# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 loop_ _publ_author_name _publ_author_address 'Dmitri Konarev' ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia ; 'Salavat Khasanov' ; Institute of Solid State Physics, RAS, Chernogolovka, 142432, Russia e-mail: khasanov@issp.ac.ru ; 'Rimma N. Lyubovskaya' ; Devision of chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan ; 'Akihiro Otsuka' ; Devision of chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan ; 'Gunzi Saito' ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia ; _publ_contact_author_name 'Dmitri Konarev' _publ_contact_author_address ; Institute of Problems of Chemical Physics RAS Chernogolovka 142432 RUSSIAN FEDERATION ; _publ_contact_author_email KONAREV3@YANDEX.RU _publ_section_title ; Dimerization of C60[radical]- in multi-component ionic complexes with bis(ethylenedithio)tetrathiafulvalene: (Cation+)2.ET.(C60[radical]-)2 ; _publ_requested_category FA data_sk21rt _database_code_depnum_ccdc_archive 'CCDC 639937' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C60 1-), C10 H8 S8, 2(C7 H15 N2 1+)' _chemical_formula_sum 'C144 H38 N4 S8' _chemical_formula_weight 2080.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M 'P N 21 A' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z+1/2' '-x, y+1/2, -z' _cell_length_a 17.5050(7) _cell_length_b 19.4320(15) _cell_length_c 24.7590(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8422.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8571 _cell_measurement_theta_min 3 _cell_measurement_theta_max 23.4 _exptl_crystal_description PRISM _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4232 _exptl_absorpt_coefficient_mu 0.286 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8943 _exptl_absorpt_correction_T_max 0.9451 _exptl_absorpt_process_details ; no absorbtion correction was applied, for the long axis of the sample was approximately perpendicular to X-ray beam ; _exptl_special_details ; Image Plate data collection, 60 films of 3 deg oscillation patterns ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'MAC-Science Image Plate' _diffrn_measurement_method 'Image plate oscillation pattern reflections integration' _diffrn_detector_area_resol_mean 0.08 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21977 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0494 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 23.46 _reflns_number_total 11790 _reflns_number_gt 7305 _reflns_threshold_expression >2sigma(I) _computing_data_collection MAC-DENZO _computing_cell_refinement MAC-DENZO _computing_data_reduction MAC-DENZO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP-3 _computing_publication_material WINGX _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. Each disordered fullerene molecule was approximated with 150 carbon atoms distributed more or less uniformly on the fullerene sphere. It is essential to consider anisotropic thermal parameters for the fullerene carbon atoms to approximate fullerene molecular form factor correctly. These displacements were restrained by ISOR, DELU and SIMU instructions of SHELXL. ; _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^)+(0.1364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.61(11) _refine_ls_number_reflns 11790 _refine_ls_number_parameters 1307 _refine_ls_number_restraints 2212 _refine_ls_R_factor_all 0.1132 _refine_ls_R_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.2050 _refine_ls_wR_factor_gt 0.1776 _refine_ls_goodness_of_fit_ref 0.972 _refine_ls_restrained_S_all 0.964 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.86332(11) 0.1950(2) 0.41376(8) 0.0785(5) Uani 1 1 d . . . S2 S 0.90357(12) 0.1888(2) 0.29901(8) 0.0865(6) Uani 1 1 d . . . S3 S 0.86342(11) 0.3567(2) 0.41396(8) 0.0789(5) Uani 1 1 d . . . S4 S 0.90247(12) 0.3630(2) 0.29922(8) 0.0862(6) Uani 1 1 d . . . S5 S 0.91921(14) 0.0566(2) 0.44193(11) 0.1004(8) Uani 1 1 d . . . S6 S 0.95987(18) 0.0452(2) 0.30297(12) 0.1199(10) Uani 1 1 d . . . S7 S 0.91905(13) 0.4940(2) 0.44269(10) 0.0940(7) Uani 1 1 d . . . S8 S 0.95981(16) 0.5060(2) 0.30381(11) 0.1129(9) Uani 1 1 d . . . C1 C 0.8827(3) 0.2383(5) 0.3549(3) 0.076(2) Uani 1 1 d . . . C2 C 0.8824(3) 0.3088(5) 0.3547(3) 0.0615(16) Uani 1 1 d . . . C3 C 0.9026(4) 0.1197(4) 0.3910(3) 0.0673(18) Uani 1 1 d . . . C4 C 0.9234(5) 0.1151(4) 0.3392(4) 0.091(2) Uani 1 1 d . . . C5 C 0.9081(4) 0.4336(4) 0.3906(3) 0.073(2) Uani 1 1 d . . . C6 C 0.9225(4) 0.4379(5) 0.3382(3) 0.0681(18) Uani 1 1 d . . . C7 C 0.9757(4) -0.0063(5) 0.4067(4) 0.096(3) Uani 1 1 d . . . H7A H 1.0273 0.0114 0.4027 0.116 Uiso 1 1 calc R . . H7B H 0.9784 -0.0477 0.4285 0.116 Uiso 1 1 calc R . . C8 C 0.9461(4) -0.0245(4) 0.3529(3) 0.082(2) Uani 1 1 d . . . H8A H 0.8920 -0.0348 0.3557 0.098 Uiso 1 1 calc R . . H8B H 0.9718 -0.0656 0.3402 0.098 Uiso 1 1 calc R . . C9 C 0.9782(5) 0.5533(5) 0.4089(4) 0.090(2) Uani 1 1 d . . . H9A H 0.9822 0.5949 0.4304 0.108 Uiso 1 1 calc R . . H9B H 1.0290 0.5339 0.4053 0.108 Uiso 1 1 calc R . . C10 C 0.9489(6) 0.5711(5) 0.3551(5) 0.139(5) Uani 1 1 d . . . H10A H 0.9747 0.6124 0.3429 0.167 Uiso 1 1 calc R . . H10B H 0.8950 0.5819 0.3583 0.167 Uiso 1 1 calc R . . C101 C 0.3156(16) 0.1257(12) 0.5032(11) 0.090 Uani 0.40 1 d PU . . C102 C 0.3195(19) 0.3093(16) 0.3119(11) 0.110 Uani 0.40 1 d PU . . C103 C 0.3743(13) 0.2489(18) 0.5474(11) 0.107 Uani 0.40 1 d PU . . C104 C 0.2594(11) 0.1962(10) 0.5651(7) 0.070 Uani 0.40 1 d PU . . C105 C 0.3627(11) 0.3700(10) 0.5274(6) 0.058 Uani 0.40 1 d PU . . C106 C 0.4139(12) 0.3662(16) 0.4007(12) 0.085 Uani 0.40 1 d PU . . C107 C 0.1376(10) 0.2839(12) 0.5593(6) 0.067 Uani 0.40 1 d PU . . C108 C 0.2829(10) 0.2692(13) 0.3003(5) 0.063 Uani 0.40 1 d PU . . C109 C 0.1246(13) 0.2106(15) 0.3344(10) 0.101 Uani 0.40 1 d PU . . C110 C 0.0865(12) 0.3252(12) 0.5162(10) 0.073 Uani 0.40 1 d PU . . C111 C 0.2216(10) 0.1142(8) 0.3670(8) 0.069 Uani 0.40 1 d PU . . C112 C 0.1725(11) 0.1873(11) 0.3247(7) 0.066 Uani 0.40 1 d PU . . C113 C 0.3320(14) 0.1126(11) 0.4324(11) 0.086 Uani 0.40 1 d PU . . C114 C 0.2281(12) 0.2785(17) 0.5806(5) 0.079 Uani 0.40 1 d PU . . C115 C 0.4021(12) 0.3975(12) 0.4274(12) 0.082 Uani 0.40 1 d PU . . C116 C 0.0610(10) 0.2033(12) 0.4168(9) 0.081 Uani 0.40 1 d PU . . C117 C 0.3300(14) 0.2629(14) 0.3095(8) 0.086 Uani 0.40 1 d PU . . C118 C 0.1216(12) 0.2043(11) 0.5395(8) 0.070 Uani 0.40 1 d PU . . C119 C 0.2716(18) 0.3242(17) 0.5741(10) 0.105 Uani 0.40 1 d PU . . C120 C 0.1732(16) 0.2955(13) 0.3027(7) 0.101 Uani 0.40 1 d PU . . C121 C 0.3626(11) 0.2893(10) 0.3226(6) 0.063 Uani 0.40 1 d PU . . C122 C 0.0609(8) 0.2647(15) 0.4963(9) 0.088 Uani 0.40 1 d PU . . C123 C 0.4290(10) 0.3208(14) 0.3840(10) 0.079 Uani 0.40 1 d PU . . C124 C 0.3319(16) 0.1923(15) 0.3280(9) 0.095 Uani 0.40 1 d PU . . C125 C 0.1626(15) 0.1257(11) 0.4972(10) 0.091 Uani 0.40 1 d PU . . C126 C 0.2393(13) 0.3707(12) 0.5618(7) 0.070 Uani 0.40 1 d PU . . C127 C 0.1204(13) 0.3664(15) 0.5216(10) 0.092 Uani 0.40 1 d PU . . C128 C 0.3347(16) 0.4249(12) 0.4807(10) 0.084 Uani 0.40 1 d PU . . C129 C 0.4314(9) 0.3410(13) 0.4277(11) 0.077 Uani 0.40 1 d PU . . C130 C 0.3282(12) 0.4049(11) 0.5197(9) 0.078 Uani 0.40 1 d PU . . C131 C 0.3542(9) 0.3869(10) 0.3523(7) 0.068 Uani 0.40 1 d PU . . C132 C 0.1324(11) 0.1624(12) 0.5163(9) 0.082 Uani 0.40 1 d PU . . C133 C 0.0875(12) 0.2119(13) 0.5147(12) 0.092 Uani 0.40 1 d PU . . C134 C 0.1760(13) 0.4436(9) 0.4234(12) 0.078 Uani 0.40 1 d PU . . C135 C 0.4220(11) 0.2680(19) 0.5144(11) 0.102 Uani 0.40 1 d PU . . C136 C 0.0468(7) 0.3125(12) 0.4404(8) 0.062 Uani 0.40 1 d PU . . C137 C 0.2519(18) 0.4400(12) 0.3822(12) 0.095 Uani 0.40 1 d PU . . C138 C 0.3786(11) 0.1448(11) 0.4240(10) 0.076 Uani 0.40 1 d PU . . C139 C 0.2958(13) 0.3870(11) 0.3298(9) 0.080 Uani 0.40 1 d PU . . C140 C 0.4293(10) 0.2135(15) 0.4709(10) 0.085 Uani 0.40 1 d PU . . C141 C 0.3945(12) 0.3518(13) 0.3666(10) 0.081 Uani 0.40 1 d PU . . C142 C 0.4253(8) 0.3058(12) 0.4932(8) 0.064 Uani 0.40 1 d PU . . C143 C 0.3433(14) 0.3296(13) 0.5552(9) 0.085 Uani 0.40 1 d PU . . C144 C 0.4428(8) 0.2946(11) 0.4103(10) 0.071 Uani 0.40 1 d PU . . C145 C 0.1625(13) 0.4327(10) 0.4776(9) 0.070 Uani 0.40 1 d PU . . C146 C 0.2544(12) 0.3689(10) 0.3181(7) 0.068 Uani 0.40 1 d PU . . C147 C 0.2123(18) 0.1681(15) 0.3214(10) 0.103 Uani 0.40 1 d PU . . C148 C 0.2783(16) 0.2136(15) 0.3086(8) 0.093 Uani 0.40 1 d PU . . C149 C 0.1522(12) 0.1143(10) 0.4421(9) 0.082 Uani 0.40 1 d PU . . C150 C 0.0850(14) 0.1764(18) 0.4697(12) 0.111 Uani 0.40 1 d PU . . C151 C 0.1767(12) 0.4059(10) 0.5233(9) 0.081 Uani 0.40 1 d PU . . C152 C 0.2652(14) 0.2427(13) 0.5759(7) 0.086 Uani 0.40 1 d PU . . C153 C 0.1190(14) 0.4024(12) 0.4924(11) 0.085 Uani 0.40 1 d PU . . C154 C 0.1786(13) 0.2320(14) 0.3114(7) 0.083 Uani 0.40 1 d PU . . C155 C 0.1476(10) 0.3247(11) 0.3185(7) 0.071 Uani 0.40 1 d PU . . C156 C 0.3618(16) 0.1575(15) 0.5117(12) 0.106 Uani 0.40 1 d PU . . C157 C 0.4097(13) 0.3788(15) 0.4532(11) 0.091 Uani 0.40 1 d PU . . C158 C 0.1149(13) 0.3552(12) 0.3480(9) 0.075 Uani 0.40 1 d PU . . C159 C 0.0586(10) 0.2213(14) 0.4717(10) 0.081 Uani 0.40 1 d PU . . C160 C 0.0992(11) 0.3010(12) 0.3401(9) 0.083 Uani 0.40 1 d PU . . C161 C 0.1344(10) 0.2657(12) 0.3212(6) 0.073 Uani 0.40 1 d PU . . C162 C 0.0823(13) 0.3467(15) 0.3713(13) 0.091 Uani 0.40 1 d PU . . C163 C 0.3045(11) 0.3711(11) 0.5537(7) 0.077 Uani 0.40 1 d PU . . C164 C 0.0800(14) 0.282(2) 0.3648(13) 0.121 Uani 0.40 1 d PU . . C165 C 0.0980(11) 0.1494(12) 0.4343(9) 0.081 Uani 0.40 1 d PU . . C166 C 0.1657(18) 0.3698(16) 0.5485(11) 0.109 Uani 0.40 1 d PU . . C167 C 0.2754(12) 0.1658(11) 0.3288(9) 0.078 Uani 0.40 1 d PU . . C168 C 0.4381(7) 0.2616(9) 0.4791(8) 0.062 Uani 0.40 1 d PU . . C169 C 0.0470(7) 0.2561(11) 0.4185(10) 0.086 Uani 0.40 1 d PU . . C170 C 0.2535(13) 0.3969(10) 0.5466(8) 0.066 Uani 0.40 1 d PU . . C171 C 0.0589(8) 0.3169(11) 0.4853(7) 0.057 Uani 0.40 1 d PU . . C172 C 0.0633(10) 0.3561(15) 0.4471(10) 0.081 Uani 0.40 1 d PU . . C173 C 0.1416(11) 0.4269(10) 0.4546(9) 0.073 Uani 0.40 1 d PU . . C174 C 0.1816(14) 0.2837(13) 0.5729(5) 0.081 Uani 0.40 1 d PU . . C175 C 0.2664(13) 0.1101(9) 0.4979(8) 0.071 Uani 0.40 1 d PU . . C176 C 0.3865(11) 0.2516(12) 0.3390(9) 0.092 Uani 0.40 1 d PU . . C177 C 0.0999(9) 0.2577(9) 0.5384(7) 0.077 Uani 0.40 1 d PU . . C178 C 0.0479(6) 0.2672(12) 0.4654(8) 0.068 Uani 0.40 1 d PU . . C179 C 0.0661(9) 0.3315(16) 0.3978(9) 0.070 Uani 0.40 1 d PU . . C180 C 0.1205(9) 0.1327(9) 0.4650(8) 0.061 Uani 0.40 1 d PU . . C181 C 0.2076(14) 0.4439(10) 0.3946(11) 0.080 Uani 0.40 1 d PU . . C182 C 0.0704(11) 0.2426(14) 0.3711(10) 0.093 Uani 0.40 1 d PU . . C183 C 0.3646(12) 0.4204(10) 0.4426(9) 0.075 Uani 0.40 1 d PU . . C184 C 0.3175(13) 0.1571(10) 0.3432(8) 0.063 Uani 0.40 1 d PU . . C185 C 0.2668(16) 0.3105(14) 0.3006(8) 0.094 Uani 0.40 1 d PU . . C186 C 0.2136(12) 0.0984(9) 0.4181(11) 0.084 Uani 0.40 1 d PU . . C187 C 0.1750(16) 0.1729(15) 0.5450(10) 0.096 Uani 0.40 1 d PU . . C188 C 0.3078(10) 0.4423(8) 0.4023(7) 0.063 Uani 0.40 1 d PU . . C189 C 0.3872(14) 0.1701(13) 0.3826(12) 0.099 Uani 0.40 1 d PU . . C190 C 0.3401(14) 0.1188(11) 0.4097(9) 0.077 Uani 0.40 1 d PU . . C191 C 0.0900(9) 0.1791(11) 0.3911(9) 0.076 Uani 0.40 1 d PU . . C192 C 0.1995(13) 0.4130(11) 0.3543(9) 0.083 Uani 0.40 1 d PU . . C193 C 0.3314(14) 0.1401(14) 0.3736(13) 0.096 Uani 0.40 1 d PU . . C194 C 0.2692(13) 0.0959(7) 0.4384(9) 0.072 Uani 0.40 1 d PU . . C195 C 0.3108(11) 0.2150(10) 0.5651(6) 0.068 Uani 0.40 1 d PU . . C196 C 0.3705(14) 0.3959(14) 0.4968(11) 0.085 Uani 0.40 1 d PU . . C197 C 0.3873(16) 0.3082(17) 0.5340(10) 0.099 Uani 0.40 1 d PU . . C198 C 0.2564(14) 0.4265(11) 0.5170(10) 0.085 Uani 0.40 1 d PU . . C199 C 0.0775(10) 0.3761(12) 0.4127(10) 0.076 Uani 0.40 1 d PU . . C200 C 0.4014(10) 0.1761(12) 0.4782(10) 0.073 Uani 0.40 1 d PU . . C201 C 0.3770(14) 0.1422(14) 0.4660(13) 0.105 Uani 0.40 1 d PU . . C202 C 0.0836(11) 0.3599(15) 0.4923(10) 0.083 Uani 0.40 1 d PU . . C203 C 0.2223(13) 0.2066(13) 0.5688(8) 0.092 Uani 0.40 1 d PU . . C204 C 0.1294(10) 0.1640(9) 0.3582(6) 0.056 Uani 0.40 1 d PU . . C205 C 0.4036(13) 0.2154(14) 0.5159(10) 0.093 Uani 0.40 1 d PU . . C206 C 0.4187(12) 0.1832(14) 0.4350(11) 0.092 Uani 0.40 1 d PU . . C207 C 0.2064(14) 0.1380(12) 0.5292(11) 0.088 Uani 0.40 1 d PU . . C208 C 0.4403(11) 0.2442(19) 0.4304(12) 0.100 Uani 0.40 1 d PU . . C209 C 0.1988(11) 0.4515(9) 0.4532(11) 0.071 Uani 0.40 1 d PU . . C210 C 0.0571(7) 0.2927(10) 0.3882(8) 0.055 Uani 0.40 1 d PU . . C211 C 0.3756(10) 0.1939(11) 0.3432(7) 0.069 Uani 0.40 1 d PU . . C212 C 0.3726(10) 0.3319(12) 0.3415(9) 0.078 Uani 0.40 1 d PU . . C213 C 0.1827(12) 0.1160(9) 0.3892(9) 0.072 Uani 0.40 1 d PU . . C214 C 0.4422(8) 0.3028(11) 0.4519(9) 0.072 Uani 0.40 1 d PU . . C215 C 0.2936(15) 0.4370(10) 0.4891(10) 0.079 Uani 0.40 1 d PU . . C216 C 0.3054(14) 0.1013(11) 0.4655(13) 0.098 Uani 0.40 1 d PU . . C217 C 0.0912(12) 0.3888(12) 0.4499(10) 0.077 Uani 0.40 1 d PU . . C218 C 0.2474(12) 0.4049(11) 0.3396(9) 0.071 Uani 0.40 1 d PU . . C219 C 0.2929(15) 0.1515(13) 0.5345(11) 0.107 Uani 0.40 1 d PU . . C220 C 0.2565(10) 0.4528(7) 0.4702(8) 0.059 Uani 0.40 1 d PU . . C221 C 0.1694(12) 0.1400(12) 0.3548(9) 0.079 Uani 0.40 1 d PU . . C222 C 0.1524(14) 0.4178(13) 0.3778(12) 0.095 Uani 0.40 1 d PU . . C223 C 0.4347(7) 0.2705(17) 0.3873(7) 0.076 Uani 0.40 1 d PU . . C224 C 0.3940(15) 0.3591(16) 0.5073(10) 0.084 Uani 0.40 1 d PU . . C225 C 0.1525(13) 0.2336(15) 0.5606(9) 0.096 Uani 0.40 1 d PU . . C226 C 0.2475(14) 0.4545(9) 0.4189(10) 0.085 Uani 0.40 1 d PU . . C227 C 0.1496(15) 0.3796(17) 0.3416(10) 0.102 Uani 0.40 1 d PU . . C228 C 0.2148(16) 0.0960(12) 0.4554(14) 0.099 Uani 0.40 1 d PU . . C229 C 0.2117(16) 0.4410(12) 0.4899(12) 0.089 Uani 0.40 1 d PU . . C230 C 0.2103(10) 0.3884(10) 0.5478(7) 0.056 Uani 0.40 1 d PU . . C231 C 0.2170(13) 0.3375(14) 0.3060(8) 0.092 Uani 0.40 1 d PU . . C232 C 0.3624(12) 0.4130(11) 0.3979(10) 0.086 Uani 0.40 1 d PU . . C233 C 0.1167(12) 0.4128(11) 0.4189(10) 0.080 Uani 0.40 1 d PU . . C234 C 0.2909(14) 0.1217(12) 0.3679(11) 0.089 Uani 0.40 1 d PU . . C235 C 0.3154(14) 0.2944(14) 0.5710(7) 0.096 Uani 0.40 1 d PU . . C236 C 0.2354(11) 0.2039(12) 0.3089(6) 0.066 Uani 0.40 1 d PU . . C237 C 0.4260(10) 0.2223(15) 0.3977(11) 0.082 Uani 0.40 1 d PU . . C238 C 0.1142(12) 0.3206(12) 0.5427(10) 0.077 Uani 0.40 1 d PU . . C239 C 0.3086(14) 0.4500(11) 0.4364(12) 0.097 Uani 0.40 1 d PU . . C240 C 0.2681(15) 0.1059(9) 0.3967(10) 0.082 Uani 0.40 1 d PU . . C241 C 0.3455(13) 0.1934(13) 0.5473(9) 0.088 Uani 0.40 1 d PU . . C242 C 0.4016(12) 0.2287(15) 0.3607(11) 0.089 Uani 0.40 1 d PU . . C243 C 0.1300(16) 0.1386(14) 0.3892(13) 0.109 Uani 0.40 1 d PU . . C244 C 0.1166(13) 0.3848(12) 0.3797(9) 0.080 Uani 0.40 1 d PU . . C245 C 0.2337(14) 0.2572(13) 0.2983(6) 0.095 Uani 0.40 1 d PU . . C246 C 0.285(3) 0.419(2) 0.3583(18) 0.153 Uani 0.40 1 d PU . . C247 C 0.2151(17) 0.3192(14) 0.5762(8) 0.095 Uani 0.40 1 d PU . . C248 C 0.221(2) 0.1094(15) 0.4954(15) 0.106 Uani 0.40 1 d PU . . C249 C 0.3519(15) 0.284(2) 0.5588(8) 0.095 Uani 0.40 1 d PU . . C250 C 0.4165(13) 0.3484(19) 0.4858(14) 0.100 Uani 0.40 1 d PU . . C301 C 0.6329(11) 0.2215(13) 0.5314(7) 0.068 Uani 0.40 1 d PU . . C302 C 0.5763(9) 0.2897(12) 0.7504(8) 0.089 Uani 0.40 1 d PU . . C303 C 0.7431(14) 0.0954(10) 0.6799(11) 0.086 Uani 0.40 1 d PU . . C304 C 0.6304(11) 0.3570(12) 0.5447(7) 0.077 Uani 0.40 1 d PU . . C305 C 0.8461(12) 0.3683(12) 0.7415(9) 0.082 Uani 0.40 1 d PU . . C306 C 0.6172(15) 0.4266(12) 0.6664(11) 0.084 Uani 0.40 1 d PU . . C307 C 0.5527(10) 0.3435(10) 0.6025(9) 0.062 Uani 0.40 1 d PU . . C308 C 0.7822(16) 0.1475(15) 0.5597(13) 0.105 Uani 0.40 1 d PU . . C309 C 0.7667(13) 0.2626(14) 0.5163(8) 0.079 Uani 0.40 1 d PU . . C310 C 0.5912(11) 0.3362(13) 0.7514(9) 0.081 Uani 0.40 1 d PU . . C311 C 0.5749(8) 0.2295(10) 0.7414(8) 0.060 Uani 0.40 1 d PU . . C312 C 0.7110(9) 0.3005(9) 0.5122(5) 0.064 Uani 0.40 1 d PU . . C313 C 0.6799(12) 0.3835(12) 0.7672(9) 0.080 Uani 0.40 1 d PU . . C314 C 0.5297(12) 0.2346(16) 0.6758(12) 0.090 Uani 0.40 1 d PU . . C315 C 0.8998(9) 0.2084(12) 0.7025(9) 0.072 Uani 0.40 1 d PU . . C316 C 0.5474(10) 0.2257(13) 0.5932(11) 0.078 Uani 0.40 1 d PU . . C317 C 0.6935(16) 0.4259(13) 0.5782(12) 0.100 Uani 0.40 1 d PU . . C318 C 0.8068(16) 0.1966(13) 0.7682(9) 0.079 Uani 0.40 1 d PU . . C319 C 0.9171(7) 0.2943(12) 0.6191(7) 0.066 Uani 0.40 1 d PU . . C320 C 0.8893(14) 0.3540(15) 0.6030(13) 0.109 Uani 0.40 1 d PU . . C321 C 0.5806(13) 0.3734(15) 0.5870(10) 0.095 Uani 0.40 1 d PU . . C322 C 0.5539(11) 0.1916(12) 0.7001(10) 0.071 Uani 0.40 1 d PU . . C323 C 0.5943(12) 0.1863(11) 0.7388(9) 0.067 Uani 0.40 1 d PU . . C324 C 0.6940(8) 0.2871(8) 0.7954(4) 0.052 Uani 0.40 1 d PU . . C325 C 0.8141(11) 0.2956(11) 0.5298(6) 0.077 Uani 0.40 1 d PU . . C326 C 0.7206(9) 0.3457(11) 0.5244(7) 0.058 Uani 0.40 1 d PU . . C327 C 0.8459(10) 0.2597(13) 0.7697(7) 0.078 Uani 0.40 1 d PU . . C328 C 0.6817(13) 0.1153(9) 0.5991(9) 0.071 Uani 0.40 1 d PU . . C329 C 0.9026(8) 0.2132(12) 0.6055(8) 0.064 Uani 0.40 1 d PU . . C330 C 0.6271(13) 0.1331(11) 0.5964(10) 0.071 Uani 0.40 1 d PU . . C331 C 0.8618(12) 0.1655(12) 0.7144(10) 0.083 Uani 0.40 1 d PU . . C332 C 0.5361(8) 0.3310(11) 0.6887(8) 0.060 Uani 0.40 1 d PU . . C333 C 0.8056(12) 0.2345(11) 0.7820(6) 0.064 Uani 0.40 1 d PU . . C334 C 0.8021(12) 0.3420(15) 0.7709(8) 0.090 Uani 0.40 1 d PU . . C335 C 0.5374(8) 0.2192(13) 0.6299(11) 0.064 Uani 0.40 1 d PU . . C336 C 0.5546(10) 0.1789(12) 0.6193(9) 0.074 Uani 0.40 1 d PU . . C337 C 0.5459(9) 0.3600(13) 0.6486(8) 0.078 Uani 0.40 1 d PU . . C338 C 0.5477(10) 0.2634(17) 0.5771(8) 0.098 Uani 0.40 1 d PU . . C339 C 0.9137(8) 0.2173(11) 0.6678(12) 0.072 Uani 0.40 1 d PU . . C340 C 0.8557(14) 0.3093(16) 0.7568(10) 0.101 Uani 0.40 1 d PU . . C341 C 0.5869(10) 0.4074(10) 0.6371(10) 0.079 Uani 0.40 1 d PU . . C342 C 0.6551(11) 0.3215(12) 0.5258(7) 0.076 Uani 0.40 1 d PU . . C343 C 0.8825(10) 0.2469(11) 0.5667(10) 0.087 Uani 0.40 1 d PU . . C344 C 0.8417(13) 0.1612(12) 0.5842(11) 0.080 Uani 0.40 1 d PU . . C345 C 0.7610(14) 0.2116(10) 0.7836(5) 0.062 Uani 0.40 1 d PU . . C346 C 0.7127(13) 0.3870(13) 0.5429(9) 0.086 Uani 0.40 1 d PU . . C347 C 0.6717(15) 0.1984(12) 0.7776(8) 0.077 Uani 0.40 1 d PU . . C348 C 0.8836(12) 0.1711(13) 0.6755(12) 0.088 Uani 0.40 1 d PU . . C349 C 0.7273(13) 0.2265(11) 0.5167(6) 0.077 Uani 0.40 1 d PU . . C350 C 0.5274(8) 0.3019(12) 0.6701(10) 0.074 Uani 0.40 1 d PU . . C351 C 0.7948(15) 0.3890(14) 0.7534(12) 0.101 Uani 0.40 1 d PU . . C352 C 0.6930(16) 0.1575(14) 0.7630(9) 0.084 Uani 0.40 1 d PU . . C353 C 0.6144(12) 0.1214(10) 0.6781(8) 0.062 Uani 0.40 1 d PU . . C354 C 0.8399(12) 0.4171(11) 0.6299(9) 0.080 Uani 0.40 1 d PU . . C355 C 0.5841(12) 0.1546(10) 0.6093(9) 0.065 Uani 0.40 1 d PU . . C356 C 0.7688(13) 0.3867(10) 0.5475(7) 0.062 Uani 0.40 1 d PU . . C357 C 0.6633(14) 0.4513(9) 0.6510(11) 0.083 Uani 0.40 1 d PU . . C358 C 0.9008(9) 0.2932(13) 0.7195(7) 0.069 Uani 0.40 1 d PU . . C359 C 0.6617(13) 0.2541(12) 0.7894(6) 0.076 Uani 0.40 1 d PU . . C360 C 0.6234(14) 0.2022(13) 0.7608(8) 0.076 Uani 0.40 1 d PU . . C361 C 0.5341(8) 0.2886(12) 0.7004(8) 0.074 Uani 0.40 1 d PU . . C362 C 0.8119(13) 0.4084(11) 0.7235(10) 0.087 Uani 0.40 1 d PU . . C363 C 0.5859(10) 0.2071(12) 0.5645(8) 0.073 Uani 0.40 1 d PU . . C364 C 0.5652(13) 0.3502(15) 0.7236(12) 0.107 Uani 0.40 1 d PU . . C365 C 0.6633(19) 0.1076(10) 0.6776(10) 0.094 Uani 0.40 1 d PU . . C366 C 0.6264(14) 0.3000(16) 0.7773(9) 0.102 Uani 0.40 1 d PU . . C367 C 0.8892(10) 0.2520(15) 0.7339(10) 0.094 Uani 0.40 1 d PU . . C368 C 0.6400(12) 0.269(2) 0.5257(6) 0.100 Uani 0.40 1 d PU . . C369 C 0.6014(12) 0.3135(12) 0.5442(9) 0.087 Uani 0.40 1 d PU . . C370 C 0.9115(9) 0.3335(13) 0.6294(11) 0.072 Uani 0.40 1 d PU . . C371 C 0.6376(12) 0.4295(10) 0.6990(9) 0.076 Uani 0.40 1 d PU . . C372 C 0.8493(9) 0.2845(12) 0.5418(7) 0.059 Uani 0.40 1 d PU . . C373 C 0.5846(12) 0.3996(13) 0.6883(10) 0.091 Uani 0.40 1 d PU . . C374 C 0.8000(19) 0.1783(15) 0.5493(11) 0.101 Uani 0.40 1 d PU . . C375 C 0.5435(13) 0.1929(19) 0.6609(15) 0.098 Uani 0.40 1 d PU . . C376 C 0.8884(12) 0.3504(14) 0.7144(10) 0.092 Uani 0.40 1 d PU . . C377 C 0.8096(11) 0.2908(11) 0.7802(6) 0.076 Uani 0.40 1 d PU . . C378 C 0.7548(13) 0.2902(11) 0.5150(7) 0.064 Uani 0.40 1 d PU . . C379 C 0.6304(14) 0.1146(10) 0.6357(13) 0.094 Uani 0.40 1 d PU . . C380 C 0.9145(7) 0.2536(10) 0.6030(8) 0.059 Uani 0.40 1 d PU . . C381 C 0.6264(15) 0.3995(13) 0.5782(10) 0.093 Uani 0.40 1 d PU . . C382 C 0.7631(15) 0.3429(17) 0.5270(9) 0.097 Uani 0.40 1 d PU . . C383 C 0.6581(11) 0.1447(9) 0.5654(8) 0.065 Uani 0.40 1 d PU . . C384 C 0.7266(11) 0.0992(8) 0.6190(9) 0.062 Uani 0.40 1 d PU . . C385 C 0.8258(10) 0.1599(10) 0.7374(8) 0.067 Uani 0.40 1 d PU . . C386 C 0.8161(11) 0.1171(8) 0.6427(9) 0.057 Uani 0.40 1 d PU . . C387 C 0.7376(15) 0.3852(14) 0.7688(9) 0.099 Uani 0.40 1 d PU . . C388 C 0.7110(11) 0.2328(11) 0.7919(5) 0.056 Uani 0.40 1 d PU . . C389 C 0.8421(12) 0.1300(11) 0.6713(11) 0.074 Uani 0.40 1 d PU . . C390 C 0.7070(15) 0.1106(10) 0.7067(11) 0.078 Uani 0.40 1 d PU . . C391 C 0.9181(8) 0.2377(13) 0.6333(10) 0.068 Uani 0.40 1 d PU . . C392 C 0.8762(12) 0.1653(13) 0.6146(12) 0.082 Uani 0.40 1 d PU . . C393 C 0.6902(17) 0.4496(12) 0.6956(11) 0.097 Uani 0.40 1 d PU . . C394 C 0.7714(12) 0.1102(9) 0.5969(9) 0.080 Uani 0.40 1 d PU . . C395 C 0.9029(9) 0.3583(12) 0.6652(11) 0.087 Uani 0.40 1 d PU . . C396 C 0.8086(14) 0.4074(11) 0.5824(11) 0.095 Uani 0.40 1 d PU . . C397 C 0.7151(13) 0.4537(9) 0.6739(9) 0.071 Uani 0.40 1 d PU . . C398 C 0.7976(12) 0.4393(9) 0.6191(9) 0.075 Uani 0.40 1 d PU . . C399 C 0.6954(14) 0.4481(10) 0.6240(12) 0.084 Uani 0.40 1 d PU . . C400 C 0.7176(11) 0.1198(10) 0.5763(8) 0.077 Uani 0.40 1 d PU . . C401 C 0.8551(14) 0.2096(13) 0.7521(10) 0.094 Uani 0.40 1 d PU . . C402 C 0.7081(16) 0.2028(15) 0.5237(9) 0.087 Uani 0.40 1 d PU . . C403 C 0.6230(11) 0.3863(12) 0.7414(9) 0.091 Uani 0.40 1 d PU . . C404 C 0.8597(11) 0.3999(11) 0.6935(10) 0.086 Uani 0.40 1 d PU . . C405 C 0.8218(13) 0.1273(11) 0.7040(10) 0.080 Uani 0.40 1 d PU . . C406 C 0.7444(11) 0.2990(9) 0.7936(5) 0.075 Uani 0.40 1 d PU . . C407 C 0.5806(15) 0.1479(15) 0.6696(12) 0.093 Uani 0.40 1 d PU . . C408 C 0.7486(12) 0.1758(10) 0.5348(6) 0.065 Uani 0.40 1 d PU . . C409 C 0.7466(12) 0.4067(11) 0.5589(9) 0.076 Uani 0.40 1 d PU . . C410 C 0.5841(16) 0.1609(17) 0.7098(13) 0.098 Uani 0.40 1 d PU . . C411 C 0.6041(8) 0.2573(9) 0.7686(5) 0.053 Uani 0.40 1 d PU . . C412 C 0.5420(8) 0.2377(13) 0.7061(9) 0.065 Uani 0.40 1 d PU . . C413 C 0.7497(14) 0.4430(10) 0.7026(11) 0.085 Uani 0.40 1 d PU . . C414 C 0.7968(13) 0.4433(9) 0.6726(11) 0.092 Uani 0.40 1 d PU . . C415 C 0.6445(15) 0.4271(13) 0.6025(12) 0.100 Uani 0.40 1 d PU . . C416 C 0.6995(15) 0.4085(11) 0.7508(9) 0.089 Uani 0.40 1 d PU . . C417 C 0.779(2) 0.155(2) 0.7520(17) 0.146 Uani 0.40 1 d PU . . C418 C 0.8668(19) 0.2115(19) 0.5660(14) 0.116 Uani 0.40 1 d PU . . C419 C 0.7127(11) 0.0953(8) 0.6528(10) 0.069 Uani 0.40 1 d PU . . C420 C 0.8494(15) 0.1376(14) 0.6391(12) 0.086 Uani 0.40 1 d PU . . C421 C 0.7443(12) 0.4258(11) 0.7320(9) 0.076 Uani 0.40 1 d PU . . C422 C 0.6238(17) 0.1426(11) 0.7239(12) 0.085 Uani 0.40 1 d PU . . C423 C 0.8331(13) 0.1283(12) 0.6129(10) 0.078 Uani 0.40 1 d PU . . C424 C 0.7656(13) 0.1001(9) 0.6394(10) 0.070 Uani 0.40 1 d PU . . C425 C 0.8410(14) 0.2453(17) 0.5437(10) 0.097 Uani 0.40 1 d PU . . C426 C 0.5481(10) 0.2966(14) 0.5943(8) 0.081 Uani 0.40 1 d PU . . C427 C 0.6668(14) 0.1876(14) 0.5344(8) 0.082 Uani 0.40 1 d PU . . C428 C 0.7100(11) 0.3349(10) 0.7871(6) 0.068 Uani 0.40 1 d PU . . C429 C 0.7258(13) 0.4386(10) 0.5957(11) 0.079 Uani 0.40 1 d PU . . C430 C 0.6104(12) 0.1658(11) 0.5735(9) 0.068 Uani 0.40 1 d PU . . C431 C 0.8176(19) 0.3752(16) 0.5509(11) 0.110 Uani 0.40 1 d PU . . C432 C 0.9127(8) 0.2527(11) 0.6986(9) 0.070 Uani 0.40 1 d PU . . C433 C 0.8942(10) 0.1861(12) 0.6424(9) 0.072 Uani 0.40 1 d PU . . C434 C 0.5995(9) 0.2601(11) 0.5408(7) 0.075 Uani 0.40 1 d PU . . C435 C 0.5945(14) 0.1325(15) 0.6460(14) 0.097 Uani 0.40 1 d PU . . C436 C 0.6454(12) 0.1644(12) 0.7504(7) 0.062 Uani 0.40 1 d PU . . C437 C 0.9232(8) 0.2938(13) 0.6574(13) 0.108 Uani 0.40 1 d PU . . C438 C 0.7495(11) 0.4533(10) 0.6382(11) 0.083 Uani 0.40 1 d PU . . C439 C 0.8611(13) 0.3254(14) 0.5620(10) 0.095 Uani 0.40 1 d PU . . C440 C 0.8663(10) 0.4074(10) 0.6566(10) 0.079 Uani 0.40 1 d PU . . C441 C 0.7223(12) 0.1918(10) 0.7819(6) 0.055 Uani 0.40 1 d PU . . C442 C 0.5340(13) 0.321(2) 0.6178(14) 0.108 Uani 0.40 1 d PU . . C443 C 0.6718(13) 0.1325(10) 0.7319(9) 0.069 Uani 0.40 1 d PU . . C444 C 0.625(2) 0.180(2) 0.5497(13) 0.115 Uani 0.40 1 d PU . . C445 C 0.7855(13) 0.1208(9) 0.7180(10) 0.074 Uani 0.40 1 d PU . . C446 C 0.8617(18) 0.3540(15) 0.5719(14) 0.108 Uani 0.40 1 d PU . . C447 C 0.733(2) 0.1197(14) 0.7289(14) 0.113 Uani 0.40 1 d PU . . C448 C 0.5270(11) 0.270(5) 0.627(3) 0.223 Uani 0.40 1 d PU . . C449 C 0.8381(15) 0.1854(17) 0.5607(11) 0.090 Uani 0.40 1 d PU . . C450 C 0.9068(9) 0.3254(12) 0.6957(11) 0.074 Uani 0.40 1 d PU . . N501 N 0.6661(8) 0.1422(7) 0.3115(6) 0.181(6) Uani 0.50 1 d PDU A 1 C501 C 0.7136(8) 0.0803(10) 0.3269(8) 0.172(7) Uani 0.50 1 d PDU A 1 H50A H 0.7254 0.0547 0.2944 0.206 Uiso 0.50 1 calc PR A 1 H50B H 0.7616 0.0965 0.3419 0.206 Uiso 0.50 1 calc PR A 1 C502 C 0.5923(10) 0.1145(10) 0.2885(6) 0.181(8) Uani 0.50 1 d PDU A 1 H50C H 0.5574 0.1522 0.2813 0.217 Uiso 0.50 1 calc PR A 1 H50D H 0.6023 0.0909 0.2547 0.217 Uiso 0.50 1 calc PR A 1 C503 C 0.6344(13) 0.1738(7) 0.3626(8) 0.192(7) Uani 0.50 1 d PDU A 1 H50E H 0.6705 0.2079 0.3756 0.231 Uiso 0.50 1 calc PR A 1 H50F H 0.5874 0.1977 0.3537 0.231 Uiso 0.50 1 calc PR A 1 C504 C 0.6793(8) 0.0344(8) 0.3649(9) 0.173(7) Uani 0.50 1 d PDU A 1 H50G H 0.7098 0.0323 0.3976 0.207 Uiso 0.50 1 calc PR A 1 H50H H 0.6761 -0.0115 0.3497 0.207 Uiso 0.50 1 calc PR A 1 C505 C 0.5585(9) 0.0679(11) 0.3262(7) 0.159(7) Uani 0.50 1 d PDU A 1 H50I H 0.5542 0.0230 0.3093 0.190 Uiso 0.50 1 calc PR A 1 H50J H 0.5072 0.0837 0.3344 0.190 Uiso 0.50 1 calc PR A 1 C506 C 0.6190(13) 0.1264(10) 0.4054(6) 0.166(7) Uani 0.50 1 d PDU A 1 H50K H 0.5758 0.1416 0.4268 0.199 Uiso 0.50 1 calc PR A 1 H50L H 0.6632 0.1215 0.4288 0.199 Uiso 0.50 1 calc PR A 1 N502 N 0.6016(5) 0.0607(6) 0.3775(5) 0.138(4) Uani 0.50 1 d PDU A 1 C507 C 0.5633(10) 0.0304(11) 0.4154(7) 0.190(7) Uani 0.50 1 d PDU A 1 H50M H 0.5937 0.0287 0.4477 0.284 Uiso 0.50 1 calc PR A 1 H50N H 0.5507 -0.0155 0.4043 0.284 Uiso 0.50 1 calc PR A 1 H50O H 0.5173 0.0557 0.4224 0.284 Uiso 0.50 1 calc PR A 1 N601 N 0.6573(7) 0.0137(5) 0.3940(5) 0.134(4) Uani 0.50 1 d PDU B 2 C601 C 0.5810(9) 0.0055(7) 0.3661(8) 0.189(7) Uani 0.50 1 d PDU B 2 H60A H 0.5837 -0.0343 0.3425 0.227 Uiso 0.50 1 calc PR B 2 H60B H 0.5426 -0.0041 0.3933 0.227 Uiso 0.50 1 calc PR B 2 C602 C 0.7150(7) 0.0283(8) 0.3501(7) 0.147(5) Uani 0.50 1 d PDU B 2 H60C H 0.7643 0.0386 0.3661 0.177 Uiso 0.50 1 calc PR B 2 H60D H 0.7208 -0.0120 0.3272 0.177 Uiso 0.50 1 calc PR B 2 C603 C 0.6586(10) 0.0832(7) 0.4214(5) 0.132(5) Uani 0.50 1 d PDU B 2 H60E H 0.6391 0.0778 0.4579 0.158 Uiso 0.50 1 calc PR B 2 H60F H 0.7113 0.0982 0.4243 0.158 Uiso 0.50 1 calc PR B 2 C604 C 0.5562(7) 0.0632(8) 0.3350(7) 0.165(7) Uani 0.50 1 d PDU B 2 H60G H 0.5089 0.0814 0.3496 0.197 Uiso 0.50 1 calc PR B 2 H60H H 0.5472 0.0495 0.2978 0.197 Uiso 0.50 1 calc PR B 2 C605 C 0.6898(8) 0.0854(9) 0.3184(7) 0.148(7) Uani 0.50 1 d PDU B 2 H60I H 0.6834 0.0703 0.2813 0.177 Uiso 0.50 1 calc PR B 2 H60J H 0.7292 0.1205 0.3188 0.177 Uiso 0.50 1 calc PR B 2 C606 C 0.6158(10) 0.1361(7) 0.3952(5) 0.113(5) Uani 0.50 1 d PDU B 2 H60K H 0.6394 0.1807 0.4006 0.136 Uiso 0.50 1 calc PR B 2 H60L H 0.5638 0.1376 0.4088 0.136 Uiso 0.50 1 calc PR B 2 N602 N 0.6170(5) 0.1164(5) 0.3372(4) 0.109(3) Uani 0.50 1 d PDU B 2 C607 C 0.6029(11) 0.1761(9) 0.3161(8) 0.203(8) Uani 0.50 1 d PDU B 2 H60M H 0.5562 0.1940 0.3308 0.305 Uiso 0.50 1 calc PR B 2 H60N H 0.5978 0.1713 0.2776 0.305 Uiso 0.50 1 calc PR B 2 H60O H 0.6441 0.2070 0.3241 0.305 Uiso 0.50 1 calc PR B 2 N701 N 0.6509(5) 0.3826(5) 0.3336(4) 0.206(4) Uani 1 1 d DU . . C701 C 0.6336(9) 0.3888(6) 0.3932(5) 0.207(5) Uani 1 1 d DU . . H70A H 0.5928 0.3569 0.4020 0.249 Uiso 1 1 calc R . . H70B H 0.6785 0.3747 0.4133 0.249 Uiso 1 1 calc R . . C702 C 0.5791(7) 0.4039(7) 0.3041(5) 0.226(6) Uani 1 1 d DU . . H70C H 0.5890 0.4059 0.2656 0.272 Uiso 1 1 calc R . . H70D H 0.5391 0.3703 0.3104 0.272 Uiso 1 1 calc R . . C703 C 0.7012(7) 0.4423(7) 0.3174(6) 0.224(6) Uani 1 1 d DU . . H70E H 0.7541 0.4288 0.3222 0.268 Uiso 1 1 calc R . . H70F H 0.6935 0.4512 0.2792 0.268 Uiso 1 1 calc R . . C704 C 0.6117(10) 0.4558(7) 0.4113(4) 0.246(6) Uani 1 1 d DU . . H70G H 0.6490 0.4734 0.4367 0.295 Uiso 1 1 calc R . . H70H H 0.5624 0.4538 0.4291 0.295 Uiso 1 1 calc R . . C705 C 0.5551(8) 0.4699(7) 0.3231(7) 0.276(8) Uani 1 1 d DU . . H70I H 0.5049 0.4654 0.3392 0.332 Uiso 1 1 calc R . . H70J H 0.5505 0.5007 0.2924 0.332 Uiso 1 1 calc R . . C706 C 0.6887(6) 0.5049(6) 0.3463(6) 0.202(5) Uani 1 1 d DU . . H70K H 0.6977 0.5445 0.3233 0.242 Uiso 1 1 calc R . . H70L H 0.7222 0.5078 0.3775 0.242 Uiso 1 1 calc R . . N702 N 0.6075(6) 0.5014(5) 0.3632(4) 0.205(4) Uani 1 1 d DU . . C707 C 0.5951(10) 0.5664(7) 0.3711(7) 0.289(7) Uani 1 1 d DU . . H70M H 0.6322 0.5842 0.3959 0.433 Uiso 1 1 calc R . . H70N H 0.5448 0.5726 0.3857 0.433 Uiso 1 1 calc R . . H70O H 0.5990 0.5905 0.3374 0.433 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 S1 0.0851(11) 0.0759(14) 0.0744(12) -0.0059(10) 0.0183(9) -0.0007(9) S2 0.0982(12) 0.0984(17) 0.0630(12) -0.0028(11) -0.0029(9) 0.0039(11) S3 0.0893(11) 0.0767(14) 0.0707(12) 0.0008(11) 0.0176(9) -0.0014(9) S4 0.1064(13) 0.0942(16) 0.0579(11) 0.0106(11) -0.0080(9) 0.0018(12) S5 0.1273(17) 0.0681(15) 0.1058(19) 0.0209(13) 0.0378(13) -0.0041(12) S6 0.164(2) 0.0907(19) 0.105(2) -0.0321(16) 0.0401(17) -0.0002(16) S7 0.1157(15) 0.0816(16) 0.0849(16) -0.0028(12) 0.0167(11) 0.0090(12) S8 0.152(2) 0.0919(19) 0.0942(18) 0.0248(15) 0.0317(15) 0.0067(15) C1 0.063(3) 0.098(7) 0.068(5) 0.002(4) -0.011(3) 0.011(4) C2 0.061(3) 0.067(5) 0.057(4) 0.011(3) 0.012(3) 0.009(3) C3 0.079(4) 0.060(4) 0.063(4) -0.003(4) 0.023(3) -0.011(3) C4 0.105(5) 0.046(4) 0.121(7) -0.005(5) -0.011(5) -0.020(4) C5 0.070(4) 0.051(4) 0.097(6) 0.001(4) -0.008(3) 0.012(3) C6 0.070(4) 0.091(5) 0.044(4) 0.011(4) 0.008(3) 0.005(3) C7 0.079(5) 0.101(7) 0.109(7) -0.002(6) 0.034(4) -0.009(4) C8 0.080(4) 0.076(5) 0.089(5) -0.016(4) 0.025(4) -0.001(3) C9 0.098(5) 0.061(5) 0.111(7) 0.003(5) -0.029(4) 0.000(4) C10 0.145(7) 0.061(6) 0.211(12) 0.027(6) -0.092(8) -0.022(5) C101 0.105 0.071 0.093 0.026 -0.024 0.026 C102 0.114 0.112 0.104 0.014 0.032 -0.007 C103 0.099 0.125 0.098 0.004 -0.052 0.036 C104 0.074 0.068 0.069 -0.016 0.008 0.017 C105 0.077 0.065 0.032 -0.004 -0.017 -0.006 C106 0.089 0.090 0.076 0.018 0.012 -0.019 C107 0.051 0.083 0.067 0.000 0.007 0.018 C108 0.058 0.070 0.060 -0.005 0.010 0.017 C109 0.095 0.106 0.101 -0.024 -0.046 -0.026 C110 0.071 0.087 0.062 0.003 0.016 -0.002 C111 0.071 0.037 0.098 -0.031 0.010 -0.004 C112 0.068 0.056 0.075 -0.031 -0.022 -0.005 C113 0.103 0.069 0.085 -0.002 0.007 0.015 C114 0.085 0.103 0.049 -0.006 0.014 0.019 C115 0.081 0.077 0.087 -0.003 -0.011 -0.012 C116 0.067 0.079 0.098 -0.022 -0.013 -0.044 C117 0.083 0.103 0.073 -0.002 0.040 -0.007 C118 0.078 0.069 0.065 0.005 0.016 -0.012 C119 0.115 0.123 0.079 -0.027 -0.028 -0.005 C120 0.126 0.108 0.068 -0.010 -0.008 0.009 C121 0.071 0.062 0.055 0.001 0.004 -0.008 C122 0.064 0.099 0.101 0.000 0.017 0.002 C123 0.065 0.087 0.084 0.003 0.018 0.001 C124 0.100 0.096 0.088 -0.014 0.037 0.017 C125 0.093 0.060 0.121 0.042 0.018 -0.028 C126 0.090 0.066 0.056 -0.012 -0.001 -0.011 C127 0.089 0.105 0.082 -0.011 0.000 0.010 C128 0.084 0.075 0.092 -0.006 -0.009 -0.017 C129 0.065 0.078 0.087 0.011 0.016 -0.018 C130 0.093 0.064 0.077 -0.026 -0.004 -0.015 C131 0.062 0.076 0.066 0.025 0.022 -0.009 C132 0.080 0.085 0.082 0.018 0.054 -0.017 C133 0.072 0.104 0.100 0.006 0.044 -0.029 C134 0.082 0.052 0.100 0.015 0.011 0.026 C135 0.103 0.104 0.101 0.006 -0.014 -0.009 C136 0.043 0.060 0.082 -0.004 -0.007 0.005 C137 0.111 0.079 0.097 0.040 0.003 0.020 C138 0.069 0.076 0.081 0.000 0.017 0.039 C139 0.098 0.076 0.067 0.033 0.028 -0.032 C140 0.063 0.085 0.105 0.005 -0.030 0.017 C141 0.082 0.087 0.074 0.019 0.002 -0.024 C142 0.063 0.054 0.074 -0.001 -0.022 0.030 C143 0.099 0.071 0.085 -0.013 -0.017 -0.006 C144 0.055 0.079 0.078 -0.023 0.021 -0.002 C145 0.071 0.055 0.084 -0.024 -0.014 0.020 C146 0.086 0.058 0.060 0.014 -0.011 -0.023 C147 0.113 0.099 0.098 -0.027 -0.019 -0.004 C148 0.111 0.103 0.065 -0.017 0.019 -0.014 C149 0.080 0.059 0.107 -0.001 0.020 -0.039 C150 0.085 0.120 0.128 -0.004 0.024 -0.039 C151 0.095 0.070 0.077 -0.010 0.004 0.020 C152 0.101 0.108 0.049 0.022 -0.002 0.011 C153 0.096 0.064 0.095 -0.020 0.013 0.025 C154 0.090 0.102 0.056 -0.010 -0.034 -0.009 C155 0.077 0.085 0.051 0.006 -0.015 0.030 C156 0.110 0.096 0.112 0.017 -0.032 0.040 C157 0.083 0.099 0.090 0.027 0.002 -0.057 C158 0.080 0.068 0.078 0.004 -0.007 0.001 C159 0.061 0.074 0.108 0.008 0.005 -0.012 C160 0.074 0.090 0.085 0.019 -0.040 0.014 C161 0.071 0.083 0.066 0.006 -0.032 0.001 C162 0.073 0.111 0.088 0.009 -0.030 0.010 C163 0.077 0.080 0.074 -0.003 -0.015 0.001 C164 0.101 0.132 0.130 0.015 -0.031 -0.004 C165 0.071 0.096 0.076 0.001 0.009 -0.043 C166 0.113 0.114 0.100 -0.049 0.035 0.023 C167 0.073 0.078 0.082 -0.013 0.009 0.005 C168 0.051 0.058 0.077 -0.003 -0.022 -0.001 C169 0.050 0.101 0.108 -0.001 -0.014 -0.006 C170 0.079 0.057 0.062 -0.007 0.010 -0.022 C171 0.041 0.065 0.064 0.005 0.007 0.014 C172 0.056 0.084 0.104 -0.007 -0.007 0.019 C173 0.082 0.066 0.072 0.003 -0.019 0.016 C174 0.081 0.115 0.047 0.008 0.022 -0.036 C175 0.065 0.056 0.093 0.024 0.005 0.004 C176 0.079 0.118 0.080 0.031 0.044 0.024 C177 0.067 0.093 0.071 -0.011 0.046 -0.004 C178 0.056 0.069 0.079 0.011 0.014 0.004 C179 0.057 0.084 0.069 -0.020 0.000 0.010 C180 0.053 0.054 0.076 0.017 0.004 0.005 C181 0.076 0.070 0.094 -0.001 0.011 0.005 C182 0.081 0.097 0.101 0.011 -0.035 -0.037 C183 0.072 0.066 0.086 -0.022 0.010 -0.022 C184 0.082 0.053 0.055 0.007 0.009 0.023 C185 0.119 0.102 0.060 0.013 -0.009 0.004 C186 0.095 0.063 0.094 -0.011 -0.014 0.013 C187 0.110 0.098 0.082 0.035 0.035 -0.011 C188 0.084 0.054 0.051 0.013 -0.026 -0.025 C189 0.102 0.083 0.112 -0.026 0.034 0.036 C190 0.100 0.069 0.063 0.009 0.007 0.008 C191 0.050 0.084 0.094 -0.032 -0.026 -0.033 C192 0.089 0.076 0.083 0.068 -0.005 0.007 C193 0.081 0.101 0.105 -0.021 0.005 0.050 C194 0.104 0.032 0.080 -0.011 -0.029 0.021 C195 0.063 0.090 0.051 0.009 -0.024 0.026 C196 0.090 0.072 0.094 -0.027 -0.019 -0.009 C197 0.102 0.108 0.088 0.005 -0.026 -0.033 C198 0.111 0.067 0.077 -0.037 -0.002 0.004 C199 0.068 0.072 0.086 -0.015 0.000 0.008 C200 0.059 0.065 0.095 -0.013 -0.021 0.017 C201 0.102 0.101 0.112 0.001 -0.028 0.046 C202 0.065 0.095 0.089 -0.010 0.018 0.019 C203 0.103 0.114 0.060 0.035 0.020 -0.015 C204 0.081 0.057 0.029 -0.017 -0.010 -0.019 C205 0.089 0.098 0.091 -0.007 -0.047 0.035 C206 0.081 0.089 0.105 -0.005 -0.003 0.044 C207 0.118 0.063 0.082 0.048 0.005 -0.014 C208 0.069 0.121 0.110 -0.010 0.004 0.013 C209 0.087 0.053 0.073 0.003 -0.011 0.004 C210 0.048 0.054 0.063 -0.006 -0.006 0.005 C211 0.057 0.097 0.053 -0.031 0.006 0.002 C212 0.079 0.079 0.077 -0.003 0.024 -0.043 C213 0.073 0.058 0.085 -0.017 -0.021 0.002 C214 0.059 0.086 0.072 0.026 0.004 -0.011 C215 0.085 0.051 0.101 -0.032 0.001 0.006 C216 0.102 0.091 0.101 -0.006 -0.013 0.013 C217 0.075 0.058 0.098 0.009 0.007 0.032 C218 0.080 0.067 0.066 0.037 0.008 -0.004 C219 0.134 0.094 0.094 0.059 -0.021 0.027 C220 0.071 0.033 0.073 -0.010 0.005 0.000 C221 0.074 0.083 0.078 -0.010 -0.018 -0.027 C222 0.090 0.077 0.117 0.026 0.008 0.025 C223 0.064 0.077 0.087 -0.019 0.023 0.008 C224 0.088 0.092 0.071 -0.003 -0.026 -0.023 C225 0.101 0.105 0.082 0.015 0.030 -0.015 C226 0.106 0.065 0.082 0.008 -0.015 -0.002 C227 0.098 0.113 0.096 0.031 -0.001 -0.007 C228 0.125 0.082 0.091 0.022 0.017 -0.023 C229 0.109 0.064 0.093 -0.047 0.011 0.012 C230 0.035 0.069 0.064 -0.035 -0.019 0.012 C231 0.099 0.104 0.074 0.026 -0.006 -0.008 C232 0.087 0.069 0.103 0.017 0.004 -0.050 C233 0.083 0.076 0.081 0.016 -0.002 0.029 C234 0.099 0.073 0.094 -0.046 0.023 0.011 C235 0.089 0.118 0.081 -0.009 -0.022 0.019 C236 0.071 0.083 0.045 -0.039 -0.021 -0.019 C237 0.061 0.097 0.089 0.005 0.020 0.016 C238 0.073 0.085 0.072 -0.009 0.011 0.007 C239 0.116 0.061 0.116 -0.021 -0.008 -0.039 C240 0.125 0.040 0.081 -0.010 0.017 0.023 C241 0.099 0.086 0.079 0.008 -0.033 0.029 C242 0.071 0.105 0.091 0.002 0.040 0.017 C243 0.113 0.087 0.127 -0.031 -0.024 -0.035 C244 0.093 0.073 0.074 -0.001 -0.018 0.004 C245 0.106 0.128 0.051 -0.002 -0.010 -0.009 C246 0.172 0.141 0.146 0.045 0.025 -0.012 C247 0.129 0.104 0.051 -0.018 0.009 0.008 C248 0.120 0.086 0.112 0.032 0.004 -0.016 C249 0.099 0.119 0.065 -0.011 -0.034 0.009 C250 0.083 0.111 0.107 -0.009 -0.022 -0.025 C301 0.083 0.056 0.065 -0.005 -0.025 0.009 C302 0.080 0.096 0.091 -0.005 0.042 0.015 C303 0.108 0.059 0.092 0.005 -0.002 0.031 C304 0.090 0.077 0.063 0.014 -0.039 0.018 C305 0.079 0.089 0.078 -0.015 -0.035 -0.032 C306 0.082 0.079 0.090 0.001 0.016 0.022 C307 0.053 0.051 0.082 0.026 -0.005 0.018 C308 0.113 0.099 0.105 -0.036 0.026 0.015 C309 0.098 0.098 0.040 -0.013 0.010 0.004 C310 0.076 0.093 0.073 -0.012 0.030 0.024 C311 0.049 0.067 0.066 0.015 0.041 0.001 C312 0.071 0.092 0.027 0.012 -0.021 -0.002 C313 0.088 0.080 0.074 -0.026 0.007 -0.017 C314 0.081 0.098 0.091 0.013 0.004 -0.014 C315 0.064 0.076 0.078 0.025 -0.035 0.000 C316 0.056 0.102 0.076 0.009 -0.019 -0.005 C317 0.110 0.091 0.098 0.033 -0.022 -0.003 C318 0.095 0.072 0.071 0.002 -0.029 0.008 C319 0.053 0.073 0.070 -0.036 0.020 -0.011 C320 0.091 0.133 0.103 0.006 0.001 -0.023 C321 0.079 0.113 0.094 0.032 -0.016 0.002 C322 0.063 0.073 0.078 0.027 0.033 -0.008 C323 0.075 0.059 0.067 -0.006 0.021 -0.025 C324 0.073 0.054 0.031 -0.004 0.012 -0.034 C325 0.074 0.098 0.059 0.015 0.009 -0.010 C326 0.057 0.068 0.050 0.019 0.015 0.009 C327 0.064 0.102 0.068 -0.015 -0.029 -0.001 C328 0.084 0.048 0.081 -0.020 0.008 -0.025 C329 0.052 0.070 0.070 -0.008 0.032 0.011 C330 0.072 0.060 0.080 0.007 -0.015 -0.024 C331 0.082 0.078 0.088 0.017 -0.001 0.019 C332 0.059 0.055 0.068 -0.022 0.002 0.022 C333 0.086 0.063 0.044 0.001 -0.031 -0.028 C334 0.107 0.094 0.069 -0.026 -0.033 -0.019 C335 0.047 0.060 0.086 -0.016 -0.010 -0.007 C336 0.076 0.060 0.086 -0.019 0.004 0.005 C337 0.060 0.089 0.086 0.003 0.006 0.044 C338 0.112 0.092 0.089 -0.014 -0.008 -0.024 C339 0.053 0.074 0.087 -0.008 0.001 0.010 C340 0.103 0.112 0.086 -0.013 -0.038 -0.016 C341 0.064 0.070 0.101 -0.004 -0.017 0.039 C342 0.088 0.077 0.064 0.026 -0.035 0.028 C343 0.051 0.105 0.104 0.003 0.045 -0.003 C344 0.094 0.064 0.082 0.003 0.038 0.035 C345 0.062 0.079 0.045 0.017 -0.003 -0.015 C346 0.101 0.076 0.080 0.019 -0.007 -0.002 C347 0.085 0.073 0.074 0.032 0.015 -0.018 C348 0.090 0.077 0.097 0.013 0.006 0.019 C349 0.101 0.090 0.040 -0.002 0.000 -0.017 C350 0.056 0.093 0.073 -0.033 0.003 0.012 C351 0.100 0.096 0.105 -0.019 -0.012 -0.025 C352 0.099 0.087 0.067 0.028 0.020 -0.006 C353 0.050 0.056 0.079 0.011 -0.013 -0.023 C354 0.080 0.059 0.101 0.025 -0.005 -0.037 C355 0.069 0.058 0.069 -0.007 0.001 -0.012 C356 0.079 0.044 0.063 0.019 0.024 0.013 C357 0.087 0.059 0.104 0.011 0.002 0.041 C358 0.071 0.075 0.061 0.007 -0.035 -0.004 C359 0.094 0.092 0.044 0.006 0.023 -0.008 C360 0.076 0.091 0.060 0.021 0.017 -0.003 C361 0.061 0.081 0.080 0.005 0.016 0.001 C362 0.102 0.076 0.084 -0.025 -0.006 -0.028 C363 0.061 0.091 0.068 -0.005 -0.026 -0.005 C364 0.091 0.120 0.111 -0.022 0.013 0.035 C365 0.116 0.059 0.108 0.025 -0.006 -0.023 C366 0.114 0.125 0.068 0.001 0.048 0.006 C367 0.075 0.112 0.095 0.005 0.000 -0.014 C368 0.113 0.122 0.065 0.007 -0.043 -0.015 C369 0.083 0.090 0.088 0.013 -0.052 0.009 C370 0.054 0.079 0.082 0.005 -0.001 -0.008 C371 0.077 0.054 0.097 -0.019 -0.001 0.035 C372 0.055 0.058 0.065 0.002 0.034 0.018 C373 0.075 0.089 0.110 0.008 0.029 0.052 C374 0.095 0.107 0.101 -0.020 0.021 -0.004 C375 0.081 0.102 0.112 -0.002 -0.005 -0.027 C376 0.086 0.099 0.090 -0.027 -0.022 0.001 C377 0.093 0.083 0.053 -0.015 -0.029 0.006 C378 0.091 0.065 0.035 0.015 -0.006 0.022 C379 0.100 0.064 0.118 -0.005 -0.008 -0.026 C380 0.053 0.061 0.064 0.000 0.008 0.001 C381 0.106 0.082 0.091 0.018 -0.010 0.022 C382 0.116 0.102 0.072 0.035 0.009 -0.010 C383 0.076 0.054 0.064 -0.035 -0.016 -0.009 C384 0.062 0.064 0.061 -0.018 -0.005 -0.001 C385 0.059 0.074 0.067 0.026 0.010 0.002 C386 0.061 0.046 0.064 0.011 0.011 -0.002 C387 0.102 0.106 0.090 -0.035 -0.004 -0.006 C388 0.070 0.065 0.033 0.003 0.005 -0.013 C389 0.075 0.074 0.072 0.018 0.000 0.042 C390 0.097 0.042 0.094 0.030 -0.019 -0.003 C391 0.060 0.083 0.062 -0.014 0.012 0.017 C392 0.067 0.080 0.099 -0.025 0.007 0.018 C393 0.112 0.074 0.105 -0.023 0.027 0.006 C394 0.087 0.064 0.089 -0.021 0.010 0.026 C395 0.062 0.093 0.106 -0.010 -0.044 -0.031 C396 0.122 0.073 0.090 0.026 0.024 -0.026 C397 0.095 0.042 0.074 -0.011 0.008 -0.005 C398 0.087 0.052 0.084 0.010 0.009 -0.004 C399 0.087 0.066 0.099 0.014 0.002 0.000 C400 0.092 0.062 0.076 -0.064 0.018 -0.002 C401 0.090 0.090 0.104 0.008 -0.039 0.012 C402 0.095 0.089 0.078 -0.024 -0.002 -0.026 C403 0.085 0.090 0.098 -0.036 0.035 0.037 C404 0.085 0.074 0.097 -0.021 -0.010 -0.032 C405 0.067 0.088 0.086 0.014 0.024 0.020 C406 0.091 0.106 0.029 -0.005 -0.007 0.012 C407 0.095 0.096 0.087 0.002 0.001 -0.022 C408 0.081 0.071 0.042 -0.031 0.009 0.010 C409 0.076 0.075 0.076 0.033 0.016 0.006 C410 0.087 0.107 0.100 0.009 -0.005 -0.018 C411 0.061 0.067 0.031 0.017 0.008 -0.005 C412 0.034 0.081 0.081 -0.007 0.025 0.001 C413 0.105 0.060 0.091 -0.012 -0.002 -0.024 C414 0.115 0.043 0.116 -0.006 -0.012 -0.033 C415 0.100 0.088 0.113 0.022 -0.036 0.038 C416 0.109 0.075 0.083 -0.024 0.013 0.008 C417 0.152 0.149 0.137 0.043 -0.035 0.016 C418 0.113 0.109 0.128 -0.014 0.014 -0.012 C419 0.070 0.050 0.086 -0.004 -0.018 -0.003 C420 0.088 0.096 0.072 0.007 -0.016 0.013 C421 0.096 0.070 0.063 -0.042 0.008 -0.026 C422 0.087 0.052 0.117 0.019 0.001 -0.032 C423 0.090 0.066 0.079 -0.007 0.025 0.016 C424 0.078 0.046 0.086 0.005 -0.001 -0.001 C425 0.101 0.104 0.086 -0.019 0.029 -0.003 C426 0.068 0.100 0.075 -0.029 -0.043 0.009 C427 0.074 0.100 0.072 -0.029 -0.013 -0.028 C428 0.097 0.070 0.037 -0.027 0.000 -0.001 C429 0.097 0.054 0.086 0.025 -0.003 -0.005 C430 0.078 0.059 0.066 -0.004 0.000 -0.022 C431 0.101 0.123 0.106 0.048 0.031 -0.018 C432 0.055 0.079 0.078 -0.003 -0.025 0.003 C433 0.086 0.079 0.053 -0.013 -0.014 0.011 C434 0.071 0.083 0.073 -0.001 -0.037 0.001 C435 0.083 0.095 0.112 -0.017 0.001 -0.028 C436 0.068 0.067 0.052 0.005 0.023 0.008 C437 0.064 0.121 0.138 -0.021 0.001 -0.011 C438 0.068 0.063 0.116 0.004 0.008 -0.020 C439 0.096 0.083 0.108 -0.007 0.073 -0.006 C440 0.080 0.071 0.087 0.017 -0.022 -0.037 C441 0.055 0.048 0.062 0.026 0.008 -0.008 C442 0.077 0.121 0.127 0.018 -0.003 0.010 C443 0.065 0.058 0.083 0.025 0.017 -0.007 C444 0.119 0.123 0.103 -0.019 -0.012 -0.013 C445 0.068 0.052 0.101 0.036 -0.002 0.018 C446 0.089 0.120 0.116 0.039 0.058 -0.022 C447 0.132 0.080 0.129 0.044 -0.007 0.005 C448 0.053 0.261 0.353 -0.009 -0.061 -0.004 C449 0.074 0.110 0.087 -0.028 0.024 0.021 C450 0.058 0.078 0.087 0.001 -0.023 -0.020 N501 0.166(12) 0.207(14) 0.170(11) 0.058(10) -0.002(9) -0.041(9) C501 0.154(10) 0.194(15) 0.168(16) 0.012(12) 0.012(9) -0.027(10) C502 0.194(12) 0.182(16) 0.167(11) 0.027(10) -0.028(11) -0.034(11) C503 0.214(17) 0.145(10) 0.218(14) -0.005(9) -0.033(13) -0.019(11) C504 0.121(9) 0.185(14) 0.213(17) 0.041(11) 0.045(9) 0.034(10) C505 0.135(11) 0.195(17) 0.146(11) -0.003(10) -0.020(10) -0.038(11) C506 0.160(17) 0.218(12) 0.120(10) -0.020(9) -0.032(10) 0.034(11) N502 0.088(6) 0.140(8) 0.187(10) 0.046(8) -0.021(6) 0.019(7) C507 0.161(12) 0.245(15) 0.163(12) 0.022(13) 0.053(10) 0.030(12) N601 0.183(10) 0.079(6) 0.139(10) 0.027(6) -0.047(6) 0.033(8) C601 0.179(10) 0.123(11) 0.266(19) -0.002(10) -0.048(10) -0.070(11) C602 0.150(9) 0.130(12) 0.162(12) -0.035(9) -0.031(8) 0.026(8) C603 0.155(12) 0.121(9) 0.119(9) -0.012(7) -0.044(8) 0.017(8) C604 0.094(8) 0.230(13) 0.170(15) -0.015(11) -0.095(10) -0.014(9) C605 0.130(9) 0.165(14) 0.149(13) 0.011(9) 0.063(10) 0.044(9) C606 0.131(12) 0.081(8) 0.128(7) -0.030(7) 0.004(8) 0.027(8) N602 0.105(6) 0.131(8) 0.092(5) 0.037(6) 0.048(5) 0.018(5) C607 0.222(16) 0.188(11) 0.200(14) 0.079(13) 0.012(15) 0.095(9) N701 0.171(7) 0.262(9) 0.185(7) 0.030(8) -0.024(6) -0.038(6) C701 0.221(12) 0.231(9) 0.170(7) 0.073(8) -0.036(7) -0.004(10) C702 0.202(9) 0.308(13) 0.169(9) 0.008(10) -0.057(8) -0.031(9) C703 0.177(9) 0.263(12) 0.231(13) 0.016(10) 0.038(9) -0.029(9) C704 0.258(14) 0.269(12) 0.210(9) 0.057(7) 0.028(9) 0.030(13) C705 0.224(11) 0.309(14) 0.297(15) 0.022(12) -0.085(11) 0.012(9) C706 0.190(7) 0.214(9) 0.202(12) 0.069(9) -0.022(7) 0.024(8) N702 0.207(7) 0.191(7) 0.216(9) 0.029(6) 0.004(7) -0.011(8) C707 0.289(14) 0.227(8) 0.350(17) 0.006(9) -0.065(12) 0.108(11) _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 S1 C3 1.711(7) . ? S1 C1 1.717(8) . ? S2 C1 1.724(8) . ? S2 C4 1.777(9) . ? S3 C2 1.769(7) . ? S3 C5 1.783(8) . ? S4 C2 1.767(7) . ? S4 C6 1.780(8) . ? S5 C3 1.782(8) . ? S5 C7 1.798(9) . ? S6 C4 1.749(9) . ? S6 C8 1.849(8) . ? S7 C5 1.755(8) . ? S7 C9 1.760(9) . ? S8 C6 1.705(8) . ? S8 C10 1.801(12) . ? C1 C2 1.370(7) . ? C3 C4 1.337(11) . ? C5 C6 1.324(10) . ? C7 C8 1.473(12) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.469(13) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? N501 C502 1.511(8) . ? N501 C501 1.511(8) . ? N501 C503 1.512(8) . ? C501 C504 1.428(8) . ? C501 H50A 0.9700 . ? C501 H50B 0.9700 . ? C502 C505 1.429(8) . ? C502 H50C 0.9700 . ? C502 H50D 0.9700 . ? C503 C506 1.429(8) . ? C503 H50E 0.9700 . ? C503 H50F 0.9700 . ? C504 N502 1.485(7) . ? C504 H50G 0.9700 . ? C504 H50H 0.9700 . ? C505 N502 1.485(7) . ? C505 H50I 0.9700 . ? C505 H50J 0.9700 . ? C506 N502 1.485(7) . ? C506 H50K 0.9700 . ? C506 H50L 0.9700 . ? N502 C507 1.295(13) . ? C507 H50M 0.9600 . ? C507 H50N 0.9600 . ? C507 H50O 0.9600 . ? N601 C603 1.511(8) . ? N601 C602 1.511(8) . ? N601 C601 1.512(8) . ? C601 C604 1.429(8) . ? C601 H60A 0.9700 . ? C601 H60B 0.9700 . ? C602 C605 1.429(8) . ? C602 H60C 0.9700 . ? C602 H60D 0.9700 . ? C603 C606 1.429(8) . ? C603 H60E 0.9700 . ? C603 H60F 0.9700 . ? C604 N602 1.485(7) . ? C604 H60G 0.9700 . ? C604 H60H 0.9700 . ? C605 N602 1.485(7) . ? C605 H60I 0.9700 . ? C605 H60J 0.9700 . ? C606 N602 1.485(7) . ? C606 H60K 0.9700 . ? C606 H60L 0.9700 . ? N602 C607 1.295(13) . ? C607 H60M 0.9600 . ? C607 H60N 0.9600 . ? C607 H60O 0.9600 . ? N701 C701 1.511(8) . ? N701 C703 1.511(8) . ? N701 C702 1.512(7) . ? C701 C704 1.429(8) . ? C701 H70A 0.9700 . ? C701 H70B 0.9700 . ? C702 C705 1.429(8) . ? C702 H70C 0.9700 . ? C702 H70D 0.9700 . ? C703 C706 1.428(8) . ? C703 H70E 0.9700 . ? C703 H70F 0.9700 . ? C704 N702 1.485(7) . ? C704 H70G 0.9700 . ? C704 H70H 0.9700 . ? C705 N702 1.484(7) . ? C705 H70I 0.9700 . ? C705 H70J 0.9700 . ? C706 N702 1.485(7) . ? C706 H70K 0.9700 . ? C706 H70L 0.9700 . ? N702 C707 1.295(13) . ? C707 H70M 0.9600 . ? C707 H70N 0.9600 . ? C707 H70O 0.9600 . ? 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 C3 S1 C1 93.5(4) . . ? C1 S2 C4 92.4(4) . . ? C2 S3 C5 95.2(4) . . ? C2 S4 C6 96.0(3) . . ? C3 S5 C7 102.4(4) . . ? C4 S6 C8 100.3(4) . . ? C5 S7 C9 98.8(4) . . ? C6 S8 C10 98.8(5) . . ? C2 C1 S1 119.4(7) . . ? C2 C1 S2 123.8(7) . . ? S1 C1 S2 116.7(5) . . ? C1 C2 S4 126.7(7) . . ? C1 C2 S3 121.7(7) . . ? S4 C2 S3 111.6(4) . . ? C4 C3 S1 118.8(6) . . ? C4 C3 S5 126.0(6) . . ? S1 C3 S5 114.9(4) . . ? C3 C4 S6 130.1(7) . . ? C3 C4 S2 115.5(7) . . ? S6 C4 S2 114.2(6) . . ? C6 C5 S7 131.2(6) . . ? C6 C5 S3 117.0(6) . . ? S7 C5 S3 111.7(5) . . ? C5 C6 S8 127.6(7) . . ? C5 C6 S4 116.3(6) . . ? S8 C6 S4 116.0(4) . . ? C8 C7 S5 114.1(6) . . ? C8 C7 H7A 108.7 . . ? S5 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? S5 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C7 C8 S6 112.5(6) . . ? C7 C8 H8A 109.1 . . ? S6 C8 H8A 109.1 . . ? C7 C8 H8B 109.1 . . ? S6 C8 H8B 109.1 . . ? H8A C8 H8B 107.8 . . ? C10 C9 S7 112.4(6) . . ? C10 C9 H9A 109.1 . . ? S7 C9 H9A 109.1 . . ? C10 C9 H9B 109.1 . . ? S7 C9 H9B 109.1 . . ? H9A C9 H9B 107.9 . . ? C9 C10 S8 115.9(7) . . ? C9 C10 H10A 108.3 . . ? S8 C10 H10A 108.3 . . ? C9 C10 H10B 108.3 . . ? S8 C10 H10B 108.3 . . ? H10A C10 H10B 107.4 . . ? C502 N501 C501 106.5(9) . . ? C502 N501 C503 98.4(9) . . ? C501 N501 C503 108.3(9) . . ? C504 C501 N501 115.5(8) . . ? C504 C501 H50A 108.4 . . ? N501 C501 H50A 108.4 . . ? C504 C501 H50B 108.4 . . ? N501 C501 H50B 108.4 . . ? H50A C501 H50B 107.5 . . ? C505 C502 N501 109.5(8) . . ? C505 C502 H50C 109.8 . . ? N501 C502 H50C 109.8 . . ? C505 C502 H50D 109.8 . . ? N501 C502 H50D 109.8 . . ? H50C C502 H50D 108.2 . . ? C506 C503 N501 115.4(9) . . ? C506 C503 H50E 108.4 . . ? N501 C503 H50E 108.4 . . ? C506 C503 H50F 108.4 . . ? N501 C503 H50F 108.4 . . ? H50E C503 H50F 107.5 . . ? C501 C504 N502 108.0(8) . . ? C501 C504 H50G 110.1 . . ? N502 C504 H50G 110.1 . . ? C501 C504 H50H 110.1 . . ? N502 C504 H50H 110.1 . . ? H50G C504 H50H 108.4 . . ? C502 C505 N502 114.1(8) . . ? C502 C505 H50I 108.7 . . ? N502 C505 H50I 108.7 . . ? C502 C505 H50J 108.7 . . ? N502 C505 H50J 108.7 . . ? H50I C505 H50J 107.6 . . ? C503 C506 N502 104.3(8) . . ? C503 C506 H50K 110.9 . . ? N502 C506 H50K 110.9 . . ? C503 C506 H50L 110.9 . . ? N502 C506 H50L 110.9 . . ? H50K C506 H50L 108.9 . . ? C507 N502 C505 113.6(9) . . ? C507 N502 C506 99.1(10) . . ? C505 N502 C506 114.9(10) . . ? C507 N502 C504 118.0(10) . . ? C505 N502 C504 108.6(10) . . ? C506 N502 C504 101.9(8) . . ? N502 C507 H50M 109.5 . . ? N502 C507 H50N 109.5 . . ? H50M C507 H50N 109.5 . . ? N502 C507 H50O 109.5 . . ? H50M C507 H50O 109.5 . . ? H50N C507 H50O 109.5 . . ? C603 N601 C602 98.4(9) . . ? C603 N601 C601 108.3(9) . . ? C602 N601 C601 106.4(9) . . ? C604 C601 N601 115.5(8) . . ? C604 C601 H60A 108.4 . . ? N601 C601 H60A 108.4 . . ? C604 C601 H60B 108.4 . . ? N601 C601 H60B 108.4 . . ? H60A C601 H60B 107.5 . . ? C605 C602 N601 109.4(8) . . ? C605 C602 H60C 109.8 . . ? N601 C602 H60C 109.8 . . ? C605 C602 H60D 109.8 . . ? N601 C602 H60D 109.8 . . ? H60C C602 H60D 108.2 . . ? C606 C603 N601 115.4(9) . . ? C606 C603 H60E 108.4 . . ? N601 C603 H60E 108.4 . . ? C606 C603 H60F 108.4 . . ? N601 C603 H60F 108.4 . . ? H60E C603 H60F 107.5 . . ? C601 C604 N602 108.0(8) . . ? C601 C604 H60G 110.1 . . ? N602 C604 H60G 110.1 . . ? C601 C604 H60H 110.1 . . ? N602 C604 H60H 110.1 . . ? H60G C604 H60H 108.4 . . ? C602 C605 N602 114.1(8) . . ? C602 C605 H60I 108.7 . . ? N602 C605 H60I 108.7 . . ? C602 C605 H60J 108.7 . . ? N602 C605 H60J 108.7 . . ? H60I C605 H60J 107.6 . . ? C603 C606 N602 104.3(8) . . ? C603 C606 H60K 110.9 . . ? N602 C606 H60K 110.9 . . ? C603 C606 H60L 110.9 . . ? N602 C606 H60L 110.9 . . ? H60K C606 H60L 108.9 . . ? C607 N602 C605 113.6(9) . . ? C607 N602 C606 99.1(10) . . ? C605 N602 C606 114.9(10) . . ? C607 N602 C604 118.1(10) . . ? C605 N602 C604 108.7(10) . . ? C606 N602 C604 101.8(8) . . ? N602 C607 H60M 109.5 . . ? N602 C607 H60N 109.5 . . ? H60M C607 H60N 109.5 . . ? N602 C607 H60O 109.5 . . ? H60M C607 H60O 109.5 . . ? H60N C607 H60O 109.5 . . ? C701 N701 C703 108.4(9) . . ? C701 N701 C702 106.5(9) . . ? C703 N701 C702 98.4(9) . . ? C704 C701 N701 115.6(8) . . ? C704 C701 H70A 108.4 . . ? N701 C701 H70A 108.4 . . ? C704 C701 H70B 108.4 . . ? N701 C701 H70B 108.4 . . ? H70A C701 H70B 107.4 . . ? C705 C702 N701 109.4(8) . . ? C705 C702 H70C 109.8 . . ? N701 C702 H70C 109.8 . . ? C705 C702 H70D 109.8 . . ? N701 C702 H70D 109.8 . . ? H70C C702 H70D 108.2 . . ? C706 C703 N701 115.6(8) . . ? C706 C703 H70E 108.4 . . ? N701 C703 H70E 108.4 . . ? C706 C703 H70F 108.4 . . ? N701 C703 H70F 108.4 . . ? H70E C703 H70F 107.5 . . ? C701 C704 N702 107.9(8) . . ? C701 C704 H70G 110.1 . . ? N702 C704 H70G 110.1 . . ? C701 C704 H70H 110.1 . . ? N702 C704 H70H 110.1 . . ? H70G C704 H70H 108.4 . . ? C702 C705 N702 114.1(8) . . ? C702 C705 H70I 108.7 . . ? N702 C705 H70I 108.7 . . ? C702 C705 H70J 108.7 . . ? N702 C705 H70J 108.7 . . ? H70I C705 H70J 107.6 . . ? C703 C706 N702 104.4(8) . . ? C703 C706 H70K 110.9 . . ? N702 C706 H70K 110.9 . . ? C703 C706 H70L 110.9 . . ? N702 C706 H70L 110.9 . . ? H70K C706 H70L 108.9 . . ? C707 N702 C705 113.5(9) . . ? C707 N702 C706 99.1(10) . . ? C705 N702 C706 114.9(10) . . ? C707 N702 C704 118.0(10) . . ? C705 N702 C704 108.7(10) . . ? C706 N702 C704 101.8(8) . . ? N702 C707 H70M 109.5 . . ? N702 C707 H70N 109.5 . . ? H70M C707 H70N 109.5 . . ? N702 C707 H70O 109.5 . . ? H70M C707 H70O 109.5 . . ? H70N C707 H70O 109.5 . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 23.46 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.572 _refine_diff_density_min -0.237 _refine_diff_density_rms 0.058 # Attachment 'sk23lt2.cif' data_sk23lt _database_code_depnum_ccdc_archive 'CCDC 639938' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C120 2-), C10 H8 S8, 2(C7 H15 N2 1+)' _chemical_formula_sum 'C144 H38 N4 S8' _chemical_formula_weight 2080.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M 'P N 21 A' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z+1/2' '-x, y+1/2, -z' _cell_length_a 17.2180(4) _cell_length_b 19.3620(9) _cell_length_c 24.3730(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8125.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 11245 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.701 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4232 _exptl_absorpt_coefficient_mu 0.296 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8908 _exptl_absorpt_correction_T_max 0.9432 _exptl_absorpt_process_details ; no absorbtion correction was applied, for the long axis of the sample was approximately perpendicular to X-ray beam ; _exptl_special_details ; Image Plate data collection, 60 films of 3 deg oscillation patterns ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'MAC-Science Image Plate' _diffrn_measurement_method 'Image plate oscillation pattern reflections integration' _diffrn_detector_area_resol_mean 0.08 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29680 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.27 _reflns_number_total 16488 _reflns_number_gt 11967 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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. The fullerene dimers are disordered in four orientations, and to keep fullerene carbon interatomic distances close to mean value it was needed to impose DFIX and SADI instructions of SHELXL. Further, it is essential to consider anisotropic thermal parameters for the fullerene carbon atoms to approximate fullerene molecular form factor correctly. These displacements were restrained by ISOR, DELU and SIMU instructions of SHELXL. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.63(11) _refine_ls_number_reflns 16488 _refine_ls_number_parameters 1857 _refine_ls_number_restraints 16326 _refine_ls_R_factor_all 0.1417 _refine_ls_R_factor_gt 0.1142 _refine_ls_wR_factor_ref 0.3478 _refine_ls_wR_factor_gt 0.3194 _refine_ls_goodness_of_fit_ref 1.393 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.003 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 S1 S 0.91097(9) 0.18860(13) 0.29668(6) 0.0484(4) Uani 1 1 d . . . S2 S 0.86717(8) 0.19509(12) 0.41310(7) 0.0463(4) Uani 1 1 d . . . S3 S 0.91239(9) 0.36579(13) 0.29666(7) 0.0498(4) Uani 1 1 d . . . S4 S 0.86776(8) 0.35714(12) 0.41267(7) 0.0428(3) Uani 1 1 d . . . S5 S 0.96795(12) 0.04390(14) 0.30273(8) 0.0653(5) Uani 1 1 d . . . S6 S 0.92496(10) 0.05825(13) 0.44438(7) 0.0511(4) Uani 1 1 d . . . S7 S 0.97097(12) 0.50996(13) 0.30348(8) 0.0637(5) Uani 1 1 d . . . S8 S 0.92583(9) 0.49584(12) 0.44429(7) 0.0471(4) Uani 1 1 d . . . C1 C 0.8914(3) 0.2383(3) 0.3549(2) 0.0391(12) Uani 1 1 d . . . C2 C 0.8897(3) 0.3073(3) 0.3507(2) 0.0420(13) Uani 1 1 d . . . C3 C 0.9300(3) 0.1137(4) 0.3353(3) 0.0536(17) Uani 1 1 d . . . C4 C 0.9104(4) 0.1215(4) 0.3907(3) 0.0501(17) Uani 1 1 d . . . C5 C 0.9335(3) 0.4381(3) 0.3406(2) 0.0378(12) Uani 1 1 d . . . C6 C 0.9154(3) 0.4360(3) 0.3901(3) 0.0344(12) Uani 1 1 d . . . C7 C 0.9551(4) -0.0225(3) 0.3557(3) 0.0457(14) Uani 1 1 d . . . H7A H 0.8991 -0.0335 0.3590 0.069 Uiso 1 1 calc R . . H7B H 0.9823 -0.0651 0.3441 0.069 Uiso 1 1 calc R . . C8 C 0.9849(3) -0.0011(3) 0.4102(2) 0.0428(13) Uani 1 1 d . . . H8A H 1.0370 0.0196 0.4054 0.064 Uiso 1 1 calc R . . H8B H 0.9909 -0.0427 0.4335 0.064 Uiso 1 1 calc R . . C9 C 0.9560(4) 0.5769(4) 0.3504(4) 0.069(2) Uani 1 1 d . . . H9A H 0.9830 0.6187 0.3369 0.103 Uiso 1 1 calc R . . H9B H 0.8998 0.5874 0.3519 0.103 Uiso 1 1 calc R . . C10 C 0.9845(4) 0.5610(4) 0.4083(4) 0.061(2) Uani 1 1 d . . . H10A H 0.9842 0.6042 0.4300 0.091 Uiso 1 1 calc R . . H10B H 1.0389 0.5445 0.4063 0.091 Uiso 1 1 calc R . . CA01 C 0.51864(15) 0.27244(18) 0.56168(13) 0.030 Uani 0.33 1 d PDU A 1 CA02 C 0.51569(19) 0.22764(17) 0.61241(13) 0.031 Uani 0.33 1 d PDU A 1 CA03 C 0.55724(18) 0.16315(19) 0.60367(13) 0.030 Uani 0.33 1 d PDU A 1 CA04 C 0.60236(17) 0.17040(18) 0.55358(14) 0.041 Uani 0.33 1 d PDU A 1 CA05 C 0.58784(16) 0.23842(17) 0.53019(14) 0.036 Uani 0.33 1 d PDU A 1 CA06 C 0.54208(17) 0.34377(17) 0.57624(13) 0.039 Uani 0.33 1 d PDU A 1 CA07 C 0.60784(18) 0.38098(19) 0.55323(15) 0.040 Uani 0.33 1 d PDU A 1 CA08 C 0.63737(18) 0.43361(18) 0.59035(14) 0.038 Uani 0.33 1 d PDU A 1 CA09 C 0.59254(18) 0.42526(19) 0.64034(14) 0.032 Uani 0.33 1 d PDU A 1 CA10 C 0.5354(2) 0.37099(18) 0.63161(13) 0.039 Uani 0.33 1 d PDU A 1 CA11 C 0.5077(2) 0.25382(18) 0.66480(13) 0.031 Uani 0.33 1 d PDU A 1 CA12 C 0.51504(19) 0.32783(18) 0.67438(13) 0.041 Uani 0.33 1 d PDU A 1 CA13 C 0.55328(19) 0.33462(19) 0.72733(13) 0.040 Uani 0.33 1 d PDU A 1 CA14 C 0.56681(18) 0.26595(19) 0.74955(14) 0.027 Uani 0.33 1 d PDU A 1 CA15 C 0.53690(18) 0.21467(19) 0.71145(13) 0.028 Uani 0.33 1 d PDU A 1 CA16 C 0.58743(19) 0.12729(18) 0.64775(14) 0.035 Uani 0.33 1 d PDU A 1 CA17 C 0.57694(19) 0.15374(18) 0.70312(14) 0.033 Uani 0.33 1 d PDU A 1 CA18 C 0.64764(18) 0.13981(19) 0.73394(15) 0.039 Uani 0.33 1 d PDU A 1 CA19 C 0.70125(18) 0.1043(2) 0.69732(14) 0.042 Uani 0.33 1 d PDU A 1 CA20 C 0.66426(17) 0.09625(19) 0.64392(14) 0.037 Uani 0.33 1 d PDU A 1 CA21 C 0.67529(18) 0.14112(18) 0.55003(14) 0.040 Uani 0.33 1 d PDU A 1 CA22 C 0.70734(18) 0.10357(19) 0.59658(14) 0.041 Uani 0.33 1 d PDU A 1 CA23 C 0.79062(18) 0.11627(19) 0.59999(15) 0.043 Uani 0.33 1 d PDU A 1 CA24 C 0.80804(19) 0.16401(19) 0.55547(15) 0.041 Uani 0.33 1 d PDU A 1 CA25 C 0.73818(17) 0.17902(19) 0.52398(15) 0.046 Uani 0.33 1 d PDU A 1 CA26 C 0.64781(18) 0.27473(18) 0.50610(14) 0.037 Uani 0.33 1 d PDU A 1 CA27 C 0.72537(17) 0.24490(19) 0.50424(14) 0.033 Uani 0.33 1 d PDU A 1 CA28 C 0.78452(18) 0.29777(19) 0.51111(14) 0.038 Uani 0.33 1 d PDU A 1 CA29 C 0.74119(18) 0.36116(19) 0.52103(14) 0.042 Uani 0.33 1 d PDU A 1 CA30 C 0.65806(18) 0.34793(18) 0.51759(14) 0.044 Uani 0.33 1 d PDU A 1 CA31 C 0.88099(19) 0.2757(2) 0.72409(15) 0.044 Uani 0.33 1 d PDU A 1 CA32 C 0.90135(19) 0.32238(19) 0.67950(15) 0.042 Uani 0.33 1 d PDU A 1 CA33 C 0.85957(18) 0.3868(2) 0.68792(15) 0.045 Uani 0.33 1 d PDU A 1 CA34 C 0.81337(19) 0.3803(2) 0.73767(15) 0.047 Uani 0.33 1 d PDU A 1 CA35 C 0.82697(19) 0.3116(2) 0.75990(15) 0.043 Uani 0.33 1 d PDU A 1 CA36 C 0.87262(19) 0.20597(19) 0.71411(15) 0.048 Uani 0.33 1 d PDU A 1 CA37 C 0.80915(18) 0.1679(2) 0.73964(16) 0.045 Uani 0.33 1 d PDU A 1 CA38 C 0.77988(18) 0.1175(2) 0.70044(15) 0.045 Uani 0.33 1 d PDU A 1 CA39 C 0.82552(18) 0.1244(2) 0.65049(15) 0.042 Uani 0.33 1 d PDU A 1 CA40 C 0.88233(19) 0.17916(19) 0.65874(15) 0.047 Uani 0.33 1 d PDU A 1 CA41 C 0.91132(19) 0.29675(19) 0.62711(15) 0.044 Uani 0.33 1 d PDU A 1 CA42 C 0.90007(19) 0.2236(2) 0.61623(15) 0.047 Uani 0.33 1 d PDU A 1 CA43 C 0.86359(18) 0.2147(2) 0.56282(15) 0.039 Uani 0.33 1 d PDU A 1 CA44 C 0.85067(17) 0.28376(19) 0.54119(15) 0.029 Uani 0.33 1 d PDU A 1 CA45 C 0.87976(18) 0.3342(2) 0.58035(15) 0.035 Uani 0.33 1 d PDU A 1 CA46 C 0.83068(19) 0.42285(19) 0.64354(15) 0.040 Uani 0.33 1 d PDU A 1 CA47 C 0.84027(19) 0.39541(19) 0.58834(15) 0.041 Uani 0.33 1 d PDU A 1 CA48 C 0.76948(18) 0.40942(19) 0.55764(15) 0.045 Uani 0.33 1 d PDU A 1 CA49 C 0.71593(18) 0.44704(19) 0.59297(15) 0.040 Uani 0.33 1 d PDU A 1 CA50 C 0.75371(18) 0.45375(19) 0.64626(15) 0.037 Uani 0.33 1 d PDU A 1 CA51 C 0.74006(19) 0.4090(2) 0.74004(15) 0.044 Uani 0.33 1 d PDU A 1 CA52 C 0.71052(18) 0.44859(19) 0.69372(14) 0.038 Uani 0.33 1 d PDU A 1 CA53 C 0.62796(19) 0.43241(19) 0.69081(14) 0.038 Uani 0.33 1 d PDU A 1 CA54 C 0.6075(2) 0.38625(19) 0.73564(14) 0.040 Uani 0.33 1 d PDU A 1 CA55 C 0.67739(19) 0.3720(2) 0.76727(15) 0.049 Uani 0.33 1 d PDU A 1 CA56 C 0.7669(2) 0.2754(2) 0.78393(15) 0.043 Uani 0.33 1 d PDU A 1 CA57 C 0.69026(19) 0.3068(2) 0.78821(14) 0.037 Uani 0.33 1 d PDU A 1 CA58 C 0.6332(2) 0.2523(2) 0.77941(14) 0.035 Uani 0.33 1 d PDU A 1 CA59 C 0.67531(19) 0.1880(2) 0.77080(14) 0.041 Uani 0.33 1 d PDU A 1 CA60 C 0.75834(19) 0.2017(2) 0.77428(14) 0.043 Uani 0.33 1 d PDU A 1 CB01 C 0.44175(15) 0.27180(18) 0.52559(13) 0.030 Uani 0.33 1 d PDU A 1 CB02 C 0.37517(18) 0.30534(19) 0.55602(16) 0.031 Uani 0.33 1 d PDU A 1 CB03 C 0.36129(19) 0.3749(2) 0.53580(16) 0.030 Uani 0.33 1 d PDU A 1 CB04 C 0.4045(2) 0.3829(2) 0.48499(15) 0.041 Uani 0.33 1 d PDU A 1 CB05 C 0.4471(2) 0.31947(19) 0.47395(13) 0.036 Uani 0.33 1 d PDU A 1 CB06 C 0.4194(2) 0.20185(19) 0.50651(14) 0.039 Uani 0.33 1 d PDU A 1 CB07 C 0.4220(2) 0.1777(2) 0.45001(14) 0.040 Uani 0.33 1 d PDU A 1 CB08 C 0.3662(2) 0.1228(2) 0.43963(15) 0.038 Uani 0.33 1 d PDU A 1 CB09 C 0.3229(2) 0.1159(2) 0.49028(15) 0.032 Uani 0.33 1 d PDU A 1 CB10 C 0.3551(2) 0.1637(2) 0.53041(16) 0.039 Uani 0.33 1 d PDU A 1 CB11 C 0.31534(18) 0.26836(19) 0.57968(18) 0.031 Uani 0.33 1 d PDU A 1 CB12 C 0.30666(19) 0.1949(2) 0.56815(17) 0.041 Uani 0.33 1 d PDU A 1 CB13 C 0.22339(19) 0.1824(2) 0.56615(17) 0.040 Uani 0.33 1 d PDU A 1 CB14 C 0.18325(18) 0.2469(2) 0.57748(17) 0.027 Uani 0.33 1 d PDU A 1 CB15 C 0.24000(18) 0.3011(2) 0.58724(17) 0.028 Uani 0.33 1 d PDU A 1 CB16 C 0.28915(18) 0.4052(2) 0.54151(16) 0.035 Uani 0.33 1 d PDU A 1 CB17 C 0.22675(18) 0.3672(2) 0.56811(17) 0.033 Uani 0.33 1 d PDU A 1 CB18 C 0.1547(2) 0.3832(2) 0.53954(17) 0.039 Uani 0.33 1 d PDU A 1 CB19 C 0.1732(2) 0.4313(2) 0.49554(16) 0.042 Uani 0.33 1 d PDU A 1 CB20 C 0.25638(19) 0.4454(2) 0.49662(16) 0.037 Uani 0.33 1 d PDU A 1 CB21 C 0.3733(2) 0.4210(2) 0.44254(15) 0.040 Uani 0.33 1 d PDU A 1 CB22 C 0.2970(2) 0.4528(2) 0.44823(15) 0.041 Uani 0.33 1 d PDU A 1 CB23 C 0.2562(2) 0.4492(2) 0.39590(16) 0.043 Uani 0.33 1 d PDU A 1 CB24 C 0.3088(2) 0.4135(2) 0.35860(16) 0.041 Uani 0.33 1 d PDU A 1 CB25 C 0.3812(2) 0.3966(2) 0.38643(15) 0.046 Uani 0.33 1 d PDU A 1 CB26 C 0.4533(2) 0.29559(19) 0.42073(14) 0.037 Uani 0.33 1 d PDU A 1 CB27 C 0.4177(2) 0.3344(2) 0.37616(15) 0.033 Uani 0.33 1 d PDU A 1 CB28 C 0.3870(2) 0.2884(2) 0.33444(15) 0.038 Uani 0.33 1 d PDU A 1 CB29 C 0.4001(2) 0.2192(2) 0.35593(15) 0.042 Uani 0.33 1 d PDU A 1 CB30 C 0.4411(2) 0.2229(2) 0.40820(14) 0.044 Uani 0.33 1 d PDU A 1 CB31 C 0.0738(2) 0.2795(2) 0.36944(16) 0.044 Uani 0.33 1 d PDU A 1 CB32 C 0.1250(2) 0.2450(2) 0.33053(17) 0.042 Uani 0.33 1 d PDU A 1 CB33 C 0.1391(2) 0.1754(2) 0.35050(17) 0.045 Uani 0.33 1 d PDU A 1 CB34 C 0.0967(2) 0.1665(2) 0.40170(16) 0.047 Uani 0.33 1 d PDU A 1 CB35 C 0.0566(2) 0.2310(2) 0.41324(16) 0.043 Uani 0.33 1 d PDU A 1 CB36 C 0.0839(2) 0.3487(2) 0.38083(16) 0.048 Uani 0.33 1 d PDU A 1 CB37 C 0.0770(2) 0.3736(2) 0.43704(16) 0.045 Uani 0.33 1 d PDU A 1 CB38 C 0.1350(2) 0.4271(2) 0.44590(16) 0.045 Uani 0.33 1 d PDU A 1 CB39 C 0.1777(2) 0.4356(2) 0.39488(16) 0.042 Uani 0.33 1 d PDU A 1 CB40 C 0.1465(2) 0.3871(2) 0.35480(17) 0.047 Uani 0.33 1 d PDU A 1 CB41 C 0.1840(2) 0.2816(2) 0.30565(18) 0.044 Uani 0.33 1 d PDU A 1 CB42 C 0.1962(2) 0.3540(2) 0.31883(18) 0.047 Uani 0.33 1 d PDU A 1 CB43 C 0.2790(2) 0.3689(2) 0.31963(17) 0.039 Uani 0.33 1 d PDU A 1 CB44 C 0.3184(2) 0.3040(2) 0.30789(16) 0.029 Uani 0.33 1 d PDU A 1 CB45 C 0.2604(2) 0.2504(2) 0.29924(18) 0.035 Uani 0.33 1 d PDU A 1 CB46 C 0.2111(2) 0.1453(2) 0.34381(17) 0.040 Uani 0.33 1 d PDU A 1 CB47 C 0.2737(2) 0.1842(2) 0.31811(17) 0.041 Uani 0.33 1 d PDU A 1 CB48 C 0.3457(2) 0.1680(2) 0.34667(16) 0.045 Uani 0.33 1 d PDU A 1 CB49 C 0.3290(2) 0.1179(2) 0.38972(15) 0.040 Uani 0.33 1 d PDU A 1 CB50 C 0.2454(2) 0.1055(2) 0.38833(16) 0.037 Uani 0.33 1 d PDU A 1 CB51 C 0.1295(2) 0.1291(2) 0.44405(16) 0.044 Uani 0.33 1 d PDU A 1 CB52 C 0.2048(2) 0.0963(2) 0.43647(16) 0.038 Uani 0.33 1 d PDU A 1 CB53 C 0.24429(19) 0.1027(2) 0.48911(16) 0.038 Uani 0.33 1 d PDU A 1 CB54 C 0.1930(2) 0.1366(2) 0.52817(16) 0.040 Uani 0.33 1 d PDU A 1 CB55 C 0.1204(2) 0.1528(2) 0.50039(16) 0.049 Uani 0.33 1 d PDU A 1 CB56 C 0.0503(2) 0.2547(2) 0.46640(16) 0.043 Uani 0.33 1 d PDU A 1 CB57 C 0.0826(2) 0.2141(2) 0.51121(16) 0.037 Uani 0.33 1 d PDU A 1 CB58 C 0.1144(2) 0.2623(2) 0.55117(17) 0.035 Uani 0.33 1 d PDU A 1 CB59 C 0.1003(2) 0.3320(2) 0.53095(17) 0.041 Uani 0.33 1 d PDU A 1 CB60 C 0.0596(2) 0.3277(2) 0.47867(16) 0.043 Uani 0.33 1 d PDU A 1 CG01 C 0.51791(13) 0.28220(16) 0.56084(12) 0.028 Uani 0.30 1 d PDU B 2 CG02 C 0.58613(16) 0.31548(17) 0.53221(15) 0.029 Uani 0.30 1 d PDU B 2 CG03 C 0.60025(19) 0.38449(18) 0.55364(15) 0.036 Uani 0.30 1 d PDU B 2 CG04 C 0.5553(2) 0.39196(18) 0.60374(14) 0.034 Uani 0.30 1 d PDU B 2 CG05 C 0.5116(2) 0.32870(17) 0.61312(12) 0.027 Uani 0.30 1 d PDU B 2 CG06 C 0.53805(19) 0.21140(17) 0.57914(13) 0.031 Uani 0.30 1 d PDU B 2 CG07 C 0.5330(2) 0.18595(19) 0.63521(13) 0.040 Uani 0.30 1 d PDU B 2 CG08 C 0.5872(2) 0.12989(19) 0.64587(14) 0.040 Uani 0.30 1 d PDU B 2 CG09 C 0.6325(2) 0.1237(2) 0.59599(15) 0.037 Uani 0.30 1 d PDU B 2 CG10 C 0.60278(19) 0.17293(19) 0.55603(15) 0.033 Uani 0.30 1 d PDU B 2 CG11 C 0.64627(17) 0.27821(18) 0.50924(17) 0.032 Uani 0.30 1 d PDU B 2 CG12 C 0.65328(17) 0.20434(18) 0.51980(16) 0.037 Uani 0.30 1 d PDU B 2 CG13 C 0.73625(18) 0.19065(19) 0.52334(17) 0.039 Uani 0.30 1 d PDU B 2 CG14 C 0.77793(17) 0.2549(2) 0.51398(17) 0.031 Uani 0.30 1 d PDU B 2 CG15 C 0.72244(17) 0.30994(19) 0.50373(17) 0.035 Uani 0.30 1 d PDU B 2 CG16 C 0.67323(18) 0.41375(19) 0.54996(16) 0.038 Uani 0.30 1 d PDU B 2 CG17 C 0.73600(18) 0.3755(2) 0.52410(16) 0.041 Uani 0.30 1 d PDU B 2 CG18 C 0.80708(19) 0.3897(2) 0.55438(16) 0.041 Uani 0.30 1 d PDU B 2 CG19 C 0.7877(2) 0.4371(2) 0.59866(16) 0.043 Uani 0.30 1 d PDU B 2 CG20 C 0.70480(19) 0.4523(2) 0.59612(16) 0.034 Uani 0.30 1 d PDU B 2 CG21 C 0.5854(2) 0.4287(2) 0.64741(14) 0.035 Uani 0.30 1 d PDU B 2 CG22 C 0.6625(2) 0.4593(2) 0.64376(15) 0.031 Uani 0.30 1 d PDU B 2 CG23 C 0.70105(19) 0.4541(2) 0.69685(16) 0.039 Uani 0.30 1 d PDU B 2 CG24 C 0.6464(2) 0.4180(2) 0.73241(15) 0.040 Uani 0.30 1 d PDU B 2 CG25 C 0.5749(2) 0.4028(2) 0.70290(14) 0.037 Uani 0.30 1 d PDU B 2 CG26 C 0.5025(2) 0.30361(18) 0.66570(12) 0.032 Uani 0.30 1 d PDU B 2 CG27 C 0.5370(2) 0.34084(18) 0.71152(13) 0.026 Uani 0.30 1 d PDU B 2 CG28 C 0.5649(2) 0.2933(2) 0.75321(14) 0.033 Uani 0.30 1 d PDU B 2 CG29 C 0.5516(2) 0.22487(19) 0.73031(14) 0.043 Uani 0.30 1 d PDU B 2 CG30 C 0.5130(2) 0.23045(18) 0.67729(13) 0.042 Uani 0.30 1 d PDU B 2 CG31 C 0.8793(2) 0.2810(2) 0.72440(16) 0.041 Uani 0.30 1 d PDU B 2 CG32 C 0.8261(2) 0.2463(2) 0.76171(16) 0.043 Uani 0.30 1 d PDU B 2 CG33 C 0.8115(2) 0.1773(2) 0.74040(16) 0.045 Uani 0.30 1 d PDU B 2 CG34 C 0.8560(2) 0.1691(2) 0.69001(15) 0.043 Uani 0.30 1 d PDU B 2 CG35 C 0.8977(2) 0.2333(2) 0.68030(15) 0.042 Uani 0.30 1 d PDU B 2 CG36 C 0.8710(2) 0.3507(2) 0.71390(16) 0.044 Uani 0.30 1 d PDU B 2 CG37 C 0.8805(2) 0.3767(2) 0.65820(15) 0.049 Uani 0.30 1 d PDU B 2 CG38 C 0.8238(2) 0.4311(2) 0.64896(16) 0.042 Uani 0.30 1 d PDU B 2 CG39 C 0.7792(2) 0.4392(2) 0.69924(16) 0.044 Uani 0.30 1 d PDU B 2 CG40 C 0.8077(2) 0.3892(2) 0.73911(16) 0.049 Uani 0.30 1 d PDU B 2 CG41 C 0.76664(19) 0.2832(2) 0.78596(17) 0.046 Uani 0.30 1 d PDU B 2 CG42 C 0.75624(19) 0.3560(2) 0.77361(17) 0.051 Uani 0.30 1 d PDU B 2 CG43 C 0.6737(2) 0.3720(2) 0.77128(16) 0.049 Uani 0.30 1 d PDU B 2 CG44 C 0.63285(19) 0.3074(2) 0.78125(16) 0.036 Uani 0.30 1 d PDU B 2 CG45 C 0.68955(19) 0.2528(2) 0.79032(17) 0.037 Uani 0.30 1 d PDU B 2 CG46 C 0.7388(2) 0.1481(2) 0.74517(16) 0.044 Uani 0.30 1 d PDU B 2 CG47 C 0.6758(2) 0.1873(2) 0.77013(16) 0.049 Uani 0.30 1 d PDU B 2 CG48 C 0.6049(2) 0.1729(2) 0.73978(16) 0.044 Uani 0.30 1 d PDU B 2 CG49 C 0.6225(2) 0.1236(2) 0.69637(15) 0.039 Uani 0.30 1 d PDU B 2 CG50 C 0.7057(2) 0.1097(2) 0.69942(16) 0.040 Uani 0.30 1 d PDU B 2 CG51 C 0.8242(2) 0.1333(2) 0.64640(15) 0.042 Uani 0.30 1 d PDU B 2 CG52 C 0.7482(2) 0.1013(2) 0.65195(15) 0.039 Uani 0.30 1 d PDU B 2 CG53 C 0.71088(19) 0.1097(2) 0.59869(16) 0.040 Uani 0.30 1 d PDU B 2 CG54 C 0.76445(19) 0.1435(2) 0.56116(16) 0.042 Uani 0.30 1 d PDU B 2 CG55 C 0.8362(2) 0.1581(2) 0.59064(16) 0.042 Uani 0.30 1 d PDU B 2 CG56 C 0.9066(2) 0.2582(2) 0.62763(15) 0.041 Uani 0.30 1 d PDU B 2 CG57 C 0.8755(2) 0.2191(2) 0.58156(15) 0.039 Uani 0.30 1 d PDU B 2 CG58 C 0.8460(2) 0.2687(2) 0.54184(16) 0.037 Uani 0.30 1 d PDU B 2 CG59 C 0.8605(2) 0.3377(2) 0.56327(16) 0.044 Uani 0.30 1 d PDU B 2 CG60 C 0.8989(2) 0.3316(2) 0.61629(15) 0.046 Uani 0.30 1 d PDU B 2 CH01 C 0.43894(13) 0.28385(15) 0.52707(12) 0.028 Uani 0.30 1 d PDU B 2 CH02 C 0.4420(2) 0.23577(17) 0.47832(12) 0.029 Uani 0.30 1 d PDU B 2 CH03 C 0.3999(2) 0.17222(18) 0.48969(14) 0.036 Uani 0.30 1 d PDU B 2 CH04 C 0.35470(19) 0.18291(17) 0.53931(15) 0.034 Uani 0.30 1 d PDU B 2 CH05 C 0.36946(16) 0.25226(17) 0.55990(15) 0.027 Uani 0.30 1 d PDU B 2 CH06 C 0.41580(19) 0.35432(17) 0.50958(13) 0.031 Uani 0.30 1 d PDU B 2 CH07 C 0.3500(2) 0.39315(19) 0.53090(15) 0.040 Uani 0.30 1 d PDU B 2 CH08 C 0.3203(2) 0.44290(19) 0.49142(15) 0.040 Uani 0.30 1 d PDU B 2 CH09 C 0.3650(2) 0.4310(2) 0.44193(14) 0.037 Uani 0.30 1 d PDU B 2 CH10 C 0.4222(2) 0.37746(18) 0.45304(13) 0.033 Uani 0.30 1 d PDU B 2 CH11 C 0.4500(2) 0.25841(17) 0.42485(12) 0.032 Uani 0.30 1 d PDU B 2 CH12 C 0.4427(2) 0.33171(18) 0.41210(13) 0.037 Uani 0.30 1 d PDU B 2 CH13 C 0.4044(2) 0.33493(19) 0.35894(14) 0.039 Uani 0.30 1 d PDU B 2 CH14 C 0.3906(2) 0.2648(2) 0.33985(14) 0.031 Uani 0.30 1 d PDU B 2 CH15 C 0.4204(2) 0.21623(18) 0.38008(13) 0.035 Uani 0.30 1 d PDU B 2 CH16 C 0.3696(2) 0.1333(2) 0.44728(14) 0.038 Uani 0.30 1 d PDU B 2 CH17 C 0.3804(2) 0.1559(2) 0.39087(14) 0.041 Uani 0.30 1 d PDU B 2 CH18 C 0.3097(2) 0.1399(2) 0.36062(15) 0.041 Uani 0.30 1 d PDU B 2 CH19 C 0.2559(2) 0.1072(2) 0.39870(15) 0.043 Uani 0.30 1 d PDU B 2 CH20 C 0.2928(2) 0.1026(2) 0.45244(15) 0.034 Uani 0.30 1 d PDU B 2 CH21 C 0.28182(18) 0.15393(19) 0.54411(16) 0.035 Uani 0.30 1 d PDU B 2 CH22 C 0.24965(19) 0.1131(2) 0.49937(15) 0.031 Uani 0.30 1 d PDU B 2 CH23 C 0.1664(2) 0.1259(2) 0.49537(16) 0.039 Uani 0.30 1 d PDU B 2 CH24 C 0.14911(19) 0.1765(2) 0.53792(17) 0.040 Uani 0.30 1 d PDU B 2 CH25 C 0.21909(18) 0.19356(19) 0.56864(16) 0.037 Uani 0.30 1 d PDU B 2 CH26 C 0.30966(17) 0.29038(17) 0.58228(16) 0.032 Uani 0.30 1 d PDU B 2 CH27 C 0.23205(17) 0.26073(18) 0.58541(17) 0.026 Uani 0.30 1 d PDU B 2 CH28 C 0.17319(17) 0.31319(19) 0.57618(17) 0.033 Uani 0.30 1 d PDU B 2 CH29 C 0.21651(18) 0.37586(19) 0.56372(17) 0.043 Uani 0.30 1 d PDU B 2 CH30 C 0.29963(18) 0.36279(18) 0.56793(17) 0.042 Uani 0.30 1 d PDU B 2 CH31 C 0.0766(2) 0.2768(2) 0.36461(16) 0.041 Uani 0.30 1 d PDU B 2 CH32 C 0.0565(2) 0.3264(2) 0.40720(15) 0.043 Uani 0.30 1 d PDU B 2 CH33 C 0.0982(2) 0.3901(2) 0.39606(16) 0.045 Uani 0.30 1 d PDU B 2 CH34 C 0.1442(2) 0.3802(2) 0.34651(16) 0.043 Uani 0.30 1 d PDU B 2 CH35 C 0.1307(2) 0.3100(2) 0.32734(16) 0.042 Uani 0.30 1 d PDU B 2 CH36 C 0.0848(2) 0.2077(2) 0.37753(16) 0.044 Uani 0.30 1 d PDU B 2 CH37 C 0.1482(2) 0.1679(2) 0.35372(16) 0.049 Uani 0.30 1 d PDU B 2 CH38 C 0.1774(2) 0.1202(2) 0.39504(16) 0.042 Uani 0.30 1 d PDU B 2 CH39 C 0.1317(2) 0.1305(2) 0.44457(15) 0.044 Uani 0.30 1 d PDU B 2 CH40 C 0.0751(2) 0.1848(2) 0.43399(15) 0.049 Uani 0.30 1 d PDU B 2 CH41 C 0.0465(2) 0.3043(2) 0.46058(15) 0.046 Uani 0.30 1 d PDU B 2 CH42 C 0.0576(2) 0.2321(2) 0.47458(16) 0.051 Uani 0.30 1 d PDU B 2 CH43 C 0.0938(2) 0.2268(2) 0.52839(16) 0.049 Uani 0.30 1 d PDU B 2 CH44 C 0.1068(2) 0.2973(2) 0.54703(16) 0.036 Uani 0.30 1 d PDU B 2 CH45 C 0.0779(2) 0.3450(2) 0.50566(16) 0.037 Uani 0.30 1 d PDU B 2 CH46 C 0.1271(2) 0.4293(2) 0.43875(16) 0.044 Uani 0.30 1 d PDU B 2 CH47 C 0.1175(2) 0.4055(2) 0.49507(16) 0.049 Uani 0.30 1 d PDU B 2 CH48 C 0.1882(2) 0.4217(2) 0.52517(16) 0.044 Uani 0.30 1 d PDU B 2 CH49 C 0.24190(19) 0.4568(2) 0.48833(16) 0.039 Uani 0.30 1 d PDU B 2 CH50 C 0.2041(2) 0.4597(2) 0.43474(15) 0.040 Uani 0.30 1 d PDU B 2 CH51 C 0.2176(2) 0.4086(2) 0.34295(17) 0.042 Uani 0.30 1 d PDU B 2 CH52 C 0.2472(2) 0.4509(2) 0.38765(16) 0.039 Uani 0.30 1 d PDU B 2 CH53 C 0.3298(2) 0.4350(2) 0.39121(15) 0.040 Uani 0.30 1 d PDU B 2 CH54 C 0.3502(2) 0.3861(2) 0.34830(15) 0.042 Uani 0.30 1 d PDU B 2 CH55 C 0.2802(2) 0.3696(2) 0.31741(16) 0.042 Uani 0.30 1 d PDU B 2 CH56 C 0.19066(19) 0.2721(2) 0.30497(17) 0.041 Uani 0.30 1 d PDU B 2 CH57 C 0.2674(2) 0.3030(2) 0.29942(17) 0.039 Uani 0.30 1 d PDU B 2 CH58 C 0.32430(19) 0.2492(2) 0.31045(16) 0.037 Uani 0.30 1 d PDU B 2 CH59 C 0.2821(2) 0.1856(2) 0.32171(17) 0.044 Uani 0.30 1 d PDU B 2 CH60 C 0.1991(2) 0.1992(2) 0.31771(17) 0.046 Uani 0.30 1 d PDU B 2 CE01 C 0.5196(2) 0.2780(2) 0.56492(18) 0.035 Uani 0.22 1 d PDU C 3 CE02 C 0.5366(3) 0.2099(3) 0.5928(2) 0.037 Uani 0.22 1 d PDU C 3 CE03 C 0.5959(3) 0.1717(3) 0.5633(2) 0.041 Uani 0.22 1 d PDU C 3 CE04 C 0.6319(3) 0.2188(3) 0.5244(3) 0.035 Uani 0.22 1 d PDU C 3 CE05 C 0.5936(2) 0.2858(3) 0.5282(2) 0.030 Uani 0.22 1 d PDU C 3 CE06 C 0.5196(3) 0.3349(3) 0.60538(19) 0.034 Uani 0.22 1 d PDU C 3 CE07 C 0.5687(3) 0.3960(3) 0.6027(2) 0.036 Uani 0.22 1 d PDU C 3 CE08 C 0.5834(3) 0.4250(3) 0.6567(2) 0.043 Uani 0.22 1 d PDU C 3 CE09 C 0.5478(4) 0.3771(3) 0.6949(2) 0.043 Uani 0.22 1 d PDU C 3 CE10 C 0.5095(4) 0.3227(3) 0.6638(2) 0.041 Uani 0.22 1 d PDU C 3 CE11 C 0.5244(4) 0.1982(3) 0.6479(2) 0.046 Uani 0.22 1 d PDU C 3 CE12 C 0.5081(4) 0.2562(3) 0.6842(2) 0.050 Uani 0.22 1 d PDU C 3 CE13 C 0.5472(4) 0.2399(3) 0.7355(2) 0.045 Uani 0.22 1 d PDU C 3 CE14 C 0.5847(3) 0.1730(3) 0.7302(2) 0.043 Uani 0.22 1 d PDU C 3 CE15 C 0.5695(3) 0.1451(3) 0.6759(2) 0.043 Uani 0.22 1 d PDU C 3 CE16 C 0.6405(3) 0.1232(3) 0.5903(2) 0.042 Uani 0.22 1 d PDU C 3 CE17 C 0.6270(3) 0.1098(3) 0.6482(2) 0.045 Uani 0.22 1 d PDU C 3 CE18 C 0.7018(3) 0.0972(3) 0.6742(2) 0.045 Uani 0.22 1 d PDU C 3 CE19 C 0.7612(3) 0.1030(3) 0.6319(2) 0.041 Uani 0.22 1 d PDU C 3 CE20 C 0.7237(3) 0.1189(3) 0.5798(2) 0.037 Uani 0.22 1 d PDU C 3 CE21 C 0.7108(3) 0.2147(3) 0.5146(3) 0.033 Uani 0.22 1 d PDU C 3 CE22 C 0.7581(3) 0.1638(3) 0.5433(3) 0.038 Uani 0.22 1 d PDU C 3 CE23 C 0.8339(3) 0.1935(3) 0.5559(2) 0.037 Uani 0.22 1 d PDU C 3 CE24 C 0.8306(3) 0.2641(3) 0.5357(3) 0.045 Uani 0.22 1 d PDU C 3 CE25 C 0.7560(3) 0.2778(3) 0.5097(3) 0.040 Uani 0.22 1 d PDU C 3 CE26 C 0.6367(3) 0.3457(3) 0.5235(3) 0.037 Uani 0.22 1 d PDU C 3 CE27 C 0.7205(3) 0.3412(3) 0.5155(3) 0.030 Uani 0.22 1 d PDU C 3 CE28 C 0.7607(3) 0.3961(3) 0.5447(2) 0.033 Uani 0.22 1 d PDU C 3 CE29 C 0.6995(3) 0.4318(3) 0.5747(2) 0.040 Uani 0.22 1 d PDU C 3 CE30 C 0.6239(3) 0.4024(3) 0.5618(2) 0.042 Uani 0.22 1 d PDU C 3 CE31 C 0.8792(3) 0.2753(3) 0.7295(2) 0.046 Uani 0.22 1 d PDU C 3 CE32 C 0.8799(4) 0.3460(3) 0.7091(2) 0.045 Uani 0.22 1 d PDU C 3 CE33 C 0.8194(3) 0.3841(3) 0.7378(2) 0.045 Uani 0.22 1 d PDU C 3 CE34 C 0.7819(3) 0.3374(3) 0.7765(3) 0.047 Uani 0.22 1 d PDU C 3 CE35 C 0.8196(3) 0.2704(3) 0.7715(3) 0.043 Uani 0.22 1 d PDU C 3 CE36 C 0.8934(4) 0.2210(3) 0.6944(2) 0.046 Uani 0.22 1 d PDU C 3 CE37 C 0.8474(3) 0.1580(3) 0.6991(2) 0.040 Uani 0.22 1 d PDU C 3 CE38 C 0.8322(3) 0.1320(3) 0.6441(2) 0.040 Uani 0.22 1 d PDU C 3 CE39 C 0.8693(3) 0.1787(3) 0.6052(2) 0.038 Uani 0.22 1 d PDU C 3 CE40 C 0.9066(4) 0.2339(3) 0.6363(2) 0.044 Uani 0.22 1 d PDU C 3 CE41 C 0.8927(4) 0.3581(3) 0.6540(2) 0.050 Uani 0.22 1 d PDU C 3 CE42 C 0.9049(4) 0.3007(3) 0.6165(2) 0.052 Uani 0.22 1 d PDU C 3 CE43 C 0.8682(3) 0.3159(3) 0.5641(2) 0.044 Uani 0.22 1 d PDU C 3 CE44 C 0.8311(3) 0.3831(3) 0.5700(2) 0.041 Uani 0.22 1 d PDU C 3 CE45 C 0.8459(3) 0.4090(3) 0.6250(2) 0.046 Uani 0.22 1 d PDU C 3 CE46 C 0.7760(3) 0.4332(3) 0.7106(2) 0.048 Uani 0.22 1 d PDU C 3 CE47 C 0.7892(3) 0.4457(3) 0.6524(2) 0.051 Uani 0.22 1 d PDU C 3 CE48 C 0.7142(3) 0.4575(4) 0.6265(2) 0.046 Uani 0.22 1 d PDU C 3 CE49 C 0.6541(3) 0.4549(3) 0.6684(2) 0.046 Uani 0.22 1 d PDU C 3 CE50 C 0.6927(3) 0.4381(3) 0.7200(2) 0.044 Uani 0.22 1 d PDU C 3 CE51 C 0.7028(3) 0.3414(3) 0.7848(3) 0.049 Uani 0.22 1 d PDU C 3 CE52 C 0.6575(3) 0.3947(3) 0.7573(3) 0.049 Uani 0.22 1 d PDU C 3 CE53 C 0.5836(3) 0.3620(3) 0.7441(2) 0.047 Uani 0.22 1 d PDU C 3 CE54 C 0.5829(3) 0.2918(3) 0.7653(3) 0.051 Uani 0.22 1 d PDU C 3 CE55 C 0.6574(3) 0.2786(3) 0.7914(3) 0.053 Uani 0.22 1 d PDU C 3 CE56 C 0.7759(3) 0.2108(3) 0.7757(3) 0.045 Uani 0.22 1 d PDU C 3 CE57 C 0.6929(3) 0.2151(3) 0.7866(3) 0.044 Uani 0.22 1 d PDU C 3 CE58 C 0.6552(3) 0.1604(3) 0.7553(2) 0.039 Uani 0.22 1 d PDU C 3 CE59 C 0.7157(3) 0.1226(3) 0.7262(2) 0.040 Uani 0.22 1 d PDU C 3 CE60 C 0.7909(3) 0.1530(3) 0.7391(2) 0.044 Uani 0.22 1 d PDU C 3 CF01 C 0.4428(2) 0.2781(2) 0.52873(18) 0.035 Uani 0.22 1 d PDU C 3 CF02 C 0.3703(2) 0.2760(3) 0.5636(3) 0.037 Uani 0.22 1 d PDU C 3 CF03 C 0.3328(3) 0.3433(3) 0.5650(3) 0.041 Uani 0.22 1 d PDU C 3 CF04 C 0.3690(3) 0.3862(3) 0.5233(2) 0.035 Uani 0.22 1 d PDU C 3 CF05 C 0.4303(3) 0.3469(3) 0.49645(19) 0.030 Uani 0.22 1 d PDU C 3 CF06 C 0.4425(3) 0.2209(3) 0.48825(19) 0.034 Uani 0.22 1 d PDU C 3 CF07 C 0.4516(4) 0.2281(3) 0.4293(2) 0.036 Uani 0.22 1 d PDU C 3 CF08 C 0.4155(4) 0.1713(3) 0.3997(2) 0.043 Uani 0.22 1 d PDU C 3 CF09 C 0.3784(3) 0.1297(3) 0.4414(2) 0.043 Uani 0.22 1 d PDU C 3 CF10 C 0.3954(3) 0.1595(3) 0.4949(2) 0.041 Uani 0.22 1 d PDU C 3 CF11 C 0.3256(3) 0.2171(3) 0.5698(3) 0.046 Uani 0.22 1 d PDU C 3 CF12 C 0.3407(3) 0.1563(3) 0.5362(2) 0.050 Uani 0.22 1 d PDU C 3 CF13 C 0.2651(3) 0.1255(3) 0.5254(2) 0.045 Uani 0.22 1 d PDU C 3 CF14 C 0.2061(3) 0.1664(3) 0.5531(3) 0.043 Uani 0.22 1 d PDU C 3 CF15 C 0.2432(3) 0.2231(3) 0.5821(3) 0.043 Uani 0.22 1 d PDU C 3 CF16 C 0.2541(3) 0.3490(3) 0.5750(3) 0.042 Uani 0.22 1 d PDU C 3 CF17 C 0.2079(3) 0.2872(3) 0.5842(3) 0.045 Uani 0.22 1 d PDU C 3 CF18 C 0.1324(3) 0.2975(3) 0.5585(3) 0.045 Uani 0.22 1 d PDU C 3 CF19 C 0.1325(3) 0.3658(3) 0.5337(3) 0.041 Uani 0.22 1 d PDU C 3 CF20 C 0.2076(3) 0.3982(3) 0.5440(3) 0.037 Uani 0.22 1 d PDU C 3 CF21 C 0.3248(3) 0.4327(3) 0.4940(2) 0.033 Uani 0.22 1 d PDU C 3 CF22 C 0.2417(3) 0.4388(3) 0.5043(2) 0.038 Uani 0.22 1 d PDU C 3 CF23 C 0.2016(3) 0.4517(3) 0.4526(2) 0.037 Uani 0.22 1 d PDU C 3 CF24 C 0.2620(3) 0.4519(3) 0.4108(2) 0.045 Uani 0.22 1 d PDU C 3 CF25 C 0.3380(3) 0.4411(3) 0.4356(2) 0.040 Uani 0.22 1 d PDU C 3 CF26 C 0.4413(4) 0.3535(3) 0.44055(19) 0.037 Uani 0.22 1 d PDU C 3 CF27 C 0.3931(3) 0.4011(3) 0.4093(2) 0.030 Uani 0.22 1 d PDU C 3 CF28 C 0.3768(3) 0.3737(3) 0.3551(2) 0.033 Uani 0.22 1 d PDU C 3 CF29 C 0.4130(4) 0.3058(3) 0.3543(2) 0.040 Uani 0.22 1 d PDU C 3 CF30 C 0.4531(4) 0.2932(3) 0.4060(2) 0.042 Uani 0.22 1 d PDU C 3 CF31 C 0.0819(4) 0.2709(3) 0.3653(2) 0.046 Uani 0.22 1 d PDU C 3 CF32 C 0.1405(3) 0.2726(3) 0.3222(3) 0.045 Uani 0.22 1 d PDU C 3 CF33 C 0.1775(3) 0.2052(3) 0.3201(3) 0.045 Uani 0.22 1 d PDU C 3 CF34 C 0.1420(3) 0.1616(3) 0.3618(3) 0.047 Uani 0.22 1 d PDU C 3 CF35 C 0.0831(4) 0.2024(3) 0.3897(2) 0.043 Uani 0.22 1 d PDU C 3 CF36 C 0.0697(4) 0.3283(3) 0.3976(2) 0.046 Uani 0.22 1 d PDU C 3 CF37 C 0.0566(4) 0.3207(3) 0.4563(2) 0.040 Uani 0.22 1 d PDU C 3 CF38 C 0.0952(3) 0.3775(3) 0.4845(2) 0.040 Uani 0.22 1 d PDU C 3 CF39 C 0.1310(3) 0.4208(3) 0.4428(2) 0.038 Uani 0.22 1 d PDU C 3 CF40 C 0.1153(3) 0.3905(3) 0.3891(2) 0.044 Uani 0.22 1 d PDU C 3 CF41 C 0.1837(3) 0.3317(3) 0.3142(3) 0.050 Uani 0.22 1 d PDU C 3 CF42 C 0.1722(3) 0.3918(3) 0.3490(3) 0.052 Uani 0.22 1 d PDU C 3 CF43 C 0.2465(3) 0.4250(3) 0.3594(2) 0.044 Uani 0.22 1 d PDU C 3 CF44 C 0.3049(3) 0.3838(3) 0.3312(2) 0.041 Uani 0.22 1 d PDU C 3 CF45 C 0.2667(3) 0.3266(3) 0.3034(3) 0.046 Uani 0.22 1 d PDU C 3 CF46 C 0.2559(3) 0.2001(3) 0.3091(3) 0.048 Uani 0.22 1 d PDU C 3 CF47 C 0.3017(3) 0.2626(3) 0.3012(3) 0.051 Uani 0.22 1 d PDU C 3 CF48 C 0.3772(3) 0.2520(3) 0.3268(3) 0.046 Uani 0.22 1 d PDU C 3 CF49 C 0.3795(3) 0.1827(3) 0.3500(2) 0.046 Uani 0.22 1 d PDU C 3 CF50 C 0.3036(3) 0.1516(3) 0.3398(3) 0.044 Uani 0.22 1 d PDU C 3 CF51 C 0.1875(3) 0.1160(3) 0.3912(2) 0.049 Uani 0.22 1 d PDU C 3 CF52 C 0.2699(3) 0.1098(3) 0.3788(2) 0.049 Uani 0.22 1 d PDU C 3 CF53 C 0.3077(3) 0.0988(3) 0.4316(2) 0.047 Uani 0.22 1 d PDU C 3 CF54 C 0.2493(3) 0.0966(3) 0.4747(2) 0.051 Uani 0.22 1 d PDU C 3 CF55 C 0.1734(3) 0.1066(3) 0.4496(2) 0.053 Uani 0.22 1 d PDU C 3 CF56 C 0.0717(4) 0.1954(3) 0.4454(2) 0.045 Uani 0.22 1 d PDU C 3 CF57 C 0.1178(3) 0.1456(3) 0.4761(2) 0.044 Uani 0.22 1 d PDU C 3 CF58 C 0.1339(3) 0.1757(3) 0.5296(2) 0.039 Uani 0.22 1 d PDU C 3 CF59 C 0.0968(3) 0.2433(3) 0.5314(2) 0.040 Uani 0.22 1 d PDU C 3 CF60 C 0.0572(4) 0.2556(3) 0.4796(2) 0.044 Uani 0.22 1 d PDU C 3 CC01 C 0.5228(3) 0.2721(3) 0.5609(2) 0.036 Uani 0.15 1 d PDU D 4 CC02 C 0.5955(3) 0.2560(3) 0.5286(3) 0.036 Uani 0.15 1 d PDU D 4 CC03 C 0.6395(4) 0.3186(3) 0.5174(3) 0.040 Uani 0.15 1 d PDU D 4 CC04 C 0.6074(4) 0.3735(3) 0.5512(3) 0.046 Uani 0.15 1 d PDU D 4 CC05 C 0.5428(4) 0.3460(3) 0.5829(3) 0.039 Uani 0.15 1 d PDU D 4 CC06 C 0.5157(4) 0.2257(3) 0.6088(2) 0.039 Uani 0.15 1 d PDU D 4 CC07 C 0.5082(4) 0.2482(3) 0.6655(3) 0.039 Uani 0.15 1 d PDU D 4 CC08 C 0.5373(4) 0.1968(3) 0.7037(3) 0.036 Uani 0.15 1 d PDU D 4 CC09 C 0.5698(4) 0.1425(3) 0.6697(3) 0.045 Uani 0.15 1 d PDU D 4 CC10 C 0.5569(4) 0.1604(3) 0.6124(3) 0.034 Uani 0.15 1 d PDU D 4 CC11 C 0.6336(4) 0.1933(3) 0.5316(3) 0.037 Uani 0.15 1 d PDU D 4 CC12 C 0.6116(4) 0.1431(3) 0.5733(3) 0.041 Uani 0.15 1 d PDU D 4 CC13 C 0.6836(4) 0.1096(4) 0.5898(3) 0.037 Uani 0.15 1 d PDU D 4 CC14 C 0.7470(4) 0.1383(4) 0.5576(3) 0.040 Uani 0.15 1 d PDU D 4 CC15 C 0.7164(4) 0.1896(4) 0.5199(3) 0.038 Uani 0.15 1 d PDU D 4 CC16 C 0.7185(3) 0.3155(4) 0.5085(3) 0.043 Uani 0.15 1 d PDU D 4 CC17 C 0.7581(4) 0.2492(4) 0.5097(3) 0.048 Uani 0.15 1 d PDU D 4 CC18 C 0.8341(4) 0.2594(4) 0.5346(3) 0.045 Uani 0.15 1 d PDU D 4 CC19 C 0.8411(4) 0.3324(4) 0.5483(3) 0.039 Uani 0.15 1 d PDU D 4 CC20 C 0.7698(4) 0.3675(4) 0.5321(3) 0.037 Uani 0.15 1 d PDU D 4 CC21 C 0.6560(4) 0.4227(4) 0.5737(3) 0.045 Uani 0.15 1 d PDU D 4 CC22 C 0.7394(4) 0.4193(4) 0.5644(3) 0.045 Uani 0.15 1 d PDU D 4 CC23 C 0.7804(4) 0.4410(4) 0.6138(3) 0.043 Uani 0.15 1 d PDU D 4 CC24 C 0.7200(4) 0.4558(4) 0.6539(3) 0.047 Uani 0.15 1 d PDU D 4 CC25 C 0.6434(4) 0.4456(4) 0.6298(3) 0.048 Uani 0.15 1 d PDU D 4 CC26 C 0.5307(4) 0.3679(3) 0.6361(3) 0.043 Uani 0.15 1 d PDU D 4 CC27 C 0.5841(4) 0.4175(4) 0.6606(3) 0.043 Uani 0.15 1 d PDU D 4 CC28 C 0.5968(4) 0.4026(4) 0.7184(3) 0.039 Uani 0.15 1 d PDU D 4 CC29 C 0.5539(4) 0.3389(4) 0.7281(3) 0.037 Uani 0.15 1 d PDU D 4 CC30 C 0.5128(4) 0.3176(3) 0.6787(3) 0.043 Uani 0.15 1 d PDU D 4 CC31 C 0.8799(4) 0.2753(4) 0.7286(3) 0.045 Uani 0.15 1 d PDU D 4 CC32 C 0.8218(4) 0.2921(4) 0.7699(3) 0.044 Uani 0.15 1 d PDU D 4 CC33 C 0.7773(4) 0.2298(4) 0.7812(3) 0.041 Uani 0.15 1 d PDU D 4 CC34 C 0.8082(4) 0.1743(4) 0.7472(3) 0.045 Uani 0.15 1 d PDU D 4 CC35 C 0.8719(4) 0.2027(4) 0.7150(3) 0.045 Uani 0.15 1 d PDU D 4 CC36 C 0.8991(4) 0.3230(4) 0.6887(3) 0.043 Uani 0.15 1 d PDU D 4 CC37 C 0.9111(4) 0.3001(4) 0.6323(3) 0.041 Uani 0.15 1 d PDU D 4 CC38 C 0.8790(4) 0.3522(4) 0.5957(3) 0.040 Uani 0.15 1 d PDU D 4 CC39 C 0.8474(4) 0.4074(4) 0.6294(3) 0.049 Uani 0.15 1 d PDU D 4 CC40 C 0.8594(4) 0.3893(4) 0.6868(3) 0.042 Uani 0.15 1 d PDU D 4 CC41 C 0.7847(4) 0.3553(4) 0.7683(3) 0.050 Uani 0.15 1 d PDU D 4 CC42 C 0.8029(4) 0.4046(4) 0.7251(3) 0.048 Uani 0.15 1 d PDU D 4 CC43 C 0.7323(4) 0.4405(4) 0.7086(3) 0.039 Uani 0.15 1 d PDU D 4 CC44 C 0.6696(4) 0.4115(4) 0.7412(3) 0.039 Uani 0.15 1 d PDU D 4 CC45 C 0.7014(4) 0.3593(4) 0.7778(3) 0.044 Uani 0.15 1 d PDU D 4 CC46 C 0.6987(4) 0.2338(4) 0.7911(3) 0.039 Uani 0.15 1 d PDU D 4 CC47 C 0.6593(4) 0.3003(4) 0.7889(3) 0.046 Uani 0.15 1 d PDU D 4 CC48 C 0.5835(4) 0.2900(4) 0.7636(3) 0.048 Uani 0.15 1 d PDU D 4 CC49 C 0.5741(4) 0.2169(4) 0.7513(3) 0.039 Uani 0.15 1 d PDU D 4 CC50 C 0.6463(4) 0.1829(4) 0.7673(3) 0.035 Uani 0.15 1 d PDU D 4 CC51 C 0.7584(4) 0.1267(4) 0.7241(3) 0.043 Uani 0.15 1 d PDU D 4 CC52 C 0.6756(4) 0.1297(4) 0.7360(3) 0.043 Uani 0.15 1 d PDU D 4 CC53 C 0.6373(4) 0.1096(4) 0.6851(3) 0.042 Uani 0.15 1 d PDU D 4 CC54 C 0.6956(4) 0.0922(4) 0.6441(3) 0.049 Uani 0.15 1 d PDU D 4 CC55 C 0.7720(4) 0.1020(4) 0.6685(3) 0.047 Uani 0.15 1 d PDU D 4 CC56 C 0.8830(4) 0.1813(4) 0.6616(3) 0.048 Uani 0.15 1 d PDU D 4 CC57 C 0.8321(4) 0.1290(4) 0.6380(3) 0.045 Uani 0.15 1 d PDU D 4 CC58 C 0.8195(4) 0.1473(4) 0.5807(3) 0.039 Uani 0.15 1 d PDU D 4 CC59 C 0.8636(4) 0.2100(4) 0.5696(3) 0.041 Uani 0.15 1 d PDU D 4 CC60 C 0.9040(4) 0.2309(4) 0.6194(3) 0.049 Uani 0.15 1 d PDU D 4 CD01 C 0.4445(3) 0.2743(3) 0.5264(2) 0.036 Uani 0.15 1 d PDU D 4 CD02 C 0.4232(4) 0.2050(3) 0.5024(3) 0.036 Uani 0.15 1 d PDU D 4 CD03 C 0.3601(4) 0.1733(3) 0.5332(3) 0.040 Uani 0.15 1 d PDU D 4 CD04 C 0.3287(4) 0.2250(3) 0.5703(3) 0.046 Uani 0.15 1 d PDU D 4 CD05 C 0.3719(3) 0.2890(3) 0.5633(3) 0.039 Uani 0.15 1 d PDU D 4 CD06 C 0.4464(4) 0.3282(3) 0.4833(2) 0.039 Uani 0.15 1 d PDU D 4 CD07 C 0.4035(4) 0.3928(3) 0.4840(3) 0.039 Uani 0.15 1 d PDU D 4 CD08 C 0.3890(4) 0.4189(3) 0.4291(3) 0.036 Uani 0.15 1 d PDU D 4 CD09 C 0.4194(4) 0.3665(4) 0.3926(3) 0.045 Uani 0.15 1 d PDU D 4 CD10 C 0.4546(4) 0.3120(3) 0.4254(3) 0.034 Uani 0.15 1 d PDU D 4 CD11 C 0.4309(4) 0.1900(3) 0.4471(3) 0.037 Uani 0.15 1 d PDU D 4 CD12 C 0.4504(4) 0.2443(3) 0.4080(3) 0.041 Uani 0.15 1 d PDU D 4 CD13 C 0.4086(4) 0.2273(4) 0.3578(3) 0.037 Uani 0.15 1 d PDU D 4 CD14 C 0.3664(4) 0.1632(4) 0.3665(3) 0.040 Uani 0.15 1 d PDU D 4 CD15 C 0.3808(4) 0.1385(4) 0.4219(3) 0.038 Uani 0.15 1 d PDU D 4 CD16 C 0.3111(4) 0.1258(4) 0.5089(3) 0.043 Uani 0.15 1 d PDU D 4 CD17 C 0.3220(4) 0.1075(4) 0.4516(3) 0.048 Uani 0.15 1 d PDU D 4 CD18 C 0.2456(4) 0.0983(4) 0.4270(3) 0.045 Uani 0.15 1 d PDU D 4 CD19 C 0.1879(4) 0.1107(4) 0.4695(3) 0.039 Uani 0.15 1 d PDU D 4 CD20 C 0.2281(4) 0.1275(4) 0.5206(3) 0.037 Uani 0.15 1 d PDU D 4 CD21 C 0.2501(3) 0.2264(4) 0.5812(3) 0.045 Uani 0.15 1 d PDU D 4 CD22 C 0.1982(4) 0.1767(4) 0.5554(3) 0.045 Uani 0.15 1 d PDU D 4 CD23 C 0.1246(4) 0.2103(4) 0.5425(3) 0.043 Uani 0.15 1 d PDU D 4 CD24 C 0.1337(4) 0.2818(4) 0.5602(3) 0.047 Uani 0.15 1 d PDU D 4 CD25 C 0.2101(4) 0.2924(4) 0.5844(3) 0.048 Uani 0.15 1 d PDU D 4 CD26 C 0.3338(4) 0.3516(3) 0.5653(3) 0.043 Uani 0.15 1 d PDU D 4 CD27 C 0.2503(4) 0.3530(4) 0.5750(3) 0.043 Uani 0.15 1 d PDU D 4 CD28 C 0.2140(4) 0.4081(4) 0.5438(3) 0.039 Uani 0.15 1 d PDU D 4 CD29 C 0.2766(4) 0.4388(4) 0.5120(3) 0.037 Uani 0.15 1 d PDU D 4 CD30 C 0.3500(4) 0.4053(3) 0.5252(3) 0.043 Uani 0.15 1 d PDU D 4 CD31 C 0.0805(4) 0.2838(4) 0.3662(3) 0.045 Uani 0.15 1 d PDU D 4 CD32 C 0.0865(4) 0.3554(4) 0.3839(3) 0.044 Uani 0.15 1 d PDU D 4 CD33 C 0.1484(4) 0.3879(4) 0.3527(3) 0.041 Uani 0.15 1 d PDU D 4 CD34 C 0.1809(4) 0.3365(4) 0.3155(3) 0.045 Uani 0.15 1 d PDU D 4 CD35 C 0.1389(4) 0.2723(4) 0.3241(3) 0.045 Uani 0.15 1 d PDU D 4 CD36 C 0.0639(4) 0.2328(4) 0.4039(3) 0.043 Uani 0.15 1 d PDU D 4 CD37 C 0.1040(4) 0.1666(4) 0.4013(3) 0.041 Uani 0.15 1 d PDU D 4 CD38 C 0.1189(4) 0.1433(4) 0.4571(3) 0.040 Uani 0.15 1 d PDU D 4 CD39 C 0.0871(4) 0.1949(4) 0.4942(3) 0.049 Uani 0.15 1 d PDU D 4 CD40 C 0.0531(4) 0.2502(4) 0.4615(3) 0.042 Uani 0.15 1 d PDU D 4 CD41 C 0.0761(4) 0.3718(4) 0.4385(3) 0.050 Uani 0.15 1 d PDU D 4 CD42 C 0.0606(4) 0.3179(4) 0.4786(3) 0.048 Uani 0.15 1 d PDU D 4 CD43 C 0.0999(4) 0.3342(4) 0.5298(3) 0.039 Uani 0.15 1 d PDU D 4 CD44 C 0.1415(4) 0.3986(4) 0.5207(3) 0.039 Uani 0.15 1 d PDU D 4 CD45 C 0.1271(4) 0.4219(4) 0.4648(3) 0.044 Uani 0.15 1 d PDU D 4 CD46 C 0.1961(4) 0.4360(4) 0.3772(3) 0.039 Uani 0.15 1 d PDU D 4 CD47 C 0.1857(4) 0.4528(4) 0.4350(3) 0.046 Uani 0.15 1 d PDU D 4 CD48 C 0.2622(4) 0.4624(4) 0.4594(3) 0.048 Uani 0.15 1 d PDU D 4 CD49 C 0.3207(4) 0.4527(4) 0.4169(3) 0.039 Uani 0.15 1 d PDU D 4 CD50 C 0.2793(4) 0.4350(4) 0.3666(3) 0.035 Uani 0.15 1 d PDU D 4 CD51 C 0.2599(4) 0.3353(4) 0.3058(3) 0.043 Uani 0.15 1 d PDU D 4 CD52 C 0.3099(4) 0.3871(4) 0.3308(3) 0.043 Uani 0.15 1 d PDU D 4 CD53 C 0.3815(4) 0.3508(4) 0.3444(3) 0.042 Uani 0.15 1 d PDU D 4 CD54 C 0.3758(4) 0.2794(4) 0.3265(3) 0.049 Uani 0.15 1 d PDU D 4 CD55 C 0.2999(4) 0.2693(4) 0.3015(3) 0.047 Uani 0.15 1 d PDU D 4 CD56 C 0.1773(4) 0.2099(4) 0.3221(3) 0.048 Uani 0.15 1 d PDU D 4 CD57 C 0.2601(4) 0.2084(4) 0.3099(3) 0.045 Uani 0.15 1 d PDU D 4 CD58 C 0.2943(4) 0.1535(4) 0.3428(3) 0.039 Uani 0.15 1 d PDU D 4 CD59 C 0.2320(4) 0.1213(4) 0.3742(3) 0.041 Uani 0.15 1 d PDU D 4 CD60 C 0.1590(4) 0.1554(4) 0.3610(3) 0.049 Uani 0.15 1 d PDU D 4 N41 N 0.6716(5) 0.1465(5) 0.3040(3) 0.136(4) Uani 1 1 d DU . . C41 C 0.7188(4) 0.0840(5) 0.3136(4) 0.098(3) Uani 1 1 d DU . . H41A H 0.7235 0.0573 0.2792 0.147 Uiso 1 1 calc R . . H41B H 0.7716 0.0974 0.3258 0.147 Uiso 1 1 calc R . . C42 C 0.5952(4) 0.1166(5) 0.2857(3) 0.102(3) Uani 1 1 d DU . . H42A H 0.6039 0.0865 0.2535 0.153 Uiso 1 1 calc R . . H42B H 0.5602 0.1546 0.2744 0.153 Uiso 1 1 calc R . . C43 C 0.6640(5) 0.1837(4) 0.3492(4) 0.100(3) Uani 1 1 d DU . . H43A H 0.6280 0.2224 0.3418 0.149 Uiso 1 1 calc R . . H43B H 0.7152 0.2037 0.3588 0.149 Uiso 1 1 calc R . . C44 C 0.6814(4) 0.0413(4) 0.3561(3) 0.088(2) Uani 1 1 d DU . . H44A H 0.6655 -0.0032 0.3395 0.132 Uiso 1 1 calc R . . H44B H 0.7199 0.0310 0.3852 0.132 Uiso 1 1 calc R . . C45 C 0.5547(4) 0.0729(5) 0.3332(3) 0.084(2) Uani 1 1 d DU . . H45A H 0.5056 0.0950 0.3451 0.126 Uiso 1 1 calc R . . H45B H 0.5434 0.0253 0.3207 0.126 Uiso 1 1 calc R . . C46 C 0.6326(4) 0.1411(4) 0.4001(3) 0.079(2) Uani 1 1 d DU . . H46A H 0.6724 0.1391 0.4294 0.119 Uiso 1 1 calc R . . H46B H 0.5852 0.1631 0.4152 0.119 Uiso 1 1 calc R . . N42 N 0.6152(3) 0.0726(3) 0.3806(2) 0.083(2) Uani 1 1 d DU . . C47 C 0.5746(6) 0.0313(5) 0.4236(4) 0.162(6) Uani 1 1 d DU . . H47A H 0.5284 0.0564 0.4361 0.242 Uiso 1 1 calc R . . H47B H 0.6097 0.0239 0.4547 0.242 Uiso 1 1 calc R . . H47C H 0.5590 -0.0134 0.4083 0.242 Uiso 1 1 calc R . . N51 N 0.6734(5) 0.5340(4) 0.3947(4) 0.069(3) Uani 0.50 1 d PDU E 1 C51 C 0.7241(5) 0.5251(5) 0.3464(4) 0.057(3) Uani 0.50 1 d PDU E 1 H51A H 0.7266 0.5689 0.3254 0.086 Uiso 0.50 1 calc PR E 1 H51B H 0.7773 0.5130 0.3584 0.086 Uiso 0.50 1 calc PR E 1 C52 C 0.5970(5) 0.5530(4) 0.3690(4) 0.063(3) Uani 0.50 1 d PDU E 1 H52A H 0.6040 0.5944 0.3457 0.094 Uiso 0.50 1 calc PR E 1 H52B H 0.5593 0.5647 0.3982 0.094 Uiso 0.50 1 calc PR E 1 C53 C 0.6683(6) 0.4764(4) 0.4236(3) 0.057(3) Uani 0.50 1 d PDU E 1 H53A H 0.6305 0.4834 0.4537 0.086 Uiso 0.50 1 calc PR E 1 H53B H 0.7195 0.4668 0.4406 0.086 Uiso 0.50 1 calc PR E 1 C54 C 0.6926(5) 0.4698(5) 0.3113(4) 0.063(4) Uani 0.50 1 d PDU E 1 H54A H 0.6777 0.4899 0.2755 0.094 Uiso 0.50 1 calc PR E 1 H54B H 0.7341 0.4354 0.3045 0.094 Uiso 0.50 1 calc PR E 1 C55 C 0.5628(4) 0.4916(5) 0.3326(4) 0.041(3) Uani 0.50 1 d PDU E 1 H55A H 0.5138 0.4739 0.3485 0.062 Uiso 0.50 1 calc PR E 1 H55B H 0.5529 0.5072 0.2946 0.062 Uiso 0.50 1 calc PR E 1 C56 C 0.6426(5) 0.4111(4) 0.3887(4) 0.042(3) Uani 0.50 1 d PDU E 1 H56A H 0.6845 0.3761 0.3883 0.064 Uiso 0.50 1 calc PR E 1 H56B H 0.5954 0.3900 0.4047 0.064 Uiso 0.50 1 calc PR E 1 N52 N 0.6272(4) 0.4353(3) 0.3339(2) 0.048(2) Uani 0.50 1 d PDU E 1 C57 C 0.5924(5) 0.3794(5) 0.2997(4) 0.056(3) Uani 0.50 1 d PDU E 1 H57A H 0.6266 0.3390 0.3000 0.084 Uiso 0.50 1 calc PR E 1 H57B H 0.5861 0.3959 0.2619 0.084 Uiso 0.50 1 calc PR E 1 H57C H 0.5415 0.3666 0.3147 0.084 Uiso 0.50 1 calc PR E 1 N61 N 0.6884(5) 0.4370(5) 0.2964(3) 0.059(3) Uani 0.50 1 d PDU F 2 C61 C 0.6204(5) 0.4767(6) 0.2774(3) 0.065(3) Uani 0.50 1 d PDU F 2 H61A H 0.6373 0.5141 0.2524 0.078 Uiso 0.50 1 calc PR F 2 H61B H 0.5847 0.4460 0.2569 0.078 Uiso 0.50 1 calc PR F 2 C62 C 0.7345(5) 0.4909(6) 0.3266(4) 0.072(4) Uani 0.50 1 d PDU F 2 H62A H 0.7445 0.5305 0.3019 0.086 Uiso 0.50 1 calc PR F 2 H62B H 0.7853 0.4712 0.3375 0.086 Uiso 0.50 1 calc PR F 2 C63 C 0.6677(6) 0.3856(4) 0.3290(4) 0.050(3) Uani 0.50 1 d PDU F 2 H63A H 0.7151 0.3637 0.3440 0.060 Uiso 0.50 1 calc PR F 2 H63B H 0.6399 0.3504 0.3070 0.060 Uiso 0.50 1 calc PR F 2 C64 C 0.5799(7) 0.5063(8) 0.3252(4) 0.149(13) Uani 0.50 1 d PDU F 2 H64A H 0.5844 0.5572 0.3237 0.179 Uiso 0.50 1 calc PR F 2 H64B H 0.5240 0.4945 0.3227 0.179 Uiso 0.50 1 calc PR F 2 C65 C 0.6902(6) 0.5176(7) 0.3800(5) 0.078(5) Uani 0.50 1 d PDU F 2 H65A H 0.7179 0.5033 0.4138 0.094 Uiso 0.50 1 calc PR F 2 H65B H 0.6855 0.5686 0.3797 0.094 Uiso 0.50 1 calc PR F 2 C66 C 0.6136(8) 0.4087(4) 0.3784(5) 0.095(7) Uani 0.50 1 d PDU F 2 H66A H 0.5613 0.3881 0.3745 0.114 Uiso 0.50 1 calc PR F 2 H66B H 0.6361 0.3934 0.4138 0.114 Uiso 0.50 1 calc PR F 2 N62 N 0.6089(3) 0.4829(3) 0.3765(2) 0.0195(13) Uani 0.50 1 d PDU F 2 C67 C 0.5692(5) 0.5106(5) 0.4263(3) 0.047(2) Uani 0.50 1 d PDU F 2 H67A H 0.5897 0.4876 0.4590 0.070 Uiso 0.50 1 calc PR F 2 H67B H 0.5132 0.5020 0.4235 0.070 Uiso 0.50 1 calc PR F 2 H67C H 0.5785 0.5604 0.4290 0.070 Uiso 0.50 1 calc PR F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0451(8) 0.0701(11) 0.0299(8) -0.0070(7) 0.0008(6) 0.0004(7) S2 0.0445(7) 0.0555(10) 0.0389(9) 0.0000(7) 0.0072(6) 0.0022(6) S3 0.0541(9) 0.0636(11) 0.0316(9) -0.0003(7) -0.0050(6) 0.0009(7) S4 0.0392(7) 0.0522(9) 0.0370(8) 0.0025(7) 0.0080(5) -0.0016(6) S5 0.0942(13) 0.0616(11) 0.0402(10) -0.0124(8) 0.0213(9) -0.0215(10) S6 0.0638(9) 0.0449(9) 0.0447(10) 0.0020(7) 0.0124(7) -0.0100(7) S7 0.0890(12) 0.0494(10) 0.0528(12) 0.0165(8) 0.0160(9) -0.0023(9) S8 0.0591(8) 0.0405(8) 0.0417(10) 0.0010(6) 0.0088(6) 0.0118(6) C1 0.036(3) 0.048(3) 0.033(3) 0.006(2) 0.006(2) 0.005(2) C2 0.032(3) 0.053(3) 0.041(3) 0.003(2) -0.008(2) -0.005(2) C3 0.039(3) 0.088(5) 0.034(3) -0.017(3) 0.010(2) -0.025(3) C4 0.057(3) 0.054(3) 0.039(3) -0.018(3) 0.028(3) -0.027(3) C5 0.051(3) 0.028(2) 0.034(3) 0.005(2) -0.005(2) 0.000(2) C6 0.024(2) 0.028(2) 0.051(4) -0.002(2) -0.012(2) -0.0037(17) C7 0.057(3) 0.035(3) 0.046(3) -0.008(2) 0.026(3) -0.013(2) C8 0.052(3) 0.041(3) 0.035(3) 0.007(2) 0.007(2) -0.016(2) C9 0.052(4) 0.069(5) 0.086(6) 0.027(4) -0.030(4) -0.011(3) C10 0.050(3) 0.043(4) 0.089(6) 0.023(3) -0.006(3) 0.005(3) CA01 0.025 0.040 0.025 0.003 -0.001 -0.003 CA02 0.025 0.041 0.027 0.002 -0.007 -0.002 CA03 0.027 0.032 0.030 -0.007 -0.020 -0.008 CA04 0.044 0.038 0.041 -0.004 -0.007 -0.009 CA05 0.029 0.050 0.030 0.005 0.000 0.000 CA06 0.036 0.039 0.041 0.002 -0.012 0.001 CA07 0.045 0.035 0.041 0.006 -0.011 0.001 CA08 0.038 0.027 0.048 -0.001 -0.004 0.010 CA09 0.038 0.013 0.045 0.004 -0.009 0.011 CA10 0.038 0.037 0.042 0.002 -0.011 0.001 CA11 0.023 0.048 0.022 0.005 -0.004 -0.001 CA12 0.037 0.042 0.045 0.009 -0.004 0.004 CA13 0.041 0.041 0.037 0.003 0.009 -0.006 CA14 0.022 0.045 0.016 0.000 0.001 -0.012 CA15 0.019 0.041 0.024 0.001 -0.007 -0.008 CA16 0.036 0.032 0.038 -0.002 -0.010 -0.002 CA17 0.032 0.039 0.028 -0.001 -0.017 -0.006 CA18 0.034 0.047 0.037 0.007 -0.020 -0.006 CA19 0.046 0.032 0.049 0.008 -0.015 -0.001 CA20 0.040 0.032 0.041 0.002 -0.008 0.003 CA21 0.055 0.024 0.042 -0.001 0.005 -0.006 CA22 0.057 0.016 0.049 0.001 0.005 -0.002 CA23 0.059 0.024 0.045 0.004 0.008 0.003 CA24 0.055 0.028 0.042 0.003 0.010 -0.003 CA25 0.053 0.047 0.038 0.005 0.012 -0.002 CA26 0.031 0.052 0.028 0.004 0.004 -0.003 CA27 0.029 0.050 0.020 0.004 0.007 -0.008 CA28 0.037 0.050 0.028 0.004 0.002 -0.008 CA29 0.050 0.046 0.030 0.002 0.003 -0.003 CA30 0.046 0.049 0.036 0.006 -0.004 0.000 CA31 0.026 0.059 0.046 0.002 -0.017 -0.003 CA32 0.025 0.057 0.045 0.001 -0.022 -0.003 CA33 0.039 0.049 0.047 -0.005 -0.020 -0.010 CA34 0.040 0.053 0.049 -0.003 -0.018 -0.007 CA35 0.028 0.058 0.044 -0.001 -0.018 -0.006 CA36 0.040 0.055 0.048 0.008 -0.011 0.003 CA37 0.037 0.051 0.048 0.007 -0.019 0.005 CA38 0.046 0.042 0.047 0.007 -0.013 0.005 CA39 0.050 0.020 0.057 0.008 -0.002 0.023 CA40 0.040 0.048 0.051 0.009 -0.008 0.012 CA41 0.031 0.057 0.046 0.000 -0.015 -0.003 CA42 0.045 0.050 0.047 0.005 -0.005 0.006 CA43 0.050 0.039 0.029 0.005 0.015 -0.005 CA44 0.032 0.039 0.016 0.000 0.009 -0.010 CA45 0.038 0.039 0.029 -0.006 0.003 -0.006 CA46 0.047 0.030 0.043 -0.007 -0.004 -0.005 CA47 0.048 0.036 0.038 -0.004 -0.002 -0.002 CA48 0.041 0.053 0.040 -0.002 0.003 -0.002 CA49 0.048 0.026 0.046 -0.007 -0.005 0.003 CA50 0.048 0.017 0.047 -0.005 -0.007 -0.006 CA51 0.045 0.039 0.049 -0.001 -0.010 -0.008 CA52 0.044 0.023 0.047 -0.006 -0.008 -0.006 CA53 0.042 0.027 0.045 0.002 -0.003 -0.002 CA54 0.046 0.037 0.037 0.005 0.004 -0.002 CA55 0.049 0.053 0.044 0.005 0.000 0.003 CA56 0.026 0.059 0.042 0.001 -0.014 -0.003 CA57 0.026 0.049 0.035 0.000 -0.007 -0.011 CA58 0.022 0.060 0.022 0.003 -0.003 -0.012 CA59 0.037 0.054 0.034 0.003 -0.009 -0.011 CA60 0.031 0.057 0.041 0.003 -0.017 -0.003 CB01 0.025 0.040 0.025 0.003 -0.001 -0.003 CB02 0.025 0.041 0.027 0.002 -0.007 -0.002 CB03 0.027 0.032 0.030 -0.007 -0.020 -0.008 CB04 0.044 0.038 0.041 -0.004 -0.007 -0.009 CB05 0.029 0.050 0.030 0.005 0.000 0.000 CB06 0.036 0.039 0.041 0.002 -0.012 0.001 CB07 0.045 0.035 0.041 0.006 -0.011 0.001 CB08 0.038 0.027 0.048 -0.001 -0.004 0.010 CB09 0.038 0.013 0.045 0.004 -0.009 0.011 CB10 0.038 0.037 0.042 0.002 -0.011 0.001 CB11 0.023 0.048 0.022 0.005 -0.004 -0.001 CB12 0.037 0.042 0.045 0.009 -0.004 0.004 CB13 0.041 0.041 0.037 0.003 0.009 -0.006 CB14 0.022 0.045 0.016 0.000 0.001 -0.012 CB15 0.019 0.041 0.024 0.001 -0.007 -0.008 CB16 0.036 0.032 0.038 -0.002 -0.010 -0.002 CB17 0.032 0.039 0.028 -0.001 -0.017 -0.006 CB18 0.034 0.047 0.037 0.007 -0.020 -0.006 CB19 0.046 0.032 0.049 0.008 -0.015 -0.001 CB20 0.040 0.032 0.041 0.002 -0.008 0.003 CB21 0.055 0.024 0.042 -0.001 0.005 -0.006 CB22 0.057 0.016 0.049 0.001 0.005 -0.002 CB23 0.059 0.024 0.045 0.004 0.008 0.003 CB24 0.055 0.028 0.042 0.003 0.010 -0.003 CB25 0.053 0.047 0.038 0.005 0.012 -0.002 CB26 0.031 0.052 0.028 0.004 0.004 -0.003 CB27 0.029 0.050 0.020 0.004 0.007 -0.008 CB28 0.037 0.050 0.028 0.004 0.002 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-0.009 -0.008 CC11 0.034 0.036 0.041 -0.007 0.002 0.000 CC12 0.037 0.043 0.043 0.002 -0.001 0.001 CC13 0.043 0.032 0.037 -0.017 0.008 0.017 CC14 0.048 0.034 0.039 -0.020 0.008 0.013 CC15 0.037 0.037 0.041 -0.016 0.006 0.005 CC16 0.039 0.048 0.042 0.011 0.000 -0.009 CC17 0.041 0.050 0.053 -0.007 0.006 -0.005 CC18 0.043 0.045 0.046 -0.001 0.003 -0.003 CC19 0.039 0.040 0.038 0.017 0.000 -0.012 CC20 0.040 0.039 0.031 0.020 0.004 -0.010 CC21 0.054 0.041 0.041 0.008 0.006 -0.002 CC22 0.055 0.044 0.037 0.015 0.007 -0.004 CC23 0.051 0.040 0.038 0.016 0.009 -0.009 CC24 0.051 0.045 0.044 0.006 0.004 -0.005 CC25 0.050 0.048 0.045 0.001 0.003 0.004 CC26 0.044 0.043 0.042 -0.005 -0.004 0.006 CC27 0.046 0.039 0.044 -0.011 0.005 0.006 CC28 0.045 0.034 0.038 -0.012 0.003 0.012 CC29 0.045 0.030 0.037 -0.015 0.007 0.013 CC30 0.038 0.046 0.046 -0.001 -0.004 0.001 CC31 0.029 0.057 0.049 -0.006 -0.016 -0.001 CC32 0.032 0.054 0.046 0.000 -0.015 0.001 CC33 0.036 0.049 0.037 0.015 -0.019 0.010 CC34 0.047 0.050 0.037 0.015 -0.014 0.009 CC35 0.037 0.055 0.044 -0.001 -0.015 0.002 CC36 0.017 0.056 0.055 -0.008 -0.013 -0.010 CC37 0.018 0.052 0.053 -0.003 -0.014 -0.015 CC38 0.021 0.047 0.053 0.005 0.001 -0.023 CC39 0.044 0.047 0.056 0.004 0.002 -0.015 CC40 0.013 0.056 0.056 -0.004 -0.011 -0.013 CC41 0.050 0.051 0.050 -0.002 -0.003 0.006 CC42 0.043 0.051 0.049 -0.003 -0.004 0.003 CC43 0.043 0.036 0.038 -0.011 0.010 0.009 CC44 0.047 0.032 0.039 -0.009 0.010 0.009 CC45 0.056 0.036 0.041 -0.007 0.008 0.013 CC46 0.041 0.039 0.036 0.022 -0.007 0.003 CC47 0.049 0.042 0.046 0.001 0.002 0.010 CC48 0.051 0.046 0.046 -0.003 -0.002 0.015 CC49 0.043 0.042 0.033 0.023 -0.006 0.000 CC50 0.042 0.030 0.034 0.021 0.000 -0.002 CC51 0.053 0.041 0.035 0.017 0.001 0.002 CC52 0.053 0.040 0.037 0.021 0.005 -0.002 CC53 0.052 0.038 0.038 0.019 0.004 -0.003 CC54 0.053 0.049 0.045 0.001 -0.002 0.006 CC55 0.052 0.045 0.043 0.003 0.001 0.005 CC56 0.044 0.053 0.047 -0.002 -0.006 0.003 CC57 0.050 0.039 0.044 -0.007 0.005 0.008 CC58 0.048 0.031 0.038 -0.015 0.009 0.012 CC59 0.051 0.034 0.038 -0.015 0.013 0.012 CC60 0.043 0.053 0.051 -0.004 -0.002 -0.001 CD01 0.032 0.039 0.037 -0.003 -0.008 0.001 CD02 0.030 0.040 0.037 -0.002 -0.009 0.000 CD03 0.039 0.042 0.040 0.007 -0.006 -0.002 CD04 0.053 0.041 0.044 0.009 0.001 0.000 CD05 0.035 0.041 0.039 -0.003 -0.009 0.002 CD06 0.033 0.043 0.041 0.001 -0.007 -0.002 CD07 0.028 0.048 0.040 0.001 -0.006 -0.006 CD08 0.023 0.042 0.044 0.012 -0.002 -0.013 CD09 0.046 0.043 0.044 0.013 0.003 -0.006 CD10 0.016 0.044 0.043 0.001 -0.009 -0.008 CD11 0.034 0.036 0.041 -0.007 0.002 0.000 CD12 0.037 0.043 0.043 0.002 -0.001 0.001 CD13 0.043 0.032 0.037 -0.017 0.008 0.017 CD14 0.048 0.034 0.039 -0.020 0.008 0.013 CD15 0.037 0.037 0.041 -0.016 0.006 0.005 CD16 0.039 0.048 0.042 0.011 0.000 -0.009 CD17 0.041 0.050 0.053 -0.007 0.006 -0.005 CD18 0.043 0.045 0.046 -0.001 0.003 -0.003 CD19 0.039 0.040 0.038 0.017 0.000 -0.012 CD20 0.040 0.039 0.031 0.020 0.004 -0.010 CD21 0.054 0.041 0.041 0.008 0.006 -0.002 CD22 0.055 0.044 0.037 0.015 0.007 -0.004 CD23 0.051 0.040 0.038 0.016 0.009 -0.009 CD24 0.051 0.045 0.044 0.006 0.004 -0.005 CD25 0.050 0.048 0.045 0.001 0.003 0.004 CD26 0.044 0.043 0.042 -0.005 -0.004 0.006 CD27 0.046 0.039 0.044 -0.011 0.005 0.006 CD28 0.045 0.034 0.038 -0.012 0.003 0.012 CD29 0.045 0.030 0.037 -0.015 0.007 0.013 CD30 0.038 0.046 0.046 -0.001 -0.004 0.001 CD31 0.029 0.057 0.049 -0.006 -0.016 -0.001 CD32 0.032 0.054 0.046 0.000 -0.015 0.001 CD33 0.036 0.049 0.037 0.015 -0.019 0.010 CD34 0.047 0.050 0.037 0.015 -0.014 0.009 CD35 0.037 0.055 0.044 -0.001 -0.015 0.002 CD36 0.017 0.056 0.055 -0.008 -0.013 -0.010 CD37 0.018 0.052 0.053 -0.003 -0.014 -0.015 CD38 0.021 0.047 0.053 0.005 0.001 -0.023 CD39 0.044 0.047 0.056 0.004 0.002 -0.015 CD40 0.013 0.056 0.056 -0.004 -0.011 -0.013 CD41 0.050 0.051 0.050 -0.002 -0.003 0.006 CD42 0.043 0.051 0.049 -0.003 -0.004 0.003 CD43 0.043 0.036 0.038 -0.011 0.010 0.009 CD44 0.047 0.032 0.039 -0.009 0.010 0.009 CD45 0.056 0.036 0.041 -0.007 0.008 0.013 CD46 0.041 0.039 0.036 0.022 -0.007 0.003 CD47 0.049 0.042 0.046 0.001 0.002 0.010 CD48 0.051 0.046 0.046 -0.003 -0.002 0.015 CD49 0.043 0.042 0.033 0.023 -0.006 0.000 CD50 0.042 0.030 0.034 0.021 0.000 -0.002 CD51 0.053 0.041 0.035 0.017 0.001 0.002 CD52 0.053 0.040 0.037 0.021 0.005 -0.002 CD53 0.052 0.038 0.038 0.019 0.004 -0.003 CD54 0.053 0.049 0.045 0.001 -0.002 0.006 CD55 0.052 0.045 0.043 0.003 0.001 0.005 CD56 0.044 0.053 0.047 -0.002 -0.006 0.003 CD57 0.050 0.039 0.044 -0.007 0.005 0.008 CD58 0.048 0.031 0.038 -0.015 0.009 0.012 CD59 0.051 0.034 0.038 -0.015 0.013 0.012 CD60 0.043 0.053 0.051 -0.004 -0.002 -0.001 N41 0.118(6) 0.164(7) 0.127(6) 0.032(6) 0.006(5) -0.028(5) C41 0.081(5) 0.118(6) 0.095(6) -0.016(5) 0.047(4) -0.009(4) C42 0.082(4) 0.128(6) 0.097(5) 0.036(5) -0.028(4) -0.023(4) C43 0.086(5) 0.083(5) 0.130(7) -0.002(5) -0.023(5) 0.004(4) C44 0.057(4) 0.095(5) 0.111(6) -0.026(4) 0.000(4) 0.005(3) C45 0.074(4) 0.114(6) 0.064(5) -0.006(4) -0.018(3) -0.025(4) C46 0.080(4) 0.089(5) 0.068(4) -0.035(4) -0.027(3) 0.023(4) N42 0.069(3) 0.071(4) 0.108(5) 0.028(4) -0.002(3) 0.011(3) C47 0.152(8) 0.174(9) 0.158(8) 0.012(7) 0.019(7) 0.006(7) N51 0.075(6) 0.071(6) 0.059(6) -0.010(5) -0.022(5) -0.004(5) C51 0.054(5) 0.057(6) 0.060(6) 0.000(5) -0.002(5) 0.006(4) C52 0.053(5) 0.062(6) 0.074(6) -0.003(5) -0.006(5) 0.015(4) C53 0.072(6) 0.045(5) 0.055(6) 0.002(4) -0.013(5) 0.009(4) C54 0.052(6) 0.065(6) 0.072(7) 0.006(5) 0.016(5) -0.027(5) C55 0.029(4) 0.066(5) 0.028(5) 0.009(4) 0.007(3) 0.033(4) C56 0.043(5) 0.024(4) 0.061(6) 0.022(4) -0.001(4) 0.007(3) N52 0.059(4) 0.056(4) 0.031(4) -0.024(4) 0.011(3) -0.009(4) C57 0.055(5) 0.068(6) 0.044(5) -0.011(4) 0.000(4) -0.024(4) N61 0.058(5) 0.080(6) 0.040(5) -0.009(5) -0.010(4) 0.017(5) C61 0.043(5) 0.089(7) 0.063(6) -0.007(5) 0.006(4) 0.018(5) C62 0.057(6) 0.088(7) 0.070(7) 0.019(6) -0.015(5) 0.024(6) C63 0.044(5) 0.059(5) 0.048(5) -0.023(5) -0.006(4) 0.014(4) C64 0.149(15) 0.155(15) 0.145(15) -0.006(8) -0.006(8) 0.010(8) C65 0.058(6) 0.088(7) 0.090(8) -0.015(6) 0.020(6) -0.054(6) C66 0.093(9) 0.092(9) 0.100(9) 0.024(7) -0.004(7) -0.004(7) N62 0.022(3) 0.020(3) 0.017(3) 0.000(2) 0.003(2) -0.010(2) C67 0.032(4) 0.082(6) 0.026(4) -0.025(4) -0.004(3) -0.001(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 S1 C1 1.746(6) . ? S1 C3 1.759(8) . ? S2 C4 1.698(7) . ? S2 C1 1.699(6) . ? S3 C2 1.780(6) . ? S3 C5 1.799(6) . ? S4 C6 1.819(5) . ? S4 C2 1.831(7) . ? S5 C3 1.698(8) . ? S5 C7 1.836(6) . ? S6 C8 1.756(7) . ? S6 C4 1.809(8) . ? S7 C9 1.747(10) . ? S7 C5 1.780(6) . ? S8 C6 1.766(6) . ? S8 C10 1.839(7) . ? C1 C2 1.341(7) . ? C3 C4 1.401(9) . ? C5 C6 1.248(9) . ? C7 C8 1.483(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.525(11) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? CA01 CA06 1.4820(18) . ? CA01 CA02 1.5112(18) . ? CA01 CA05 1.5630(18) . ? CA01 CB01 1.589(2) . ? CA02 CA11 1.3808(14) . ? CA02 CA03 1.4547(14) . ? CA03 CA16 1.3808(13) . ? CA03 CA04 1.4538(14) . ? CA04 CA21 1.3805(13) . ? CA04 CA05 1.4567(14) . ? CA05 CA26 1.3802(14) . ? CA06 CA10 1.4535(15) . ? CA06 CA07 1.4545(15) . ? CA07 CA30 1.3827(13) . ? CA07 CA08 1.4542(14) . ? CA08 CA49 1.3789(13) . ? CA08 CA09 1.4515(14) . ? CA09 CA53 1.3798(13) . ? CA09 CA10 1.4555(14) . ? CA10 CA12 1.3810(13) . ? CA11 CA15 1.4559(14) . ? CA11 CA12 1.4573(14) . ? CA12 CA13 1.4549(14) . ? CA13 CA54 1.3829(13) . ? CA13 CA14 1.4543(14) . ? CA14 CA58 1.3805(13) . ? CA14 CA15 1.4537(14) . ? CA15 CA17 1.3814(13) . ? CA16 CA17 1.4546(14) . ? CA16 CA20 1.4561(14) . ? CA17 CA18 1.4557(14) . ? CA18 CA59 1.3804(13) . ? CA18 CA19 1.4563(14) . ? CA19 CA38 1.3798(13) . ? CA19 CA20 1.4574(14) . ? CA20 CA22 1.3788(13) . ? CA21 CA25 1.4541(14) . ? CA21 CA22 1.4563(14) . ? CA22 CA23 1.4571(14) . ? CA23 CA39 1.3788(13) . ? CA23 CA24 1.4566(14) . ? CA24 CA43 1.3816(13) . ? CA24 CA25 1.4563(14) . ? CA25 CA27 1.3810(13) . ? CA26 CA30 1.4556(14) . ? CA26 CA27 1.4556(14) . ? CA27 CA28 1.4536(14) . ? CA28 CA44 1.3814(13) . ? CA28 CA29 1.4565(14) . ? CA29 CA48 1.3808(13) . ? CA29 CA30 1.4565(14) . ? CA31 CA36 1.3797(13) . ? CA31 CA35 1.4520(15) . ? CA31 CA32 1.4561(14) . ? CA32 CA41 1.3808(13) . ? CA32 CA33 1.4549(14) . ? CA33 CA46 1.3796(13) . ? CA33 CA34 1.4559(14) . ? CA34 CA51 1.3806(13) . ? CA34 CA35 1.4554(14) . ? CA35 CA56 1.3796(14) . ? CA36 CA40 1.4555(14) . ? CA36 CA37 1.4575(14) . ? CA37 CA60 1.3811(13) . ? CA37 CA38 1.4553(14) . ? CA38 CA39 1.4551(14) . ? CA39 CA40 1.4567(14) . ? CA40 CA42 1.3808(13) . ? CA41 CA42 1.4541(14) . ? CA41 CA45 1.4557(14) . ? CA42 CA43 1.4557(14) . ? CA43 CA44 1.4549(14) . ? CA44 CA45 1.4543(14) . ? CA45 CA47 1.3805(13) . ? CA46 CA50 1.4556(14) . ? CA46 CA47 1.4560(14) . ? CA47 CA48 1.4558(14) . ? CA48 CA49 1.4566(14) . ? CA49 CA50 1.4585(14) . ? CA50 CA52 1.3787(13) . ? CA51 CA55 1.4557(14) . ? CA51 CA52 1.4563(14) . ? CA52 CA53 1.4574(14) . ? CA53 CA54 1.4548(14) . ? CA54 CA55 1.4554(14) . ? CA55 CA57 1.3797(13) . ? CA56 CA60 1.4535(14) . ? CA56 CA57 1.4558(14) . ? CA57 CA58 1.4565(14) . ? CA58 CA59 1.4563(14) . ? CA59 CA60 1.4563(14) . ? CB01 CB06 1.4828(19) . ? CB01 CB02 1.5119(19) . ? CB01 CB05 1.5637(19) . ? CB02 CB11 1.3809(18) . ? CB02 CB03 1.4535(18) . ? CB03 CB16 1.3812(18) . ? CB03 CB04 1.4527(18) . ? CB04 CB21 1.3796(18) . ? CB04 CB05 1.4565(18) . ? CB05 CB26 1.3812(18) . ? CB06 CB10 1.4528(18) . ? CB06 CB07 1.4550(18) . ? CB07 CB30 1.3830(18) . ? CB07 CB08 1.4542(18) . ? CB08 CB49 1.3779(18) . ? CB08 CB09 1.4483(18) . ? CB09 CB53 1.3784(18) . ? CB09 CB10 1.4559(18) . ? CB10 CB12 1.3804(18) . ? CB11 CB15 1.4552(18) . ? CB11 CB12 1.4582(18) . ? CB12 CB13 1.4550(18) . ? CB13 CB54 1.3844(18) . ? CB13 CB14 1.4546(18) . ? CB14 CB58 1.3808(18) . ? CB14 CB15 1.4529(18) . ? CB15 CB17 1.3821(18) . ? CB16 CB17 1.4548(18) . ? CB16 CB20 1.4564(18) . ? CB17 CB18 1.4555(18) . ? CB18 CB59 1.3808(18) . ? CB18 CB19 1.4559(18) . ? CB19 CB38 1.3794(18) . ? CB19 CB20 1.4585(18) . ? CB20 CB22 1.3786(18) . ? CB21 CB25 1.4533(18) . ? CB21 CB22 1.4564(18) . ? CB22 CB23 1.4578(18) . ? CB23 CB39 1.3769(18) . ? CB23 CB24 1.4575(18) . ? CB24 CB43 1.3828(18) . ? CB24 CB25 1.4563(18) . ? CB25 CB27 1.3813(18) . ? CB26 CB30 1.4552(18) . ? CB26 CB27 1.4562(18) . ? CB27 CB28 1.4521(18) . ? CB28 CB44 1.3819(18) . ? CB28 CB29 1.4563(18) . ? CB29 CB48 1.3823(18) . ? CB29 CB30 1.4575(18) . ? CB31 CB36 1.3794(18) . ? CB31 CB35 1.4524(18) . ? CB31 CB32 1.4562(18) . ? CB32 CB41 1.3801(18) . ? CB32 CB33 1.4542(18) . ? CB33 CB46 1.3794(18) . ? CB33 CB34 1.4563(18) . ? CB34 CB51 1.3817(18) . ? CB34 CB35 1.4541(18) . ? CB35 CB56 1.3790(18) . ? CB36 CB40 1.4551(18) . ? CB36 CB37 1.4571(18) . ? CB37 CB60 1.3815(18) . ? CB37 CB38 1.4557(18) . ? CB38 CB39 1.4542(18) . ? CB39 CB40 1.4573(18) . ? CB40 CB42 1.3817(18) . ? CB41 CB42 1.4531(18) . ? CB41 CB45 1.4564(18) . ? CB42 CB43 1.4550(18) . ? CB43 CB44 1.4560(18) . ? CB44 CB45 1.4550(18) . ? CB45 CB47 1.3800(18) . ? CB46 CB50 1.4555(18) . ? CB46 CB47 1.4568(18) . ? CB47 CB48 1.4558(18) . ? CB48 CB49 1.4571(18) . ? CB49 CB50 1.4601(18) . ? CB50 CB52 1.3773(18) . ? CB51 CB52 1.4554(18) . ? CB51 CB55 1.4558(18) . ? CB52 CB53 1.4571(18) . ? CB53 CB54 1.4549(18) . ? CB54 CB55 1.4560(18) . ? CB55 CB57 1.3793(18) . ? CB56 CB60 1.4531(18) . ? CB56 CB57 1.4560(18) . ? CB57 CB58 1.4553(18) . ? CB58 CB59 1.4569(18) . ? CB59 CB60 1.4563(18) . ? CG01 CG06 1.483(2) . ? CG01 CG02 1.511(2) . ? CG01 CG05 1.564(2) . ? CG01 CH01 1.590(3) . ? CG02 CG11 1.381(2) . ? CG02 CG03 1.455(2) . ? CG03 CG16 1.381(2) . ? CG03 CG04 1.453(2) . ? CG04 CG21 1.380(2) . ? CG04 CG05 1.456(2) . ? CG05 CG26 1.379(2) . ? CG06 CG10 1.454(2) . ? CG06 CG07 1.455(2) . ? CG07 CG30 1.383(2) . ? CG07 CG08 1.455(2) . ? CG08 CG49 1.378(2) . ? CG08 CG09 1.449(2) . ? CG09 CG53 1.379(2) . ? CG09 CG10 1.455(2) . ? CG10 CG12 1.380(2) . ? CG11 CG15 1.454(2) . ? CG11 CG12 1.458(2) . ? CG12 CG13 1.456(2) . ? CG13 CG54 1.385(2) . ? CG13 CG14 1.454(2) . ? CG14 CG58 1.380(2) . ? CG14 CG15 1.453(2) . ? CG15 CG17 1.382(2) . ? CG16 CG17 1.454(2) . ? CG16 CG20 1.456(2) . ? CG17 CG18 1.456(2) . ? CG18 CG59 1.381(2) . ? CG18 CG19 1.456(2) . ? CG19 CG38 1.379(2) . ? CG19 CG20 1.458(2) . ? CG20 CG22 1.378(2) . ? CG21 CG25 1.453(2) . ? CG21 CG22 1.457(2) . ? CG22 CG23 1.458(2) . ? CG23 CG39 1.378(2) . ? CG23 CG24 1.458(2) . ? CG24 CG43 1.382(2) . ? CG24 CG25 1.456(2) . ? CG25 CG27 1.381(2) . ? CG26 CG30 1.456(2) . ? CG26 CG27 1.456(2) . ? CG27 CG28 1.452(2) . ? CG28 CG44 1.382(2) . ? CG28 CG29 1.457(2) . ? CG29 CG48 1.382(2) . ? CG29 CG30 1.457(2) . ? CG31 CG36 1.380(2) . ? CG31 CG35 1.452(2) . ? CG31 CG32 1.456(2) . ? CG32 CG41 1.380(2) . ? CG32 CG33 1.455(2) . ? CG33 CG46 1.379(2) . ? CG33 CG34 1.456(2) . ? CG34 CG51 1.382(2) . ? CG34 CG35 1.455(2) . ? CG35 CG56 1.380(2) . ? CG36 CG40 1.456(2) . ? CG36 CG37 1.457(2) . ? CG37 CG60 1.381(2) . ? CG37 CG38 1.455(2) . ? CG38 CG39 1.454(2) . ? CG39 CG40 1.457(2) . ? CG40 CG42 1.381(2) . ? CG41 CG42 1.453(2) . ? CG41 CG45 1.455(2) . ? CG42 CG43 1.456(2) . ? CG43 CG44 1.455(2) . ? CG44 CG45 1.456(2) . ? CG45 CG47 1.381(2) . ? CG46 CG50 1.456(2) . ? CG46 CG47 1.457(2) . ? CG47 CG48 1.455(2) . ? CG48 CG49 1.456(2) . ? CG49 CG50 1.461(2) . ? CG50 CG52 1.378(2) . ? CG51 CG52 1.455(2) . ? CG51 CG55 1.456(2) . ? CG52 CG53 1.457(2) . ? CG53 CG54 1.455(2) . ? CG54 CG55 1.457(2) . ? CG55 CG57 1.380(2) . ? CG56 CG60 1.453(2) . ? CG56 CG57 1.456(2) . ? CG57 CG58 1.455(2) . ? CG58 CG59 1.456(2) . ? CG59 CG60 1.457(2) . ? CH01 CH06 1.484(2) . ? CH01 CH02 1.510(2) . ? CH01 CH05 1.564(2) . ? CH02 CH11 1.382(2) . ? CH02 CH03 1.455(2) . ? CH03 CH16 1.381(2) . ? CH03 CH04 1.453(2) . ? CH04 CH21 1.380(2) . ? CH04 CH05 1.456(2) . ? CH05 CH26 1.379(2) . ? CH06 CH10 1.453(2) . ? CH06 CH07 1.455(2) . ? CH07 CH30 1.383(2) . ? CH07 CH08 1.454(2) . ? CH08 CH49 1.379(2) . ? CH08 CH09 1.449(2) . ? CH09 CH53 1.379(2) . ? CH09 CH10 1.455(2) . ? CH10 CH12 1.380(2) . ? CH11 CH15 1.455(2) . ? CH11 CH12 1.458(2) . ? CH12 CH13 1.455(2) . ? CH13 CH54 1.385(2) . ? CH13 CH14 1.454(2) . ? CH14 CH58 1.381(2) . ? CH14 CH15 1.453(2) . ? CH15 CH17 1.382(2) . ? CH16 CH17 1.454(2) . ? CH16 CH20 1.456(2) . ? CH17 CH18 1.456(2) . ? CH18 CH59 1.381(2) . ? CH18 CH19 1.456(2) . ? CH19 CH38 1.379(2) . ? CH19 CH20 1.458(2) . ? CH20 CH22 1.379(2) . ? CH21 CH25 1.454(2) . ? CH21 CH22 1.456(2) . ? CH22 CH23 1.457(2) . ? CH23 CH39 1.378(2) . ? CH23 CH24 1.457(2) . ? CH24 CH43 1.382(2) . ? CH24 CH25 1.457(2) . ? CH25 CH27 1.381(2) . ? CH26 CH30 1.455(2) . ? CH26 CH27 1.456(2) . ? CH27 CH28 1.452(2) . ? CH28 CH44 1.381(2) . ? CH28 CH29 1.456(2) . ? CH29 CH48 1.381(2) . ? CH29 CH30 1.457(2) . ? CH31 CH36 1.380(2) . ? CH31 CH35 1.452(2) . ? CH31 CH32 1.456(2) . ? CH32 CH41 1.380(2) . ? CH32 CH33 1.454(2) . ? CH33 CH46 1.380(2) . ? CH33 CH34 1.457(2) . ? CH34 CH51 1.382(2) . ? CH34 CH35 1.455(2) . ? CH35 CH56 1.380(2) . ? CH36 CH40 1.456(2) . ? CH36 CH37 1.457(2) . ? CH37 CH60 1.381(2) . ? CH37 CH38 1.456(2) . ? CH38 CH39 1.454(2) . ? CH39 CH40 1.457(2) . ? CH40 CH42 1.381(2) . ? CH41 CH42 1.453(2) . ? CH41 CH45 1.456(2) . ? CH42 CH43 1.456(2) . ? CH43 CH44 1.456(2) . ? CH44 CH45 1.454(2) . ? CH45 CH47 1.380(2) . ? CH46 CH50 1.455(2) . ? CH46 CH47 1.457(2) . ? CH47 CH48 1.456(2) . ? CH48 CH49 1.457(2) . ? CH49 CH50 1.460(2) . ? CH50 CH52 1.377(2) . ? CH51 CH52 1.455(2) . ? CH51 CH55 1.456(2) . ? CH52 CH53 1.457(2) . ? CH53 CH54 1.455(2) . ? CH54 CH55 1.457(2) . ? CH55 CH57 1.379(2) . ? CH56 CH60 1.453(2) . ? CH56 CH57 1.456(2) . ? CH57 CH58 1.456(2) . ? CH58 CH59 1.457(2) . ? CH59 CH60 1.457(2) . ? CE01 CE06 1.479(3) . ? CE01 CE02 1.511(3) . ? CE01 CE05 1.565(3) . ? CE01 CF01 1.589(2) . ? CE02 CE11 1.379(3) . ? CE02 CE03 1.453(3) . ? CE03 CE16 1.380(3) . ? CE03 CE04 1.455(3) . ? CE04 CE21 1.381(3) . ? CE04 CE05 1.458(3) . ? CE05 CE26 1.382(3) . ? CE06 CE10 1.454(3) . ? CE06 CE07 1.454(3) . ? CE07 CE30 1.384(3) . ? CE07 CE08 1.453(3) . ? CE08 CE49 1.378(3) . ? CE08 CE09 1.451(3) . ? CE09 CE53 1.378(3) . ? CE09 CE10 1.455(3) . ? CE10 CE12 1.382(3) . ? CE11 CE12 1.457(3) . ? CE11 CE15 1.458(3) . ? CE12 CE13 1.454(3) . ? CE13 CE54 1.383(3) . ? CE13 CE14 1.454(3) . ? CE14 CE58 1.380(3) . ? CE14 CE15 1.452(3) . ? CE15 CE17 1.381(3) . ? CE16 CE17 1.454(3) . ? CE16 CE20 1.456(3) . ? CE17 CE18 1.456(3) . ? CE18 CE59 1.381(3) . ? CE18 CE19 1.457(3) . ? CE19 CE38 1.379(3) . ? CE19 CE20 1.457(3) . ? CE20 CE22 1.378(3) . ? CE21 CE25 1.452(3) . ? CE21 CE22 1.457(3) . ? CE22 CE23 1.458(3) . ? CE23 CE39 1.379(3) . ? CE23 CE24 1.456(3) . ? CE24 CE43 1.380(3) . ? CE24 CE25 1.456(3) . ? CE25 CE27 1.380(3) . ? CE26 CE30 1.457(3) . ? CE26 CE27 1.457(3) . ? CE27 CE28 1.454(3) . ? CE28 CE44 1.382(3) . ? CE28 CE29 1.458(3) . ? CE29 CE48 1.379(3) . ? CE29 CE30 1.456(3) . ? CE31 CE36 1.380(3) . ? CE31 CE35 1.451(3) . ? CE31 CE32 1.457(3) . ? CE32 CE41 1.381(3) . ? CE32 CE33 1.456(3) . ? CE33 CE46 1.378(3) . ? CE33 CE34 1.457(3) . ? CE34 CE51 1.379(3) . ? CE34 CE35 1.456(3) . ? CE35 CE56 1.381(3) . ? CE36 CE40 1.455(3) . ? CE36 CE37 1.458(3) . ? CE37 CE60 1.381(3) . ? CE37 CE38 1.456(3) . ? CE38 CE39 1.455(3) . ? CE39 CE40 1.459(3) . ? CE40 CE42 1.381(3) . ? CE41 CE42 1.453(3) . ? CE41 CE45 1.456(3) . ? CE42 CE43 1.456(3) . ? CE43 CE44 1.456(3) . ? CE44 CE45 1.453(3) . ? CE45 CE47 1.381(3) . ? CE46 CE47 1.455(3) . ? CE46 CE50 1.456(3) . ? CE47 CE48 1.456(3) . ? CE48 CE49 1.456(3) . ? CE49 CE50 1.460(3) . ? CE50 CE52 1.379(3) . ? CE51 CE55 1.454(3) . ? CE51 CE52 1.457(3) . ? CE52 CE53 1.457(3) . ? CE53 CE54 1.455(3) . ? CE54 CE55 1.455(3) . ? CE55 CE57 1.379(3) . ? CE56 CE60 1.453(3) . ? CE56 CE57 1.456(3) . ? CE57 CE58 1.458(3) . ? CE58 CE59 1.457(3) . ? CE59 CE60 1.456(3) . ? CF01 CF06 1.482(3) . ? CF01 CF02 1.511(3) . ? CF01 CF05 1.563(3) . ? CF02 CF11 1.384(3) . ? CF02 CF03 1.455(3) . ? CF03 CF16 1.381(3) . ? CF03 CF04 1.453(3) . ? CF04 CF21 1.379(3) . ? CF04 CF05 1.456(3) . ? CF05 CF26 1.382(3) . ? CF06 CF10 1.450(3) . ? CF06 CF07 1.452(3) . ? CF07 CF30 1.383(3) . ? CF07 CF08 1.454(3) . ? CF08 CF49 1.378(3) . ? CF08 CF09 1.447(3) . ? CF09 CF53 1.377(3) . ? CF09 CF10 1.456(3) . ? CF10 CF12 1.380(3) . ? CF11 CF15 1.455(3) . ? CF11 CF12 1.458(3) . ? CF12 CF13 1.455(3) . ? CF13 CF54 1.384(3) . ? CF13 CF14 1.454(3) . ? CF14 CF58 1.381(3) . ? CF14 CF15 1.453(3) . ? CF15 CF17 1.382(3) . ? CF16 CF17 1.455(3) . ? CF16 CF20 1.456(3) . ? CF17 CF18 1.456(3) . ? CF18 CF59 1.381(3) . ? CF18 CF19 1.455(3) . ? CF19 CF38 1.379(3) . ? CF19 CF20 1.460(3) . ? CF20 CF22 1.377(3) . ? CF21 CF25 1.452(3) . ? CF21 CF22 1.457(3) . ? CF22 CF23 1.458(3) . ? CF23 CF39 1.376(3) . ? CF23 CF24 1.457(3) . ? CF24 CF43 1.383(3) . ? CF24 CF25 1.456(3) . ? CF25 CF27 1.382(3) . ? CF26 CF30 1.455(3) . ? CF26 CF27 1.456(3) . ? CF27 CF28 1.452(3) . ? CF28 CF44 1.382(3) . ? CF28 CF29 1.456(3) . ? CF29 CF48 1.383(3) . ? CF29 CF30 1.458(3) . ? CF31 CF36 1.378(3) . ? CF31 CF35 1.453(3) . ? CF31 CF32 1.456(3) . ? CF32 CF41 1.379(3) . ? CF32 CF33 1.453(3) . ? CF33 CF46 1.379(3) . ? CF33 CF34 1.456(3) . ? CF34 CF51 1.382(3) . ? CF34 CF35 1.454(3) . ? CF35 CF56 1.379(3) . ? CF36 CF40 1.454(3) . ? CF36 CF37 1.457(3) . ? CF37 CF60 1.383(3) . ? CF37 CF38 1.456(3) . ? CF38 CF39 1.455(3) . ? CF39 CF40 1.458(3) . ? CF40 CF42 1.383(3) . ? CF41 CF42 1.453(3) . ? CF41 CF45 1.457(3) . ? CF42 CF43 1.455(3) . ? CF43 CF44 1.457(3) . ? CF44 CF45 1.455(3) . ? CF45 CF47 1.379(3) . ? CF46 CF50 1.455(3) . ? CF46 CF47 1.457(3) . ? CF47 CF48 1.456(3) . ? CF48 CF49 1.456(3) . ? CF49 CF50 1.461(3) . ? CF50 CF52 1.377(3) . ? CF51 CF55 1.455(3) . ? CF51 CF52 1.455(3) . ? CF52 CF53 1.457(3) . ? CF53 CF54 1.455(3) . ? CF54 CF55 1.456(3) . ? CF55 CF57 1.379(3) . ? CF56 CF60 1.453(3) . ? CF56 CF57 1.456(3) . ? CF57 CF58 1.455(3) . ? CF58 CF59 1.458(3) . ? CF59 CF60 1.456(3) . ? CC01 CC06 1.480(3) . ? CC01 CC02 1.509(3) . ? CC01 CC05 1.566(3) . ? CC01 CD01 1.589(2) . ? CC02 CC11 1.383(3) . ? CC02 CC03 1.455(3) . ? CC03 CC16 1.379(3) . ? CC03 CC04 1.455(3) . ? CC04 CC21 1.381(3) . ? CC04 CC05 1.455(3) . ? CC05 CC26 1.380(3) . ? CC06 CC10 1.453(3) . ? CC06 CC07 1.454(3) . ? CC07 CC30 1.384(3) . ? CC07 CC08 1.453(3) . ? CC08 CC49 1.377(3) . ? CC08 CC09 1.451(3) . ? CC09 CC53 1.379(3) . ? CC09 CC10 1.455(3) . ? CC10 CC12 1.381(3) . ? CC11 CC15 1.457(3) . ? CC11 CC12 1.457(3) . ? CC12 CC13 1.455(3) . ? CC13 CC54 1.383(3) . ? CC13 CC14 1.453(3) . ? CC14 CC58 1.380(3) . ? CC14 CC15 1.453(3) . ? CC15 CC17 1.381(3) . ? CC16 CC17 1.453(3) . ? CC16 CC20 1.457(3) . ? CC17 CC18 1.456(3) . ? CC18 CC59 1.380(3) . ? CC18 CC19 1.457(3) . ? CC19 CC38 1.380(3) . ? CC19 CC20 1.457(3) . ? CC20 CC22 1.379(3) . ? CC21 CC25 1.453(3) . ? CC21 CC22 1.457(3) . ? CC22 CC23 1.457(3) . ? CC23 CC39 1.378(3) . ? CC23 CC24 1.456(3) . ? CC24 CC43 1.381(3) . ? CC24 CC25 1.457(3) . ? CC25 CC27 1.380(3) . ? CC26 CC30 1.457(3) . ? CC26 CC27 1.458(3) . ? CC27 CC28 1.453(3) . ? CC28 CC44 1.382(3) . ? CC28 CC29 1.457(3) . ? CC29 CC48 1.380(3) . ? CC29 CC30 1.456(3) . ? CC31 CC36 1.380(3) . ? CC31 CC35 1.451(3) . ? CC31 CC32 1.456(3) . ? CC32 CC41 1.382(3) . ? CC32 CC33 1.455(3) . ? CC33 CC46 1.378(3) . ? CC33 CC34 1.456(3) . ? CC34 CC51 1.379(3) . ? CC34 CC35 1.456(3) . ? CC35 CC56 1.380(3) . ? CC36 CC40 1.455(3) . ? CC36 CC37 1.458(3) . ? CC37 CC60 1.381(3) . ? CC37 CC38 1.456(3) . ? CC38 CC39 1.455(3) . ? CC39 CC40 1.458(3) . ? CC40 CC42 1.381(3) . ? CC41 CC42 1.454(3) . ? CC41 CC45 1.456(3) . ? CC42 CC43 1.457(3) . ? CC43 CC44 1.455(3) . ? CC44 CC45 1.454(3) . ? CC45 CC47 1.380(3) . ? CC46 CC47 1.456(3) . ? CC46 CC50 1.456(3) . ? CC47 CC48 1.456(3) . ? CC48 CC49 1.456(3) . ? CC49 CC50 1.458(3) . ? CC50 CC52 1.379(3) . ? CC51 CC55 1.455(3) . ? CC51 CC52 1.456(3) . ? CC52 CC53 1.457(3) . ? CC53 CC54 1.455(3) . ? CC54 CC55 1.456(3) . ? CC55 CC57 1.379(3) . ? CC56 CC60 1.453(3) . ? CC56 CC57 1.456(3) . ? CC57 CC58 1.457(3) . ? CC58 CC59 1.456(3) . ? CC59 CC60 1.456(3) . ? CD01 CD06 1.482(3) . ? CD01 CD02 1.509(3) . ? CD01 CD05 1.565(3) . ? CD02 CD11 1.386(3) . ? CD02 CD03 1.456(3) . ? CD03 CD16 1.381(3) . ? CD03 CD04 1.453(3) . ? CD04 CD21 1.380(3) . ? CD04 CD05 1.454(3) . ? CD05 CD26 1.380(3) . ? CD06 CD10 1.451(3) . ? CD06 CD07 1.453(3) . ? CD07 CD30 1.383(3) . ? CD07 CD08 1.454(3) . ? CD08 CD49 1.378(3) . ? CD08 CD09 1.447(3) . ? CD09 CD53 1.377(3) . ? CD09 CD10 1.456(3) . ? CD10 CD12 1.381(3) . ? CD11 CD15 1.454(3) . ? CD11 CD12 1.458(3) . ? CD12 CD13 1.456(3) . ? CD13 CD54 1.384(3) . ? CD13 CD14 1.455(3) . ? CD14 CD58 1.382(3) . ? CD14 CD15 1.453(3) . ? CD15 CD17 1.382(3) . ? CD16 CD17 1.455(3) . ? CD16 CD20 1.456(3) . ? CD17 CD18 1.456(3) . ? CD18 CD59 1.381(3) . ? CD18 CD19 1.455(3) . ? CD19 CD38 1.379(3) . ? CD19 CD20 1.460(3) . ? CD20 CD22 1.378(3) . ? CD21 CD25 1.453(3) . ? CD21 CD22 1.456(3) . ? CD22 CD23 1.458(3) . ? CD23 CD39 1.376(3) . ? CD23 CD24 1.458(3) . ? CD24 CD43 1.383(3) . ? CD24 CD25 1.456(3) . ? CD25 CD27 1.382(3) . ? CD26 CD30 1.455(3) . ? CD26 CD27 1.456(3) . ? CD27 CD28 1.452(3) . ? CD28 CD44 1.382(3) . ? CD28 CD29 1.456(3) . ? CD29 CD48 1.383(3) . ? CD29 CD30 1.457(3) . ? CD31 CD36 1.379(3) . ? CD31 CD35 1.453(3) . ? CD31 CD32 1.456(3) . ? CD32 CD41 1.379(3) . ? CD32 CD33 1.454(3) . ? CD33 CD46 1.379(3) . ? CD33 CD34 1.456(3) . ? CD34 CD51 1.382(3) . ? CD34 CD35 1.453(3) . ? CD35 CD56 1.378(3) . ? CD36 CD40 1.455(3) . ? CD36 CD37 1.456(3) . ? CD37 CD60 1.383(3) . ? CD37 CD38 1.456(3) . ? CD38 CD39 1.454(3) . ? CD39 CD40 1.457(3) . ? CD40 CD42 1.383(3) . ? CD41 CD42 1.453(3) . ? CD41 CD45 1.457(3) . ? CD42 CD43 1.455(3) . ? CD43 CD44 1.456(3) . ? CD44 CD45 1.455(3) . ? CD45 CD47 1.379(3) . ? CD46 CD50 1.455(3) . ? CD46 CD47 1.457(3) . ? CD47 CD48 1.457(3) . ? CD48 CD49 1.457(3) . ? CD49 CD50 1.460(3) . ? CD50 CD52 1.377(3) . ? CD51 CD55 1.455(3) . ? CD51 CD52 1.456(3) . ? CD52 CD53 1.457(3) . ? CD53 CD54 1.455(3) . ? CD54 CD55 1.456(3) . ? CD55 CD57 1.379(3) . ? CD56 CD60 1.453(3) . ? CD56 CD57 1.456(3) . ? CD57 CD58 1.455(3) . ? CD58 CD59 1.457(3) . ? CD59 CD60 1.456(3) . ? N41 C43 1.323(10) . ? N41 C41 1.475(10) . ? N41 C42 1.504(10) . ? C41 C44 1.474(10) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C45 1.594(10) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C46 1.586(11) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 N42 1.422(8) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 N42 1.555(7) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 N42 1.439(8) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? N42 C47 1.493(7) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? N51 C53 1.323(10) . ? N51 C51 1.475(10) . ? N51 C52 1.504(10) . ? C51 C54 1.474(10) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C55 1.594(10) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C56 1.586(11) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 N52 1.421(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 N52 1.555(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 N52 1.440(8) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? N52 C57 1.493(7) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? N61 C63 1.323(10) . ? N61 C61 1.475(10) . ? N61 C62 1.504(10) . ? C61 C64 1.474(10) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C65 1.594(10) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C66 1.586(11) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 N62 1.422(8) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 N62 1.555(7) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 N62 1.440(8) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? N62 C67 1.492(7) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C3 93.2(3) . . ? C4 S2 C1 92.1(3) . . ? C2 S3 C5 95.7(3) . . ? C6 S4 C2 95.7(3) . . ? C3 S5 C7 100.5(3) . . ? C8 S6 C4 100.5(3) . . ? C9 S7 C5 101.2(3) . . ? C6 S8 C10 98.6(3) . . ? C2 C1 S2 123.2(6) . . ? C2 C1 S1 119.5(5) . . ? S2 C1 S1 117.0(4) . . ? C1 C2 S3 133.2(6) . . ? C1 C2 S4 117.9(5) . . ? S3 C2 S4 108.7(3) . . ? C4 C3 S5 128.9(7) . . ? C4 C3 S1 112.5(6) . . ? S5 C3 S1 118.6(4) . . ? C3 C4 S2 120.3(6) . . ? C3 C4 S6 126.3(6) . . ? S2 C4 S6 113.3(3) . . ? C6 C5 S7 127.4(5) . . ? C6 C5 S3 120.0(4) . . ? S7 C5 S3 112.3(3) . . ? C5 C6 S8 132.6(4) . . ? C5 C6 S4 115.6(4) . . ? S8 C6 S4 111.8(3) . . ? C8 C7 S5 113.1(4) . . ? C8 C7 H7A 109.0 . . ? S5 C7 H7A 109.0 . . ? C8 C7 H7B 109.0 . . ? S5 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 S6 113.8(5) . . ? C7 C8 H8A 108.8 . . ? S6 C8 H8A 108.8 . . ? C7 C8 H8B 108.8 . . ? S6 C8 H8B 108.8 . . ? H8A C8 H8B 107.7 . . ? C10 C9 S7 114.1(5) . . ? C10 C9 H9A 108.7 . . ? S7 C9 H9A 108.7 . . ? C10 C9 H9B 108.7 . . ? S7 C9 H9B 108.7 . . ? H9A C9 H9B 107.6 . . ? C9 C10 S8 113.7(5) . . ? C9 C10 H10A 108.8 . . ? S8 C10 H10A 108.8 . . ? C9 C10 H10B 108.8 . . ? S8 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? CA06 CA01 CA02 110.38(13) . . ? CA06 CA01 CA05 107.61(13) . . ? CA02 CA01 CA05 100.69(15) . . ? CA06 CA01 CB01 111.51(18) . . ? CA02 CA01 CB01 114.85(19) . . ? CA05 CA01 CB01 111.10(18) . . ? CA11 CA02 CA03 119.95(11) . . ? CA11 CA02 CA01 123.32(12) . . ? CA03 CA02 CA01 110.88(14) . . ? CA16 CA03 CA04 120.05(11) . . ? CA16 CA03 CA02 120.19(11) . . ? CA04 CA03 CA02 107.63(17) . . ? CA21 CA04 CA03 119.93(11) . . ? CA21 CA04 CA05 120.19(11) . . ? CA03 CA04 CA05 108.93(17) . . ? CA26 CA05 CA04 119.91(11) . . ? CA26 CA05 CA01 124.38(12) . . ? CA04 CA05 CA01 108.63(14) . . ? CA10 CA06 CA07 103.90(15) . . ? CA10 CA06 CA01 122.58(13) . . ? CA07 CA06 CA01 125.55(13) . . ? CA30 CA07 CA08 119.76(11) . . ? CA30 CA07 CA06 119.98(14) . . ? CA08 CA07 CA06 112.30(15) . . ? CA49 CA08 CA09 120.24(11) . . ? CA49 CA08 CA07 120.26(12) . . ? CA09 CA08 CA07 104.97(17) . . ? CA53 CA09 CA08 120.14(11) . . ? CA53 CA09 CA10 120.11(11) . . ? CA08 CA09 CA10 108.50(16) . . ? CA12 CA10 CA06 120.10(14) . . ? CA12 CA10 CA09 119.86(11) . . ? CA06 CA10 CA09 110.10(15) . . ? CA02 CA11 CA15 119.79(11) . . ? CA02 CA11 CA12 120.03(14) . . ? CA15 CA11 CA12 110.92(15) . . ? CA10 CA12 CA13 120.01(12) . . ? CA10 CA12 CA11 119.74(12) . . ? CA13 CA12 CA11 105.67(16) . . ? CA54 CA13 CA14 119.89(11) . . ? CA54 CA13 CA12 120.05(11) . . ? CA14 CA13 CA12 108.67(16) . . ? CA58 CA14 CA15 119.99(11) . . ? CA58 CA14 CA13 120.23(11) . . ? CA15 CA14 CA13 109.26(15) . . ? CA17 CA15 CA14 120.02(11) . . ? CA17 CA15 CA11 120.14(12) . . ? CA14 CA15 CA11 105.40(16) . . ? CA03 CA16 CA17 119.87(11) . . ? CA03 CA16 CA20 119.98(11) . . ? CA17 CA16 CA20 108.53(16) . . ? CA15 CA17 CA16 119.93(11) . . ? CA15 CA17 CA18 119.98(11) . . ? CA16 CA17 CA18 108.03(16) . . ? CA59 CA18 CA17 119.95(11) . . ? CA59 CA18 CA19 119.95(11) . . ? CA17 CA18 CA19 107.53(16) . . ? CA38 CA19 CA18 120.04(11) . . ? CA38 CA19 CA20 119.86(11) . . ? CA18 CA19 CA20 108.72(16) . . ? CA22 CA20 CA16 120.00(11) . . ? CA22 CA20 CA19 120.07(12) . . ? CA16 CA20 CA19 107.18(16) . . ? CA04 CA21 CA25 119.83(11) . . ? CA04 CA21 CA22 120.06(11) . . ? CA25 CA21 CA22 108.05(16) . . ? CA20 CA22 CA21 119.96(11) . . ? CA20 CA22 CA23 119.94(11) . . ? CA21 CA22 CA23 109.46(16) . . ? CA39 CA23 CA24 120.19(12) . . ? CA39 CA23 CA22 119.93(11) . . ? CA24 CA23 CA22 105.51(16) . . ? CA43 CA24 CA25 119.90(11) . . ? CA43 CA24 CA23 119.78(11) . . ? CA25 CA24 CA23 110.43(16) . . ? CA27 CA25 CA21 119.96(11) . . ? CA27 CA25 CA24 119.99(12) . . ? CA21 CA25 CA24 106.52(16) . . ? CA05 CA26 CA30 120.31(14) . . ? CA05 CA26 CA27 119.84(11) . . ? CA30 CA26 CA27 106.33(16) . . ? CA25 CA27 CA28 119.90(11) . . ? CA25 CA27 CA26 120.14(11) . . ? CA28 CA27 CA26 111.08(15) . . ? CA44 CA28 CA27 120.03(12) . . ? CA44 CA28 CA29 119.98(12) . . ? CA27 CA28 CA29 104.70(16) . . ? CA48 CA29 CA28 119.80(11) . . ? CA48 CA29 CA30 120.18(11) . . ? CA28 CA29 CA30 110.22(16) . . ? CA07 CA30 CA26 119.72(12) . . ? CA07 CA30 CA29 119.80(12) . . ? CA26 CA30 CA29 107.54(16) . . ? CA36 CA31 CA35 120.45(13) . . ? CA36 CA31 CA32 120.05(11) . . ? CA35 CA31 CA32 107.84(15) . . ? CA41 CA32 CA33 120.00(11) . . ? CA41 CA32 CA31 119.82(11) . . ? CA33 CA32 CA31 107.94(16) . . ? CA46 CA33 CA32 120.09(11) . . ? CA46 CA33 CA34 120.00(11) . . ? CA32 CA33 CA34 108.22(16) . . ? CA51 CA34 CA35 120.00(11) . . ? CA51 CA34 CA33 119.94(11) . . ? CA35 CA34 CA33 107.58(16) . . ? CA56 CA35 CA31 119.56(14) . . ? CA56 CA35 CA34 120.06(11) . . ? CA31 CA35 CA34 108.42(16) . . ? CA31 CA36 CA40 120.04(11) . . ? CA31 CA36 CA37 119.87(11) . . ? CA40 CA36 CA37 107.55(16) . . ? CA60 CA37 CA38 119.98(11) . . ? CA60 CA37 CA36 119.75(12) . . ? CA38 CA37 CA36 108.56(16) . . ? CA19 CA38 CA39 120.05(11) . . ? CA19 CA38 CA37 120.02(11) . . ? CA39 CA38 CA37 107.53(16) . . ? CA23 CA39 CA38 120.07(11) . . ? CA23 CA39 CA40 119.93(11) . . ? CA38 CA39 CA40 108.26(17) . . ? CA42 CA40 CA36 119.93(11) . . ? CA42 CA40 CA39 119.90(11) . . ? CA36 CA40 CA39 108.10(16) . . ? CA32 CA41 CA42 120.14(11) . . ? CA32 CA41 CA45 119.92(11) . . ? CA42 CA41 CA45 107.01(16) . . ? CA40 CA42 CA41 119.97(11) . . ? CA40 CA42 CA43 120.11(11) . . ? CA41 CA42 CA43 109.63(16) . . ? CA24 CA43 CA44 120.00(12) . . ? CA24 CA43 CA42 119.92(12) . . ? CA44 CA43 CA42 106.32(16) . . ? CA28 CA44 CA45 120.03(11) . . ? CA28 CA44 CA43 119.93(11) . . ? CA45 CA44 CA43 109.06(16) . . ? CA47 CA45 CA44 119.96(11) . . ? CA47 CA45 CA41 120.06(11) . . ? CA44 CA45 CA41 107.96(16) . . ? CA33 CA46 CA50 120.02(11) . . ? CA33 CA46 CA47 119.94(11) . . ? CA50 CA46 CA47 107.18(16) . . ? CA45 CA47 CA48 120.00(11) . . ? CA45 CA47 CA46 119.97(11) . . ? CA48 CA47 CA46 108.18(16) . . ? CA29 CA48 CA47 120.08(11) . . ? CA29 CA48 CA49 119.81(11) . . ? CA47 CA48 CA49 108.63(16) . . ? CA08 CA49 CA48 119.95(11) . . ? CA08 CA49 CA50 119.71(11) . . ? CA48 CA49 CA50 106.78(16) . . ? CA52 CA50 CA46 119.97(11) . . ? CA52 CA50 CA49 120.01(11) . . ? CA46 CA50 CA49 109.20(16) . . ? CA34 CA51 CA55 119.89(11) . . ? CA34 CA51 CA52 119.94(11) . . ? CA55 CA51 CA52 110.71(16) . . ? CA50 CA52 CA51 120.00(12) . . ? CA50 CA52 CA53 120.06(12) . . ? CA51 CA52 CA53 105.39(16) . . ? CA09 CA53 CA54 120.06(11) . . ? CA09 CA53 CA52 119.74(11) . . ? CA54 CA53 CA52 109.36(16) . . ? CA13 CA54 CA53 119.84(11) . . ? CA13 CA54 CA55 119.89(11) . . ? CA53 CA54 CA55 108.33(16) . . ? CA57 CA55 CA54 120.17(11) . . ? CA57 CA55 CA51 120.01(12) . . ? CA54 CA55 CA51 106.13(16) . . ? CA35 CA56 CA60 120.33(13) . . ? CA35 CA56 CA57 119.91(11) . . ? CA60 CA56 CA57 109.22(16) . . ? CA55 CA57 CA56 120.04(11) . . ? CA55 CA57 CA58 119.95(11) . . ? CA56 CA57 CA58 107.40(16) . . ? CA14 CA58 CA59 119.97(11) . . ? CA14 CA58 CA57 119.87(11) . . ? CA59 CA58 CA57 107.70(16) . . ? CA18 CA59 CA58 120.01(11) . . ? CA18 CA59 CA60 119.99(11) . . ? CA58 CA59 CA60 108.94(16) . . ? CA37 CA60 CA56 120.02(12) . . ? CA37 CA60 CA59 119.99(11) . . ? CA56 CA60 CA59 106.71(16) . . ? CB06 CB01 CB02 110.45(17) . . ? CB06 CB01 CB05 107.58(16) . . ? CB02 CB01 CB05 100.73(15) . . ? CB06 CB01 CA01 113.39(19) . . ? CB02 CB01 CA01 110.91(19) . . ? CB05 CB01 CA01 113.05(19) . . ? CB11 CB02 CB03 119.96(17) . . ? CB11 CB02 CB01 123.21(17) . . ? CB03 CB02 CB01 110.88(15) . . ? CB16 CB03 CB04 120.03(19) . . ? CB16 CB03 CB02 120.53(18) . . ? CB04 CB03 CB02 107.70(18) . . ? CB21 CB04 CB03 119.83(19) . . ? CB21 CB04 CB05 120.59(18) . . ? CB03 CB04 CB05 108.99(17) . . ? CB26 CB05 CB04 119.65(17) . . ? CB26 CB05 CB01 124.27(17) . . ? CB04 CB05 CB01 108.61(15) . . ? CB10 CB06 CB07 103.85(15) . . ? CB10 CB06 CB01 122.45(17) . . ? CB07 CB06 CB01 125.62(17) . . ? CB30 CB07 CB08 119.42(18) . . ? CB30 CB07 CB06 120.09(19) . . ? CB08 CB07 CB06 112.29(16) . . ? CB49 CB08 CB09 120.46(19) . . ? CB49 CB08 CB07 120.70(19) . . ? CB09 CB08 CB07 105.01(17) . . ? CB53 CB09 CB08 120.32(19) . . ? CB53 CB09 CB10 120.34(18) . . ? CB08 CB09 CB10 108.55(17) . . ? CB12 CB10 CB06 120.35(19) . . ? CB12 CB10 CB09 119.71(18) . . ? CB06 CB10 CB09 110.10(16) . . ? CB02 CB11 CB15 119.48(18) . . ? CB02 CB11 CB12 120.13(19) . . ? CB15 CB11 CB12 110.97(16) . . ? CB10 CB12 CB13 120.03(19) . . ? CB10 CB12 CB11 119.55(19) . . ? CB13 CB12 CB11 105.65(16) . . ? CB54 CB13 CB14 119.82(19) . . ? CB54 CB13 CB12 120.11(18) . . ? CB14 CB13 CB12 108.60(16) . . ? CB58 CB14 CB15 119.90(18) . . ? CB58 CB14 CB13 120.32(18) . . ? CB15 CB14 CB13 109.37(16) . . ? CB17 CB15 CB14 120.18(19) . . ? CB17 CB15 CB11 120.52(19) . . ? CB14 CB15 CB11 105.35(16) . . ? CB03 CB16 CB17 119.58(18) . . ? CB03 CB16 CB20 120.01(18) . . ? CB17 CB16 CB20 108.61(16) . . ? CB15 CB17 CB16 119.83(18) . . ? CB15 CB17 CB18 119.92(18) . . ? CB16 CB17 CB18 107.97(17) . . ? CB59 CB18 CB17 119.89(19) . . ? CB59 CB18 CB19 119.77(19) . . ? CB17 CB18 CB19 107.60(17) . . ? CB38 CB19 CB18 120.27(18) . . ? CB38 CB19 CB20 119.68(18) . . ? CB18 CB19 CB20 108.73(17) . . ? CB22 CB20 CB16 120.07(19) . . ? CB22 CB20 CB19 120.13(19) . . ? CB16 CB20 CB19 107.09(16) . . ? CB04 CB21 CB25 119.68(18) . . ? CB04 CB21 CB22 120.35(18) . . ? CB25 CB21 CB22 108.15(16) . . ? CB20 CB22 CB21 119.70(18) . . ? CB20 CB22 CB23 119.95(18) . . ? CB21 CB22 CB23 109.35(16) . . ? CB39 CB23 CB24 120.52(19) . . ? CB39 CB23 CB22 119.86(19) . . ? CB24 CB23 CB22 105.57(17) . . ? CB43 CB24 CB25 119.81(18) . . ? CB43 CB24 CB23 119.59(18) . . ? CB25 CB24 CB23 110.37(17) . . ? CB27 CB25 CB21 119.79(19) . . ? CB27 CB25 CB24 120.09(19) . . ? CB21 CB25 CB24 106.54(17) . . ? CB05 CB26 CB30 120.6(2) . . ? CB05 CB26 CB27 119.69(18) . . ? CB30 CB26 CB27 106.37(17) . . ? CB25 CB27 CB28 119.79(18) . . ? CB25 CB27 CB26 120.43(18) . . ? CB28 CB27 CB26 110.99(16) . . ? CB44 CB28 CB27 120.28(19) . . ? CB44 CB28 CB29 120.20(19) . . ? CB27 CB28 CB29 104.88(17) . . ? CB48 CB29 CB28 119.70(18) . . ? CB48 CB29 CB30 120.43(18) . . ? CB28 CB29 CB30 110.08(16) . . ? CB07 CB30 CB26 119.46(19) . . ? CB07 CB30 CB29 119.83(19) . . ? CB26 CB30 CB29 107.56(17) . . ? CB36 CB31 CB35 120.38(18) . . ? CB36 CB31 CB32 120.03(18) . . ? CB35 CB31 CB32 107.79(16) . . ? CB41 CB32 CB33 119.98(18) . . ? CB41 CB32 CB31 119.74(18) . . ? CB33 CB32 CB31 107.99(16) . . ? CB46 CB33 CB32 120.18(18) . . ? CB46 CB33 CB34 120.16(19) . . ? CB32 CB33 CB34 108.16(17) . . ? CB51 CB34 CB35 119.97(19) . . ? CB51 CB34 CB33 119.78(19) . . ? CB35 CB34 CB33 107.63(17) . . ? CB56 CB35 CB31 119.44(19) . . ? CB56 CB35 CB34 120.32(19) . . ? CB31 CB35 CB34 108.43(16) . . ? CB31 CB36 CB40 120.11(18) . . ? CB31 CB36 CB37 120.00(18) . . ? CB40 CB36 CB37 107.58(16) . . ? CB60 CB37 CB38 119.81(18) . . ? CB60 CB37 CB36 119.71(19) . . ? CB38 CB37 CB36 108.57(17) . . ? CB19 CB38 CB39 120.15(19) . . ? CB19 CB38 CB37 119.97(19) . . ? CB39 CB38 CB37 107.48(17) . . ? CB23 CB39 CB38 120.17(19) . . ? CB23 CB39 CB40 119.82(18) . . ? CB38 CB39 CB40 108.32(17) . . ? CB42 CB40 CB36 119.89(19) . . ? CB42 CB40 CB39 119.74(19) . . ? CB36 CB40 CB39 108.04(17) . . ? CB32 CB41 CB42 120.29(19) . . ? CB32 CB41 CB45 119.96(19) . . ? CB42 CB41 CB45 107.11(17) . . ? CB40 CB42 CB41 119.89(18) . . ? CB40 CB42 CB43 120.38(18) . . ? CB41 CB42 CB43 109.59(17) . . ? CB24 CB43 CB42 119.80(19) . . ? CB24 CB43 CB44 120.09(19) . . ? CB42 CB43 CB44 106.41(17) . . ? CB28 CB44 CB45 119.85(18) . . ? CB28 CB44 CB43 119.72(18) . . ? CB45 CB44 CB43 108.98(16) . . ? CB47 CB45 CB44 120.03(19) . . ? CB47 CB45 CB41 119.97(19) . . ? CB44 CB45 CB41 107.90(16) . . ? CB33 CB46 CB50 119.98(19) . . ? CB33 CB46 CB47 119.81(19) . . ? CB50 CB46 CB47 107.14(17) . . ? CB45 CB47 CB48 120.07(19) . . ? CB45 CB47 CB46 120.07(19) . . ? CB48 CB47 CB46 108.20(17) . . ? CB29 CB48 CB47 120.04(19) . . ? CB29 CB48 CB49 119.51(18) . . ? CB47 CB48 CB49 108.67(17) . . ? CB08 CB49 CB48 119.90(19) . . ? CB08 CB49 CB50 119.35(18) . . ? CB48 CB49 CB50 106.70(17) . . ? CB52 CB50 CB46 119.86(19) . . ? CB52 CB50 CB49 120.12(18) . . ? CB46 CB50 CB49 109.25(16) . . ? CB34 CB51 CB52 119.89(18) . . ? CB34 CB51 CB55 119.72(18) . . ? CB52 CB51 CB55 110.71(16) . . ? CB50 CB52 CB51 120.23(19) . . ? CB50 CB52 CB53 120.15(19) . . ? CB51 CB52 CB53 105.45(17) . . ? CB09 CB53 CB54 119.99(18) . . ? CB09 CB53 CB52 119.50(18) . . ? CB54 CB53 CB52 109.35(17) . . ? CB13 CB54 CB53 119.75(19) . . ? CB13 CB54 CB55 119.88(18) . . ? CB53 CB54 CB55 108.30(17) . . ? CB57 CB55 CB51 120.13(19) . . ? CB57 CB55 CB54 120.07(19) . . ? CB51 CB55 CB54 106.14(17) . . ? CB35 CB56 CB60 120.55(19) . . ? CB35 CB56 CB57 119.66(18) . . ? CB60 CB56 CB57 109.21(16) . . ? CB55 CB57 CB58 120.16(18) . . ? CB55 CB57 CB56 120.11(19) . . ? CB58 CB57 CB56 107.41(17) . . ? CB14 CB58 CB57 119.73(19) . . ? CB14 CB58 CB59 119.96(19) . . ? CB57 CB58 CB59 107.74(16) . . ? CB18 CB59 CB60 119.98(18) . . ? CB18 CB59 CB58 120.09(18) . . ? CB60 CB59 CB58 108.87(17) . . ? CB37 CB60 CB56 119.89(19) . . ? CB37 CB60 CB59 120.16(19) . . ? CB56 CB60 CB59 106.75(17) . . ? CG06 CG01 CG02 110.6(2) . . ? CG06 CG01 CG05 107.66(19) . . ? CG02 CG01 CG05 100.65(18) . . ? CG06 CG01 CH01 112.0(2) . . ? CG02 CG01 CH01 114.7(2) . . ? CG05 CG01 CH01 110.5(2) . . ? CG11 CG02 CG03 120.0(2) . . ? CG11 CG02 CG01 123.2(2) . . ? CG03 CG02 CG01 110.84(18) . . ? CG16 CG03 CG04 119.9(2) . . ? CG16 CG03 CG02 120.4(2) . . ? CG04 CG03 CG02 107.7(2) . . ? CG21 CG04 CG03 120.0(2) . . ? CG21 CG04 CG05 120.4(2) . . ? CG03 CG04 CG05 108.9(2) . . ? CG26 CG05 CG04 120.0(2) . . ? CG26 CG05 CG01 124.2(2) . . ? CG04 CG05 CG01 108.70(17) . . ? CG10 CG06 CG07 103.68(18) . . ? CG10 CG06 CG01 122.4(2) . . ? CG07 CG06 CG01 125.5(2) . . ? CG30 CG07 CG08 119.5(2) . . ? CG30 CG07 CG06 120.0(2) . . ? CG08 CG07 CG06 112.42(19) . . ? CG49 CG08 CG09 120.3(2) . . ? CG49 CG08 CG07 120.6(2) . . ? CG09 CG08 CG07 104.9(2) . . ? CG53 CG09 CG08 120.2(2) . . ? CG53 CG09 CG10 120.3(2) . . ? CG08 CG09 CG10 108.6(2) . . ? CG12 CG10 CG06 120.3(2) . . ? CG12 CG10 CG09 119.7(2) . . ? CG06 CG10 CG09 110.21(19) . . ? CG02 CG11 CG15 119.5(2) . . ? CG02 CG11 CG12 120.2(2) . . ? CG15 CG11 CG12 110.85(19) . . ? CG10 CG12 CG13 120.0(2) . . ? CG10 CG12 CG11 119.5(2) . . ? CG13 CG12 CG11 105.7(2) . . ? CG54 CG13 CG14 119.7(2) . . ? CG54 CG13 CG12 120.2(2) . . ? CG14 CG13 CG12 108.6(2) . . ? CG58 CG14 CG15 120.1(2) . . ? CG58 CG14 CG13 120.5(2) . . ? CG15 CG14 CG13 109.26(19) . . ? CG17 CG15 CG14 120.0(2) . . ? CG17 CG15 CG11 120.5(2) . . ? CG14 CG15 CG11 105.50(19) . . ? CG03 CG16 CG17 119.7(2) . . ? CG03 CG16 CG20 120.0(2) . . ? CG17 CG16 CG20 108.6(2) . . ? CG15 CG17 CG16 119.9(2) . . ? CG15 CG17 CG18 119.9(2) . . ? CG16 CG17 CG18 108.0(2) . . ? CG59 CG18 CG17 120.1(2) . . ? CG59 CG18 CG19 119.8(2) . . ? CG17 CG18 CG19 107.6(2) . . ? CG38 CG19 CG18 120.2(2) . . ? CG38 CG19 CG20 119.7(2) . . ? CG18 CG19 CG20 108.7(2) . . ? CG22 CG20 CG16 120.3(2) . . ? CG22 CG20 CG19 120.1(2) . . ? CG16 CG20 CG19 107.14(19) . . ? CG04 CG21 CG25 119.6(2) . . ? CG04 CG21 CG22 120.3(2) . . ? CG25 CG21 CG22 108.1(2) . . ? CG20 CG22 CG21 119.6(2) . . ? CG20 CG22 CG23 120.0(2) . . ? CG21 CG22 CG23 109.45(19) . . ? CG39 CG23 CG24 120.3(2) . . ? CG39 CG23 CG22 119.8(2) . . ? CG24 CG23 CG22 105.5(2) . . ? CG43 CG24 CG25 119.7(2) . . ? CG43 CG24 CG23 119.8(2) . . ? CG25 CG24 CG23 110.4(2) . . ? CG27 CG25 CG21 120.0(2) . . ? CG27 CG25 CG24 120.0(2) . . ? CG21 CG25 CG24 106.6(2) . . ? CG05 CG26 CG30 120.6(2) . . ? CG05 CG26 CG27 119.5(2) . . ? CG30 CG26 CG27 106.4(2) . . ? CG25 CG27 CG28 120.0(2) . . ? CG25 CG27 CG26 120.4(2) . . ? CG28 CG27 CG26 110.98(19) . . ? CG44 CG28 CG27 120.0(2) . . ? CG44 CG28 CG29 120.2(2) . . ? CG27 CG28 CG29 104.8(2) . . ? CG48 CG29 CG28 119.7(2) . . ? CG48 CG29 CG30 120.3(2) . . ? CG28 CG29 CG30 110.1(2) . . ? CG07 CG30 CG26 119.5(2) . . ? CG07 CG30 CG29 119.9(2) . . ? CG26 CG30 CG29 107.5(2) . . ? CG36 CG31 CG35 120.5(2) . . ? CG36 CG31 CG32 120.1(2) . . ? CG35 CG31 CG32 107.82(19) . . ? CG41 CG32 CG33 120.0(2) . . ? CG41 CG32 CG31 119.7(2) . . ? CG33 CG32 CG31 108.01(19) . . ? CG46 CG33 CG32 120.2(2) . . ? CG46 CG33 CG34 120.2(2) . . ? CG32 CG33 CG34 108.1(2) . . ? CG51 CG34 CG35 119.9(2) . . ? CG51 CG34 CG33 119.7(2) . . ? CG35 CG34 CG33 107.6(2) . . ? CG56 CG35 CG31 119.4(2) . . ? CG56 CG35 CG34 120.3(2) . . ? CG31 CG35 CG34 108.4(2) . . ? CG31 CG36 CG40 120.0(2) . . ? CG31 CG36 CG37 119.9(2) . . ? CG40 CG36 CG37 107.46(19) . . ? CG60 CG37 CG38 119.9(2) . . ? CG60 CG37 CG36 119.8(2) . . ? CG38 CG37 CG36 108.6(2) . . ? CG19 CG38 CG39 120.2(2) . . ? CG19 CG38 CG37 120.1(2) . . ? CG39 CG38 CG37 107.5(2) . . ? CG23 CG39 CG38 120.1(2) . . ? CG23 CG39 CG40 119.8(2) . . ? CG38 CG39 CG40 108.3(2) . . ? CG42 CG40 CG36 119.9(2) . . ? CG42 CG40 CG39 120.0(2) . . ? CG36 CG40 CG39 108.1(2) . . ? CG32 CG41 CG42 120.3(2) . . ? CG32 CG41 CG45 119.9(2) . . ? CG42 CG41 CG45 107.1(2) . . ? CG40 CG42 CG41 119.9(2) . . ? CG40 CG42 CG43 120.2(2) . . ? CG41 CG42 CG43 109.6(2) . . ? CG24 CG43 CG44 120.2(2) . . ? CG24 CG43 CG42 119.8(2) . . ? CG44 CG43 CG42 106.4(2) . . ? CG28 CG44 CG43 119.8(2) . . ? CG28 CG44 CG45 119.9(2) . . ? CG43 CG44 CG45 108.98(19) . . ? CG47 CG45 CG41 120.0(2) . . ? CG47 CG45 CG44 119.9(2) . . ? CG41 CG45 CG44 107.9(2) . . ? CG33 CG46 CG50 120.0(2) . . ? CG33 CG46 CG47 119.8(2) . . ? CG50 CG46 CG47 107.1(2) . . ? CG45 CG47 CG48 120.1(2) . . ? CG45 CG47 CG46 120.0(2) . . ? CG48 CG47 CG46 108.2(2) . . ? CG29 CG48 CG47 120.1(2) . . ? CG29 CG48 CG49 119.6(2) . . ? CG47 CG48 CG49 108.8(2) . . ? CG08 CG49 CG48 120.0(2) . . ? CG08 CG49 CG50 119.6(2) . . ? CG48 CG49 CG50 106.7(2) . . ? CG52 CG50 CG46 119.7(2) . . ? CG52 CG50 CG49 119.9(2) . . ? CG46 CG50 CG49 109.21(19) . . ? CG34 CG51 CG52 119.9(2) . . ? CG34 CG51 CG55 119.8(2) . . ? CG52 CG51 CG55 110.75(19) . . ? CG50 CG52 CG51 120.3(2) . . ? CG50 CG52 CG53 120.1(2) . . ? CG51 CG52 CG53 105.5(2) . . ? CG09 CG53 CG54 120.1(2) . . ? CG09 CG53 CG52 119.7(2) . . ? CG54 CG53 CG52 109.3(2) . . ? CG13 CG54 CG53 119.5(2) . . ? CG13 CG54 CG55 119.9(2) . . ? CG53 CG54 CG55 108.3(2) . . ? CG57 CG55 CG51 120.1(2) . . ? CG57 CG55 CG54 120.2(2) . . ? CG51 CG55 CG54 106.1(2) . . ? CG35 CG56 CG60 120.6(2) . . ? CG35 CG56 CG57 119.7(2) . . ? CG60 CG56 CG57 109.2(2) . . ? CG55 CG57 CG58 120.0(2) . . ? CG55 CG57 CG56 120.1(2) . . ? CG58 CG57 CG56 107.4(2) . . ? CG14 CG58 CG57 119.8(2) . . ? CG14 CG58 CG59 120.0(2) . . ? CG57 CG58 CG59 107.9(2) . . ? CG18 CG59 CG58 119.9(2) . . ? CG18 CG59 CG60 120.1(2) . . ? CG58 CG59 CG60 108.8(2) . . ? CG37 CG60 CG56 119.9(2) . . ? CG37 CG60 CG59 120.0(2) . . ? CG56 CG60 CG59 106.8(2) . . ? CH06 CH01 CH02 110.5(2) . . ? CH06 CH01 CH05 107.54(19) . . ? CH02 CH01 CH05 100.83(18) . . ? CH06 CH01 CG01 113.4(2) . . ? CH02 CH01 CG01 111.4(2) . . ? CH05 CH01 CG01 112.4(2) . . ? CH11 CH02 CH03 119.8(2) . . ? CH11 CH02 CH01 123.4(2) . . ? CH03 CH02 CH01 110.76(18) . . ? CH16 CH03 CH04 119.9(2) . . ? CH16 CH03 CH02 120.4(2) . . ? CH04 CH03 CH02 107.7(2) . . ? CH21 CH04 CH03 120.0(2) . . ? CH21 CH04 CH05 120.3(2) . . ? CH03 CH04 CH05 109.0(2) . . ? CH26 CH05 CH04 120.0(2) . . ? CH26 CH05 CH01 124.3(2) . . ? CH04 CH05 CH01 108.54(17) . . ? CH10 CH06 CH07 103.77(18) . . ? CH10 CH06 CH01 122.4(2) . . ? CH07 CH06 CH01 125.5(2) . . ? CH30 CH07 CH08 119.5(2) . . ? CH30 CH07 CH06 120.1(2) . . ? CH08 CH07 CH06 112.32(19) . . ? CH49 CH08 CH09 120.3(2) . . ? CH49 CH08 CH07 120.7(2) . . ? CH09 CH08 CH07 105.0(2) . . ? CH53 CH09 CH08 120.3(2) . . ? CH53 CH09 CH10 120.3(2) . . ? CH08 CH09 CH10 108.5(2) . . ? CH12 CH10 CH06 120.5(2) . . ? CH12 CH10 CH09 119.7(2) . . ? CH06 CH10 CH09 110.17(19) . . ? CH02 CH11 CH15 119.6(2) . . ? CH02 CH11 CH12 120.1(2) . . ? CH15 CH11 CH12 110.85(19) . . ? CH10 CH12 CH13 120.0(2) . . ? CH10 CH12 CH11 119.5(2) . . ? CH13 CH12 CH11 105.7(2) . . ? CH54 CH13 CH14 119.8(2) . . ? CH54 CH13 CH12 120.2(2) . . ? CH14 CH13 CH12 108.6(2) . . ? CH58 CH14 CH15 120.0(2) . . ? CH58 CH14 CH13 120.4(2) . . ? CH15 CH14 CH13 109.31(19) . . ? CH17 CH15 CH14 120.0(2) . . ? CH17 CH15 CH11 120.4(2) . . ? CH14 CH15 CH11 105.45(19) . . ? CH03 CH16 CH17 119.7(2) . . ? CH03 CH16 CH20 120.0(2) . . ? CH17 CH16 CH20 108.64(19) . . ? CH15 CH17 CH16 119.8(2) . . ? CH15 CH17 CH18 120.0(2) . . ? CH16 CH17 CH18 108.0(2) . . ? CH59 CH18 CH17 119.9(2) . . ? CH59 CH18 CH19 119.8(2) . . ? CH17 CH18 CH19 107.5(2) . . ? CH38 CH19 CH18 120.2(2) . . ? CH38 CH19 CH20 119.7(2) . . ? CH18 CH19 CH20 108.8(2) . . ? CH22 CH20 CH16 120.1(2) . . ? CH22 CH20 CH19 120.1(2) . . ? CH16 CH20 CH19 107.06(19) . . ? CH04 CH21 CH25 119.7(2) . . ? CH04 CH21 CH22 120.2(2) . . ? CH25 CH21 CH22 108.2(2) . . ? CH20 CH22 CH21 119.7(2) . . ? CH20 CH22 CH23 120.0(2) . . ? CH21 CH22 CH23 109.39(19) . . ? CH39 CH23 CH22 119.9(2) . . ? CH39 CH23 CH24 120.5(2) . . ? CH22 CH23 CH24 105.53(19) . . ? CH43 CH24 CH25 119.8(2) . . ? CH43 CH24 CH23 119.7(2) . . ? CH25 CH24 CH23 110.4(2) . . ? CH27 CH25 CH21 119.9(2) . . ? CH27 CH25 CH24 120.0(2) . . ? CH21 CH25 CH24 106.5(2) . . ? CH05 CH26 CH30 120.6(2) . . ? CH05 CH26 CH27 119.7(2) . . ? CH30 CH26 CH27 106.5(2) . . ? CH25 CH27 CH28 120.0(2) . . ? CH25 CH27 CH26 120.3(2) . . ? CH28 CH27 CH26 110.88(19) . . ? CH44 CH28 CH27 120.1(2) . . ? CH44 CH28 CH29 120.2(2) . . ? CH27 CH28 CH29 104.9(2) . . ? CH48 CH29 CH28 119.8(2) . . ? CH48 CH29 CH30 120.4(2) . . ? CH28 CH29 CH30 110.10(19) . . ? CH07 CH30 CH26 119.5(2) . . ? CH07 CH30 CH29 119.8(2) . . ? CH26 CH30 CH29 107.5(2) . . ? CH36 CH31 CH35 120.4(2) . . ? CH36 CH31 CH32 120.0(2) . . ? CH35 CH31 CH32 107.79(19) . . ? CH41 CH32 CH33 120.0(2) . . ? CH41 CH32 CH31 119.8(2) . . ? CH33 CH32 CH31 108.04(19) . . ? CH46 CH33 CH32 120.2(2) . . ? CH46 CH33 CH34 120.2(2) . . ? CH32 CH33 CH34 108.1(2) . . ? CH51 CH34 CH35 119.9(2) . . ? CH51 CH34 CH33 119.8(2) . . ? CH35 CH34 CH33 107.6(2) . . ? CH56 CH35 CH31 119.4(2) . . ? CH56 CH35 CH34 120.3(2) . . ? CH31 CH35 CH34 108.4(2) . . ? CH31 CH36 CH40 120.0(2) . . ? CH31 CH36 CH37 119.9(2) . . ? CH40 CH36 CH37 107.50(19) . . ? CH60 CH37 CH38 119.9(2) . . ? CH60 CH37 CH36 119.8(2) . . ? CH38 CH37 CH36 108.6(2) . . ? CH19 CH38 CH39 120.1(2) . . ? CH19 CH38 CH37 120.0(2) . . ? CH39 CH38 CH37 107.5(2) . . ? CH23 CH39 CH38 120.2(2) . . ? CH23 CH39 CH40 119.7(2) . . ? CH38 CH39 CH40 108.3(2) . . ? CH42 CH40 CH36 120.0(2) . . ? CH42 CH40 CH39 119.9(2) . . ? CH36 CH40 CH39 108.1(2) . . ? CH32 CH41 CH42 120.2(2) . . ? CH32 CH41 CH45 119.9(2) . . ? CH42 CH41 CH45 107.1(2) . . ? CH40 CH42 CH41 119.9(2) . . ? CH40 CH42 CH43 120.3(2) . . ? CH41 CH42 CH43 109.6(2) . . ? CH24 CH43 CH42 119.7(2) . . ? CH24 CH43 CH44 120.1(2) . . ? CH42 CH43 CH44 106.3(2) . . ? CH28 CH44 CH45 119.8(2) . . ? CH28 CH44 CH43 119.8(2) . . ? CH45 CH44 CH43 109.05(19) . . ? CH47 CH45 CH44 120.0(2) . . ? CH47 CH45 CH41 120.1(2) . . ? CH44 CH45 CH41 107.89(19) . . ? CH33 CH46 CH50 120.0(2) . . ? CH33 CH46 CH47 119.8(2) . . ? CH50 CH46 CH47 107.1(2) . . ? CH45 CH47 CH48 120.1(2) . . ? CH45 CH47 CH46 120.0(2) . . ? CH48 CH47 CH46 108.2(2) . . ? CH29 CH48 CH47 120.0(2) . . ? CH29 CH48 CH49 119.7(2) . . ? CH47 CH48 CH49 108.7(2) . . ? CH08 CH49 CH48 119.8(2) . . ? CH08 CH49 CH50 119.5(2) . . ? CH48 CH49 CH50 106.7(2) . . ? CH52 CH50 CH46 119.8(2) . . ? CH52 CH50 CH49 120.0(2) . . ? CH46 CH50 CH49 109.28(19) . . ? CH34 CH51 CH52 119.9(2) . . ? CH34 CH51 CH55 119.8(2) . . ? CH52 CH51 CH55 110.7(2) . . ? CH50 CH52 CH51 120.3(2) . . ? CH50 CH52 CH53 120.1(2) . . ? CH51 CH52 CH53 105.5(2) . . ? CH09 CH53 CH54 120.1(2) . . ? CH09 CH53 CH52 119.6(2) . . ? CH54 CH53 CH52 109.3(2) . . ? CH13 CH54 CH53 119.6(2) . . ? CH13 CH54 CH55 119.8(2) . . ? CH53 CH54 CH55 108.3(2) . . ? CH57 CH55 CH51 120.2(2) . . ? CH57 CH55 CH54 120.1(2) . . ? CH51 CH55 CH54 106.1(2) . . ? CH35 CH56 CH60 120.5(2) . . ? CH35 CH56 CH57 119.8(2) . . ? CH60 CH56 CH57 109.19(19) . . ? CH55 CH57 CH58 120.2(2) . . ? CH55 CH57 CH56 120.0(2) . . ? CH58 CH57 CH56 107.4(2) . . ? CH14 CH58 CH57 119.7(2) . . ? CH14 CH58 CH59 120.0(2) . . ? CH57 CH58 CH59 107.7(2) . . ? CH18 CH59 CH58 120.0(2) . . ? CH18 CH59 CH60 120.0(2) . . ? CH58 CH59 CH60 108.9(2) . . ? CH37 CH60 CH56 119.9(2) . . ? CH37 CH60 CH59 120.1(2) . . ? CH56 CH60 CH59 106.8(2) . . ? CE06 CE01 CE02 110.5(3) . . ? CE06 CE01 CE05 108.0(2) . . ? CE02 CE01 CE05 100.6(2) . . ? CE06 CE01 CF01 111.7(3) . . ? CE02 CE01 CF01 114.3(3) . . ? CE05 CE01 CF01 111.1(3) . . ? CE11 CE02 CE03 120.4(3) . . ? CE11 CE02 CE01 123.5(3) . . ? CE03 CE02 CE01 111.0(2) . . ? CE16 CE03 CE02 120.1(3) . . ? CE16 CE03 CE04 120.0(3) . . ? CE02 CE03 CE04 107.6(2) . . ? CE21 CE04 CE03 119.7(3) . . ? CE21 CE04 CE05 120.5(3) . . ? CE03 CE04 CE05 108.9(2) . . ? CE26 CE05 CE04 119.8(3) . . ? CE26 CE05 CE01 124.5(3) . . ? CE04 CE05 CE01 108.6(2) . . ? CE10 CE06 CE07 104.2(2) . . ? CE10 CE06 CE01 122.1(3) . . ? CE07 CE06 CE01 125.2(3) . . ? CE30 CE07 CE08 119.8(3) . . ? CE30 CE07 CE06 120.4(3) . . ? CE08 CE07 CE06 112.0(2) . . ? CE49 CE08 CE09 120.5(3) . . ? CE49 CE08 CE07 120.3(3) . . ? CE09 CE08 CE07 105.1(2) . . ? CE53 CE09 CE08 120.3(3) . . ? CE53 CE09 CE10 120.2(3) . . ? CE08 CE09 CE10 108.6(2) . . ? CE12 CE10 CE06 120.4(3) . . ? CE12 CE10 CE09 119.7(3) . . ? CE06 CE10 CE09 109.8(2) . . ? CE02 CE11 CE12 119.6(3) . . ? CE02 CE11 CE15 119.4(3) . . ? CE12 CE11 CE15 111.2(2) . . ? CE10 CE12 CE13 120.2(3) . . ? CE10 CE12 CE11 119.8(3) . . ? CE13 CE12 CE11 105.4(2) . . ? CE54 CE13 CE14 119.8(3) . . ? CE54 CE13 CE12 119.9(3) . . ? CE14 CE13 CE12 108.8(2) . . ? CE58 CE14 CE15 119.7(3) . . ? CE58 CE14 CE13 120.6(3) . . ? CE15 CE14 CE13 109.4(2) . . ? CE17 CE15 CE14 120.0(3) . . ? CE17 CE15 CE11 120.1(3) . . ? CE14 CE15 CE11 105.1(2) . . ? CE03 CE16 CE17 119.7(3) . . ? CE03 CE16 CE20 120.1(3) . . ? CE17 CE16 CE20 108.5(2) . . ? CE15 CE17 CE16 120.1(3) . . ? CE15 CE17 CE18 120.3(3) . . ? CE16 CE17 CE18 108.1(2) . . ? CE59 CE18 CE17 119.6(3) . . ? CE59 CE18 CE19 120.1(3) . . ? CE17 CE18 CE19 107.4(2) . . ? CE38 CE19 CE18 120.1(3) . . ? CE38 CE19 CE20 119.7(3) . . ? CE18 CE19 CE20 108.8(2) . . ? CE22 CE20 CE16 120.0(3) . . ? CE22 CE20 CE19 120.3(3) . . ? CE16 CE20 CE19 107.1(2) . . ? CE04 CE21 CE25 119.5(3) . . ? CE04 CE21 CE22 120.4(3) . . ? CE25 CE21 CE22 107.9(2) . . ? CE20 CE22 CE21 119.7(3) . . ? CE20 CE22 CE23 119.8(3) . . ? CE21 CE22 CE23 109.6(2) . . ? CE39 CE23 CE24 120.5(3) . . ? CE39 CE23 CE22 119.9(3) . . ? CE24 CE23 CE22 105.3(2) . . ? CE43 CE24 CE23 119.7(3) . . ? CE43 CE24 CE25 120.0(3) . . ? CE23 CE24 CE25 110.6(2) . . ? CE27 CE25 CE21 120.2(3) . . ? CE27 CE25 CE24 120.5(3) . . ? CE21 CE25 CE24 106.6(2) . . ? CE05 CE26 CE30 119.9(3) . . ? CE05 CE26 CE27 119.5(3) . . ? CE30 CE26 CE27 106.3(2) . . ? CE25 CE27 CE28 119.3(3) . . ? CE25 CE27 CE26 120.3(3) . . ? CE28 CE27 CE26 111.3(2) . . ? CE44 CE28 CE27 120.2(3) . . ? CE44 CE28 CE29 119.7(3) . . ? CE27 CE28 CE29 104.3(2) . . ? CE48 CE29 CE30 120.2(3) . . ? CE48 CE29 CE28 119.8(3) . . ? CE30 CE29 CE28 110.6(2) . . ? CE07 CE30 CE29 119.6(3) . . ? CE07 CE30 CE26 119.8(3) . . ? CE29 CE30 CE26 107.3(2) . . ? CE36 CE31 CE35 120.8(3) . . ? CE36 CE31 CE32 120.2(3) . . ? CE35 CE31 CE32 108.0(2) . . ? CE41 CE32 CE33 119.8(3) . . ? CE41 CE32 CE31 119.6(3) . . ? CE33 CE32 CE31 107.8(2) . . ? CE46 CE33 CE32 120.4(3) . . ? CE46 CE33 CE34 120.0(3) . . ? CE32 CE33 CE34 108.3(2) . . ? CE51 CE34 CE35 120.1(3) . . ? CE51 CE34 CE33 119.9(3) . . ? CE35 CE34 CE33 107.6(2) . . ? CE56 CE35 CE31 119.5(3) . . ? CE56 CE35 CE34 119.7(3) . . ? CE31 CE35 CE34 108.4(2) . . ? CE31 CE36 CE40 120.1(3) . . ? CE31 CE36 CE37 119.5(3) . . ? CE40 CE36 CE37 107.8(2) . . ? CE60 CE37 CE38 120.0(3) . . ? CE60 CE37 CE36 119.8(3) . . ? CE38 CE37 CE36 108.3(2) . . ? CE19 CE38 CE39 120.1(3) . . ? CE19 CE38 CE37 119.9(3) . . ? CE39 CE38 CE37 107.8(2) . . ? CE23 CE39 CE38 120.1(3) . . ? CE23 CE39 CE40 119.7(3) . . ? CE38 CE39 CE40 108.1(2) . . ? CE42 CE40 CE36 119.8(3) . . ? CE42 CE40 CE39 119.7(3) . . ? CE36 CE40 CE39 108.1(2) . . ? CE32 CE41 CE42 120.3(3) . . ? CE32 CE41 CE45 119.9(3) . . ? CE42 CE41 CE45 107.0(2) . . ? CE40 CE42 CE41 120.0(3) . . ? CE40 CE42 CE43 120.4(3) . . ? CE41 CE42 CE43 109.5(2) . . ? CE24 CE43 CE44 119.5(3) . . ? CE24 CE43 CE42 119.8(3) . . ? CE44 CE43 CE42 106.5(2) . . ? CE28 CE44 CE45 120.2(3) . . ? CE28 CE44 CE43 120.2(3) . . ? CE45 CE44 CE43 108.9(2) . . ? CE47 CE45 CE44 120.1(3) . . ? CE47 CE45 CE41 120.3(3) . . ? CE44 CE45 CE41 108.1(2) . . ? CE33 CE46 CE47 119.9(3) . . ? CE33 CE46 CE50 120.2(3) . . ? CE47 CE46 CE50 107.2(2) . . ? CE45 CE47 CE46 119.8(3) . . ? CE45 CE47 CE48 119.8(3) . . ? CE46 CE47 CE48 108.2(2) . . ? CE29 CE48 CE47 120.3(3) . . ? CE29 CE48 CE49 120.0(3) . . ? CE47 CE48 CE49 108.6(2) . . ? CE08 CE49 CE48 119.8(3) . . ? CE08 CE49 CE50 119.3(3) . . ? CE48 CE49 CE50 106.8(2) . . ? CE52 CE50 CE46 119.9(3) . . ? CE52 CE50 CE49 120.1(3) . . ? CE46 CE50 CE49 109.1(2) . . ? CE34 CE51 CE55 120.1(3) . . ? CE34 CE51 CE52 120.0(3) . . ? CE55 CE51 CE52 110.8(2) . . ? CE50 CE52 CE53 120.3(3) . . ? CE50 CE52 CE51 119.9(3) . . ? CE53 CE52 CE51 105.2(2) . . ? CE09 CE53 CE54 120.2(3) . . ? CE09 CE53 CE52 119.4(3) . . ? CE54 CE53 CE52 109.5(2) . . ? CE13 CE54 CE53 119.8(3) . . ? CE13 CE54 CE55 119.6(3) . . ? CE53 CE54 CE55 108.2(2) . . ? CE57 CE55 CE51 119.8(3) . . ? CE57 CE55 CE54 120.7(3) . . ? CE51 CE55 CE54 106.2(2) . . ? CE35 CE56 CE60 120.1(3) . . ? CE35 CE56 CE57 120.0(3) . . ? CE60 CE56 CE57 109.3(2) . . ? CE55 CE57 CE56 120.1(3) . . ? CE55 CE57 CE58 119.7(3) . . ? CE56 CE57 CE58 107.4(2) . . ? CE14 CE58 CE59 120.2(3) . . ? CE14 CE58 CE57 119.7(3) . . ? CE59 CE58 CE57 107.5(2) . . ? CE18 CE59 CE60 119.8(3) . . ? CE18 CE59 CE58 120.1(3) . . ? CE60 CE59 CE58 109.1(2) . . ? CE37 CE60 CE56 120.3(3) . . ? CE37 CE60 CE59 120.1(3) . . ? CE56 CE60 CE59 106.6(2) . . ? CF06 CF01 CF02 110.6(3) . . ? CF06 CF01 CF05 107.5(2) . . ? CF02 CF01 CF05 101.1(2) . . ? CF06 CF01 CE01 111.8(3) . . ? CF02 CF01 CE01 112.0(3) . . ? CF05 CF01 CE01 113.3(3) . . ? CF11 CF02 CF03 119.3(3) . . ? CF11 CF02 CF01 122.9(3) . . ? CF03 CF02 CF01 110.8(2) . . ? CF16 CF03 CF04 120.0(3) . . ? CF16 CF03 CF02 120.7(3) . . ? CF04 CF03 CF02 107.8(2) . . ? CF21 CF04 CF03 119.9(3) . . ? CF21 CF04 CF05 120.6(3) . . ? CF03 CF04 CF05 109.1(2) . . ? CF26 CF05 CF04 119.7(3) . . ? CF26 CF05 CF01 123.8(3) . . ? CF04 CF05 CF01 108.6(2) . . ? CF10 CF06 CF07 104.4(2) . . ? CF10 CF06 CF01 122.6(3) . . ? CF07 CF06 CF01 126.0(3) . . ? CF30 CF07 CF06 119.6(3) . . ? CF30 CF07 CF08 119.6(3) . . ? CF06 CF07 CF08 111.9(2) . . ? CF49 CF08 CF09 120.6(3) . . ? CF49 CF08 CF07 120.5(3) . . ? CF09 CF08 CF07 105.1(2) . . ? CF53 CF09 CF08 120.6(3) . . ? CF53 CF09 CF10 120.4(3) . . ? CF08 CF09 CF10 108.7(2) . . ? CF12 CF10 CF06 120.1(3) . . ? CF12 CF10 CF09 119.8(3) . . ? CF06 CF10 CF09 109.7(2) . . ? CF02 CF11 CF15 119.9(3) . . ? CF02 CF11 CF12 120.3(3) . . ? CF15 CF11 CF12 110.8(2) . . ? CF10 CF12 CF13 119.9(3) . . ? CF10 CF12 CF11 119.7(3) . . ? CF13 CF12 CF11 105.8(2) . . ? CF54 CF13 CF14 119.9(3) . . ? CF54 CF13 CF12 120.1(3) . . ? CF14 CF13 CF12 108.5(2) . . ? CF58 CF14 CF15 119.9(3) . . ? CF58 CF14 CF13 120.4(3) . . ? CF15 CF14 CF13 109.3(2) . . ? CF17 CF15 CF14 120.2(3) . . ? CF17 CF15 CF11 120.6(3) . . ? CF14 CF15 CF11 105.5(2) . . ? CF03 CF16 CF17 119.9(3) . . ? CF03 CF16 CF20 120.0(3) . . ? CF17 CF16 CF20 108.5(2) . . ? CF15 CF17 CF16 119.5(3) . . ? CF15 CF17 CF18 119.9(3) . . ? CF16 CF17 CF18 108.0(2) . . ? CF59 CF18 CF19 119.5(3) . . ? CF59 CF18 CF17 119.8(3) . . ? CF19 CF18 CF17 107.6(2) . . ? CF38 CF19 CF18 120.7(3) . . ? CF38 CF19 CF20 119.5(3) . . ? CF18 CF19 CF20 108.7(2) . . ? CF22 CF20 CF16 120.3(3) . . ? CF22 CF20 CF19 120.1(3) . . ? CF16 CF20 CF19 107.2(2) . . ? CF04 CF21 CF25 119.7(3) . . ? CF04 CF21 CF22 120.4(3) . . ? CF25 CF21 CF22 108.3(2) . . ? CF20 CF22 CF21 119.5(3) . . ? CF20 CF22 CF23 120.2(3) . . ? CF21 CF22 CF23 109.3(2) . . ? CF39 CF23 CF24 120.6(3) . . ? CF39 CF23 CF22 119.7(3) . . ? CF24 CF23 CF22 105.5(2) . . ? CF43 CF24 CF25 119.7(3) . . ? CF43 CF24 CF23 119.7(3) . . ? CF25 CF24 CF23 110.5(2) . . ? CF27 CF25 CF21 119.9(3) . . ? CF27 CF25 CF24 120.3(3) . . ? CF21 CF25 CF24 106.5(2) . . ? CF05 CF26 CF30 121.1(3) . . ? CF05 CF26 CF27 119.7(3) . . ? CF30 CF26 CF27 106.6(2) . . ? CF25 CF27 CF28 119.6(3) . . ? CF25 CF27 CF26 120.3(3) . . ? CF28 CF27 CF26 110.8(2) . . ? CF44 CF28 CF27 120.4(3) . . ? CF44 CF28 CF29 120.3(3) . . ? CF27 CF28 CF29 105.1(2) . . ? CF48 CF29 CF28 119.8(3) . . ? CF48 CF29 CF30 120.3(3) . . ? CF28 CF29 CF30 110.0(2) . . ? CF07 CF30 CF26 119.5(3) . . ? CF07 CF30 CF29 119.9(3) . . ? CF26 CF30 CF29 107.5(2) . . ? CF36 CF31 CF35 120.3(3) . . ? CF36 CF31 CF32 119.9(3) . . ? CF35 CF31 CF32 107.8(2) . . ? CF41 CF32 CF33 120.2(3) . . ? CF41 CF32 CF31 119.7(3) . . ? CF33 CF32 CF31 108.0(2) . . ? CF46 CF33 CF32 120.1(3) . . ? CF46 CF33 CF34 120.3(3) . . ? CF32 CF33 CF34 108.2(2) . . ? CF51 CF34 CF35 120.0(3) . . ? CF51 CF34 CF33 119.7(3) . . ? CF35 CF34 CF33 107.7(2) . . ? CF56 CF35 CF31 119.3(3) . . ? CF56 CF35 CF34 120.5(3) . . ? CF31 CF35 CF34 108.4(2) . . ? CF31 CF36 CF40 120.4(3) . . ? CF31 CF36 CF37 120.3(3) . . ? CF40 CF36 CF37 107.9(2) . . ? CF60 CF37 CF38 119.5(3) . . ? CF60 CF37 CF36 119.5(3) . . ? CF38 CF37 CF36 108.4(2) . . ? CF19 CF38 CF39 120.3(3) . . ? CF19 CF38 CF37 119.9(3) . . ? CF39 CF38 CF37 107.4(2) . . ? CF23 CF39 CF38 120.2(3) . . ? CF23 CF39 CF40 119.7(3) . . ? CF38 CF39 CF40 108.5(2) . . ? CF42 CF40 CF36 119.8(3) . . ? CF42 CF40 CF39 119.7(3) . . ? CF36 CF40 CF39 107.8(2) . . ? CF32 CF41 CF42 120.5(3) . . ? CF32 CF41 CF45 119.9(3) . . ? CF42 CF41 CF45 107.1(2) . . ? CF40 CF42 CF41 119.7(3) . . ? CF40 CF42 CF43 120.5(3) . . ? CF41 CF42 CF43 109.6(2) . . ? CF24 CF43 CF42 119.6(3) . . ? CF24 CF43 CF44 120.1(3) . . ? CF42 CF43 CF44 106.4(2) . . ? CF28 CF44 CF45 119.6(3) . . ? CF28 CF44 CF43 119.8(3) . . ? CF45 CF44 CF43 108.9(2) . . ? CF47 CF45 CF44 120.3(3) . . ? CF47 CF45 CF41 119.8(3) . . ? CF44 CF45 CF41 107.9(2) . . ? CF33 CF46 CF50 120.0(3) . . ? CF33 CF46 CF47 119.7(3) . . ? CF50 CF46 CF47 107.4(2) . . ? CF45 CF47 CF48 120.0(3) . . ? CF45 CF47 CF46 120.3(3) . . ? CF48 CF47 CF46 108.0(2) . . ? CF29 CF48 CF49 119.6(3) . . ? CF29 CF48 CF47 119.9(3) . . ? CF49 CF48 CF47 108.7(2) . . ? CF08 CF49 CF48 120.0(3) . . ? CF08 CF49 CF50 119.0(3) . . ? CF48 CF49 CF50 106.8(2) . . ? CF52 CF50 CF46 119.7(3) . . ? CF52 CF50 CF49 120.2(3) . . ? CF46 CF50 CF49 109.1(2) . . ? CF34 CF51 CF55 119.5(3) . . ? CF34 CF51 CF52 119.8(3) . . ? CF55 CF51 CF52 110.8(2) . . ? CF50 CF52 CF51 120.4(3) . . ? CF50 CF52 CF53 120.4(3) . . ? CF51 CF52 CF53 105.3(2) . . ? CF09 CF53 CF54 119.8(3) . . ? CF09 CF53 CF52 119.1(3) . . ? CF54 CF53 CF52 109.4(2) . . ? CF13 CF54 CF53 119.9(3) . . ? CF13 CF54 CF55 119.8(3) . . ? CF53 CF54 CF55 108.3(2) . . ? CF57 CF55 CF51 120.3(3) . . ? CF57 CF55 CF54 120.0(3) . . ? CF51 CF55 CF54 106.1(2) . . ? CF35 CF56 CF60 120.7(3) . . ? CF35 CF56 CF57 119.5(3) . . ? CF60 CF56 CF57 109.3(2) . . ? CF55 CF57 CF58 120.3(3) . . ? CF55 CF57 CF56 120.0(3) . . ? CF58 CF57 CF56 107.3(2) . . ? CF14 CF58 CF57 119.5(3) . . ? CF14 CF58 CF59 119.9(3) . . ? CF57 CF58 CF59 107.7(2) . . ? CF18 CF59 CF60 119.9(3) . . ? CF18 CF59 CF58 120.1(3) . . ? CF60 CF59 CF58 108.9(2) . . ? CF37 CF60 CF56 119.8(3) . . ? CF37 CF60 CF59 120.5(3) . . ? CF56 CF60 CF59 106.7(2) . . ? CC06 CC01 CC02 110.8(3) . . ? CC06 CC01 CC05 107.5(3) . . ? CC02 CC01 CC05 100.7(2) . . ? CC06 CC01 CD01 111.3(3) . . ? CC02 CC01 CD01 115.7(3) . . ? CC05 CC01 CD01 110.1(3) . . ? CC11 CC02 CC03 119.6(3) . . ? CC11 CC02 CC01 123.2(3) . . ? CC03 CC02 CC01 110.9(2) . . ? CC16 CC03 CC04 119.7(3) . . ? CC16 CC03 CC02 120.4(3) . . ? CC04 CC03 CC02 107.7(2) . . ? CC21 CC04 CC03 120.0(3) . . ? CC21 CC04 CC05 120.3(3) . . ? CC03 CC04 CC05 108.9(2) . . ? CC26 CC05 CC04 120.2(3) . . ? CC26 CC05 CC01 124.7(3) . . ? CC04 CC05 CC01 108.7(2) . . ? CC10 CC06 CC07 104.3(2) . . ? CC10 CC06 CC01 122.4(3) . . ? CC07 CC06 CC01 125.2(3) . . ? CC30 CC07 CC08 119.7(3) . . ? CC30 CC07 CC06 120.5(3) . . ? CC08 CC07 CC06 111.9(2) . . ? CC49 CC08 CC09 120.6(3) . . ? CC49 CC08 CC07 120.3(3) . . ? CC09 CC08 CC07 105.2(2) . . ? CC53 CC09 CC08 120.3(3) . . ? CC53 CC09 CC10 120.0(3) . . ? CC08 CC09 CC10 108.5(2) . . ? CC12 CC10 CC06 120.2(3) . . ? CC12 CC10 CC09 120.0(3) . . ? CC06 CC10 CC09 109.8(2) . . ? CC02 CC11 CC15 119.8(3) . . ? CC02 CC11 CC12 119.9(3) . . ? CC15 CC11 CC12 111.0(2) . . ? CC10 CC12 CC13 119.9(3) . . ? CC10 CC12 CC11 119.8(3) . . ? CC13 CC12 CC11 105.6(2) . . ? CC54 CC13 CC14 119.8(3) . . ? CC54 CC13 CC12 120.0(3) . . ? CC14 CC13 CC12 108.8(2) . . ? CC58 CC14 CC13 120.5(3) . . ? CC58 CC14 CC15 119.9(3) . . ? CC13 CC14 CC15 109.3(2) . . ? CC17 CC15 CC14 119.8(3) . . ? CC17 CC15 CC11 120.2(3) . . ? CC14 CC15 CC11 105.3(2) . . ? CC03 CC16 CC17 119.9(3) . . ? CC03 CC16 CC20 120.4(3) . . ? CC17 CC16 CC20 108.5(2) . . ? CC15 CC17 CC16 119.8(3) . . ? CC15 CC17 CC18 120.3(3) . . ? CC16 CC17 CC18 108.1(2) . . ? CC59 CC18 CC17 119.7(3) . . ? CC59 CC18 CC19 120.0(3) . . ? CC17 CC18 CC19 107.5(2) . . ? CC38 CC19 CC18 120.0(3) . . ? CC38 CC19 CC20 119.7(3) . . ? CC18 CC19 CC20 108.7(2) . . ? CC22 CC20 CC16 119.9(3) . . ? CC22 CC20 CC19 120.2(3) . . ? CC16 CC20 CC19 107.2(2) . . ? CC04 CC21 CC25 119.6(3) . . ? CC04 CC21 CC22 120.2(3) . . ? CC25 CC21 CC22 108.0(2) . . ? CC20 CC22 CC21 119.8(3) . . ? CC20 CC22 CC23 119.9(3) . . ? CC21 CC22 CC23 109.6(2) . . ? CC39 CC23 CC24 120.3(3) . . ? CC39 CC23 CC22 119.9(3) . . ? CC24 CC23 CC22 105.4(2) . . ? CC43 CC24 CC23 119.7(3) . . ? CC43 CC24 CC25 120.0(3) . . ? CC23 CC24 CC25 110.4(2) . . ? CC27 CC25 CC21 120.1(3) . . ? CC27 CC25 CC24 120.2(3) . . ? CC21 CC25 CC24 106.6(2) . . ? CC05 CC26 CC30 119.8(3) . . ? CC05 CC26 CC27 119.4(3) . . ? CC30 CC26 CC27 106.3(2) . . ? CC25 CC27 CC28 119.6(3) . . ? CC25 CC27 CC26 120.3(3) . . ? CC28 CC27 CC26 111.2(2) . . ? CC44 CC28 CC27 120.1(3) . . ? CC44 CC28 CC29 120.0(3) . . ? CC27 CC28 CC29 104.5(2) . . ? CC48 CC29 CC30 120.2(3) . . ? CC48 CC29 CC28 119.7(3) . . ? CC30 CC29 CC28 110.6(2) . . ? CC07 CC30 CC29 119.8(3) . . ? CC07 CC30 CC26 119.6(3) . . ? CC29 CC30 CC26 107.3(2) . . ? CC36 CC31 CC35 120.7(3) . . ? CC36 CC31 CC32 120.2(3) . . ? CC35 CC31 CC32 108.0(2) . . ? CC41 CC32 CC33 119.8(3) . . ? CC41 CC32 CC31 119.6(3) . . ? CC33 CC32 CC31 107.8(2) . . ? CC46 CC33 CC32 120.3(3) . . ? CC46 CC33 CC34 120.0(3) . . ? CC32 CC33 CC34 108.2(2) . . ? CC51 CC34 CC35 120.1(3) . . ? CC51 CC34 CC33 119.9(3) . . ? CC35 CC34 CC33 107.6(2) . . ? CC56 CC35 CC31 119.5(3) . . ? CC56 CC35 CC34 119.9(3) . . ? CC31 CC35 CC34 108.3(2) . . ? CC31 CC36 CC40 120.0(3) . . ? CC31 CC36 CC37 119.6(3) . . ? CC40 CC36 CC37 107.7(2) . . ? CC60 CC37 CC38 119.8(3) . . ? CC60 CC37 CC36 119.8(3) . . ? CC38 CC37 CC36 108.4(2) . . ? CC19 CC38 CC39 120.0(3) . . ? CC19 CC38 CC37 120.1(3) . . ? CC39 CC38 CC37 107.6(2) . . ? CC23 CC39 CC38 120.2(3) . . ? CC23 CC39 CC40 119.9(3) . . ? CC38 CC39 CC40 108.2(2) . . ? CC42 CC40 CC36 119.9(3) . . ? CC42 CC40 CC39 119.8(3) . . ? CC36 CC40 CC39 108.0(2) . . ? CC32 CC41 CC42 120.2(3) . . ? CC32 CC41 CC45 119.9(3) . . ? CC42 CC41 CC45 107.0(2) . . ? CC40 CC42 CC41 120.0(3) . . ? CC40 CC42 CC43 120.2(3) . . ? CC41 CC42 CC43 109.5(2) . . ? CC24 CC43 CC44 119.7(3) . . ? CC24 CC43 CC42 119.9(3) . . ? CC44 CC43 CC42 106.5(2) . . ? CC28 CC44 CC45 120.1(3) . . ? CC28 CC44 CC43 120.1(3) . . ? CC45 CC44 CC43 108.9(2) . . ? CC47 CC45 CC44 119.9(3) . . ? CC47 CC45 CC41 120.3(3) . . ? CC44 CC45 CC41 108.1(2) . . ? CC33 CC46 CC47 120.0(3) . . ? CC33 CC46 CC50 120.0(3) . . ? CC47 CC46 CC50 107.1(2) . . ? CC45 CC47 CC46 119.7(3) . . ? CC45 CC47 CC48 120.0(3) . . ? CC46 CC47 CC48 108.2(2) . . ? CC29 CC48 CC49 119.8(3) . . ? CC29 CC48 CC47 120.2(3) . . ? CC49 CC48 CC47 108.6(2) . . ? CC08 CC49 CC48 120.0(3) . . ? CC08 CC49 CC50 119.3(3) . . ? CC48 CC49 CC50 106.8(2) . . ? CC52 CC50 CC46 120.0(3) . . ? CC52 CC50 CC49 120.1(3) . . ? CC46 CC50 CC49 109.2(2) . . ? CC34 CC51 CC55 120.0(3) . . ? CC34 CC51 CC52 120.0(3) . . ? CC55 CC51 CC52 110.8(2) . . ? CC50 CC52 CC51 119.9(3) . . ? CC50 CC52 CC53 120.3(3) . . ? CC51 CC52 CC53 105.3(2) . . ? CC09 CC53 CC54 120.1(3) . . ? CC09 CC53 CC52 119.4(3) . . ? CC54 CC53 CC52 109.5(2) . . ? CC13 CC54 CC53 119.9(3) . . ? CC13 CC54 CC55 119.6(3) . . ? CC53 CC54 CC55 108.2(2) . . ? CC57 CC55 CC51 119.9(3) . . ? CC57 CC55 CC54 120.5(3) . . ? CC51 CC55 CC54 106.1(2) . . ? CC35 CC56 CC60 120.2(3) . . ? CC35 CC56 CC57 119.9(3) . . ? CC60 CC56 CC57 109.2(2) . . ? CC55 CC57 CC56 120.1(3) . . ? CC55 CC57 CC58 119.9(3) . . ? CC56 CC57 CC58 107.4(2) . . ? CC14 CC58 CC59 120.1(3) . . ? CC14 CC58 CC57 119.6(3) . . ? CC59 CC58 CC57 107.6(2) . . ? CC18 CC59 CC60 119.9(3) . . ? CC18 CC59 CC58 120.0(3) . . ? CC60 CC59 CC58 109.1(2) . . ? CC37 CC60 CC56 120.1(3) . . ? CC37 CC60 CC59 120.2(3) . . ? CC56 CC60 CC59 106.6(2) . . ? CD06 CD01 CD02 110.8(3) . . ? CD06 CD01 CD05 107.3(3) . . ? CD02 CD01 CD05 101.0(2) . . ? CD06 CD01 CC01 112.0(3) . . ? CD02 CD01 CC01 112.8(3) . . ? CD05 CD01 CC01 112.2(3) . . ? CD11 CD02 CD03 119.1(3) . . ? CD11 CD02 CD01 122.7(3) . . ? CD03 CD02 CD01 110.8(2) . . ? CD16 CD03 CD04 119.8(3) . . ? CD16 CD03 CD02 121.0(3) . . ? CD04 CD03 CD02 107.9(2) . . ? CD21 CD04 CD03 119.9(3) . . ? CD21 CD04 CD05 120.5(3) . . ? CD03 CD04 CD05 109.0(2) . . ? CD26 CD05 CD04 120.0(3) . . ? CD26 CD05 CD01 124.1(3) . . ? CD04 CD05 CD01 108.7(2) . . ? CD10 CD06 CD07 104.4(2) . . ? CD10 CD06 CD01 122.7(3) . . ? CD07 CD06 CD01 125.9(3) . . ? CD30 CD07 CD06 119.9(3) . . ? CD30 CD07 CD08 119.5(3) . . ? CD06 CD07 CD08 112.0(2) . . ? CD49 CD08 CD09 120.7(3) . . ? CD49 CD08 CD07 120.6(3) . . ? CD09 CD08 CD07 105.0(2) . . ? CD53 CD09 CD08 120.4(3) . . ? CD53 CD09 CD10 120.4(3) . . ? CD08 CD09 CD10 108.8(2) . . ? CD12 CD10 CD06 120.0(3) . . ? CD12 CD10 CD09 119.8(3) . . ? CD06 CD10 CD09 109.7(2) . . ? CD02 CD11 CD15 119.8(3) . . ? CD02 CD11 CD12 120.5(3) . . ? CD15 CD11 CD12 110.8(2) . . ? CD10 CD12 CD13 119.9(3) . . ? CD10 CD12 CD11 119.7(3) . . ? CD13 CD12 CD11 105.8(2) . . ? CD54 CD13 CD14 119.9(3) . . ? CD54 CD13 CD12 120.0(3) . . ? CD14 CD13 CD12 108.5(2) . . ? CD58 CD14 CD15 119.8(3) . . ? CD58 CD14 CD13 120.2(3) . . ? CD15 CD14 CD13 109.3(2) . . ? CD17 CD15 CD14 120.2(3) . . ? CD17 CD15 CD11 120.8(3) . . ? CD14 CD15 CD11 105.6(2) . . ? CD03 CD16 CD17 119.7(3) . . ? CD03 CD16 CD20 120.1(3) . . ? CD17 CD16 CD20 108.6(2) . . ? CD15 CD17 CD16 119.5(3) . . ? CD15 CD17 CD18 120.0(3) . . ? CD16 CD17 CD18 108.0(2) . . ? CD59 CD18 CD19 119.7(3) . . ? CD59 CD18 CD17 119.8(3) . . ? CD19 CD18 CD17 107.6(2) . . ? CD38 CD19 CD18 120.5(3) . . ? CD38 CD19 CD20 119.6(3) . . ? CD18 CD19 CD20 108.7(2) . . ? CD22 CD20 CD16 120.2(3) . . ? CD22 CD20 CD19 120.1(3) . . ? CD16 CD20 CD19 107.1(2) . . ? CD04 CD21 CD25 119.6(3) . . ? CD04 CD21 CD22 120.4(3) . . ? CD25 CD21 CD22 108.3(2) . . ? CD20 CD22 CD21 119.6(3) . . ? CD20 CD22 CD23 120.1(3) . . ? CD21 CD22 CD23 109.3(2) . . ? CD39 CD23 CD24 120.6(3) . . ? CD39 CD23 CD22 119.6(3) . . ? CD24 CD23 CD22 105.5(2) . . ? CD43 CD24 CD25 119.7(3) . . ? CD43 CD24 CD23 119.5(3) . . ? CD25 CD24 CD23 110.5(2) . . ? CD27 CD25 CD21 119.9(3) . . ? CD27 CD25 CD24 120.3(3) . . ? CD21 CD25 CD24 106.5(2) . . ? CD05 CD26 CD30 120.8(3) . . ? CD05 CD26 CD27 119.5(3) . . ? CD30 CD26 CD27 106.6(2) . . ? CD25 CD27 CD28 119.7(3) . . ? CD25 CD27 CD26 120.4(3) . . ? CD28 CD27 CD26 110.8(2) . . ? CD44 CD28 CD27 120.4(3) . . ? CD44 CD28 CD29 120.3(3) . . ? CD27 CD28 CD29 105.1(2) . . ? CD48 CD29 CD28 119.7(3) . . ? CD48 CD29 CD30 120.4(3) . . ? CD28 CD29 CD30 110.1(2) . . ? CD07 CD30 CD26 119.4(3) . . ? CD07 CD30 CD29 119.8(3) . . ? CD26 CD30 CD29 107.5(2) . . ? CD36 CD31 CD35 120.3(3) . . ? CD36 CD31 CD32 119.9(3) . . ? CD35 CD31 CD32 107.8(2) . . ? CD41 CD32 CD33 120.1(3) . . ? CD41 CD32 CD31 119.8(3) . . ? CD33 CD32 CD31 107.9(2) . . ? CD46 CD33 CD32 120.1(3) . . ? CD46 CD33 CD34 120.1(3) . . ? CD32 CD33 CD34 108.2(2) . . ? CD51 CD34 CD35 120.0(3) . . ? CD51 CD34 CD33 119.8(3) . . ? CD35 CD34 CD33 107.7(2) . . ? CD56 CD35 CD31 119.4(3) . . ? CD56 CD35 CD34 120.5(3) . . ? CD31 CD35 CD34 108.4(2) . . ? CD31 CD36 CD40 120.3(3) . . ? CD31 CD36 CD37 120.2(3) . . ? CD40 CD36 CD37 107.8(2) . . ? CD60 CD37 CD36 119.6(3) . . ? CD60 CD37 CD38 119.7(3) . . ? CD36 CD37 CD38 108.4(2) . . ? CD19 CD38 CD39 120.2(3) . . ? CD19 CD38 CD37 119.9(3) . . ? CD39 CD38 CD37 107.5(2) . . ? CD23 CD39 CD38 120.3(3) . . ? CD23 CD39 CD40 119.9(3) . . ? CD38 CD39 CD40 108.4(2) . . ? CD42 CD40 CD36 119.9(3) . . ? CD42 CD40 CD39 119.6(3) . . ? CD36 CD40 CD39 107.9(2) . . ? CD32 CD41 CD42 120.4(3) . . ? CD32 CD41 CD45 120.0(3) . . ? CD42 CD41 CD45 107.1(2) . . ? CD40 CD42 CD41 119.7(3) . . ? CD40 CD42 CD43 120.5(3) . . ? CD41 CD42 CD43 109.6(2) . . ? CD24 CD43 CD42 119.8(3) . . ? CD24 CD43 CD44 120.2(3) . . ? CD42 CD43 CD44 106.4(2) . . ? CD28 CD44 CD45 119.7(3) . . ? CD28 CD44 CD43 119.7(3) . . ? CD45 CD44 CD43 108.9(2) . . ? CD47 CD45 CD44 120.2(3) . . ? CD47 CD45 CD41 119.9(3) . . ? CD44 CD45 CD41 107.9(2) . . ? CD33 CD46 CD50 120.0(3) . . ? CD33 CD46 CD47 119.8(3) . . ? CD50 CD46 CD47 107.3(2) . . ? CD45 CD47 CD48 120.1(3) . . ? CD45 CD47 CD46 120.2(3) . . ? CD48 CD47 CD46 108.1(2) . . ? CD29 CD48 CD47 119.9(3) . . ? CD29 CD48 CD49 119.5(3) . . ? CD47 CD48 CD49 108.6(2) . . ? CD08 CD49 CD48 120.0(3) . . ? CD08 CD49 CD50 119.1(3) . . ? CD48 CD49 CD50 106.8(2) . . ? CD52 CD50 CD46 119.9(3) . . ? CD52 CD50 CD49 120.2(3) . . ? CD46 CD50 CD49 109.2(2) . . ? CD34 CD51 CD55 119.6(3) . . ? CD34 CD51 CD52 119.9(3) . . ? CD55 CD51 CD52 110.9(2) . . ? CD50 CD52 CD51 120.2(3) . . ? CD50 CD52 CD53 120.2(3) . . ? CD51 CD52 CD53 105.3(2) . . ? CD09 CD53 CD54 119.8(3) . . ? CD09 CD53 CD52 119.3(3) . . ? CD54 CD53 CD52 109.4(2) . . ? CD13 CD54 CD53 119.9(3) . . ? CD13 CD54 CD55 120.0(3) . . ? CD53 CD54 CD55 108.3(2) . . ? CD57 CD55 CD51 120.3(3) . . ? CD57 CD55 CD54 119.8(3) . . ? CD51 CD55 CD54 106.1(2) . . ? CD35 CD56 CD60 120.6(3) . . ? CD35 CD56 CD57 119.6(3) . . ? CD60 CD56 CD57 109.3(2) . . ? CD55 CD57 CD58 120.4(3) . . ? CD55 CD57 CD56 120.0(3) . . ? CD58 CD57 CD56 107.4(2) . . ? CD14 CD58 CD57 119.7(3) . . ? CD14 CD58 CD59 119.9(3) . . ? CD57 CD58 CD59 107.7(2) . . ? CD18 CD59 CD60 119.9(3) . . ? CD18 CD59 CD58 120.2(3) . . ? CD60 CD59 CD58 109.0(2) . . ? CD37 CD60 CD56 119.9(3) . . ? CD37 CD60 CD59 120.3(3) . . ? CD56 CD60 CD59 106.6(2) . . ? C43 N41 C41 111.6(7) . . ? C43 N41 C42 111.7(6) . . ? C41 N41 C42 102.3(6) . . ? C44 C41 N41 109.4(5) . . ? C44 C41 H41A 109.8 . . ? N41 C41 H41A 109.8 . . ? C44 C41 H41B 109.8 . . ? N41 C41 H41B 109.8 . . ? H41A C41 H41B 108.3 . . ? N41 C42 C45 111.8(5) . . ? N41 C42 H42A 109.3 . . ? C45 C42 H42A 109.3 . . ? N41 C42 H42B 109.3 . . ? C45 C42 H42B 109.3 . . ? H42A C42 H42B 107.9 . . ? N41 C43 C46 113.7(5) . . ? N41 C43 H43A 108.8 . . ? C46 C43 H43A 108.8 . . ? N41 C43 H43B 108.8 . . ? C46 C43 H43B 108.8 . . ? H43A C43 H43B 107.7 . . ? N42 C44 C41 113.9(6) . . ? N42 C44 H44A 108.8 . . ? C41 C44 H44A 108.8 . . ? N42 C44 H44B 108.8 . . ? C41 C44 H44B 108.8 . . ? H44A C44 H44B 107.7 . . ? N42 C45 C42 104.3(4) . . ? N42 C45 H45A 110.9 . . ? C42 C45 H45A 110.9 . . ? N42 C45 H45B 110.9 . . ? C42 C45 H45B 110.9 . . ? H45A C45 H45B 108.9 . . ? N42 C46 C43 106.9(5) . . ? N42 C46 H46A 110.3 . . ? C43 C46 H46A 110.3 . . ? N42 C46 H46B 110.3 . . ? C43 C46 H46B 110.3 . . ? H46A C46 H46B 108.6 . . ? C44 N42 C46 111.5(5) . . ? C44 N42 C47 116.2(5) . . ? C46 N42 C47 110.9(5) . . ? C44 N42 C45 103.1(5) . . ? C46 N42 C45 112.4(5) . . ? C47 N42 C45 102.1(5) . . ? N42 C47 H47A 109.5 . . ? N42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? N42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C53 N51 C51 111.5(7) . . ? C53 N51 C52 111.7(6) . . ? C51 N51 C52 102.3(6) . . ? C54 C51 N51 109.3(5) . . ? C54 C51 H51A 109.8 . . ? N51 C51 H51A 109.8 . . ? C54 C51 H51B 109.8 . . ? N51 C51 H51B 109.8 . . ? H51A C51 H51B 108.3 . . ? N51 C52 C55 111.9(5) . . ? N51 C52 H52A 109.2 . . ? C55 C52 H52A 109.2 . . ? N51 C52 H52B 109.2 . . ? C55 C52 H52B 109.2 . . ? H52A C52 H52B 107.9 . . ? N51 C53 C56 113.8(5) . . ? N51 C53 H53A 108.8 . . ? C56 C53 H53A 108.8 . . ? N51 C53 H53B 108.8 . . ? C56 C53 H53B 108.8 . . ? H53A C53 H53B 107.7 . . ? N52 C54 C51 114.0(6) . . ? N52 C54 H54A 108.7 . . ? C51 C54 H54A 108.7 . . ? N52 C54 H54B 108.7 . . ? C51 C54 H54B 108.7 . . ? H54A C54 H54B 107.6 . . ? N52 C55 C52 104.3(4) . . ? N52 C55 H55A 110.9 . . ? C52 C55 H55A 110.9 . . ? N52 C55 H55B 110.9 . . ? C52 C55 H55B 110.9 . . ? H55A C55 H55B 108.9 . . ? N52 C56 C53 106.9(5) . . ? N52 C56 H56A 110.4 . . ? C53 C56 H56A 110.3 . . ? N52 C56 H56B 110.4 . . ? C53 C56 H56B 110.3 . . ? H56A C56 H56B 108.6 . . ? C54 N52 C56 111.5(5) . . ? C54 N52 C57 116.2(5) . . ? C56 N52 C57 110.9(5) . . ? C54 N52 C55 103.2(5) . . ? C56 N52 C55 112.3(5) . . ? C57 N52 C55 102.2(5) . . ? N52 C57 H57A 109.5 . . ? N52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? N52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C63 N61 C61 111.5(7) . . ? C63 N61 C62 111.8(6) . . ? C61 N61 C62 102.3(6) . . ? C64 C61 N61 109.2(5) . . ? C64 C61 H61A 109.8 . . ? N61 C61 H61A 109.8 . . ? C64 C61 H61B 109.8 . . ? N61 C61 H61B 109.8 . . ? H61A C61 H61B 108.3 . . ? N61 C62 C65 111.8(5) . . ? N61 C62 H62A 109.3 . . ? C65 C62 H62A 109.3 . . ? N61 C62 H62B 109.3 . . ? C65 C62 H62B 109.3 . . ? H62A C62 H62B 107.9 . . ? N61 C63 C66 113.7(5) . . ? N61 C63 H63A 108.8 . . ? C66 C63 H63A 108.8 . . ? N61 C63 H63B 108.8 . . ? C66 C63 H63B 108.8 . . ? H63A C63 H63B 107.7 . . ? N62 C64 C61 113.9(6) . . ? N62 C64 H64A 108.8 . . ? C61 C64 H64A 108.8 . . ? N62 C64 H64B 108.8 . . ? C61 C64 H64B 108.8 . . ? H64A C64 H64B 107.7 . . ? N62 C65 C62 104.2(4) . . ? N62 C65 H65A 110.9 . . ? C62 C65 H65A 110.9 . . ? N62 C65 H65B 110.9 . . ? C62 C65 H65B 110.9 . . ? H65A C65 H65B 108.9 . . ? N62 C66 C63 106.9(5) . . ? N62 C66 H66A 110.4 . . ? C63 C66 H66A 110.3 . . ? N62 C66 H66B 110.3 . . ? C63 C66 H66B 110.3 . . ? H66A C66 H66B 108.6 . . ? C64 N62 C66 111.5(5) . . ? C64 N62 C67 116.1(5) . . ? C66 N62 C67 111.0(5) . . ? C64 N62 C65 103.1(5) . . ? C66 N62 C65 112.3(5) . . ? C67 N62 C65 102.3(5) . . ? N62 C67 H67A 109.5 . . ? N62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? N62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 27.27 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.539 _refine_diff_density_min -0.488 _refine_diff_density_rms 0.131