0.023(10) -0.009(12) O3 0.192(13) 0.088(13) 0.148(12) -0.041(10) -0.029(10) 0.030(11) N503 0.078(9) 0.098(13) 0.067(9) 0.011(8) 0.019(7) 0.000(9) O5 0.142(10) 0.077(11) 0.091(8) 0.008(7) 0.029(7) -0.033(8) O6 0.105(9) 0.107(12) 0.115(9) 0.012(8) 0.049(7) -0.001(7) O7 0.148(11) 0.098(11) 0.097(9) -0.014(7) 0.058(8) -0.033(8) N507 0.105(10) 0.102(15) 0.069(9) 0.024(9) 0.028(8) 0.015(10) O9 0.137(11) 0.147(14) 0.135(11) -0.069(9) 0.043(9) 0.013(9) O10 0.274(19) 0.086(12) 0.148(13) 0.014(11) 0.084(12) -0.047(13) O11 0.137(11) 0.130(14) 0.100(9) 0.030(9) 0.051(8) 0.045(9) N508 0.053(8) 0.118(13) 0.091(9) 0.018(8) 0.029(7) -0.008(8) N504 0.104(11) 0.106(14) 0.056(8) -0.018(9) 0.017(8) -0.015(11) O14 0.138(11) 0.190(15) 0.150(11) -0.079(10) 0.096(10) -0.037(10) N506 0.087(9) 0.126(15) 0.102(10) 0.041(11) 0.044(8) -0.017(10) N502 0.096(11) 0.086(12) 0.099(10) 0.020(8) 0.029(9) -0.027(10) O17 0.118(10) 0.104(13) 0.114(9) 0.015(9) 0.031(8) -0.002(10) N509 0.096(10) 0.088(13) 0.066(8) -0.014(8) 0.029(8) -0.025(10) N601 0.071(9) 0.132(14) 0.079(9) 0.052(10) 0.021(7) 0.010(10) C602 0.074(12) 0.18(2) 0.090(12) 0.056(13) 0.032(10) 0.039(14) C603 0.086(13) 0.16(2) 0.115(14) 0.024(14) 0.045(11) 0.016(14) C604 0.105(14) 0.16(2) 0.123(15) 0.055(15) 0.050(12) 0.008(16) C605 0.097(13) 0.134(18) 0.081(11) 0.032(11) 0.034(10) 0.005(12) C606 0.054(11) 0.17(2) 0.078(12) 0.038(13) 0.004(9) 0.028(13) N510 0.104(10) 0.084(14) 0.079(9) -0.013(10) 0.033(8) -0.021(10) C500 0.148(19) 0.09(2) 0.146(19) -0.038(17) -0.046(15) 0.019(18) O22 0.159(11) 0.111(13) 0.142(10) -0.007(9) 0.076(10) 0.004(9) O23 0.146(11) 0.081(11) 0.095(8) 0.008(8) 0.022(7) -0.019(9) O24 0.187(13) 0.130(15) 0.179(13) 0.011(11) 0.098(12) 0.049(12) O500 0.192(15) 0.132(17) 0.132(12) -0.009(11) 0.041(11) -0.032(12) O26 0.166(13) 0.065(12) 0.191(14) 0.036(11) -0.030(10) -0.033(10) O27 0.143(11) 0.180(15) 0.171(12) 0.042(10) 0.103(10) 0.015(10) N480 0.090(10) 0.119(15) 0.099(11) 0.049(11) -0.001(9) -0.014(10) C483 0.125(15) 0.14(2) 0.178(19) 0.090(19) 0.023(13) -0.053(18) C484 0.122(15) 0.14(2) 0.174(19) 0.08(2) 0.020(13) -0.040(18) C485 0.109(14) 0.104(19) 0.130(16) 0.064(15) 0.016(12) -0.026(15) N2 0.085(10) 0.100(15) 0.093(11) -0.020(10) 0.015(8) 0.026(10) C503 0.134(16) 0.031(15) 0.127(16) -0.006(13) -0.026(13) 0.018(14) N4 0.104(10) 0.110(15) 0.086(10) -0.010(10) 0.049(8) -0.034(11) O503 0.132(11) 0.184(16) 0.146(12) 0.060(10) 0.061(10) -0.027(10) N6 0.130(13) 0.083(15) 0.108(12) 0.004(10) -0.018(10) -0.006(12) N7 0.116(12) 0.094(15) 0.085(10) -0.001(10) 0.028(8) -0.011(11) C508 0.120(15) 0.24(3) 0.108(15) 0.055(16) 0.029(13) -0.047(16) O502 0.175(12) 0.173(16) 0.28(2) 0.104(15) 0.070(14) -0.072(11) N10 0.103(12) 0.102(16) 0.138(13) 0.006(12) 0.030(10) 0.003(12) C507 0.069(10) 0.112(18) 0.080(11) -0.033(12) 0.029(9) -0.016(11) C505 0.091(13) 0.063(15) 0.075(11) -0.027(10) 0.014(10) 0.024(12) C750 0.075(11) 0.127(19) 0.109(13) 0.044(12) 0.041(10) 0.026(12) C506 0.120(14) 0.075(16) 0.054(10) 0.001(9) 0.009(10) -0.052(13) C1 0.085(12) 0.084(17) 0.073(10) 0.001(10) 0.034(9) -0.039(12) C2 0.093(13) 0.113(19) 0.069(11) -0.020(12) 0.040(10) -0.036(13) C3 0.085(13) 0.121(17) 0.104(13) -0.013(11) 0.041(11) 0.027(12) C4 0.097(13) 0.104(18) 0.084(13) -0.048(12) -0.018(10) 0.044(13) C5 0.102(14) 0.110(19) 0.049(10) 0.003(11) 0.013(9) -0.053(14) C6 0.111(13) 0.055(15) 0.088(12) -0.020(11) 0.030(10) -0.023(12) C7 0.154(19) 0.064(18) 0.123(17) -0.015(15) -0.010(13) -0.007(16) C8 0.122(15) 0.078(16) 0.041(9) 0.002(9) -0.018(10) 0.031(13) C9 0.084(13) 0.117(19) 0.060(11) -0.033(12) 0.011(10) 0.006(14) C10 0.099(14) 0.13(2) 0.091(13) -0.041(13) 0.028(11) -0.002(15) C11 0.108(13) 0.096(18) 0.096(12) 0.017(12) 0.039(11) 0.014(14) C12 0.096(13) 0.130(17) 0.105(13) -0.044(12) 0.037(11) -0.001(13) C13 0.092(13) 0.114(18) 0.061(11) 0.022(12) 0.012(10) 0.018(14) C14 0.071(12) 0.081(16) 0.070(10) 0.019(11) 0.014(9) -0.007(12) C15 0.103(13) 0.131(19) 0.066(11) -0.037(12) 0.037(10) -0.019(15) C16 0.084(12) 0.118(18) 0.088(13) 0.044(13) 0.004(10) -0.027(13) C17 0.098(13) 0.132(19) 0.104(13) -0.051(14) 0.049(10) -0.025(13) C18 0.084(12) 0.126(19) 0.063(10) 0.011(12) 0.021(9) -0.014(14) C19 0.100(12) 0.083(16) 0.076(11) -0.016(12) 0.020(10) -0.007(12) C20 0.069(11) 0.14(2) 0.085(11) 0.004(12) 0.024(9) 0.030(12) C21 0.136(15) 0.065(15) 0.068(11) -0.015(10) 0.018(11) -0.018(12) O501 0.167(14) 0.148(16) 0.237(18) -0.045(12) 0.080(14) -0.061(12) C23 0.121(15) 0.085(17) 0.060(11) 0.015(11) 0.009(11) 0.021(15) C24 0.095(13) 0.083(18) 0.101(14) -0.039(13) 0.037(11) -0.006(13) C25 0.119(15) 0.062(17) 0.136(16) -0.028(14) -0.014(13) 0.036(15) C26 0.095(12) 0.081(16) 0.082(11) -0.013(10) 0.023(10) -0.001(11) C27 0.086(13) 0.117(17) 0.075(11) 0.023(10) 0.023(10) 0.016(13) C28 0.093(12) 0.15(2) 0.109(14) 0.025(15) 0.054(11) -0.008(15) C29 0.059(10) 0.16(2) 0.076(12) -0.033(13) 0.028(9) 0.021(14) C30 0.088(13) 0.115(19) 0.092(13) 0.017(12) 0.026(11) -0.010(14) C890 0.098(13) 0.090(18) 0.116(15) 0.048(13) -0.005(11) -0.044(13) C891 0.114(15) 0.056(16) 0.154(18) 0.036(15) -0.013(13) -0.021(14) C892 0.153(19) 0.094(18) 0.131(17) 0.041(14) -0.011(14) -0.033(15) C893 0.133(17) 0.079(19) 0.18(2) 0.063(16) -0.026(15) -0.026(14) C894 0.114(14) 0.112(18) 0.141(17) 0.093(15) 0.010(12) -0.024(15) C895 0.105(14) 0.119(19) 0.115(15) 0.061(15) -0.002(11) -0.014(16) C34 0.143(16) 0.086(16) 0.085(12) 0.002(11) 0.040(12) -0.019(13) C35 0.067(10) 0.126(19) 0.084(12) -0.035(13) 0.041(9) -0.008(12) C36 0.074(12) 0.14(2) 0.125(15) 0.013(15) 0.044(11) 0.028(14) C37 0.071(11) 0.124(19) 0.072(11) 0.010(12) 0.007(9) 0.030(13) C38 0.087(13) 0.17(2) 0.090(13) -0.053(15) 0.050(11) -0.012(17) C39 0.126(15) 0.119(19) 0.097(13) 0.014(14) 0.040(11) 0.014(15) C40 0.105(14) 0.093(16) 0.065(11) 0.014(10) 0.000(10) -0.006(13) C42 0.082(12) 0.135(19) 0.054(10) -0.019(12) 0.026(9) -0.015(14) C43 0.095(13) 0.110(18) 0.056(10) -0.003(11) 0.019(9) 0.061(14) C44 0.117(14) 0.118(19) 0.101(14) -0.049(15) 0.000(11) 0.019(16) C45 0.117(15) 0.070(19) 0.130(16) -0.005(16) -0.007(13) -0.006(17) C46 0.23(2) 0.16(2) 0.20(2) 0.025(17) 0.13(2) -0.043(19) C47 0.097(14) 0.093(19) 0.064(11) 0.022(11) 0.013(10) -0.019(14) C48 0.120(16) 0.102(19) 0.044(10) -0.015(11) 0.022(10) -0.056(15) C49 0.097(13) 0.131(19) 0.101(14) -0.032(14) 0.018(11) 0.051(15) C51 0.111(14) 0.079(18) 0.076(11) -0.019(11) 0.018(11) -0.006(14) C52 0.141(14) 0.080(16) 0.088(12) -0.035(12) 0.067(11) -0.031(13) C54 0.153(17) 0.055(16) 0.048(10) 0.007(10) 0.002(11) -0.034(15) C55 0.186(19) 0.25(3) 0.183(19) -0.074(17) 0.150(16) -0.061(18) C56 0.089(13) 0.12(2) 0.065(11) 0.015(13) 0.014(10) -0.007(15) C57 0.105(14) 0.18(2) 0.090(14) -0.065(16) 0.042(12) -0.014(17) C58 0.095(13) 0.13(2) 0.099(14) 0.069(14) 0.023(11) -0.011(15) C752 0.120(16) 0.15(2) 0.134(17) 0.050(15) 0.036(13) -0.020(15) C61 0.25(3) 0.22(3) 0.29(3) -0.07(3) 0.19(3) 0.02(2) C62 0.23(3) 0.11(2) 0.29(4) -0.06(2) 0.00(3) 0.03(2) C63 0.150(15) 0.14(2) 0.124(15) 0.011(13) 0.073(13) -0.047(14) C64 0.109(15) 0.12(2) 0.065(11) 0.018(12) 0.027(10) -0.013(16) C65 0.154(17) 0.094(19) 0.129(16) -0.001(14) 0.048(14) 0.022(15) C67 0.123(14) 0.11(2) 0.091(12) -0.022(13) 0.054(11) -0.005(14) C68 0.20(2) 0.09(2) 0.18(2) -0.034(17) -0.066(17) 0.036(17) C70 0.18(2) 0.09(2) 0.106(18) -0.053(15) -0.025(15) 0.033(18) C71 0.053(11) 0.14(2) 0.084(13) 0.042(14) 0.015(10) -0.013(13) C74 0.054(10) 0.14(2) 0.085(12) 0.034(13) 0.039(9) 0.017(13) C75 0.111(14) 0.110(19) 0.078(12) -0.029(13) 0.039(11) -0.019(14) C76 0.19(2) 0.14(2) 0.16(2) -0.035(19) 0.031(19) -0.02(2) C751 0.075(13) 0.19(2) 0.132(15) 0.052(16) 0.046(12) 0.010(15) C78 0.19(2) 0.13(2) 0.18(2) 0.01(2) 0.067(19) -0.001(18) C753 0.105(14) 0.18(2) 0.132(16) 0.064(17) 0.045(12) -0.007(15) C80 0.195(19) 0.073(16) 0.166(19) 0.004(14) 0.099(17) -0.037(14) C81 0.30(3) 0.12(2) 0.25(3) 0.02(2) 0.09(3) -0.07(2) C83 0.29(3) 0.27(3) 0.26(3) 0.11(2) 0.22(2) 0.20(2) C84 0.19(2) 0.26(3) 0.28(2) 0.03(2) 0.190(19) 0.023(19) C85 0.104(13) 0.14(2) 0.084(13) 0.016(16) 0.045(11) -0.038(15) C86 0.30(3) 0.11(3) 0.25(3) -0.07(2) -0.05(3) 0.10(2) C87 0.23(2) 0.095(18) 0.22(2) -0.007(16) 0.121(18) 0.026(17) C89 0.47(5) 0.11(3) 0.29(4) -0.04(3) -0.08(4) 0.14(3) C90 0.25(3) 0.13(2) 0.20(3) 0.00(2) 0.09(2) -0.068(19) C91 0.15(2) 0.18(3) 0.31(4) -0.04(2) 0.01(2) -0.039(18) C92 0.28(3) 0.14(3) 0.35(4) 0.00(3) 0.14(3) -0.10(2) C93 0.24(3) 0.14(2) 0.21(3) -0.04(2) 0.07(2) -0.024(19) C94 0.22(3) 0.13(2) 0.20(3) -0.035(19) 0.03(2) -0.01(2) C95 0.13(2) 0.15(3) 0.130(18) -0.005(18) 0.022(16) -0.03(2) C97 0.36(4) 0.29(4) 0.27(4) 0.06(3) 0.22(3) 0.11(3) C98 0.27(2) 0.17(2) 0.27(3) 0.07(2) 0.11(2) -0.10(2) C99 0.28(3) 0.16(2) 0.28(3) 0.00(2) 0.19(2) 0.05(2) C102 0.15(2) 0.11(2) 0.141(18) -0.035(16) -0.028(15) -0.014(17) C103 0.36(4) 0.18(3) 0.34(4) 0.05(3) 0.09(3) -0.09(3) C104 0.38(4) 0.29(4) 0.19(3) 0.04(3) 0.11(3) 0.14(4) C106 0.42(6) 0.71(9) 0.30(5) 0.02(6) 0.19(5) 0.06(6) C107 0.52(7) 0.32(5) 0.33(5) 0.03(4) 0.04(5) 0.15(5) C110 0.37(4) 0.21(3) 0.26(4) 0.01(3) 0.16(3) 0.10(3) C112 0.21(3) 0.40(6) 0.49(6) 0.14(5) 0.10(4) 0.02(4) C116 0.34(4) 0.25(4) 0.37(4) -0.09(3) 0.25(4) -0.03(3) C523 0.44(6) 0.34(6) 0.25(4) -0.09(4) 0.19(4) -0.12(5) C522 0.64(7) 0.14(3) 0.34(5) 0.01(3) 0.06(5) -0.09(4) C250 0.31(4) 0.30(4) 0.35(4) 0.02(3) 0.18(3) 0.06(3) C251 0.38(6) 0.50(8) 0.52(9) 0.32(7) 0.34(7) 0.20(6) C760 0.40(5) 0.40(6) 0.41(5) 0.18(5) 0.28(4) 0.14(4) _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 Cl1 C8 1.713(15) . ? Cl2 C37 1.668(16) . ? Cl3 C890 1.672(14) . ? Cl4 C507 1.644(15) . ? Cl5 C506 1.709(14) . ? Cl6 C750 1.590(19) . ? Cl7 C4 1.678(16) . ? Cl8 C29 1.692(17) . ? O1 C85 1.34(2) . ? O1 C508 1.406(19) . ? N505 C45 1.34(3) . ? N505 C891 1.41(2) . ? O3 C500 1.45(2) . ? O3 C68 1.45(3) . ? N503 C18 1.30(2) . ? N503 C47 1.36(2) . ? O5 C54 1.37(2) . ? O5 C63 1.397(19) . ? O6 C56 1.20(2) . ? O7 C48 1.19(2) . ? N507 C23 1.38(2) . ? N507 C13 1.39(2) . ? O9 C24 1.22(2) . ? O10 C85 1.21(2) . ? O11 C71 1.20(2) . ? N508 C74 1.30(2) . ? N508 C505 1.34(2) . ? N504 C10 1.36(2) . ? N504 C42 1.36(2) . ? O14 C38 1.30(3) . ? O14 C55 1.38(3) . ? N506 C58 1.35(2) . ? N506 C30 1.44(2) . ? N502 C43 1.34(2) . ? N502 C71 1.36(2) . ? O17 C64 1.38(2) . ? O17 C65 1.39(2) . ? N509 C51 1.29(2) . ? N509 C1 1.375(16) . ? N601 C602 1.3900 . ? N601 C606 1.3900 . ? C602 C603 1.3900 . ? C602 C750 1.44(2) . ? C603 C604 1.3900 . ? C603 C753 1.39(3) . ? C604 O27 1.358(16) . ? C604 C605 1.3900 . ? C605 C606 1.3900 . ? C606 C71 1.45(2) . ? N510 C2 1.34(2) . ? N510 C48 1.39(2) . ? C500 C102 1.40(2) . ? C500 C7 1.41(2) . ? O22 C67 1.35(2) . ? O22 C87 1.44(2) . ? O23 C74 1.28(2) . ? O24 C36 1.31(2) . ? O24 C99 1.43(3) . ? O500 C95 1.37(3) . ? O500 C76 1.47(3) . ? O26 C45 1.19(3) . ? O27 C84 1.39(3) . ? N480 C485 1.36(2) . ? N480 C895 1.396(16) . ? C483 C484 1.31(3) . ? C483 O502 1.31(3) . ? C483 C894 1.46(3) . ? C484 C485 1.37(3) . ? C485 C58 1.51(2) . ? N2 C24 1.31(2) . ? N2 C49 1.44(2) . ? C503 N6 1.382(15) . ? C503 C7 1.39(2) . ? C503 C4 1.410(19) . ? N4 C75 1.29(2) . ? N4 C35 1.37(2) . ? O503 C58 1.25(2) . ? N6 C25 1.345(19) . ? N7 C9 1.36(2) . ? N7 C56 1.36(2) . ? O502 C98 1.46(3) . ? N10 C95 1.33(3) . ? N10 C751 1.41(3) . ? C507 C2 1.40(2) . ? C507 C35 1.42(2) . ? C505 C506 1.40(2) . ? C505 C26 1.45(2) . ? C750 C751 1.39(3) . ? C506 C1 1.390(17) . ? C1 C5 1.405(18) . ? C2 C21 1.43(2) . ? C3 C36 1.25(2) . ? C3 C13 1.38(2) . ? C4 C49 1.374(19) . ? C5 C54 1.41(3) . ? C5 C40 1.44(2) . ? C6 C54 1.37(2) . ? C6 C51 1.43(2) . ? C7 C70 1.38(2) . ? C8 C47 1.41(2) . ? C8 C43 1.44(2) . ? C9 C29 1.34(2) . ? C9 C12 1.44(2) . ? C10 C57 1.42(3) . ? C10 C24 1.51(3) . ? C11 C23 1.43(3) . ? C11 C36 1.47(3) . ? C11 C39 1.48(3) . ? C12 C17 1.37(2) . ? C13 C74 1.45(2) . ? C14 C64 1.35(3) . ? C14 C27 1.37(2) . ? C14 C47 1.41(2) . ? C15 C38 1.34(3) . ? C15 C42 1.42(2) . ? C15 C17 1.45(2) . ? C16 C64 1.40(2) . ? C16 C18 1.47(2) . ? C18 C56 1.55(3) . ? C19 C35 1.42(2) . ? C19 C67 1.42(2) . ? C19 C52 1.45(2) . ? C20 C27 1.35(2) . ? C20 C43 1.44(2) . ? C21 C52 1.35(2) . ? O501 C95 1.20(3) . ? C23 C37 1.42(2) . ? C25 C102 1.40(2) . ? C25 C45 1.49(3) . ? C26 C40 1.37(2) . ? C28 C39 1.37(2) . ? C28 C30 1.39(3) . ? C29 C42 1.38(3) . ? C30 C37 1.37(2) . ? C890 C891 1.3900 . ? C890 C895 1.3900 . ? C891 C892 1.3900 . ? C892 C893 1.3900 . ? C893 C894 1.3900 . ? C894 C895 1.3900 . ? C34 C67 1.35(2) . ? C34 C75 1.37(2) . ? C38 C57 1.36(3) . ? C44 C70 1.39(2) . ? C44 C49 1.395(19) . ? C46 C80 1.49(2) . ? C48 C51 1.53(3) . ? C55 C61 1.52(4) . ? C752 C751 1.35(3) . ? C752 C753 1.44(3) . ? C61 C116 1.49(2) . ? C61 C523 1.52(2) . ? C62 C86 1.45(4) . ? C63 C80 1.53(2) . ? C65 C78 1.45(3) . ? C68 C86 1.53(4) . ? C75 C85 1.53(3) . ? C76 C91 1.53(3) . ? C76 C94 1.54(3) . ? C76 C81 1.62(3) . ? C78 C92 1.55(3) . ? C78 C93 1.56(2) . ? C80 C90 1.55(3) . ? C83 C106 1.50(2) . ? C83 C97 1.56(2) . ? C83 C87 1.563(19) . ? C84 C250 1.538(18) . ? C86 C89 1.51(5) . ? C98 C103 1.52(2) . ? C99 C110 1.54(2) . ? C103 C112 1.51(2) . ? C103 C522 1.54(2) . ? C104 C110 1.554(17) . ? C107 C110 1.539(18) . ? C250 C760 1.538(18) . ? C250 C251 1.728(12) . ? 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 C85 O1 C508 118.5(19) . . ? C45 N505 C891 122(2) . . ? C500 O3 C68 117(2) . . ? C18 N503 C47 116.5(18) . . ? C54 O5 C63 120.0(18) . . ? C23 N507 C13 114.3(18) . . ? C74 N508 C505 131.9(17) . . ? C10 N504 C42 120.9(19) . . ? C38 O14 C55 123(2) . . ? C58 N506 C30 125(2) . . ? C43 N502 C71 127.1(18) . . ? C64 O17 C65 121.3(19) . . ? C51 N509 C1 115.0(17) . . ? C602 N601 C606 120.0 . . ? N601 C602 C603 120.0 . . ? N601 C602 C750 117.1(16) . . ? C603 C602 C750 122.8(16) . . ? C604 C603 C602 120.0 . . ? C604 C603 C753 120.0(18) . . ? C602 C603 C753 120.0(18) . . ? O27 C604 C603 118.4(16) . . ? O27 C604 C605 121.6(16) . . ? C603 C604 C605 120.0 . . ? C606 C605 C604 120.0 . . ? C605 C606 N601 120.0 . . ? C605 C606 C71 123.3(17) . . ? N601 C606 C71 116.7(17) . . ? C2 N510 C48 128.5(19) . . ? C102 C500 C7 119(3) . . ? C102 C500 O3 128(3) . . ? C7 C500 O3 113(3) . . ? C67 O22 C87 122.0(18) . . ? C36 O24 C99 112(2) . . ? C95 O500 C76 122(3) . . ? C604 O27 C84 119.0(17) . . ? C485 N480 C895 117(2) . . ? C484 C483 O502 129(3) . . ? C484 C483 C894 114(2) . . ? O502 C483 C894 118(3) . . ? C483 C484 C485 129(3) . . ? N480 C485 C484 118(3) . . ? N480 C485 C58 116(2) . . ? C484 C485 C58 126(3) . . ? C24 N2 C49 125.5(19) . . ? N6 C503 C7 125(2) . . ? N6 C503 C4 119(2) . . ? C7 C503 C4 116(2) . . ? C75 N4 C35 115(2) . . ? C25 N6 C503 117(2) . . ? C9 N7 C56 124(2) . . ? C483 O502 C98 122(3) . . ? C95 N10 C751 124(3) . . ? C2 C507 C35 123.4(18) . . ? C2 C507 Cl4 119.7(19) . . ? C35 C507 Cl4 116.9(17) . . ? N508 C505 C506 125(2) . . ? N508 C505 C26 121.7(17) . . ? C506 C505 C26 113.5(18) . . ? C751 C750 C602 116(2) . . ? C751 C750 Cl6 123(2) . . ? C602 C750 Cl6 120.4(18) . . ? C1 C506 C505 128.8(18) . . ? C1 C506 Cl5 115.6(17) . . ? C505 C506 Cl5 115.6(16) . . ? N509 C1 C506 120(2) . . ? N509 C1 C5 125.2(18) . . ? C506 C1 C5 114.7(19) . . ? N510 C2 C507 119(2) . . ? N510 C2 C21 124(2) . . ? C507 C2 C21 117(2) . . ? C36 C3 C13 128(2) . . ? C49 C4 C503 122(2) . . ? C49 C4 Cl7 120.4(19) . . ? C503 C4 Cl7 117(2) . . ? C1 C5 C54 115(2) . . ? C1 C5 C40 121(2) . . ? C54 C5 C40 124(2) . . ? C54 C6 C51 115(2) . . ? C70 C7 C503 120(3) . . ? C70 C7 C500 123(3) . . ? C503 C7 C500 117(3) . . ? C47 C8 C43 128(2) . . ? C47 C8 Cl1 118(2) . . ? C43 C8 Cl1 115(2) . . ? C29 C9 N7 122(2) . . ? C29 C9 C12 114(2) . . ? N7 C9 C12 124(2) . . ? N504 C10 C57 118(2) . . ? N504 C10 C24 117(2) . . ? C57 C10 C24 125(3) . . ? C23 C11 C36 120(2) . . ? C23 C11 C39 119(2) . . ? C36 C11 C39 122(2) . . ? C17 C12 C9 123(2) . . ? C3 C13 N507 121.9(19) . . ? C3 C13 C74 126(2) . . ? N507 C13 C74 112(2) . . ? C64 C14 C27 126(2) . . ? C64 C14 C47 116(2) . . ? C27 C14 C47 118(2) . . ? C38 C15 C42 125(3) . . ? C38 C15 C17 118(2) . . ? C42 C15 C17 117(2) . . ? C64 C16 C18 115(2) . . ? C12 C17 C15 119(2) . . ? N503 C18 C16 123.5(18) . . ? N503 C18 C56 120(2) . . ? C16 C18 C56 116(2) . . ? C35 C19 C67 117(2) . . ? C35 C19 C52 122(2) . . ? C67 C19 C52 121(2) . . ? C27 C20 C43 121.1(19) . . ? C52 C21 C2 124(2) . . ? N507 C23 C37 119(2) . . ? N507 C23 C11 122(2) . . ? C37 C23 C11 119(2) . . ? O9 C24 N2 128(2) . . ? O9 C24 C10 116(2) . . ? N2 C24 C10 116(2) . . ? N6 C25 C102 122(3) . . ? N6 C25 C45 119(3) . . ? C102 C25 C45 119(3) . . ? C40 C26 C505 121.3(18) . . ? C20 C27 C14 126(2) . . ? C39 C28 C30 122(2) . . ? C9 C29 C42 127(2) . . ? C9 C29 Cl8 117.0(17) . . ? C42 C29 Cl8 116(2) . . ? C37 C30 C28 121(2) . . ? C37 C30 N506 115(2) . . ? C28 C30 N506 123(2) . . ? C891 C890 C895 120.0 . . ? C891 C890 Cl3 119.7(16) . . ? C895 C890 Cl3 120.3(16) . . ? C890 C891 C892 120.0 . . ? C890 C891 N505 116(2) . . ? C892 C891 N505 124(2) . . ? C893 C892 C891 120.0 . . ? C892 C893 C894 120.0 . . ? C895 C894 C893 120.0 . . ? C895 C894 C483 118(2) . . ? C893 C894 C483 122(2) . . ? C894 C895 C890 120.0 . . ? C894 C895 N480 123.2(19) . . ? C890 C895 N480 116.8(19) . . ? C67 C34 C75 119(2) . . ? N4 C35 C19 123(2) . . ? N4 C35 C507 120.4(18) . . ? C19 C35 C507 116(2) . . ? C3 C36 O24 135(3) . . ? C3 C36 C11 114(2) . . ? O24 C36 C11 111(2) . . ? C30 C37 C23 121(2) . . ? C30 C37 Cl2 121(2) . . ? C23 C37 Cl2 118.0(19) . . ? O14 C38 C15 124(3) . . ? O14 C38 C57 121(3) . . ? C15 C38 C57 115(3) . . ? C28 C39 C11 118(2) . . ? C26 C40 C5 120.8(19) . . ? N504 C42 C29 124(2) . . ? N504 C42 C15 117(2) . . ? C29 C42 C15 119(2) . . ? N502 C43 C8 123(2) . . ? N502 C43 C20 125.9(18) . . ? C8 C43 C20 111(2) . . ? C70 C44 C49 115(3) . . ? O26 C45 N505 134(3) . . ? O26 C45 C25 119(3) . . ? N505 C45 C25 107(3) . . ? N503 C47 C8 119(2) . . ? N503 C47 C14 125.8(19) . . ? C8 C47 C14 116(2) . . ? O7 C48 N510 124(2) . . ? O7 C48 C51 127(2) . . ? N510 C48 C51 109(2) . . ? C4 C49 C44 122(2) . . ? C4 C49 N2 117(2) . . ? C44 C49 N2 121(2) . . ? N509 C51 C6 127(2) . . ? N509 C51 C48 119(2) . . ? C6 C51 C48 114(2) . . ? C21 C52 C19 117.4(18) . . ? O5 C54 C6 121(2) . . ? O5 C54 C5 117(2) . . ? C6 C54 C5 122(2) . . ? O14 C55 C61 110(2) . . ? O6 C56 N7 130(2) . . ? O6 C56 C18 121(3) . . ? N7 C56 C18 109(2) . . ? C38 C57 C10 123(3) . . ? O503 C58 N506 128(2) . . ? O503 C58 C485 117(2) . . ? N506 C58 C485 114(2) . . ? C751 C752 C753 124(3) . . ? C116 C61 C55 115(3) . . ? C116 C61 C523 112(2) . . ? C55 C61 C523 110(3) . . ? O5 C63 C80 110.3(18) . . ? C14 C64 O17 119(2) . . ? C14 C64 C16 123(3) . . ? O17 C64 C16 118(2) . . ? O17 C65 C78 114(2) . . ? C34 C67 O22 125(3) . . ? C34 C67 C19 118(2) . . ? O22 C67 C19 116(2) . . ? O3 C68 C86 108(3) . . ? C7 C70 C44 124(3) . . ? O11 C71 N502 126(2) . . ? O11 C71 C606 122(2) . . ? N502 C71 C606 112(2) . . ? O23 C74 N508 121.2(17) . . ? O23 C74 C13 120(2) . . ? N508 C74 C13 119(2) . . ? N4 C75 C34 127(2) . . ? N4 C75 C85 116(2) . . ? C34 C75 C85 117(2) . . ? O500 C76 C91 111(2) . . ? O500 C76 C94 102(3) . . ? C91 C76 C94 110(2) . . ? O500 C76 C81 107(2) . . ? C91 C76 C81 116(3) . . ? C94 C76 C81 110(3) . . ? C752 C751 C750 121(3) . . ? C752 C751 N10 125(3) . . ? C750 C751 N10 114(2) . . ? C65 C78 C92 113(3) . . ? C65 C78 C93 105(2) . . ? C92 C78 C93 111(2) . . ? C603 C753 C752 116(2) . . ? C46 C80 C63 110.0(19) . . ? C46 C80 C90 108(2) . . ? C63 C80 C90 105.1(18) . . ? C106 C83 C97 128(3) . . ? C106 C83 C87 107(3) . . ? C97 C83 C87 101.7(19) . . ? O27 C84 C250 110(2) . . ? O10 C85 O1 122(2) . . ? O10 C85 C75 126(2) . . ? O1 C85 C75 112(2) . . ? C62 C86 C89 111(3) . . ? C62 C86 C68 108(3) . . ? C89 C86 C68 106(4) . . ? O22 C87 C83 107.6(17) . . ? O501 C95 N10 130(4) . . ? O501 C95 O500 122(3) . . ? N10 C95 O500 108(3) . . ? O502 C98 C103 127(3) . . ? O24 C99 C110 111(3) . . ? C25 C102 C500 120(3) . . ? C112 C103 C98 103(3) . . ? C112 C103 C522 108(2) . . ? C98 C103 C522 101(3) . . ? C107 C110 C99 105(4) . . ? C107 C110 C104 108(3) . . ? C99 C110 C104 116(3) . . ? C84 C250 C760 108(3) . . ? C84 C250 C251 100.0(16) . . ? C760 C250 C251 99.4(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C606 N601 C602 C603 0.0 . . . . ? C606 N601 C602 C750 176.7(11) . . . . ? N601 C602 C603 C604 0.0 . . . . ? C750 C602 C603 C604 -176.5(12) . . . . ? N601 C602 C603 C753 -179.5(14) . . . . ? C750 C602 C603 C753 4.0(14) . . . . ? C602 C603 C604 O27 179.4(11) . . . . ? C753 C603 C604 O27 -1.1(14) . . . . ? C602 C603 C604 C605 0.0 . . . . ? C753 C603 C604 C605 179.5(14) . . . . ? O27 C604 C605 C606 -179.4(11) . . . . ? C603 C604 C605 C606 0.0 . . . . ? C604 C605 C606 N601 0.0 . . . . ? C604 C605 C606 C71 -178.0(11) . . . . ? C602 N601 C606 C605 0.0 . . . . ? C602 N601 C606 C71 178.1(11) . . . . ? C68 O3 C500 C102 -8(2) . . . . ? C68 O3 C500 C7 168.4(14) . . . . ? C603 C604 O27 C84 -173.9(16) . . . . ? C605 C604 O27 C84 6(2) . . . . ? O502 C483 C484 C485 178.0(19) . . . . ? C894 C483 C484 C485 -3(4) . . . . ? C895 N480 C485 C484 2(2) . . . . ? C895 N480 C485 C58 -179.7(13) . . . . ? C483 C484 C485 N480 -1(3) . . . . ? C483 C484 C485 C58 -180(2) . . . . ? C7 C503 N6 C25 -1.8(15) . . . . ? C4 C503 N6 C25 177.2(12) . . . . ? C484 C483 O502 C98 -32(4) . . . . ? C894 C483 O502 C98 148(2) . . . . ? C74 N508 C505 C506 166.5(15) . . . . ? C74 N508 C505 C26 -17(2) . . . . ? N601 C602 C750 C751 179.5(12) . . . . ? C603 C602 C750 C751 -3.9(19) . . . . ? N601 C602 C750 Cl6 1.1(16) . . . . ? C603 C602 C750 Cl6 177.7(7) . . . . ? N508 C505 C506 C1 179.1(13) . . . . ? C26 C505 C506 C1 2(2) . . . . ? N508 C505 C506 Cl5 -1.8(19) . . . . ? C26 C505 C506 Cl5 -178.7(10) . . . . ? C51 N509 C1 C506 -180.0(13) . . . . ? C51 N509 C1 C5 0(2) . . . . ? C505 C506 C1 N509 177.5(14) . . . . ? Cl5 C506 C1 N509 -1.7(18) . . . . ? C505 C506 C1 C5 -3(2) . . . . ? Cl5 C506 C1 C5 178.3(10) . . . . ? C48 N510 C2 C507 169.7(14) . . . . ? C48 N510 C2 C21 -8(2) . . . . ? C35 C507 C2 N510 -178.5(14) . . . . ? Cl4 C507 C2 N510 2(2) . . . . ? C35 C507 C2 C21 -1(2) . . . . ? Cl4 C507 C2 C21 -179.6(11) . . . . ? N6 C503 C4 C49 -179.4(14) . . . . ? C7 C503 C4 C49 -0.4(16) . . . . ? N6 C503 C4 Cl7 1.9(15) . . . . ? C7 C503 C4 Cl7 -179.0(10) . . . . ? N509 C1 C5 C54 2(2) . . . . ? C506 C1 C5 C54 -178.2(12) . . . . ? N509 C1 C5 C40 -179.5(14) . . . . ? C506 C1 C5 C40 1(2) . . . . ? N6 C503 C7 C70 176.3(16) . . . . ? C4 C503 C7 C70 -2.7(17) . . . . ? N6 C503 C7 C500 1.4(17) . . . . ? C4 C503 C7 C500 -177.6(14) . . . . ? C102 C500 C7 C70 -176.0(18) . . . . ? O3 C500 C7 C70 8(2) . . . . ? C102 C500 C7 C503 -1(2) . . . . ? O3 C500 C7 C503 -177.7(12) . . . . ? C56 N7 C9 C29 169.7(16) . . . . ? C56 N7 C9 C12 -10(2) . . . . ? C42 N504 C10 C57 -2(2) . . . . ? C42 N504 C10 C24 179.9(14) . . . . ? C29 C9 C12 C17 -1(2) . . . . ? N7 C9 C12 C17 178.5(14) . . . . ? C36 C3 C13 N507 -7(3) . . . . ? C36 C3 C13 C74 178.7(17) . . . . ? C23 N507 C13 C3 5(2) . . . . ? C23 N507 C13 C74 179.7(12) . . . . ? C9 C12 C17 C15 2(2) . . . . ? C38 C15 C17 C12 -178.2(15) . . . . ? C42 C15 C17 C12 -2(2) . . . . ? C47 N503 C18 C16 5(2) . . . . ? C47 N503 C18 C56 178.0(12) . . . . ? C64 C16 C18 N503 -3(2) . . . . ? C64 C16 C18 C56 -176.1(13) . . . . ? N510 C2 C21 C52 178.1(16) . . . . ? C507 C2 C21 C52 0(2) . . . . ? C13 N507 C23 C37 178.5(13) . . . . ? C13 N507 C23 C11 -2(2) . . . . ? C36 C11 C23 N507 0(2) . . . . ? C39 C11 C23 N507 180.0(14) . . . . ? C36 C11 C23 C37 -179.9(15) . . . . ? C39 C11 C23 C37 0(2) . . . . ? C49 N2 C24 O9 0(3) . . . . ? C49 N2 C24 C10 179.8(14) . . . . ? N504 C10 C24 O9 175.3(14) . . . . ? C57 C10 C24 O9 -2(3) . . . . ? N504 C10 C24 N2 -5(2) . . . . ? C57 C10 C24 N2 178.0(15) . . . . ? C503 N6 C25 C102 2.0(19) . . . . ? C503 N6 C25 C45 -178.2(15) . . . . ? N508 C505 C26 C40 -176.7(13) . . . . ? C506 C505 C26 C40 0(2) . . . . ? C43 C20 C27 C14 -1(2) . . . . ? C64 C14 C27 C20 -177.4(16) . . . . ? C47 C14 C27 C20 1(2) . . . . ? N7 C9 C29 C42 -178.6(14) . . . . ? C12 C9 C29 C42 1(3) . . . . ? N7 C9 C29 Cl8 2(2) . . . . ? C12 C9 C29 Cl8 -178.7(10) . . . . ? C39 C28 C30 C37 -1(3) . . . . ? C39 C28 C30 N506 176.9(16) . . . . ? C58 N506 C30 C37 173.1(14) . . . . ? C58 N506 C30 C28 -5(2) . . . . ? C895 C890 C891 C892 0.0 . . . . ? Cl3 C890 C891 C892 178.9(9) . . . . ? C895 C890 C891 N505 -178.5(12) . . . . ? Cl3 C890 C891 N505 0.4(11) . . . . ? C45 N505 C891 C890 167.5(13) . . . . ? C45 N505 C891 C892 -11(2) . . . . ? C890 C891 C892 C893 0.0 . . . . ? N505 C891 C892 C893 178.3(13) . . . . ? C891 C892 C893 C894 0.0 . . . . ? C892 C893 C894 C895 0.0 . . . . ? C892 C893 C894 C483 -175.1(15) . . . . ? C484 C483 C894 C895 6(2) . . . . ? O502 C483 C894 C895 -175.0(14) . . . . ? C484 C483 C894 C893 -179.2(15) . . . . ? O502 C483 C894 C893 0(2) . . . . ? C893 C894 C895 C890 0.0 . . . . ? C483 C894 C895 C890 175.3(14) . . . . ? C893 C894 C895 N480 179.2(13) . . . . ? C483 C894 C895 N480 -5.5(15) . . . . ? C891 C890 C895 C894 0.0 . . . . ? Cl3 C890 C895 C894 -178.9(9) . . . . ? C891 C890 C895 N480 -179.2(12) . . . . ? Cl3 C890 C895 N480 1.9(11) . . . . ? C485 N480 C895 C894 1.8(18) . . . . ? C485 N480 C895 C890 -179.0(12) . . . . ? C75 N4 C35 C19 -4(2) . . . . ? C75 N4 C35 C507 178.0(15) . . . . ? C67 C19 C35 N4 1(2) . . . . ? C52 C19 C35 N4 -177.3(14) . . . . ? C67 C19 C35 C507 179.0(14) . . . . ? C52 C19 C35 C507 0(2) . . . . ? C2 C507 C35 N4 178.0(14) . . . . ? Cl4 C507 C35 N4 -3(2) . . . . ? C2 C507 C35 C19 0(2) . . . . ? Cl4 C507 C35 C19 179.3(10) . . . . ? C13 C3 C36 O24 -179.4(18) . . . . ? C13 C3 C36 C11 5(3) . . . . ? C99 O24 C36 C3 -11(3) . . . . ? C99 O24 C36 C11 164.6(19) . . . . ? C23 C11 C36 C3 -2(2) . . . . ? C39 C11 C36 C3 178.7(16) . . . . ? C23 C11 C36 O24 -178.4(14) . . . . ? C39 C11 C36 O24 2(2) . . . . ? C28 C30 C37 C23 0(2) . . . . ? N506 C30 C37 C23 -178.4(13) . . . . ? C28 C30 C37 Cl2 179.7(13) . . . . ? N506 C30 C37 Cl2 2(2) . . . . ? N507 C23 C37 C30 -179.3(14) . . . . ? C11 C23 C37 C30 1(2) . . . . ? N507 C23 C37 Cl2 0.6(19) . . . . ? C11 C23 C37 Cl2 -179.2(11) . . . . ? C55 O14 C38 C15 179.9(18) . . . . ? C55 O14 C38 C57 0(3) . . . . ? C42 C15 C38 O14 -177.1(15) . . . . ? C17 C15 C38 O14 -2(3) . . . . ? C42 C15 C38 C57 3(3) . . . . ? C17 C15 C38 C57 178.1(16) . . . . ? C30 C28 C39 C11 1(3) . . . . ? C23 C11 C39 C28 -1(2) . . . . ? C36 C11 C39 C28 178.7(17) . . . . ? C505 C26 C40 C5 -2(2) . . . . ? C1 C5 C40 C26 2(2) . . . . ? C54 C5 C40 C26 -179.7(13) . . . . ? C10 N504 C42 C29 -178.1(14) . . . . ? C10 N504 C42 C15 4(2) . . . . ? C9 C29 C42 N504 180.0(16) . . . . ? Cl8 C29 C42 N504 0(2) . . . . ? C9 C29 C42 C15 -2(3) . . . . ? Cl8 C29 C42 C15 178.0(11) . . . . ? C38 C15 C42 N504 -4(2) . . . . ? C17 C15 C42 N504 -179.3(14) . . . . ? C38 C15 C42 C29 177.7(16) . . . . ? C17 C15 C42 C29 2(2) . . . . ? C71 N502 C43 C8 173.2(13) . . . . ? C71 N502 C43 C20 -4(2) . . . . ? C47 C8 C43 N502 -178.7(14) . . . . ? Cl1 C8 C43 N502 0.3(18) . . . . ? C47 C8 C43 C20 -1(2) . . . . ? Cl1 C8 C43 C20 177.6(10) . . . . ? C27 C20 C43 N502 178.0(14) . . . . ? C27 C20 C43 C8 1(2) . . . . ? C891 N505 C45 O26 4(3) . . . . ? C891 N505 C45 C25 -174.5(14) . . . . ? N6 C25 C45 O26 166.9(16) . . . . ? C102 C25 C45 O26 -13(3) . . . . ? N6 C25 C45 N505 -14(2) . . . . ? C102 C25 C45 N505 165.3(15) . . . . ? C18 N503 C47 C8 177.5(13) . . . . ? C18 N503 C47 C14 -2(2) . . . . ? C43 C8 C47 N503 -178.1(12) . . . . ? Cl1 C8 C47 N503 2.9(18) . . . . ? C43 C8 C47 C14 2(2) . . . . ? Cl1 C8 C47 C14 -177.4(10) . . . . ? C64 C14 C47 N503 -3(2) . . . . ? C27 C14 C47 N503 178.6(13) . . . . ? C64 C14 C47 C8 177.3(13) . . . . ? C27 C14 C47 C8 -1(2) . . . . ? C2 N510 C48 O7 1(3) . . . . ? C2 N510 C48 C51 179.2(15) . . . . ? C503 C4 C49 C44 2(2) . . . . ? Cl7 C4 C49 C44 -179.8(12) . . . . ? C503 C4 C49 N2 -179.5(12) . . . . ? Cl7 C4 C49 N2 -1(2) . . . . ? C70 C44 C49 C4 0(2) . . . . ? C70 C44 C49 N2 -178.6(16) . . . . ? C24 N2 C49 C4 178.5(14) . . . . ? C24 N2 C49 C44 -3(3) . . . . ? C1 N509 C51 C6 -2(2) . . . . ? C1 N509 C51 C48 178.3(13) . . . . ? C54 C6 C51 N509 1(2) . . . . ? C54 C6 C51 C48 -178.8(13) . . . . ? O7 C48 C51 N509 176.8(15) . . . . ? N510 C48 C51 N509 -1.1(19) . . . . ? O7 C48 C51 C6 -3(2) . . . . ? N510 C48 C51 C6 178.8(12) . . . . ? C2 C21 C52 C19 0(2) . . . . ? C35 C19 C52 C21 -1(2) . . . . ? C67 C19 C52 C21 -179.2(15) . . . . ? C63 O5 C54 C6 0(2) . . . . ? C63 O5 C54 C5 176.9(13) . . . . ? C51 C6 C54 O5 177.4(12) . . . . ? C51 C6 C54 C5 1(2) . . . . ? C1 C5 C54 O5 -178.8(12) . . . . ? C40 C5 C54 O5 2(2) . . . . ? C1 C5 C54 C6 -2(2) . . . . ? C40 C5 C54 C6 179.1(14) . . . . ? C38 O14 C55 C61 178(2) . . . . ? C9 N7 C56 O6 -1(3) . . . . ? C9 N7 C56 C18 -176.0(13) . . . . ? N503 C18 C56 O6 172.4(15) . . . . ? C16 C18 C56 O6 -14(2) . . . . ? N503 C18 C56 N7 -12.1(19) . . . . ? C16 C18 C56 N7 161.2(14) . . . . ? O14 C38 C57 C10 178.4(15) . . . . ? C15 C38 C57 C10 -1(3) . . . . ? N504 C10 C57 C38 1(3) . . . . ? C24 C10 C57 C38 178.7(18) . . . . ? C30 N506 C58 O503 -6(3) . . . . ? C30 N506 C58 C485 179.6(15) . . . . ? N480 C485 C58 O503 -179.1(15) . . . . ? C484 C485 C58 O503 0(3) . . . . ? N480 C485 C58 N506 -4(2) . . . . ? C484 C485 C58 N506 174.3(16) . . . . ? O14 C55 C61 C116 -176(2) . . . . ? O14 C55 C61 C523 -49(3) . . . . ? C54 O5 C63 C80 -173.4(15) . . . . ? C27 C14 C64 O17 5(2) . . . . ? C47 C14 C64 O17 -172.9(14) . . . . ? C27 C14 C64 C16 -176.4(15) . . . . ? C47 C14 C64 C16 5(2) . . . . ? C65 O17 C64 C14 169.2(16) . . . . ? C65 O17 C64 C16 -9(2) . . . . ? C18 C16 C64 C14 -3(2) . . . . ? C18 C16 C64 O17 175.6(13) . . . . ? C64 O17 C65 C78 -165.3(18) . . . . ? C75 C34 C67 O22 179.5(15) . . . . ? C75 C34 C67 C19 -5(2) . . . . ? C87 O22 C67 C34 -12(3) . . . . ? C87 O22 C67 C19 172.6(17) . . . . ? C35 C19 C67 C34 3(2) . . . . ? C52 C19 C67 C34 -177.9(15) . . . . ? C35 C19 C67 O22 179.4(13) . . . . ? C52 C19 C67 O22 -2(2) . . . . ? C500 O3 C68 C86 -177.9(18) . . . . ? C503 C7 C70 C44 5(3) . . . . ? C500 C7 C70 C44 179.4(16) . . . . ? C49 C44 C70 C7 -3(3) . . . . ? C43 N502 C71 O11 -2(3) . . . . ? C43 N502 C71 C606 176.3(13) . . . . ? C605 C606 C71 O11 -1(2) . . . . ? N601 C606 C71 O11 -178.7(14) . . . . ? C605 C606 C71 N502 -178.7(9) . . . . ? N601 C606 C71 N502 3.2(15) . . . . ? C505 N508 C74 O23 1(3) . . . . ? C505 N508 C74 C13 -179.9(13) . . . . ? C3 C13 C74 O23 -11(2) . . . . ? N507 C13 C74 O23 174.1(14) . . . . ? C3 C13 C74 N508 169.6(15) . . . . ? N507 C13 C74 N508 -5.3(19) . . . . ? C35 N4 C75 C34 3(3) . . . . ? C35 N4 C75 C85 -175.5(13) . . . . ? C67 C34 C75 N4 2(3) . . . . ? C67 C34 C75 C85 -179.7(15) . . . . ? C95 O500 C76 C91 60(3) . . . . ? C95 O500 C76 C94 177(2) . . . . ? C95 O500 C76 C81 -67(3) . . . . ? C753 C752 C751 C750 2(3) . . . . ? C753 C752 C751 N10 -179.3(19) . . . . ? C602 C750 C751 C752 1(3) . . . . ? Cl6 C750 C751 C752 179.2(14) . . . . ? C602 C750 C751 N10 -177.9(14) . . . . ? Cl6 C750 C751 N10 0(2) . . . . ? C95 N10 C751 C752 11(3) . . . . ? C95 N10 C751 C750 -170.3(19) . . . . ? O17 C65 C78 C92 -176(2) . . . . ? O17 C65 C78 C93 62(3) . . . . ? C604 C603 C753 C752 179.5(13) . . . . ? C602 C603 C753 C752 -1(2) . . . . ? C751 C752 C753 C603 -2(3) . . . . ? O5 C63 C80 C46 -176.1(17) . . . . ? O5 C63 C80 C90 68(2) . . . . ? C604 O27 C84 C250 -178.2(17) . . . . ? C508 O1 C85 O10 -4(3) . . . . ? C508 O1 C85 C75 175.3(13) . . . . ? N4 C75 C85 O10 170(2) . . . . ? C34 C75 C85 O10 -9(3) . . . . ? N4 C75 C85 O1 -9(2) . . . . ? C34 C75 C85 O1 172.2(15) . . . . ? O3 C68 C86 C62 61(3) . . . . ? O3 C68 C86 C89 -180(2) . . . . ? C67 O22 C87 C83 -165.6(16) . . . . ? C106 C83 C87 O22 156(3) . . . . ? C97 C83 C87 O22 -68(2) . . . . ? C751 N10 C95 O501 -2(4) . . . . ? C751 N10 C95 O500 177.4(17) . . . . ? C76 O500 C95 O501 7(4) . . . . ? C76 O500 C95 N10 -172.0(19) . . . . ? C483 O502 C98 C103 -121(3) . . . . ? C36 O24 C99 C110 -152(2) . . . . ? N6 C25 C102 C500 -2(2) . . . . ? C45 C25 C102 C500 178.3(16) . . . . ? C7 C500 C102 C25 2(2) . . . . ? O3 C500 C102 C25 177.4(15) . . . . ? O502 C98 C103 C112 67(4) . . . . ? O502 C98 C103 C522 -44(4) . . . . ? O24 C99 C110 C107 -71(4) . . . . ? O24 C99 C110 C104 48(5) . . . . ? O27 C84 C250 C760 -162(2) . . . . ? O27 C84 C250 C251 -59(3) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 44.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.599 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.133