# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Volker Bohmer' _publ_contact_author_address ; Abteilung Lehramt Chemie Johannes Gutenberg Universitat Duesbergweg 10-14 mainz 55099 GERMANY ; _publ_contact_author_email VBOEHMER@MAIL.UNI-MAINZ.DE _publ_section_title ; Synthesis of Huge Macrocycles Using Twice a Calix[4]arene as Template ; loop_ _publ_author_name 'Volker Bohmer' 'Michael Bolte' 'Yudong Cao.' 'Myroslav O. Vysotsky' 'Le-Yong Wang.' data_boeh33 _database_code_depnum_ccdc_archive 'CCDC 265476' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H163 N8 O25.50' _chemical_formula_weight 1981.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.8106(15) _cell_length_b 23.1537(18) _cell_length_c 28.968(2) _cell_angle_alpha 98.409(6) _cell_angle_beta 104.443(6) _cell_angle_gamma 102.706(6) _cell_volume 11645.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 31623 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 25.5 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.130 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4284 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9672 _exptl_absorpt_correction_T_max 0.9718 _exptl_absorpt_process_details . _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 93167 _diffrn_reflns_av_R_equivalents 0.1984 _diffrn_reflns_av_sigmaI/netI 0.1692 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 3.56 _diffrn_reflns_theta_max 25.03 _reflns_number_total 38675 _reflns_number_gt 17309 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 38675 _refine_ls_number_parameters 2548 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.2387 _refine_ls_R_factor_gt 0.1560 _refine_ls_wR_factor_ref 0.4450 _refine_ls_wR_factor_gt 0.3756 _refine_ls_goodness_of_fit_ref 1.252 _refine_ls_restrained_S_all 1.254 _refine_ls_shift/su_max 9.128 _refine_ls_shift/su_mean 0.013 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 C1 C 0.5225(5) 0.6888(5) 0.9867(3) 0.070(2) Uani 1 1 d . . . H1A H 0.4923 0.6510 0.9921 0.084 Uiso 1 1 calc R . . H1B H 0.5031 0.7227 0.9987 0.084 Uiso 1 1 calc R . . C2 C 0.7425(5) 0.6167(4) 1.0814(3) 0.061(2) Uani 1 1 d . . . H2A H 0.6994 0.5835 1.0818 0.073 Uiso 1 1 calc R . . H2B H 0.7738 0.6348 1.1155 0.073 Uiso 1 1 calc R . . C3 C 0.7655(4) 0.5066(3) 0.9242(3) 0.0513(17) Uani 1 1 d . . . H3A H 0.7246 0.4705 0.9227 0.062 Uiso 1 1 calc R . . H3B H 0.8038 0.4924 0.9110 0.062 Uiso 1 1 calc R . . C4 C 0.5403(4) 0.5754(3) 0.8298(3) 0.0534(17) Uani 1 1 d . . . H4A H 0.5111 0.5369 0.8349 0.064 Uiso 1 1 calc R . . H4B H 0.5253 0.5748 0.7944 0.064 Uiso 1 1 calc R . . C11 C 0.5142(4) 0.6836(4) 0.9340(3) 0.062(2) Uani 1 1 d . . . C12 C 0.5214(4) 0.6326(4) 0.9051(3) 0.060(2) Uani 1 1 d . . . C13 C 0.5212(4) 0.6283(3) 0.8571(3) 0.0540(18) Uani 1 1 d . . . C14 C 0.5087(4) 0.6768(3) 0.8352(3) 0.0515(17) Uani 1 1 d . . . H14 H 0.5089 0.6755 0.8023 0.062 Uiso 1 1 calc R . . C15 C 0.4962(4) 0.7268(3) 0.8616(3) 0.0562(18) Uani 1 1 d . . . C16 C 0.5008(4) 0.7312(4) 0.9101(3) 0.0574(18) Uani 1 1 d . . . H16 H 0.4949 0.7668 0.9280 0.069 Uiso 1 1 calc R . . O12 O 0.5320(3) 0.5845(3) 0.9274(2) 0.0682(16) Uani 1 1 d . . . C17 C 0.4605(6) 0.5440(5) 0.9231(5) 0.097(4) Uani 1 1 d . . . H17A H 0.4690 0.5109 0.9395 0.145 Uiso 1 1 calc R . . H17B H 0.4330 0.5274 0.8885 0.145 Uiso 1 1 calc R . . H17C H 0.4304 0.5660 0.9384 0.145 Uiso 1 1 calc R . . N18 N 0.4757(4) 0.7711(3) 0.8351(2) 0.0599(16) Uani 1 1 d . . . H18 H 0.4553 0.7596 0.8033 0.072 Uiso 1 1 calc R . . C18 C 0.4860(5) 0.8313(4) 0.8566(3) 0.0584(19) Uani 1 1 d . . . O18 O 0.5288(4) 0.8560(3) 0.8976(2) 0.0691(15) Uani 1 1 d . . . N19 N 0.4433(4) 0.8581(3) 0.8263(2) 0.0584(15) Uani 1 1 d . . . H19 H 0.4212 0.8372 0.7962 0.070 Uiso 1 1 calc R . . C21 C 0.7120(4) 0.6646(4) 1.0585(2) 0.058(2) Uani 1 1 d . . . C22 C 0.6342(5) 0.6586(4) 1.0404(3) 0.062(2) Uani 1 1 d . . . C23 C 0.6071(4) 0.7002(4) 1.0151(3) 0.062(2) Uani 1 1 d . . . C24 C 0.6583(5) 0.7497(4) 1.0116(3) 0.069(2) Uani 1 1 d . . . H24 H 0.6403 0.7783 0.9948 0.083 Uiso 1 1 calc R . . C25 C 0.7370(5) 0.7596(4) 1.0321(3) 0.062(2) Uani 1 1 d . . . C26 C 0.7628(4) 0.7149(4) 1.0538(3) 0.059(2) Uani 1 1 d . . . H26 H 0.8160 0.7193 1.0656 0.071 Uiso 1 1 calc R . . O22 O 0.5820(3) 0.6090(3) 1.04625(19) 0.0656(15) Uani 1 1 d . . . C27 C 0.5548(5) 0.6251(5) 1.0872(3) 0.074(3) Uani 1 1 d . . . H27A H 0.5186 0.5896 1.0905 0.112 Uiso 1 1 calc R . . H27B H 0.5294 0.6573 1.0820 0.112 Uiso 1 1 calc R . . H27C H 0.5979 0.6395 1.1169 0.112 Uiso 1 1 calc R . . N28 N 0.7850(4) 0.8139(4) 1.0280(3) 0.079(2) Uani 1 1 d . . . H28 H 0.7660 0.8302 1.0037 0.095 Uiso 1 1 calc R . . C28 C 0.8577(5) 0.8445(5) 1.0570(3) 0.071(3) Uani 1 1 d . . . O28 O 0.8964(4) 0.8215(3) 1.0859(2) 0.0732(16) Uani 1 1 d . . . N29 N 0.8789(4) 0.9005(4) 1.0502(3) 0.088(3) Uani 1 1 d . . . H29 H 0.8434 0.9128 1.0311 0.106 Uiso 1 1 calc R . . C31 C 0.8020(4) 0.5390(3) 0.9759(3) 0.0519(17) Uani 1 1 d . . . C32 C 0.7588(4) 0.5593(3) 1.0045(3) 0.0512(17) Uani 1 1 d . . . C33 C 0.7909(4) 0.5911(4) 1.0527(2) 0.0546(19) Uani 1 1 d . . . C34 C 0.8684(5) 0.6005(4) 1.0735(3) 0.062(2) Uani 1 1 d . . . H34 H 0.8909 0.6210 1.1067 0.074 Uiso 1 1 calc R . . C35 C 0.9140(5) 0.5807(4) 1.0470(3) 0.062(2) Uani 1 1 d . . . C36 C 0.8809(4) 0.5495(4) 0.9989(3) 0.060(2) Uani 1 1 d . . . H36 H 0.9117 0.5349 0.9810 0.071 Uiso 1 1 calc R . . O32 O 0.6820(3) 0.5512(2) 0.98314(18) 0.0556(13) Uani 1 1 d . . . C37 C 0.6351(5) 0.4959(4) 0.9896(3) 0.070(2) Uani 1 1 d . . . H37A H 0.5814 0.4923 0.9738 0.106 Uiso 1 1 calc R . . H37B H 0.6429 0.4971 1.0245 0.106 Uiso 1 1 calc R . . H37C H 0.6494 0.4610 0.9749 0.106 Uiso 1 1 calc R . . N38 N 0.9925(4) 0.5908(4) 1.0709(2) 0.0682(19) Uani 1 1 d . . . H38 H 1.0048 0.5846 1.1008 0.082 Uiso 1 1 calc R . . C38 C 1.0509(4) 0.6093(3) 1.0514(3) 0.0535(17) Uani 1 1 d . . . O38 O 1.0395(3) 0.6153(3) 1.0090(2) 0.0682(14) Uani 1 1 d . . . N39 N 1.1198(4) 0.6184(3) 1.0830(2) 0.0632(16) Uani 1 1 d . . . H39 H 1.1208 0.6147 1.1130 0.076 Uiso 1 1 calc R . . C41 C 0.6252(4) 0.5805(3) 0.8476(2) 0.0464(15) Uani 1 1 d . . . C42 C 0.6543(4) 0.5389(3) 0.8721(3) 0.0499(16) Uani 1 1 d . . . C43 C 0.7309(4) 0.5475(3) 0.8918(2) 0.0460(15) Uani 1 1 d . . . C44 C 0.7803(4) 0.5973(3) 0.8851(2) 0.0494(16) Uani 1 1 d . . . H44 H 0.8336 0.6038 0.8986 0.059 Uiso 1 1 calc R . . C45 C 0.7536(4) 0.6378(3) 0.8593(3) 0.0498(16) Uani 1 1 d . . . C46 C 0.6771(4) 0.6304(3) 0.8419(3) 0.0501(17) Uani 1 1 d . . . H46 H 0.6588 0.6594 0.8258 0.060 Uiso 1 1 calc R . . O42 O 0.6027(3) 0.4870(2) 0.8764(2) 0.0584(13) Uani 1 1 d . . . C47 C 0.5863(5) 0.4374(4) 0.8362(3) 0.068(2) Uani 1 1 d . . . H47A H 0.5507 0.4022 0.8405 0.103 Uiso 1 1 calc R . . H47B H 0.6336 0.4271 0.8346 0.103 Uiso 1 1 calc R . . H47C H 0.5635 0.4489 0.8058 0.103 Uiso 1 1 calc R . . N48 N 0.8093(4) 0.6873(3) 0.8545(3) 0.0624(17) Uani 1 1 d . . . H48 H 0.8568 0.6906 0.8707 0.075 Uiso 1 1 calc R . . C48 C 0.7982(4) 0.7299(3) 0.8282(3) 0.0498(16) Uani 1 1 d . . . O48 O 0.7376(3) 0.7307(3) 0.8025(2) 0.0704(15) Uani 1 1 d . . . N49 N 0.8655(4) 0.7731(3) 0.8351(3) 0.0625(17) Uani 1 1 d . . . H49 H 0.9063 0.7692 0.8559 0.075 Uiso 1 1 calc R . . C101 C 0.5405(15) 1.053(2) 0.9836(14) 0.43(4) Uani 1 1 d D . . H10A H 0.5917 1.0533 0.9802 0.516 Uiso 1 1 calc R . . H10B H 0.5233 1.0216 1.0010 0.516 Uiso 1 1 calc R . . C102 C 0.534(3) 1.1167(17) 1.0045(14) 0.62(7) Uani 1 1 d D . . H10C H 0.4817 1.1205 0.9897 0.744 Uiso 1 1 calc R . . H10D H 0.5430 1.1229 1.0403 0.744 Uiso 1 1 calc R . . C103 C 0.5935(13) 1.1645(14) 0.9921(7) 0.264(18) Uani 1 1 d D . . H10E H 0.5659 1.1763 0.9627 0.317 Uiso 1 1 calc R . . H10F H 0.6094 1.2006 1.0191 0.317 Uiso 1 1 calc R . . C104 C 0.6636(14) 1.1545(8) 0.9832(6) 0.198(11) Uani 1 1 d . . . H10G H 0.6940 1.1441 1.0124 0.238 Uiso 1 1 calc R . . H10H H 0.6500 1.1194 0.9556 0.238 Uiso 1 1 calc R . . C105 C 0.7100(9) 1.2057(5) 0.9722(5) 0.111(4) Uani 1 1 d . . . H10I H 0.7271 1.2397 1.0010 0.133 Uiso 1 1 calc R . . H10J H 0.6781 1.2184 0.9449 0.133 Uiso 1 1 calc R . . C106 C 0.7785(7) 1.1950(4) 0.9588(4) 0.090(3) Uani 1 1 d . . . H10K H 0.7614 1.1616 0.9296 0.109 Uiso 1 1 calc R . . H10L H 0.8044 1.2319 0.9498 0.109 Uiso 1 1 calc R . . C107 C 0.8340(10) 1.1798(6) 0.9974(5) 0.126(5) Uani 1 1 d . . . H10M H 0.8082 1.1429 1.0064 0.152 Uiso 1 1 calc R . . H10N H 0.8511 1.2132 1.0266 0.152 Uiso 1 1 calc R . . C108 C 0.9041(12) 1.1691(9) 0.9835(6) 0.198(11) Uani 1 1 d . . . H10O H 0.9305 1.2062 0.9751 0.238 Uiso 1 1 calc R . . H10P H 0.8871 1.1360 0.9541 0.238 Uiso 1 1 calc R . . C109 C 0.9617(18) 1.1522(11) 1.0250(9) 0.35(3) Uani 1 1 d . . . H10Q H 1.0109 1.1830 1.0322 0.423 Uiso 1 1 calc R . . H10R H 0.9440 1.1584 1.0544 0.423 Uiso 1 1 calc R . . C110 C 0.9752(9) 1.1067(5) 1.0224(4) 0.114(5) Uani 1 1 d . . . H11A H 0.9851 1.0971 0.9906 0.137 Uiso 1 1 calc R . . H11B H 0.9282 1.0763 1.0210 0.137 Uiso 1 1 calc R . . C191 C 0.4294(4) 0.9167(3) 0.8370(3) 0.0586(19) Uani 1 1 d . . . C192 C 0.4632(6) 0.9559(4) 0.8813(4) 0.077(2) Uani 1 1 d . . . H192 H 0.4989 0.9460 0.9064 0.092 Uiso 1 1 calc R . . C193 C 0.4442(6) 1.0111(4) 0.8890(4) 0.077(2) Uani 1 1 d . . . O193 O 0.4772(5) 1.0510(3) 0.9319(3) 0.091(2) Uani 1 1 d . . . C194 C 0.3918(5) 1.0245(4) 0.8522(4) 0.071(2) Uani 1 1 d . . . H194 H 0.3783 1.0615 0.8576 0.086 Uiso 1 1 calc R . . C195 C 0.3594(5) 0.9850(4) 0.8083(4) 0.072(2) Uani 1 1 d . . . O195 O 0.3089(5) 1.0036(3) 0.7751(3) 0.099(2) Uani 1 1 d . . . C196 C 0.3775(5) 0.9291(4) 0.7999(3) 0.066(2) Uani 1 1 d . . . H196 H 0.3545 0.9010 0.7696 0.079 Uiso 1 1 calc R . . C201 C 1.2166(6) 1.0014(5) 1.1582(4) 0.081(3) Uani 1 1 d . . . H20A H 1.2168 1.0440 1.1690 0.097 Uiso 1 1 calc R . . H20B H 1.2502 0.9900 1.1855 0.097 Uiso 1 1 calc R . . C202 C 1.2455(8) 0.9971(9) 1.1191(6) 0.138(5) Uani 1 1 d . . . H20C H 1.2161 1.0129 1.0929 0.166 Uiso 1 1 calc R . . H20D H 1.2417 0.9542 1.1061 0.166 Uiso 1 1 calc R . . C203 C 1.3306(10) 1.0349(7) 1.1369(7) 0.139(6) Uani 1 1 d . . . H20E H 1.3522 1.0335 1.1090 0.167 Uiso 1 1 calc R . . H20F H 1.3337 1.0777 1.1497 0.167 Uiso 1 1 calc R . . C204 C 1.3760(7) 1.0108(5) 1.1758(5) 0.099(3) Uani 1 1 d . . . H20G H 1.3473 1.0067 1.2000 0.119 Uiso 1 1 calc R . . H20H H 1.4236 1.0433 1.1922 0.119 Uiso 1 1 calc R . . C205 C 1.3994(9) 0.9534(5) 1.1672(7) 0.140(7) Uani 1 1 d D . . H20I H 1.3542 0.9240 1.1433 0.168 Uiso 1 1 calc R . . H20J H 1.4380 0.9620 1.1496 0.168 Uiso 1 1 calc R . . C206 C 1.4276(13) 0.9212(7) 1.2008(7) 0.210(13) Uani 1 1 d D . . H20K H 1.3884 0.9065 1.2168 0.252 Uiso 1 1 calc R . . H20L H 1.4728 0.9485 1.2263 0.252 Uiso 1 1 calc R . . C207 C 1.4508(9) 0.8650(6) 1.1758(5) 0.159(8) Uani 1 1 d D . . H20M H 1.4066 0.8380 1.1494 0.191 Uiso 1 1 calc R . . H20N H 1.4925 0.8792 1.1616 0.191 Uiso 1 1 calc R . . C208 C 1.4752(9) 0.8333(8) 1.2129(5) 0.204(12) Uani 1 1 d D . . H20O H 1.4331 0.8210 1.2272 0.245 Uiso 1 1 calc R . . H20P H 1.5185 0.8616 1.2391 0.245 Uiso 1 1 calc R . . C209 C 1.5005(7) 0.7749(9) 1.1953(5) 0.153(8) Uani 1 1 d D . . H20Q H 1.5534 0.7882 1.1936 0.184 Uiso 1 1 calc R . . H20R H 1.5011 0.7501 1.2204 0.184 Uiso 1 1 calc R . . C210 C 1.4505(8) 0.7339(8) 1.1454(5) 0.47(3) Uani 1 1 d D . . H21A H 1.4422 0.7573 1.1194 0.560 Uiso 1 1 calc R . . H21B H 1.4722 0.7006 1.1352 0.560 Uiso 1 1 calc R . . C291 C 0.9517(5) 0.9432(4) 1.0698(3) 0.073(2) Uani 1 1 d . . . C292 C 1.0127(5) 0.9329(4) 1.1017(3) 0.072(2) Uani 1 1 d . . . H292 H 1.0080 0.8963 1.1133 0.087 Uiso 1 1 calc R . . C293 C 1.0812(5) 0.9773(4) 1.1166(3) 0.065(2) Uani 1 1 d . . . O293 O 1.1413(4) 0.9637(3) 1.1474(2) 0.0804(17) Uani 1 1 d . . . C294 C 1.0899(6) 1.0325(4) 1.1022(3) 0.074(2) Uani 1 1 d . . . H294 H 1.1373 1.0627 1.1136 0.088 Uiso 1 1 calc R . . C295 C 1.0257(6) 1.0420(4) 1.0702(3) 0.069(2) Uani 1 1 d . . . O295 O 1.0352(5) 1.0967(3) 1.0579(2) 0.091(2) Uani 1 1 d . . . C296 C 0.9576(6) 0.9984(5) 1.0544(3) 0.074(3) Uani 1 1 d . . . H296 H 0.9145 1.0054 1.0331 0.089 Uiso 1 1 calc R . . C301 C 1.2210(8) 0.5888(5) 0.9355(6) 0.105(5) Uani 1 1 d . . . H30A H 1.1835 0.6130 0.9309 0.127 Uiso 1 1 calc R . . H30B H 1.1951 0.5484 0.9394 0.127 Uiso 1 1 calc R . . C302 C 1.2496(9) 0.5819(5) 0.8922(7) 0.131(6) Uani 1 1 d . . . H30C H 1.2056 0.5626 0.8629 0.157 Uiso 1 1 calc R . . H30D H 1.2828 0.5540 0.8959 0.157 Uiso 1 1 calc R . . C303 C 1.2938(6) 0.6402(4) 0.8837(4) 0.085(3) Uani 1 1 d . . . H30E H 1.3406 0.6574 0.9114 0.102 Uiso 1 1 calc R . . H30F H 1.3097 0.6308 0.8539 0.102 Uiso 1 1 calc R . . C304 C 1.2506(6) 0.6878(4) 0.8778(4) 0.080(3) Uani 1 1 d . . . H30G H 1.2029 0.6705 0.8506 0.096 Uiso 1 1 calc R . . H30H H 1.2365 0.6988 0.9080 0.096 Uiso 1 1 calc R . . C305 C 1.2961(8) 0.7441(5) 0.8675(4) 0.101(4) Uani 1 1 d . . . H30I H 1.3491 0.7532 0.8887 0.121 Uiso 1 1 calc R . . H30J H 1.2974 0.7347 0.8333 0.121 Uiso 1 1 calc R . . C306 C 1.2702(16) 0.8002(8) 0.8744(6) 0.211(13) Uani 1 1 d . . . H30K H 1.2380 0.7940 0.8965 0.253 Uiso 1 1 calc R . . H30L H 1.3167 0.8325 0.8936 0.253 Uiso 1 1 calc R . . C307 C 1.2365(12) 0.8232(8) 0.8435(5) 0.161(8) Uani 1 1 d . . . H30M H 1.1931 0.7903 0.8213 0.194 Uiso 1 1 calc R . . H30N H 1.2714 0.8358 0.8241 0.194 Uiso 1 1 calc R . . C308 C 1.2042(8) 0.8772(6) 0.8557(4) 0.108(4) Uani 1 1 d . . . H30O H 1.1935 0.8765 0.8875 0.130 Uiso 1 1 calc R . . H30P H 1.2445 0.9149 0.8602 0.130 Uiso 1 1 calc R . . C309 C 1.1347(5) 0.8805(4) 0.8202(4) 0.073(2) Uani 1 1 d . . . H30Q H 1.0957 0.8412 0.8123 0.087 Uiso 1 1 calc R . . H30R H 1.1466 0.8875 0.7897 0.087 Uiso 1 1 calc R . . C310 C 1.1024(5) 0.9304(4) 0.8388(4) 0.074(2) Uani 1 1 d . . . H31A H 1.0865 0.9212 0.8677 0.089 Uiso 1 1 calc R . . H31B H 1.1433 0.9688 0.8498 0.089 Uiso 1 1 calc R . . C391 C 1.1911(5) 0.6335(4) 1.0735(3) 0.067(2) Uani 1 1 d D . . C392 C 1.1976(5) 0.6180(3) 1.0274(4) 0.067(2) Uani 1 1 d D . . H392 H 1.1540 0.5986 1.0005 0.080 Uiso 1 1 calc R . . C393 C 1.2689(5) 0.6315(5) 1.0217(5) 0.090(3) Uani 1 1 d D . . O393 O 1.2838(4) 0.6186(4) 0.9787(4) 0.106(3) Uani 1 1 d . . . C394 C 1.3330(5) 0.6625(5) 1.0677(6) 0.105(4) Uani 1 1 d DU . . H394 H 1.3841 0.6703 1.0663 0.126 Uiso 1 1 calc R . . C395 C 1.3198(8) 0.6793(5) 1.1109(4) 0.098(3) Uani 1 1 d DU . . O395 O 1.3848(6) 0.7130(3) 1.1580(3) 0.111(3) Uani 1 1 d . . . C396 C 1.2517(6) 0.6630(5) 1.1144(5) 0.092(3) Uani 1 1 d D . . H396 H 1.2429 0.6712 1.1454 0.110 Uiso 1 1 calc R . . C401 C 0.7850(5) 0.9493(4) 0.7066(3) 0.067(2) Uani 1 1 d . . . H40A H 0.8257 0.9468 0.6910 0.080 Uiso 1 1 calc R . . H40B H 0.8012 0.9886 0.7302 0.080 Uiso 1 1 calc R . . C402 C 0.7125(5) 0.9450(4) 0.6688(3) 0.067(2) Uani 1 1 d . . . H40C H 0.6935 0.9033 0.6486 0.080 Uiso 1 1 calc R . . H40D H 0.7240 0.9728 0.6472 0.080 Uiso 1 1 calc R . . C403 C 0.6492(5) 0.9598(4) 0.6883(3) 0.066(2) Uani 1 1 d . . . H40E H 0.6638 1.0036 0.7029 0.079 Uiso 1 1 calc R . . H40F H 0.6438 0.9375 0.7144 0.079 Uiso 1 1 calc R . . C404 C 0.5717(5) 0.9435(4) 0.6489(3) 0.066(2) Uani 1 1 d . . . H40G H 0.5794 0.9591 0.6200 0.079 Uiso 1 1 calc R . . H40H H 0.5527 0.8988 0.6389 0.079 Uiso 1 1 calc R . . C405 C 0.5110(5) 0.9681(4) 0.6647(3) 0.069(2) Uani 1 1 d . . . H40I H 0.5053 0.9549 0.6949 0.082 Uiso 1 1 calc R . . H40J H 0.5275 1.0129 0.6722 0.082 Uiso 1 1 calc R . . C406 C 0.4346(6) 0.9464(4) 0.6256(3) 0.076(2) Uani 1 1 d . . . H40K H 0.4177 0.9017 0.6197 0.091 Uiso 1 1 calc R . . H40L H 0.4420 0.9571 0.5950 0.091 Uiso 1 1 calc R . . C407 C 0.3699(6) 0.9720(4) 0.6370(4) 0.083(3) Uani 1 1 d . . . H40M H 0.3855 1.0167 0.6414 0.099 Uiso 1 1 calc R . . H40N H 0.3239 0.9563 0.6085 0.099 Uiso 1 1 calc R . . C408 C 0.3495(5) 0.9565(4) 0.6820(4) 0.073(2) Uani 1 1 d . . . H40O H 0.3408 0.9123 0.6799 0.088 Uiso 1 1 calc R . . H40P H 0.3928 0.9775 0.7113 0.088 Uiso 1 1 calc R . . C409 C 0.2792(6) 0.9747(5) 0.6873(4) 0.086(3) Uani 1 1 d . . . H40Q H 0.2358 0.9523 0.6584 0.103 Uiso 1 1 calc R . . H40R H 0.2873 1.0184 0.6873 0.103 Uiso 1 1 calc R . . C410 C 0.2579(6) 0.9629(5) 0.7332(4) 0.089(3) Uani 1 1 d . . . H41A H 0.2057 0.9669 0.7302 0.107 Uiso 1 1 calc R . . H41B H 0.2581 0.9209 0.7363 0.107 Uiso 1 1 calc R . . C491 C 0.8756(5) 0.8231(3) 0.8120(3) 0.0568(18) Uani 1 1 d . . . C492 C 0.8179(4) 0.8398(3) 0.7823(3) 0.0512(16) Uani 1 1 d . . . H492 H 0.7665 0.8176 0.7765 0.061 Uiso 1 1 calc R . . C493 C 0.8343(4) 0.8891(3) 0.7606(3) 0.0515(16) Uani 1 1 d . . . O493 O 0.7732(3) 0.9013(2) 0.7313(2) 0.0676(14) Uani 1 1 d . . . C494 C 0.9093(5) 0.9217(3) 0.7691(3) 0.0596(19) Uani 1 1 d . . . H494 H 0.9209 0.9553 0.7543 0.071 Uiso 1 1 calc R . . C495 C 0.9676(4) 0.9046(3) 0.7996(3) 0.0562(18) Uani 1 1 d . . . O495 O 1.0396(3) 0.9390(3) 0.8046(3) 0.0733(16) Uani 1 1 d . . . C496 C 0.9529(4) 0.8553(3) 0.8204(3) 0.0534(17) Uani 1 1 d . . . H496 H 0.9933 0.8431 0.8399 0.064 Uiso 1 1 calc R . . C5 C 0.6174(4) 0.2650(3) 0.7134(2) 0.0464(15) Uani 1 1 d . . . H5A H 0.5661 0.2561 0.7182 0.056 Uiso 1 1 calc R . . H5B H 0.6553 0.2832 0.7457 0.056 Uiso 1 1 calc R . . C6 C 0.4932(4) 0.3795(3) 0.5921(2) 0.0461(15) Uani 1 1 d . . . H6A H 0.4477 0.3620 0.6020 0.055 Uiso 1 1 calc R . . H6B H 0.5009 0.4239 0.5972 0.055 Uiso 1 1 calc R . . C7 C 0.4277(4) 0.1967(3) 0.4563(2) 0.0482(15) Uani 1 1 d . . . H7A H 0.4161 0.1861 0.4204 0.058 Uiso 1 1 calc R . . H7B H 0.3811 0.1790 0.4650 0.058 Uiso 1 1 calc R . . C8 C 0.5423(4) 0.0800(3) 0.5784(3) 0.0503(16) Uani 1 1 d . . . H8A H 0.5554 0.0413 0.5706 0.060 Uiso 1 1 calc R . . H8B H 0.4899 0.0704 0.5814 0.060 Uiso 1 1 calc R . . C51 C 0.6226(4) 0.3099(3) 0.6799(2) 0.0431(14) Uani 1 1 d . . . C52 C 0.5589(4) 0.3277(3) 0.6571(2) 0.0396(13) Uani 1 1 d . . . C53 C 0.5633(4) 0.3654(3) 0.6238(2) 0.0400(13) Uani 1 1 d . . . C54 C 0.6325(4) 0.3875(3) 0.6161(2) 0.0467(15) Uani 1 1 d . . . H54 H 0.6362 0.4145 0.5945 0.056 Uiso 1 1 calc R . . C55 C 0.6978(4) 0.3713(3) 0.6393(2) 0.0474(15) Uani 1 1 d . . . C56 C 0.6919(4) 0.3320(3) 0.6708(2) 0.0469(15) Uani 1 1 d . . . H56 H 0.7354 0.3199 0.6864 0.056 Uiso 1 1 calc R . . O52 O 0.4901(3) 0.3061(2) 0.66609(17) 0.0475(11) Uani 1 1 d . . . C57 C 0.4799(5) 0.3466(4) 0.7050(3) 0.060(2) Uani 1 1 d . . . H57A H 0.4306 0.3299 0.7101 0.091 Uiso 1 1 calc R . . H57B H 0.4813 0.3862 0.6963 0.091 Uiso 1 1 calc R . . H57C H 0.5208 0.3515 0.7350 0.091 Uiso 1 1 calc R . . N58 N 0.7649(3) 0.3967(3) 0.6274(2) 0.0545(14) Uani 1 1 d . . . H58 H 0.7595 0.4202 0.6062 0.065 Uiso 1 1 calc R . . C58 C 0.8359(4) 0.3902(3) 0.6439(3) 0.0543(17) Uani 1 1 d . . . O58 O 0.8521(3) 0.3567(3) 0.6728(2) 0.0672(14) Uani 1 1 d . . . N59 N 0.8865(4) 0.4233(3) 0.6262(3) 0.0664(18) Uani 1 1 d . . . H59 H 0.8709 0.4502 0.6106 0.080 Uiso 1 1 calc R . . C61 C 0.4802(4) 0.3536(3) 0.5390(2) 0.0457(15) Uani 1 1 d . . . C62 C 0.4543(3) 0.2912(3) 0.5209(2) 0.0403(14) Uani 1 1 d . . . C63 C 0.4502(4) 0.2648(3) 0.4733(2) 0.0446(15) Uani 1 1 d . . . C64 C 0.4695(4) 0.3036(3) 0.4424(2) 0.0483(15) Uani 1 1 d . . . H64 H 0.4662 0.2870 0.4097 0.058 Uiso 1 1 calc R . . C65 C 0.4930(4) 0.3654(3) 0.4596(2) 0.0492(16) Uani 1 1 d . . . C66 C 0.4986(4) 0.3916(3) 0.5081(2) 0.0453(14) Uani 1 1 d . . . H66 H 0.5147 0.4343 0.5195 0.054 Uiso 1 1 calc R . . O62 O 0.4374(3) 0.2540(2) 0.55179(16) 0.0466(10) Uani 1 1 d . . . C67 C 0.3601(4) 0.2436(4) 0.5532(3) 0.064(2) Uani 1 1 d . . . H67A H 0.3517 0.2174 0.5760 0.095 Uiso 1 1 calc R . . H67B H 0.3256 0.2240 0.5205 0.095 Uiso 1 1 calc R . . H67C H 0.3501 0.2824 0.5639 0.095 Uiso 1 1 calc R . . N68 N 0.5093(4) 0.4029(3) 0.4260(2) 0.0665(18) Uani 1 1 d . . . H68 H 0.4771 0.3933 0.3965 0.080 Uiso 1 1 calc R . . C68 C 0.5706(4) 0.4524(3) 0.4362(3) 0.0492(17) Uani 1 1 d . . . O68 O 0.6152(3) 0.4726(3) 0.4771(2) 0.0668(14) Uani 1 1 d . . . N69 N 0.5737(4) 0.4752(3) 0.3960(2) 0.0591(16) Uani 1 1 d . . . H69 H 0.5389 0.4556 0.3685 0.071 Uiso 1 1 calc R . . C71 C 0.4915(4) 0.1699(3) 0.4797(2) 0.0432(14) Uani 1 1 d . . . C72 C 0.4843(4) 0.1321(3) 0.5124(2) 0.0424(14) Uani 1 1 d . . . C73 C 0.5451(4) 0.1132(3) 0.5378(2) 0.0445(15) Uani 1 1 d . . . C74 C 0.6137(4) 0.1282(3) 0.5256(2) 0.0468(15) Uani 1 1 d . . . H74 H 0.6556 0.1145 0.5414 0.056 Uiso 1 1 calc R . . C75 C 0.6214(4) 0.1628(3) 0.4907(2) 0.0444(14) Uani 1 1 d . . . C76 C 0.5614(4) 0.1851(3) 0.4693(2) 0.0430(14) Uani 1 1 d . . . H76 H 0.5678 0.2111 0.4472 0.052 Uiso 1 1 calc R . . O72 O 0.4134(3) 0.1139(2) 0.52110(17) 0.0501(11) Uani 1 1 d . . . C77 C 0.3724(5) 0.0534(4) 0.4942(4) 0.073(2) Uani 1 1 d . . . H77A H 0.3234 0.0419 0.5011 0.109 Uiso 1 1 calc R . . H77B H 0.4023 0.0252 0.5040 0.109 Uiso 1 1 calc R . . H77C H 0.3635 0.0519 0.4592 0.109 Uiso 1 1 calc R . . N78 N 0.6924(3) 0.1741(3) 0.4802(2) 0.0512(14) Uani 1 1 d . . . H78 H 0.7311 0.1696 0.5025 0.061 Uiso 1 1 calc R . . C78 C 0.7080(4) 0.1911(3) 0.4402(2) 0.0480(15) Uani 1 1 d . . . O78 O 0.6653(3) 0.2108(2) 0.41161(19) 0.0588(13) Uani 1 1 d . . . N79 N 0.7758(3) 0.1831(3) 0.4356(2) 0.0557(15) Uani 1 1 d . . . H79 H 0.8029 0.1700 0.4592 0.067 Uiso 1 1 calc R . . C81 C 0.5970(4) 0.1174(3) 0.6262(2) 0.0441(15) Uani 1 1 d . . . C82 C 0.5818(4) 0.1689(3) 0.6499(2) 0.0436(15) Uani 1 1 d . . . C83 C 0.6322(4) 0.2061(3) 0.6916(2) 0.0500(17) Uani 1 1 d . . . C84 C 0.7000(4) 0.1925(3) 0.7126(2) 0.0460(15) Uani 1 1 d . . . H84 H 0.7349 0.2182 0.7417 0.055 Uiso 1 1 calc R . . C85 C 0.7166(4) 0.1410(3) 0.6907(3) 0.0510(17) Uani 1 1 d . . . C86 C 0.6666(4) 0.1048(3) 0.6484(3) 0.0507(17) Uani 1 1 d . . . H86 H 0.6787 0.0703 0.6335 0.061 Uiso 1 1 calc R . . O82 O 0.5157(3) 0.1838(2) 0.62784(17) 0.0493(11) Uani 1 1 d . . . C87 C 0.4520(5) 0.1594(4) 0.6442(3) 0.0615(19) Uani 1 1 d . . . H87A H 0.4076 0.1715 0.6270 0.092 Uiso 1 1 calc R . . H87B H 0.4641 0.1748 0.6794 0.092 Uiso 1 1 calc R . . H87C H 0.4406 0.1151 0.6373 0.092 Uiso 1 1 calc R . . N88 N 0.7848(3) 0.1275(3) 0.7142(2) 0.0550(15) Uani 1 1 d . . . H88 H 0.7989 0.1345 0.7463 0.066 Uiso 1 1 calc R . . C88 C 0.8310(4) 0.1041(3) 0.6904(3) 0.0513(17) Uani 1 1 d . . . O88 O 0.8153(3) 0.0898(2) 0.64584(19) 0.0616(13) Uani 1 1 d . . . N89 N 0.8950(3) 0.0995(3) 0.7219(2) 0.0506(14) Uani 1 1 d . . . H89 H 0.8994 0.1108 0.7531 0.061 Uiso 1 1 calc R . . C501 C 1.1898(5) 0.5174(5) 0.5963(5) 0.100(4) Uani 1 1 d . . . H50A H 1.1678 0.4899 0.5638 0.120 Uiso 1 1 calc R . . H50B H 1.2261 0.4996 0.6168 0.120 Uiso 1 1 calc R . . C502 C 1.2302(13) 0.5752(13) 0.5911(12) 0.240(15) Uani 1 1 d . . . H50C H 1.2592 0.5678 0.5677 0.288 Uiso 1 1 calc R . . H50D H 1.2679 0.5959 0.6230 0.288 Uiso 1 1 calc R . . C503 C 1.1855(11) 0.6183(10) 0.5747(8) 0.162(7) Uani 1 1 d . . . H50E H 1.1542 0.6246 0.5969 0.194 Uiso 1 1 calc R . . H50F H 1.2216 0.6579 0.5778 0.194 Uiso 1 1 calc R . . C504 C 1.1400(9) 0.6006(7) 0.5292(6) 0.109(4) Uani 1 1 d . . . H50G H 1.1003 0.5637 0.5277 0.131 Uiso 1 1 calc R . . H50H H 1.1705 0.5886 0.5080 0.131 Uiso 1 1 calc R . . C505 C 1.0993(8) 0.6455(6) 0.5070(5) 0.108(4) Uani 1 1 d . . . H50I H 1.0754 0.6293 0.4716 0.130 Uiso 1 1 calc R . . H50J H 1.1372 0.6846 0.5114 0.130 Uiso 1 1 calc R . . C506 C 1.0367(7) 0.6560(6) 0.5319(4) 0.101(3) Uani 1 1 d . . . H50K H 1.0024 0.6162 0.5304 0.121 Uiso 1 1 calc R . . H50L H 1.0617 0.6756 0.5667 0.121 Uiso 1 1 calc R . . C507 C 0.9891(8) 0.6953(6) 0.5080(5) 0.112(4) Uani 1 1 d . . . H50M H 1.0238 0.7345 0.5084 0.134 Uiso 1 1 calc R . . H50N H 0.9630 0.6750 0.4734 0.134 Uiso 1 1 calc R . . C508 C 0.9305(7) 0.7077(5) 0.5322(5) 0.100(3) Uani 1 1 d . . . H50O H 0.9575 0.7296 0.5663 0.121 Uiso 1 1 calc R . . H50P H 0.8983 0.6682 0.5335 0.121 Uiso 1 1 calc R . . C509 C 0.8787(8) 0.7433(5) 0.5093(6) 0.108(4) Uani 1 1 d . . . H50Q H 0.8478 0.7527 0.5311 0.129 Uiso 1 1 calc R . . H50R H 0.9103 0.7823 0.5067 0.129 Uiso 1 1 calc R . . C510 C 0.8282(7) 0.7129(5) 0.4618(5) 0.092(3) Uani 1 1 d . . . H51A H 0.8575 0.6992 0.4403 0.110 Uiso 1 1 calc R . . H51B H 0.8011 0.7408 0.4469 0.110 Uiso 1 1 calc R . . C591 C 0.9610(4) 0.4205(4) 0.6294(3) 0.062(2) Uani 1 1 d . . . C592 C 1.0101(5) 0.4708(3) 0.6232(3) 0.061(2) Uani 1 1 d . . . H592 H 0.9944 0.5068 0.6202 0.073 Uiso 1 1 calc R . . C593 C 1.0833(5) 0.4685(4) 0.6214(3) 0.064(2) Uani 1 1 d . . . O593 O 1.1291(3) 0.5216(2) 0.6183(3) 0.0771(18) Uani 1 1 d . . . C594 C 1.1073(5) 0.4176(4) 0.6275(4) 0.076(3) Uani 1 1 d . . . H594 H 1.1574 0.4168 0.6271 0.091 Uiso 1 1 calc R . . C595 C 1.0582(5) 0.3672(4) 0.6342(4) 0.068(2) Uani 1 1 d . . . O595 O 1.0874(3) 0.3186(2) 0.6388(3) 0.083(2) Uani 1 1 d . . . C596 C 0.9842(5) 0.3673(4) 0.6353(4) 0.069(2) Uani 1 1 d . . . H596 H 0.9508 0.3328 0.6399 0.082 Uiso 1 1 calc R . . C601 C 0.6309(6) 0.5580(4) 0.2544(4) 0.075(2) Uani 1 1 d . . . H60A H 0.5768 0.5461 0.2539 0.090 Uiso 1 1 calc R . . H60B H 0.6503 0.5215 0.2541 0.090 Uiso 1 1 calc R . . C602 C 0.6379(8) 0.5840(7) 0.2100(4) 0.112(4) Uani 1 1 d . . . H60C H 0.6108 0.5516 0.1806 0.134 Uiso 1 1 calc R . . H60D H 0.6109 0.6162 0.2086 0.134 Uiso 1 1 calc R . . C603 C 0.7128(13) 0.6088(11) 0.2076(6) 0.174(9) Uani 1 1 d . . . H60E H 0.7096 0.6277 0.1789 0.209 Uiso 1 1 calc R . . H60F H 0.7411 0.6409 0.2371 0.209 Uiso 1 1 calc R . . C604 C 0.7527(12) 0.5653(9) 0.2042(6) 0.167(9) Uani 1 1 d . . . H60G H 0.7191 0.5262 0.2050 0.201 Uiso 1 1 calc R . . H60H H 0.7615 0.5608 0.1717 0.201 Uiso 1 1 calc R . . C605 C 0.8201(14) 0.5738(9) 0.2378(13) 0.242(15) Uani 1 1 d . . . H60I H 0.8118 0.5854 0.2699 0.291 Uiso 1 1 calc R . . H60J H 0.8547 0.6100 0.2331 0.291 Uiso 1 1 calc R . . C606 C 0.8692(12) 0.5230(8) 0.2437(8) 0.174(8) Uani 1 1 d . . . H60K H 0.8861 0.5141 0.2143 0.208 Uiso 1 1 calc R . . H60L H 0.9149 0.5388 0.2723 0.208 Uiso 1 1 calc R . . C607 C 0.8208(11) 0.4677(6) 0.2499(7) 0.152(7) Uani 1 1 d . . . H60M H 0.7784 0.4507 0.2194 0.183 Uiso 1 1 calc R . . H60N H 0.7982 0.4790 0.2761 0.183 Uiso 1 1 calc R . . C608 C 0.8573(10) 0.4192(6) 0.2617(6) 0.133(5) Uani 1 1 d . . . H60O H 0.9017 0.4369 0.2911 0.160 Uiso 1 1 calc R . . H60P H 0.8772 0.4062 0.2345 0.160 Uiso 1 1 calc R . . C609 C 0.8099(9) 0.3641(5) 0.2709(4) 0.111(4) Uani 1 1 d . . . H60Q H 0.7665 0.3458 0.2412 0.133 Uiso 1 1 calc R . . H60R H 0.7886 0.3773 0.2974 0.133 Uiso 1 1 calc R . . C610 C 0.8470(8) 0.3149(5) 0.2846(4) 0.101(4) Uani 1 1 d . . . H61A H 0.8612 0.2955 0.2567 0.121 Uiso 1 1 calc R . . H61B H 0.8936 0.3322 0.3125 0.121 Uiso 1 1 calc R . . C691 C 0.6289(5) 0.5287(4) 0.3940(3) 0.063(2) Uani 1 1 d . . . C692 C 0.6230(5) 0.5349(4) 0.3448(3) 0.065(2) Uani 1 1 d . . . H692 H 0.5883 0.5059 0.3173 0.078 Uiso 1 1 calc R . . C693 C 0.6732(5) 0.5880(4) 0.3406(3) 0.065(2) Uani 1 1 d . . . O693 O 0.6733(4) 0.6019(3) 0.2961(2) 0.0707(15) Uani 1 1 d . . . C694 C 0.7216(5) 0.6309(4) 0.3795(3) 0.062(2) Uani 1 1 d . . . H694 H 0.7519 0.6668 0.3745 0.074 Uiso 1 1 calc R . . C695 C 0.7265(5) 0.6222(4) 0.4262(3) 0.066(2) Uani 1 1 d . . . O695 O 0.7738(4) 0.6610(3) 0.4676(3) 0.0769(16) Uani 1 1 d . . . C696 C 0.6782(4) 0.5707(3) 0.4330(3) 0.0543(17) Uani 1 1 d . . . H696 H 0.6800 0.5652 0.4651 0.065 Uiso 1 1 calc R . . C701 C 1.0051(7) 0.1589(8) 0.3277(4) 0.128(5) Uani 1 1 d . . . H70A H 1.0253 0.2030 0.3309 0.154 Uiso 1 1 calc R . . H70B H 0.9759 0.1407 0.2931 0.154 Uiso 1 1 calc R . . C702 C 1.0687(9) 0.1311(12) 0.3429(5) 0.194(11) Uani 1 1 d . . . H70C H 1.0476 0.0866 0.3345 0.233 Uiso 1 1 calc R . . H70D H 1.1042 0.1414 0.3234 0.233 Uiso 1 1 calc R . . C703 C 1.1096(18) 0.148(3) 0.3912(8) 0.43(4) Uani 1 1 d D . . H70E H 1.0830 0.1208 0.4087 0.513 Uiso 1 1 calc R . . H70F H 1.1074 0.1894 0.4036 0.513 Uiso 1 1 calc R . . C704 C 1.1945(11) 0.1472(10) 0.4061(7) 0.159(7) Uani 1 1 d D . . H70G H 1.2263 0.1782 0.4356 0.191 Uiso 1 1 calc R . . H70H H 1.2180 0.1489 0.3791 0.191 Uiso 1 1 calc R . . C705 C 1.1718(14) 0.0836(8) 0.4159(7) 0.177(10) Uani 1 1 d D . . H70I H 1.2081 0.0608 0.4091 0.213 Uiso 1 1 calc R . . H70J H 1.1203 0.0615 0.3941 0.213 Uiso 1 1 calc R . . C706 C 1.1720(12) 0.0885(11) 0.4744(10) 0.205(12) Uani 1 1 d D . . H70K H 1.2208 0.1156 0.4963 0.246 Uiso 1 1 calc R . . H70L H 1.1300 0.1051 0.4801 0.246 Uiso 1 1 calc R . . C707 C 1.1628(13) 0.0319(10) 0.4832(6) 0.38(4) Uani 1 1 d D . . H70M H 1.2008 0.0127 0.4739 0.452 Uiso 1 1 calc R . . H70N H 1.1109 0.0059 0.4655 0.452 Uiso 1 1 calc R . . C708 C 1.1761(12) 0.0441(18) 0.5396(6) 0.28(2) Uani 1 1 d D . . H70O H 1.1980 0.0128 0.5531 0.337 Uiso 1 1 calc R . . H70P H 1.2129 0.0841 0.5550 0.337 Uiso 1 1 calc R . . C709 C 1.1094(6) 0.0430(6) 0.5504(3) 0.088(3) Uani 1 1 d D . . H70Q H 1.0671 0.0128 0.5248 0.106 Uiso 1 1 calc R . . H70R H 1.0993 0.0832 0.5505 0.106 Uiso 1 1 calc R . . C710 C 1.1114(12) 0.0271(10) 0.5997(6) 0.184(10) Uani 1 1 d . . . H71A H 1.1552 0.0554 0.6255 0.221 Uiso 1 1 calc R . . H71B H 1.1166 -0.0146 0.5992 0.221 Uiso 1 1 calc R . . C791 C 0.8075(4) 0.1934(3) 0.3971(2) 0.0484(15) Uani 1 1 d . . . C792 C 0.8663(5) 0.1678(4) 0.3939(3) 0.070(2) Uani 1 1 d . . . H792 H 0.8829 0.1445 0.4167 0.084 Uiso 1 1 calc R . . C793 C 0.9011(5) 0.1757(5) 0.3580(3) 0.079(3) Uani 1 1 d . . . O793 O 0.9577(5) 0.1482(6) 0.3579(3) 0.147(4) Uani 1 1 d . . . C794 C 0.8792(5) 0.2118(4) 0.3246(3) 0.072(2) Uani 1 1 d . . . H794 H 0.9038 0.2184 0.3002 0.086 Uiso 1 1 calc R . . C795 C 0.8207(5) 0.2371(4) 0.3289(3) 0.068(2) Uani 1 1 d . . . O795 O 0.7937(4) 0.2725(3) 0.2972(3) 0.096(2) Uani 1 1 d . . . C796 C 0.7837(5) 0.2277(3) 0.3637(3) 0.060(2) Uani 1 1 d . . . H796 H 0.7423 0.2445 0.3649 0.072 Uiso 1 1 calc R . . C801 C 1.1467(4) 0.0873(4) 0.8286(3) 0.0595(19) Uani 1 1 d . . . H80A H 1.1199 0.0607 0.8463 0.071 Uiso 1 1 calc R . . H80B H 1.1261 0.1231 0.8276 0.071 Uiso 1 1 calc R . . C802 C 1.2318(5) 0.1072(4) 0.8545(3) 0.071(2) Uani 1 1 d . . . H80C H 1.2395 0.1179 0.8901 0.085 Uiso 1 1 calc R . . H80D H 1.2534 0.0727 0.8481 0.085 Uiso 1 1 calc R . . C803 C 1.2748(7) 0.1603(6) 0.8394(5) 0.105(4) Uani 1 1 d . . . H80E H 1.2653 0.1968 0.8565 0.126 Uiso 1 1 calc R . . H80F H 1.3295 0.1634 0.8532 0.126 Uiso 1 1 calc R . . C804 C 1.2641(9) 0.1655(7) 0.7903(7) 0.135(6) Uani 1 1 d . . . H80G H 1.2089 0.1512 0.7730 0.162 Uiso 1 1 calc R . . H80H H 1.2892 0.1380 0.7750 0.162 Uiso 1 1 calc R . . C805 C 1.2949(6) 0.2306(7) 0.7822(9) 0.156(8) Uani 1 1 d . . . H80I H 1.2614 0.2564 0.7886 0.187 Uiso 1 1 calc R . . H80J H 1.3469 0.2497 0.8044 0.187 Uiso 1 1 calc R . . C806 C 1.2956(8) 0.2233(7) 0.7290(9) 0.153(8) Uani 1 1 d . . . H80K H 1.3263 0.1948 0.7230 0.184 Uiso 1 1 calc R . . H80L H 1.3214 0.2630 0.7240 0.184 Uiso 1 1 calc R . . C807 C 1.2179(7) 0.2004(6) 0.6916(7) 0.137(6) Uani 1 1 d . . . H80M H 1.1921 0.1605 0.6963 0.165 Uiso 1 1 calc R . . H80N H 1.2249 0.1942 0.6586 0.165 Uiso 1 1 calc R . . C808 C 1.1656(7) 0.2430(4) 0.6938(5) 0.099(4) Uani 1 1 d . . . H80O H 1.1536 0.2456 0.7253 0.118 Uiso 1 1 calc R . . H80P H 1.1932 0.2841 0.6925 0.118 Uiso 1 1 calc R . . C809 C 1.0923(6) 0.2219(4) 0.6528(6) 0.103(4) Uani 1 1 d . . . H80Q H 1.0621 0.1831 0.6567 0.124 Uiso 1 1 calc R . . H80R H 1.1046 0.2140 0.6216 0.124 Uiso 1 1 calc R . . C810 C 1.0435(5) 0.2665(4) 0.6498(5) 0.089(3) Uani 1 1 d . . . H81A H 0.9945 0.2489 0.6239 0.107 Uiso 1 1 calc R . . H81B H 1.0328 0.2774 0.6813 0.107 Uiso 1 1 calc R . . C891 C 0.9555(4) 0.0791(3) 0.7113(3) 0.0438(14) Uani 1 1 d . . . C892 C 1.0131(4) 0.0765(3) 0.7524(3) 0.0502(16) Uani 1 1 d . . . H892 H 1.0096 0.0870 0.7846 0.060 Uiso 1 1 calc R . . C893 C 1.0753(4) 0.0579(3) 0.7440(3) 0.0473(15) Uani 1 1 d . . . O893 O 1.1353(3) 0.0555(2) 0.78056(19) 0.0541(12) Uani 1 1 d . . . C894 C 1.0802(5) 0.0418(4) 0.6975(3) 0.069(2) Uani 1 1 d . . . H894 H 1.1224 0.0282 0.6925 0.083 Uiso 1 1 calc R . . C895 C 1.0243(6) 0.0454(6) 0.6586(3) 0.090(3) Uani 1 1 d . . . O895 O 1.0244(6) 0.0328(7) 0.6113(3) 0.174(6) Uani 1 1 d . . . C896 C 0.9605(5) 0.0639(4) 0.6650(3) 0.067(2) Uani 1 1 d . . . H896 H 0.9215 0.0658 0.6377 0.081 Uiso 1 1 calc R . . O1M O 0.7077(3) 0.4036(3) 0.5251(2) 0.0671(14) Uani 1 1 d . . . C1M C 0.6773(6) 0.3395(4) 0.5073(4) 0.090(3) Uani 1 1 d . . . O2M O 0.7997(4) 0.1621(3) 0.5806(2) 0.0763(16) Uani 1 1 d . . . C2M C 0.7971(8) 0.2209(5) 0.6054(4) 0.096(3) Uani 1 1 d . . . O3M O 0.6772(4) 0.8431(3) 0.9330(2) 0.0873(19) Uani 1 1 d . . . C3M C 0.6986(8) 0.8039(6) 0.8981(5) 0.107(4) Uani 1 1 d . . . O4M O 0.9803(4) 0.7164(3) 0.8818(3) 0.0894(19) Uani 1 1 d . . . C4M C 1.0438(12) 0.7113(9) 0.8706(9) 0.173(8) Uani 1 1 d . . . O5M O 0.0413(6) 0.6645(5) 0.2557(4) 0.136(3) Uani 1 1 d . . . C5M C 0.0850(12) 0.7187(10) 0.2529(7) 0.162(7) Uani 1 1 d . . . O6M O 0.7614(6) 0.9489(6) 0.9989(6) 0.182(6) Uani 1 1 d . . . C6M C 0.7170(14) 0.9784(10) 1.0202(9) 0.223(13) Uani 1 1 d . . . O7M O 0.9634(8) 0.7705(6) 0.1571(4) 0.171(5) Uani 1 1 d . . . C7M C 0.9136(11) 0.7526(7) 0.1885(6) 0.140(6) Uani 1 1 d . . . O8M O 0.8658(4) 0.1375(4) 0.5115(2) 0.102(2) Uani 1 1 d . . . C8M C 0.9403(7) 0.1326(6) 0.5256(5) 0.099(3) Uani 1 1 d . . . O9M O 0.9532(5) 0.6854(4) 0.9632(3) 0.100(2) Uani 1 1 d . . . C9M C 0.9015(8) 0.7048(6) 0.9889(4) 0.103(4) Uani 1 1 d . . . O10M O 0.4167(6) 0.7442(6) 0.6579(3) 0.140(4) Uani 1 1 d . . . C10M C 0.378(2) 0.6702(12) 0.6359(10) 0.253(16) Uani 1 1 d . . . O11M O 0.8349(7) 0.5266(5) 0.5972(5) 0.158(4) Uani 1 1 d D . . C11M C 0.860(3) 0.560(2) 0.574(3) 0.73(8) Uani 1 1 d D . . O12M O 0.8806(7) 0.1674(10) 0.8134(3) 0.235(9) Uani 1 1 d . . . C12M C 0.858(2) 0.1909(15) 0.8537(11) 0.261(17) Uani 1 1 d . . . O13M O -0.0210(12) 0.4644(11) 0.1484(6) 0.252(9) Uani 1 1 d . . . C13M C 0.0026(14) 0.4456(12) 0.1090(7) 0.185(9) Uani 1 1 d . . . O14M O 0.5746(13) 0.8050(12) 0.7226(17) 0.42(3) Uani 1 1 d . . . C14M C 0.5985(11) 0.715(2) 0.7406(9) 0.29(2) Uani 1 1 d . . . O15M O 1.206(3) 0.577(2) 1.2044(17) 0.86(8) Uani 1 1 d D . . C15M C 1.1537(16) 0.5194(12) 1.2015(9) 0.198(10) Uani 1 1 d D . . O16M O 0.4445(15) 0.4126(14) 0.3142(6) 0.64(5) Uani 1 1 d D . . C16M C 0.391(3) 0.448(3) 0.300(3) 0.49(5) Uani 1 1 d D . . O1W O 0.3657(5) 0.7635(3) 0.7409(2) 0.096(2) Uani 1 1 d . . . O2W O 0.3171(9) 0.4672(6) 0.4173(7) 0.196(6) Uani 1 1 d . . . O3W O 1.0367(12) 0.5881(5) 1.1720(4) 0.226(9) Uani 1 1 d . . . 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 C1 0.048(5) 0.120(7) 0.077(5) 0.059(5) 0.035(4) 0.049(5) C2 0.064(5) 0.101(6) 0.048(4) 0.043(4) 0.029(4) 0.051(5) C3 0.046(4) 0.066(4) 0.060(4) 0.036(4) 0.023(3) 0.028(4) C4 0.038(4) 0.067(4) 0.064(4) 0.034(4) 0.014(3) 0.019(3) C11 0.045(4) 0.097(6) 0.071(5) 0.054(5) 0.031(4) 0.035(4) C12 0.041(4) 0.088(5) 0.080(5) 0.057(5) 0.032(4) 0.034(4) C13 0.035(4) 0.071(4) 0.068(4) 0.042(4) 0.017(3) 0.018(3) C14 0.041(4) 0.065(4) 0.056(4) 0.036(3) 0.015(3) 0.013(3) C15 0.049(4) 0.068(4) 0.063(4) 0.038(4) 0.020(4) 0.020(4) C16 0.048(4) 0.075(5) 0.064(4) 0.038(4) 0.025(4) 0.024(4) O12 0.059(3) 0.097(4) 0.088(4) 0.066(3) 0.045(3) 0.043(3) C17 0.087(7) 0.108(7) 0.150(10) 0.088(8) 0.075(8) 0.050(6) N18 0.071(5) 0.057(3) 0.056(3) 0.029(3) 0.016(3) 0.017(3) C18 0.062(5) 0.074(5) 0.054(4) 0.026(4) 0.029(4) 0.025(4) O18 0.075(4) 0.076(3) 0.062(3) 0.020(3) 0.017(3) 0.031(3) N19 0.062(4) 0.068(4) 0.056(3) 0.024(3) 0.018(3) 0.031(3) C21 0.052(4) 0.103(6) 0.040(3) 0.035(4) 0.023(3) 0.043(4) C22 0.056(5) 0.093(5) 0.063(4) 0.043(4) 0.031(4) 0.040(4) C23 0.055(5) 0.112(6) 0.055(4) 0.054(4) 0.036(4) 0.050(5) C24 0.061(5) 0.121(7) 0.067(5) 0.061(5) 0.035(4) 0.062(5) C25 0.058(5) 0.094(6) 0.054(4) 0.039(4) 0.030(4) 0.029(4) C26 0.045(4) 0.104(6) 0.047(4) 0.034(4) 0.019(3) 0.037(4) O22 0.063(3) 0.104(4) 0.063(3) 0.050(3) 0.040(3) 0.043(3) C27 0.060(5) 0.127(7) 0.062(5) 0.045(5) 0.035(4) 0.042(5) N28 0.066(5) 0.121(6) 0.074(4) 0.061(5) 0.024(4) 0.043(5) C28 0.053(5) 0.121(7) 0.071(5) 0.062(5) 0.033(4) 0.043(5) O28 0.074(4) 0.095(4) 0.069(3) 0.045(3) 0.024(3) 0.038(3) N29 0.049(4) 0.133(7) 0.116(6) 0.091(6) 0.035(4) 0.038(5) C31 0.050(4) 0.068(4) 0.061(4) 0.039(4) 0.029(4) 0.032(4) C32 0.041(4) 0.069(4) 0.063(4) 0.042(4) 0.023(3) 0.028(3) C33 0.048(4) 0.090(5) 0.050(4) 0.041(4) 0.026(3) 0.038(4) C34 0.065(5) 0.095(6) 0.047(4) 0.032(4) 0.021(4) 0.047(5) C35 0.053(5) 0.098(6) 0.057(4) 0.040(4) 0.021(4) 0.044(5) C36 0.048(4) 0.094(5) 0.065(5) 0.044(4) 0.030(4) 0.041(4) O32 0.046(3) 0.080(3) 0.064(3) 0.042(3) 0.028(2) 0.032(3) C37 0.057(5) 0.090(6) 0.091(6) 0.058(5) 0.037(5) 0.031(5) N38 0.052(4) 0.116(6) 0.055(4) 0.030(4) 0.021(3) 0.043(4) C38 0.049(4) 0.055(4) 0.056(4) 0.011(3) 0.010(3) 0.020(4) O38 0.051(3) 0.100(4) 0.062(3) 0.032(3) 0.017(3) 0.027(3) N39 0.049(4) 0.071(4) 0.061(4) 0.022(3) -0.003(3) 0.018(3) C41 0.040(4) 0.060(4) 0.050(4) 0.025(3) 0.019(3) 0.018(3) C42 0.044(4) 0.057(4) 0.062(4) 0.034(3) 0.025(3) 0.018(3) C43 0.044(4) 0.056(4) 0.048(3) 0.025(3) 0.019(3) 0.018(3) C44 0.040(4) 0.068(4) 0.046(3) 0.026(3) 0.016(3) 0.013(3) C45 0.042(4) 0.056(4) 0.055(4) 0.025(3) 0.018(3) 0.008(3) C46 0.045(4) 0.062(4) 0.062(4) 0.039(3) 0.024(3) 0.023(3) O42 0.051(3) 0.062(3) 0.078(3) 0.041(3) 0.028(3) 0.018(2) C47 0.060(5) 0.054(4) 0.087(6) 0.028(4) 0.016(5) 0.004(4) N48 0.037(3) 0.072(4) 0.084(4) 0.041(4) 0.019(3) 0.010(3) C48 0.052(5) 0.049(4) 0.058(4) 0.031(3) 0.027(4) 0.009(3) O48 0.055(4) 0.075(3) 0.084(4) 0.054(3) 0.013(3) 0.007(3) N49 0.048(4) 0.064(4) 0.081(4) 0.043(3) 0.021(3) 0.006(3) C101 0.20(2) 0.80(8) 0.61(7) 0.64(7) 0.25(4) 0.30(4) C102 0.59(9) 0.61(8) 0.36(5) -0.38(6) 0.37(6) -0.40(7) C103 0.141(18) 0.41(4) 0.114(13) -0.097(19) 0.057(13) -0.11(2) C104 0.29(3) 0.135(12) 0.124(12) -0.049(10) 0.134(16) -0.070(14) C105 0.141(12) 0.079(7) 0.107(9) 0.000(6) 0.043(9) 0.028(7) C106 0.132(10) 0.054(5) 0.085(6) 0.023(4) 0.019(6) 0.031(6) C107 0.183(15) 0.089(8) 0.097(8) 0.014(6) 0.000(9) 0.066(9) C108 0.21(2) 0.194(17) 0.135(12) -0.068(12) -0.070(12) 0.152(17) C109 0.40(4) 0.23(2) 0.26(2) -0.18(2) -0.24(3) 0.26(3) C110 0.172(13) 0.064(6) 0.076(6) 0.003(5) -0.020(7) 0.043(7) C191 0.048(4) 0.064(4) 0.073(5) 0.015(4) 0.023(4) 0.025(4) C192 0.071(6) 0.089(6) 0.078(6) 0.011(5) 0.022(5) 0.039(5) C193 0.065(6) 0.076(5) 0.100(7) 0.009(5) 0.035(5) 0.033(5) O193 0.109(6) 0.075(4) 0.093(5) 0.001(4) 0.020(4) 0.054(4) C194 0.062(5) 0.072(5) 0.094(6) 0.011(5) 0.033(5) 0.037(5) C195 0.055(5) 0.077(5) 0.098(7) 0.021(5) 0.026(5) 0.038(5) O195 0.092(5) 0.103(5) 0.105(5) 0.015(4) 0.003(4) 0.066(5) C196 0.057(5) 0.068(5) 0.086(5) 0.018(4) 0.031(5) 0.031(4) C201 0.068(7) 0.085(6) 0.085(6) 0.015(5) 0.010(5) 0.025(5) C202 0.079(9) 0.198(16) 0.118(10) 0.017(11) 0.033(8) 0.001(10) C203 0.122(13) 0.129(11) 0.188(16) 0.052(11) 0.078(12) 0.029(10) C204 0.073(7) 0.093(7) 0.107(8) -0.017(6) 0.006(6) 0.023(6) C205 0.135(12) 0.064(6) 0.245(18) -0.006(8) 0.139(14) 0.003(7) C206 0.26(2) 0.116(11) 0.170(15) -0.062(11) -0.102(15) 0.127(15) C207 0.109(11) 0.223(18) 0.079(8) 0.051(10) -0.008(8) -0.062(12) C208 0.108(12) 0.37(3) 0.072(8) 0.054(13) 0.026(8) -0.063(17) C209 0.073(8) 0.32(2) 0.082(8) 0.009(11) 0.030(6) 0.103(12) C210 0.65(5) 1.00(7) 0.35(3) 0.55(4) 0.46(4) 0.78(6) C291 0.066(6) 0.101(6) 0.079(5) 0.053(5) 0.039(5) 0.039(5) C292 0.070(6) 0.089(6) 0.084(6) 0.048(5) 0.042(5) 0.033(5) C293 0.066(6) 0.076(5) 0.064(5) 0.023(4) 0.027(4) 0.029(5) O293 0.069(4) 0.085(4) 0.093(4) 0.028(3) 0.021(4) 0.030(4) C294 0.085(7) 0.070(5) 0.072(5) 0.014(4) 0.026(5) 0.031(5) C295 0.097(7) 0.067(5) 0.064(5) 0.024(4) 0.040(5) 0.037(5) O295 0.131(6) 0.075(4) 0.083(4) 0.028(3) 0.035(4) 0.048(4) C296 0.073(6) 0.109(7) 0.071(5) 0.049(5) 0.033(5) 0.051(6) C301 0.117(11) 0.066(6) 0.180(13) 0.042(7) 0.104(11) 0.041(6) C302 0.135(12) 0.080(7) 0.238(17) 0.056(9) 0.137(13) 0.043(7) C303 0.076(7) 0.087(6) 0.122(8) 0.033(6) 0.059(6) 0.042(5) C304 0.079(7) 0.095(6) 0.076(6) 0.013(5) 0.023(5) 0.045(6) C305 0.153(12) 0.089(7) 0.081(6) 0.036(6) 0.044(7) 0.053(7) C306 0.47(4) 0.183(15) 0.131(12) 0.101(12) 0.176(19) 0.24(2) C307 0.29(2) 0.209(15) 0.108(9) 0.100(11) 0.125(13) 0.198(17) C308 0.138(11) 0.149(10) 0.095(7) 0.062(7) 0.058(8) 0.101(9) C309 0.070(6) 0.073(5) 0.100(6) 0.043(5) 0.053(5) 0.022(4) C310 0.058(6) 0.052(4) 0.115(7) 0.025(5) 0.035(5) 0.003(4) C391 0.051(5) 0.057(4) 0.088(6) 0.036(4) 0.000(4) 0.013(4) C392 0.043(5) 0.058(4) 0.106(7) 0.045(5) 0.014(4) 0.020(4) C393 0.053(6) 0.101(7) 0.156(10) 0.090(7) 0.047(7) 0.037(5) O393 0.048(4) 0.120(6) 0.188(9) 0.098(6) 0.050(5) 0.040(4) C394 0.026(4) 0.081(6) 0.200(12) 0.058(7) 0.003(6) 0.012(4) C395 0.122(10) 0.105(7) 0.084(7) 0.045(6) 0.039(7) 0.043(7) O395 0.139(8) 0.076(4) 0.130(7) 0.013(4) 0.088(7) 0.008(4) C396 0.055(6) 0.087(6) 0.124(8) 0.062(6) -0.002(6) 0.005(5) C401 0.078(6) 0.062(4) 0.080(5) 0.038(4) 0.038(5) 0.027(4) C402 0.092(7) 0.058(4) 0.064(5) 0.021(4) 0.034(5) 0.030(4) C403 0.082(6) 0.064(4) 0.066(5) 0.027(4) 0.030(5) 0.031(4) C404 0.077(6) 0.060(4) 0.066(5) 0.018(4) 0.026(4) 0.023(4) C405 0.073(6) 0.067(5) 0.069(5) 0.019(4) 0.023(5) 0.023(4) C406 0.084(7) 0.072(5) 0.073(5) 0.026(4) 0.021(5) 0.016(5) C407 0.081(7) 0.066(5) 0.099(7) 0.020(5) 0.019(6) 0.024(5) C408 0.061(6) 0.073(5) 0.084(6) 0.021(5) 0.011(5) 0.022(5) C409 0.069(6) 0.077(6) 0.105(7) 0.020(5) 0.005(6) 0.029(5) C410 0.065(6) 0.112(8) 0.103(8) 0.032(7) 0.014(6) 0.055(6) C491 0.061(5) 0.050(4) 0.070(5) 0.026(3) 0.035(4) 0.008(4) C492 0.049(4) 0.044(3) 0.059(4) 0.016(3) 0.018(4) 0.003(3) C493 0.052(5) 0.045(3) 0.061(4) 0.016(3) 0.022(4) 0.009(3) O493 0.065(4) 0.058(3) 0.082(4) 0.033(3) 0.020(3) 0.011(3) C494 0.064(5) 0.052(4) 0.074(5) 0.026(4) 0.034(4) 0.013(4) C495 0.051(5) 0.051(4) 0.072(5) 0.023(4) 0.027(4) 0.006(3) O495 0.042(3) 0.068(3) 0.119(5) 0.051(3) 0.028(3) 0.008(3) C496 0.043(4) 0.054(4) 0.070(4) 0.021(3) 0.027(4) 0.008(3) C5 0.041(4) 0.065(4) 0.042(3) 0.016(3) 0.012(3) 0.028(3) C6 0.033(4) 0.050(3) 0.063(4) 0.019(3) 0.016(3) 0.020(3) C7 0.037(4) 0.057(4) 0.048(4) 0.010(3) 0.007(3) 0.015(3) C8 0.053(4) 0.048(3) 0.065(4) 0.024(3) 0.028(4) 0.023(3) C51 0.041(4) 0.053(4) 0.042(3) 0.010(3) 0.013(3) 0.026(3) C52 0.035(3) 0.046(3) 0.043(3) 0.006(3) 0.017(3) 0.017(3) C53 0.033(3) 0.045(3) 0.045(3) 0.009(3) 0.012(3) 0.018(3) C54 0.043(4) 0.050(3) 0.051(4) 0.016(3) 0.011(3) 0.019(3) C55 0.033(4) 0.060(4) 0.053(4) 0.013(3) 0.012(3) 0.018(3) C56 0.040(4) 0.060(4) 0.049(3) 0.014(3) 0.015(3) 0.025(3) O52 0.039(3) 0.059(3) 0.057(3) 0.019(2) 0.025(2) 0.022(2) C57 0.058(5) 0.074(5) 0.073(5) 0.025(4) 0.041(4) 0.035(4) N58 0.037(3) 0.063(3) 0.070(4) 0.029(3) 0.015(3) 0.020(3) C58 0.038(4) 0.061(4) 0.070(4) 0.019(4) 0.017(4) 0.021(3) O58 0.038(3) 0.097(4) 0.078(3) 0.036(3) 0.018(3) 0.027(3) N59 0.038(4) 0.069(4) 0.105(5) 0.034(4) 0.028(4) 0.024(3) C61 0.036(4) 0.058(4) 0.056(4) 0.023(3) 0.016(3) 0.029(3) C62 0.031(3) 0.045(3) 0.052(3) 0.020(3) 0.013(3) 0.017(3) C63 0.033(3) 0.055(4) 0.051(4) 0.018(3) 0.007(3) 0.023(3) C64 0.046(4) 0.059(4) 0.045(3) 0.019(3) 0.014(3) 0.018(3) C65 0.039(4) 0.060(4) 0.052(4) 0.029(3) 0.008(3) 0.015(3) C66 0.034(4) 0.050(3) 0.052(4) 0.017(3) 0.005(3) 0.018(3) O62 0.041(3) 0.051(2) 0.058(3) 0.024(2) 0.020(2) 0.019(2) C67 0.043(4) 0.069(5) 0.088(6) 0.029(4) 0.032(4) 0.012(4) N68 0.071(5) 0.075(4) 0.053(3) 0.039(3) 0.007(3) 0.014(4) C68 0.049(4) 0.055(4) 0.059(4) 0.030(3) 0.025(4) 0.024(3) O68 0.065(4) 0.080(3) 0.062(3) 0.036(3) 0.020(3) 0.017(3) N69 0.063(4) 0.063(4) 0.059(4) 0.030(3) 0.021(3) 0.018(3) C71 0.043(4) 0.044(3) 0.041(3) 0.003(3) 0.008(3) 0.016(3) C72 0.037(4) 0.043(3) 0.048(3) 0.009(3) 0.012(3) 0.014(3) C73 0.045(4) 0.041(3) 0.054(4) 0.014(3) 0.021(3) 0.015(3) C74 0.043(4) 0.049(3) 0.052(4) 0.016(3) 0.008(3) 0.022(3) C75 0.043(4) 0.050(3) 0.047(3) 0.013(3) 0.016(3) 0.021(3) C76 0.039(4) 0.049(3) 0.041(3) 0.008(3) 0.011(3) 0.013(3) O72 0.041(3) 0.051(2) 0.063(3) 0.016(2) 0.019(2) 0.015(2) C77 0.053(5) 0.059(4) 0.096(6) 0.008(4) 0.020(5) 0.000(4) N78 0.035(3) 0.070(4) 0.057(3) 0.026(3) 0.014(3) 0.021(3) C78 0.044(4) 0.055(4) 0.048(4) 0.017(3) 0.011(3) 0.016(3) O78 0.048(3) 0.074(3) 0.066(3) 0.030(3) 0.023(3) 0.023(3) N79 0.044(3) 0.083(4) 0.060(3) 0.040(3) 0.025(3) 0.032(3) C81 0.043(4) 0.052(3) 0.046(3) 0.025(3) 0.017(3) 0.018(3) C82 0.042(4) 0.056(4) 0.049(4) 0.027(3) 0.020(3) 0.027(3) C83 0.059(5) 0.067(4) 0.048(4) 0.030(3) 0.030(4) 0.036(4) C84 0.044(4) 0.058(4) 0.048(3) 0.020(3) 0.019(3) 0.025(3) C85 0.049(4) 0.068(4) 0.053(4) 0.026(4) 0.026(4) 0.029(4) C86 0.051(4) 0.058(4) 0.065(4) 0.029(4) 0.032(4) 0.032(4) O82 0.042(3) 0.058(3) 0.055(3) 0.020(2) 0.015(2) 0.024(2) C87 0.049(5) 0.067(4) 0.081(5) 0.023(4) 0.028(4) 0.025(4) N88 0.047(4) 0.081(4) 0.055(3) 0.027(3) 0.020(3) 0.040(3) C88 0.049(4) 0.049(4) 0.068(5) 0.026(3) 0.023(4) 0.021(3) O88 0.058(3) 0.075(3) 0.058(3) 0.013(3) 0.015(3) 0.034(3) N89 0.048(4) 0.056(3) 0.059(3) 0.023(3) 0.019(3) 0.028(3) C501 0.059(6) 0.097(7) 0.200(12) 0.094(8) 0.082(8) 0.046(5) C502 0.168(19) 0.34(3) 0.38(4) 0.26(3) 0.19(2) 0.17(2) C503 0.105(13) 0.22(2) 0.174(18) 0.074(16) 0.055(13) 0.023(14) C504 0.107(10) 0.130(10) 0.136(11) 0.061(9) 0.067(9) 0.068(9) C505 0.119(11) 0.108(8) 0.106(8) 0.031(7) 0.034(8) 0.041(8) C506 0.078(8) 0.116(8) 0.097(8) 0.006(7) 0.013(6) 0.028(7) C507 0.095(9) 0.098(8) 0.135(10) 0.018(7) 0.023(8) 0.029(7) C508 0.075(8) 0.093(7) 0.127(9) 0.012(7) 0.023(7) 0.023(6) C509 0.099(10) 0.074(6) 0.148(12) 0.004(7) 0.055(9) 0.010(6) C510 0.077(7) 0.080(6) 0.140(10) 0.049(7) 0.049(8) 0.028(6) C591 0.040(4) 0.065(4) 0.088(5) 0.025(4) 0.022(4) 0.022(4) C592 0.048(5) 0.054(4) 0.094(6) 0.029(4) 0.028(4) 0.022(4) C593 0.043(4) 0.065(4) 0.095(6) 0.027(4) 0.027(4) 0.020(4) O593 0.053(4) 0.063(3) 0.137(5) 0.045(3) 0.047(4) 0.021(3) C594 0.052(5) 0.069(5) 0.129(8) 0.037(5) 0.046(5) 0.028(4) C595 0.040(4) 0.059(4) 0.114(7) 0.027(5) 0.030(5) 0.021(4) O595 0.056(4) 0.060(3) 0.157(6) 0.047(4) 0.050(4) 0.028(3) C596 0.040(4) 0.062(4) 0.110(7) 0.033(5) 0.024(5) 0.015(4) C601 0.079(7) 0.072(5) 0.087(6) 0.025(5) 0.044(6) 0.021(5) C602 0.106(10) 0.146(10) 0.085(7) 0.054(7) 0.033(7) 0.010(8) C603 0.20(2) 0.29(2) 0.109(11) 0.077(14) 0.077(13) 0.15(2) C604 0.24(2) 0.244(19) 0.157(13) 0.159(14) 0.138(15) 0.182(18) C605 0.16(2) 0.129(14) 0.44(4) 0.15(2) 0.04(3) 0.030(14) C606 0.148(16) 0.138(13) 0.211(19) 0.074(13) -0.016(14) 0.045(12) C607 0.170(16) 0.082(8) 0.164(14) 0.052(9) -0.027(11) 0.019(9) C608 0.149(14) 0.111(9) 0.109(9) 0.038(8) 0.006(9) 0.001(9) C609 0.165(13) 0.081(7) 0.082(7) 0.037(6) 0.029(8) 0.016(7) C610 0.125(10) 0.091(7) 0.086(7) 0.046(6) 0.036(7) 0.006(7) C691 0.067(5) 0.077(5) 0.084(6) 0.052(5) 0.046(5) 0.048(5) C692 0.062(5) 0.083(5) 0.077(5) 0.044(4) 0.036(4) 0.041(4) C693 0.060(5) 0.087(6) 0.082(6) 0.053(5) 0.043(5) 0.041(5) O693 0.065(4) 0.087(4) 0.074(4) 0.035(3) 0.035(3) 0.021(3) C694 0.043(5) 0.071(5) 0.083(6) 0.031(5) 0.026(4) 0.022(4) C695 0.048(5) 0.091(6) 0.086(6) 0.043(5) 0.032(5) 0.040(5) O695 0.066(4) 0.070(3) 0.093(4) 0.027(3) 0.020(4) 0.011(3) C696 0.045(4) 0.062(4) 0.067(5) 0.025(4) 0.020(4) 0.023(4) C701 0.075(8) 0.248(17) 0.083(7) 0.024(9) 0.038(6) 0.077(10) C702 0.135(13) 0.45(3) 0.074(8) 0.076(13) 0.053(8) 0.191(19) C703 0.29(3) 1.01(11) 0.104(13) 0.06(3) 0.035(17) 0.48(6) C704 0.152(15) 0.23(2) 0.139(13) 0.042(13) 0.056(12) 0.110(15) C705 0.29(2) 0.175(15) 0.211(18) 0.136(15) 0.189(19) 0.159(17) C706 0.133(15) 0.24(2) 0.35(3) 0.21(3) 0.13(2) 0.104(17) C707 0.15(2) 0.137(17) 0.79(10) -0.12(4) 0.20(4) 0.001(16) C708 0.19(2) 0.68(6) 0.088(10) 0.11(2) 0.072(12) 0.30(3) C709 0.072(7) 0.125(8) 0.062(5) 0.003(5) 0.009(5) 0.038(6) C710 0.154(17) 0.201(17) 0.100(10) 0.039(11) -0.037(10) -0.071(14) C791 0.044(4) 0.060(4) 0.045(3) 0.016(3) 0.015(3) 0.016(3) C792 0.066(5) 0.110(7) 0.062(5) 0.042(5) 0.026(4) 0.054(5) C793 0.062(5) 0.136(8) 0.067(5) 0.035(5) 0.032(4) 0.059(6) O793 0.128(7) 0.303(13) 0.106(6) 0.108(7) 0.082(6) 0.158(9) C794 0.062(5) 0.107(7) 0.063(5) 0.033(5) 0.030(4) 0.033(5) C795 0.059(5) 0.086(5) 0.065(5) 0.035(4) 0.020(4) 0.019(5) O795 0.099(5) 0.113(5) 0.115(5) 0.076(5) 0.057(5) 0.045(4) C796 0.054(5) 0.064(4) 0.082(5) 0.033(4) 0.036(4) 0.026(4) C801 0.050(5) 0.069(5) 0.070(5) 0.024(4) 0.016(4) 0.032(4) C802 0.064(6) 0.077(5) 0.079(5) 0.027(4) 0.016(4) 0.035(5) C803 0.068(7) 0.113(8) 0.120(9) 0.061(7) -0.007(6) 0.012(6) C804 0.090(10) 0.115(10) 0.205(17) 0.077(11) 0.029(10) 0.022(8) C805 0.041(6) 0.133(11) 0.31(2) 0.151(15) 0.032(10) 0.020(7) C806 0.085(10) 0.110(10) 0.31(3) 0.108(14) 0.089(14) 0.048(8) C807 0.083(9) 0.113(9) 0.260(19) 0.093(11) 0.066(11) 0.064(8) C808 0.084(8) 0.073(6) 0.178(12) 0.067(7) 0.071(8) 0.039(6) C809 0.071(7) 0.057(5) 0.204(13) 0.053(7) 0.056(8) 0.030(5) C810 0.053(6) 0.059(5) 0.170(10) 0.039(6) 0.046(7) 0.020(4) C891 0.035(4) 0.038(3) 0.064(4) 0.017(3) 0.018(3) 0.014(3) C892 0.047(4) 0.045(3) 0.069(4) 0.023(3) 0.026(4) 0.017(3) C893 0.039(4) 0.037(3) 0.068(4) 0.017(3) 0.014(3) 0.013(3) O893 0.040(3) 0.057(3) 0.068(3) 0.018(2) 0.013(2) 0.019(2) C894 0.056(5) 0.092(6) 0.073(5) 0.017(4) 0.025(4) 0.043(5) C895 0.082(7) 0.142(9) 0.059(5) 0.008(5) 0.015(5) 0.070(7) O895 0.147(8) 0.368(16) 0.065(4) 0.024(6) 0.028(5) 0.203(11) C896 0.057(5) 0.088(6) 0.070(5) 0.017(4) 0.023(4) 0.041(5) O1M 0.054(3) 0.077(3) 0.076(3) 0.018(3) 0.025(3) 0.019(3) C1M 0.073(7) 0.062(5) 0.124(8) -0.003(5) 0.022(6) 0.019(5) O2M 0.062(4) 0.100(4) 0.076(4) 0.032(3) 0.026(3) 0.025(3) C2M 0.114(10) 0.079(6) 0.079(6) 0.013(5) 0.023(6) 0.005(6) O3M 0.100(5) 0.082(4) 0.085(4) 0.025(3) 0.030(4) 0.025(4) C3M 0.113(10) 0.125(9) 0.097(8) 0.015(7) 0.045(7) 0.051(8) O4M 0.067(4) 0.104(5) 0.102(5) 0.038(4) 0.018(4) 0.031(4) C4M 0.136(15) 0.150(14) 0.26(2) 0.037(15) 0.114(17) 0.032(12) O5M 0.110(8) 0.130(7) 0.140(8) 0.028(6) -0.020(6) 0.041(7) C5M 0.139(16) 0.171(16) 0.147(14) 0.077(13) -0.010(11) 0.013(13) O6M 0.082(6) 0.197(11) 0.298(16) 0.172(12) 0.029(8) 0.047(7) C6M 0.19(2) 0.191(19) 0.24(2) -0.035(16) -0.050(17) 0.142(19) O7M 0.170(11) 0.214(12) 0.143(9) 0.084(9) -0.007(8) 0.110(10) C7M 0.188(17) 0.117(10) 0.131(11) 0.073(9) 0.034(12) 0.058(11) O8M 0.091(5) 0.171(7) 0.080(4) 0.066(5) 0.034(4) 0.073(5) C8M 0.082(8) 0.117(8) 0.107(8) 0.029(7) 0.025(6) 0.046(7) O9M 0.129(7) 0.113(5) 0.091(5) 0.046(4) 0.058(5) 0.051(5) C9M 0.130(10) 0.122(9) 0.090(7) 0.038(7) 0.059(8) 0.060(8) O10M 0.131(8) 0.236(12) 0.101(6) 0.095(7) 0.036(6) 0.104(8) C10M 0.42(5) 0.18(2) 0.18(2) 0.076(17) 0.06(3) 0.14(3) O11M 0.141(9) 0.109(7) 0.230(12) 0.067(8) 0.025(9) 0.060(7) C11M 0.60(8) 0.56(7) 1.7(2) 0.92(12) 0.90(13) 0.52(7) O12M 0.140(10) 0.53(3) 0.052(5) 0.043(9) 0.026(5) 0.143(15) C12M 0.42(5) 0.27(3) 0.22(3) 0.12(2) 0.17(3) 0.20(3) O13M 0.215(18) 0.33(2) 0.162(13) -0.018(14) 0.041(13) 0.046(17) C13M 0.22(2) 0.29(3) 0.107(11) 0.059(14) 0.089(14) 0.12(2) O14M 0.190(19) 0.34(3) 0.90(8) 0.36(4) 0.26(4) 0.14(2) C14M 0.087(12) 0.63(7) 0.168(18) 0.21(3) 0.035(12) 0.08(2) O15M 0.78(10) 0.98(11) 0.55(7) -0.40(7) 0.60(8) -0.40(9) C15M 0.19(2) 0.23(2) 0.179(19) 0.028(17) 0.010(17) 0.12(2) O16M 0.42(4) 1.01(9) 0.119(12) -0.20(3) 0.13(2) -0.40(5) C16M 0.22(4) 0.56(9) 0.76(13) 0.27(9) 0.08(6) 0.26(6) O1W 0.111(6) 0.104(5) 0.070(4) 0.029(4) 0.013(4) 0.029(5) O2W 0.173(13) 0.159(10) 0.250(16) 0.064(11) 0.045(12) 0.037(10) O3W 0.39(2) 0.136(8) 0.078(6) 0.032(6) -0.040(9) 0.046(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 C1 C11 1.481(11) . ? C1 C23 1.541(11) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C21 1.517(9) . ? C2 C33 1.530(9) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C31 1.488(11) . ? C3 C43 1.557(8) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C41 1.524(9) . ? C4 C13 1.519(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C11 C12 1.398(12) . ? C11 C16 1.419(9) . ? C12 C13 1.379(10) . ? C12 O12 1.394(8) . ? C13 C14 1.404(8) . ? C14 C15 1.388(11) . ? C14 H14 0.9500 . ? C15 C16 1.375(10) . ? C15 N18 1.430(8) . ? C16 H16 0.9500 . ? O12 C17 1.424(12) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? N18 C18 1.390(10) . ? N18 H18 0.8800 . ? C18 O18 1.229(10) . ? C18 N19 1.353(9) . ? N19 C191 1.440(9) . ? N19 H19 0.8800 . ? C21 C26 1.382(12) . ? C21 C22 1.394(11) . ? C22 C23 1.401(9) . ? C22 O22 1.398(10) . ? C23 C24 1.359(12) . ? C24 C25 1.403(11) . ? C24 H24 0.9500 . ? C25 C26 1.401(10) . ? C25 N28 1.418(11) . ? C26 H26 0.9500 . ? O22 C27 1.436(8) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? N28 C28 1.380(13) . ? N28 H28 0.8800 . ? C28 O28 1.229(9) . ? C28 N29 1.329(12) . ? N29 C291 1.424(13) . ? N29 H29 0.8800 . ? C31 C32 1.400(9) . ? C31 C36 1.415(11) . ? C32 O32 1.381(8) . ? C32 C33 1.391(11) . ? C33 C34 1.386(11) . ? C34 C35 1.391(10) . ? C34 H34 0.9500 . ? C35 C36 1.390(12) . ? C35 N38 1.415(10) . ? C36 H36 0.9500 . ? O32 C37 1.452(9) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? N38 C38 1.374(10) . ? N38 H38 0.8800 . ? C38 O38 1.226(9) . ? C38 N39 1.339(10) . ? N39 C391 1.415(11) . ? N39 H39 0.8800 . ? C41 C46 1.397(9) . ? C41 C42 1.403(8) . ? C42 C43 1.369(10) . ? C42 O42 1.411(8) . ? C43 C44 1.383(9) . ? C44 C45 1.386(9) . ? C44 H44 0.9500 . ? C45 C46 1.363(10) . ? C45 N48 1.420(9) . ? C46 H46 0.9500 . ? O42 C47 1.429(10) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? N48 C48 1.354(8) . ? N48 H48 0.8800 . ? C48 O48 1.202(9) . ? C48 N49 1.378(9) . ? N49 C491 1.420(8) . ? N49 H49 0.8800 . ? C101 O193 1.65(3) . ? C101 C102 1.555(10) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.546(10) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.47(3) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 C105 1.437(19) . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? C105 C106 1.495(17) . ? C105 H10I 0.9900 . ? C105 H10J 0.9900 . ? C106 C107 1.470(16) . ? C106 H10K 0.9900 . ? C106 H10L 0.9900 . ? C107 C108 1.53(3) . ? C107 H10M 0.9900 . ? C107 H10N 0.9900 . ? C108 C109 1.56(2) . ? C108 H10O 0.9900 . ? C108 H10P 0.9900 . ? C109 C110 1.132(17) . ? C109 H10Q 0.9900 . ? C109 H10R 0.9900 . ? C110 O295 1.410(13) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C191 C192 1.370(13) . ? C191 C196 1.372(12) . ? C192 C193 1.403(12) . ? C192 H192 0.9500 . ? C193 O193 1.347(12) . ? C193 C194 1.382(14) . ? C194 C195 1.362(14) . ? C194 H194 0.9500 . ? C195 O195 1.362(11) . ? C195 C196 1.411(11) . ? O195 C410 1.404(14) . ? C196 H196 0.9500 . ? C201 C202 1.372(16) . ? C201 O293 1.421(12) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C202 C203 1.56(2) . ? C202 H20C 0.9900 . ? C202 H20D 0.9900 . ? C203 C204 1.49(2) . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C204 C205 1.495(15) . ? C204 H20G 0.9900 . ? C204 H20H 0.9900 . ? C205 C206 1.38(2) . ? C205 H20I 0.9900 . ? C205 H20J 0.9900 . ? C206 C207 1.595(10) . ? C206 H20K 0.9900 . ? C206 H20L 0.9900 . ? C207 C208 1.426(19) . ? C207 H20M 0.9900 . ? C207 H20N 0.9900 . ? C208 C209 1.587(10) . ? C208 H20O 0.9900 . ? C208 H20P 0.9900 . ? C209 C210 1.55(2) . ? C209 H20Q 0.9900 . ? C209 H20R 0.9900 . ? C210 O395 1.383(14) . ? C210 C395 2.382(10) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C291 C292 1.373(12) . ? C291 C296 1.404(12) . ? C292 C293 1.384(13) . ? C292 H292 0.9500 . ? C293 O293 1.381(10) . ? C293 C294 1.390(12) . ? C294 C295 1.410(14) . ? C294 H294 0.9500 . ? C295 O295 1.353(10) . ? C295 C296 1.368(14) . ? C296 H296 0.9500 . ? C301 O393 1.446(17) . ? C301 C302 1.484(16) . ? C301 H30A 0.9900 . ? C301 H30B 0.9900 . ? C302 C303 1.512(14) . ? C302 H30C 0.9900 . ? C302 H30D 0.9900 . ? C303 C304 1.510(12) . ? C303 H30E 0.9900 . ? C303 H30F 0.9900 . ? C304 C305 1.508(15) . ? C304 H30G 0.9900 . ? C304 H30H 0.9900 . ? C305 C306 1.487(15) . ? C305 H30I 0.9900 . ? C305 H30J 0.9900 . ? C306 C307 1.221(18) . ? C306 H30K 0.9900 . ? C306 H30L 0.9900 . ? C307 C308 1.538(14) . ? C307 H30M 0.9900 . ? C307 H30N 0.9900 . ? C308 C309 1.474(15) . ? C308 H30O 0.9900 . ? C308 H30P 0.9900 . ? C309 C310 1.511(12) . ? C309 H30Q 0.9900 . ? C309 H30R 0.9900 . ? C310 O495 1.412(11) . ? C310 H31A 0.9900 . ? C310 H31B 0.9900 . ? C391 C392 1.374(13) . ? C391 C396 1.385(14) . ? C392 C393 1.366(12) . ? C392 H392 0.9500 . ? C393 O393 1.348(14) . ? C393 C394 1.511(18) . ? C394 C395 1.355(17) . ? C394 H394 0.9500 . ? C395 O395 1.549(16) . ? C395 C396 1.289(15) . ? C396 H396 0.9500 . ? C401 O493 1.411(8) . ? C401 C402 1.494(13) . ? C401 H40A 0.9900 . ? C401 H40B 0.9900 . ? C402 C403 1.521(11) . ? C402 H40C 0.9900 . ? C402 H40D 0.9900 . ? C403 C404 1.539(13) . ? C403 H40E 0.9900 . ? C403 H40F 0.9900 . ? C404 C405 1.519(11) . ? C404 H40G 0.9900 . ? C404 H40H 0.9900 . ? C405 C406 1.518(14) . ? C405 H40I 0.9900 . ? C405 H40J 0.9900 . ? C406 C407 1.549(13) . ? C406 H40K 0.9900 . ? C406 H40L 0.9900 . ? C407 C408 1.517(13) . ? C407 H40M 0.9900 . ? C407 H40N 0.9900 . ? C408 C409 1.509(13) . ? C408 H40O 0.9900 . ? C408 H40P 0.9900 . ? C409 C410 1.525(15) . ? C409 H40Q 0.9900 . ? C409 H40R 0.9900 . ? C410 H41A 0.9900 . ? C410 H41B 0.9900 . ? C491 C492 1.374(11) . ? C491 C496 1.422(11) . ? C492 C493 1.394(9) . ? C492 H492 0.9500 . ? C493 O493 1.360(9) . ? C493 C494 1.389(11) . ? C494 C495 1.398(11) . ? C494 H494 0.9500 . ? C495 C496 1.372(9) . ? C495 O495 1.373(9) . ? C496 H496 0.9500 . ? C5 C51 1.527(8) . ? C5 C83 1.530(9) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C61 1.504(10) . ? C6 C53 1.537(8) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C63 1.513(10) . ? C7 C71 1.526(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C73 1.501(8) . ? C8 C81 1.508(11) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C51 C56 1.397(9) . ? C51 C52 1.393(8) . ? C52 O52 1.383(7) . ? C52 C53 1.400(8) . ? C53 C54 1.373(9) . ? C54 C55 1.402(9) . ? C54 H54 0.9500 . ? C55 C56 1.388(9) . ? C55 N58 1.416(9) . ? C56 H56 0.9500 . ? O52 C57 1.438(8) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? N58 C58 1.352(9) . ? N58 H58 0.8800 . ? C58 O58 1.250(8) . ? C58 N59 1.338(9) . ? N59 C591 1.399(9) . ? N59 H59 0.8800 . ? C61 C62 1.393(9) . ? C61 C66 1.395(9) . ? C62 O62 1.376(7) . ? C62 C63 1.399(9) . ? C63 C64 1.409(9) . ? C64 C65 1.377(10) . ? C64 H64 0.9500 . ? C65 C66 1.415(10) . ? C65 N68 1.440(8) . ? C66 H66 0.9500 . ? O62 C67 1.433(8) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? N68 C68 1.372(10) . ? N68 H68 0.8800 . ? C68 O68 1.222(9) . ? C68 N69 1.356(8) . ? N69 C691 1.449(10) . ? N69 H69 0.8800 . ? C71 C72 1.392(9) . ? C71 C76 1.404(9) . ? C72 C73 1.390(9) . ? C72 O72 1.403(8) . ? C73 C74 1.406(9) . ? C74 C75 1.393(9) . ? C74 H74 0.9500 . ? C75 C76 1.388(9) . ? C75 N78 1.420(8) . ? C76 H76 0.9500 . ? O72 C77 1.438(10) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? N78 C78 1.354(8) . ? N78 H78 0.8800 . ? C78 O78 1.217(8) . ? C78 N79 1.364(8) . ? N79 C791 1.415(8) . ? N79 H79 0.8800 . ? C81 C82 1.410(9) . ? C81 C86 1.421(9) . ? C82 C83 1.364(11) . ? C82 O82 1.390(7) . ? C83 C84 1.393(9) . ? C84 C85 1.403(9) . ? C84 H84 0.9500 . ? C85 C86 1.366(11) . ? C85 N88 1.417(9) . ? C86 H86 0.9500 . ? O82 C87 1.429(8) . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? N88 C88 1.386(8) . ? N88 H88 0.8800 . ? C88 O88 1.226(9) . ? C88 N89 1.353(9) . ? N89 C891 1.409(8) . ? N89 H89 0.8800 . ? C501 O593 1.453(9) . ? C501 C502 1.44(2) . ? C501 H50A 0.9900 . ? C501 H50B 0.9900 . ? C502 C503 1.50(2) . ? C502 H50C 0.9900 . ? C502 H50D 0.9900 . ? C503 C504 1.33(2) . ? C503 H50E 0.9900 . ? C503 H50F 0.9900 . ? C504 C505 1.542(16) . ? C504 H50G 0.9900 . ? C504 H50H 0.9900 . ? C505 C506 1.571(16) . ? C505 H50I 0.9900 . ? C505 H50J 0.9900 . ? C506 C507 1.531(16) . ? C506 H50K 0.9900 . ? C506 H50L 0.9900 . ? C507 C508 1.502(17) . ? C507 H50M 0.9900 . ? C507 H50N 0.9900 . ? C508 C509 1.505(17) . ? C508 H50O 0.9900 . ? C508 H50P 0.9900 . ? C509 C510 1.435(18) . ? C509 H50Q 0.9900 . ? C509 H50R 0.9900 . ? C510 O695 1.458(11) . ? C510 H51A 0.9900 . ? C510 H51B 0.9900 . ? C591 C592 1.384(11) . ? C591 C596 1.412(10) . ? C592 C593 1.403(10) . ? C592 H592 0.9500 . ? C593 C594 1.369(10) . ? C593 O593 1.367(9) . ? C594 C595 1.392(11) . ? C594 H594 0.9500 . ? C595 O595 1.365(8) . ? C595 C596 1.401(10) . ? O595 C810 1.429(10) . ? C596 H596 0.9500 . ? C601 O693 1.389(12) . ? C601 C602 1.520(13) . ? C601 H60A 0.9900 . ? C601 H60B 0.9900 . ? C602 C603 1.42(2) . ? C602 H60C 0.9900 . ? C602 H60D 0.9900 . ? C603 C604 1.39(2) . ? C603 H60E 0.9900 . ? C603 H60F 0.9900 . ? C604 C605 1.35(3) . ? C604 H60G 0.9900 . ? C604 H60H 0.9900 . ? C605 C606 1.65(3) . ? C605 H60I 0.9900 . ? C605 H60J 0.9900 . ? C606 C607 1.46(2) . ? C606 H60K 0.9900 . ? C606 H60L 0.9900 . ? C607 C608 1.479(19) . ? C607 H60M 0.9900 . ? C607 H60N 0.9900 . ? C608 C609 1.485(17) . ? C608 H60O 0.9900 . ? C608 H60P 0.9900 . ? C609 C610 1.512(16) . ? C609 H60Q 0.9900 . ? C609 H60R 0.9900 . ? C610 O795 1.399(12) . ? C610 H61A 0.9900 . ? C610 H61B 0.9900 . ? C691 C696 1.358(12) . ? C691 C692 1.434(11) . ? C692 C693 1.416(12) . ? C692 H692 0.9500 . ? C693 C694 1.360(13) . ? C693 O693 1.373(9) . ? C694 C695 1.381(12) . ? C694 H694 0.9500 . ? C695 O695 1.356(12) . ? C695 C696 1.403(11) . ? C696 H696 0.9500 . ? C701 O793 1.407(13) . ? C701 C702 1.482(17) . ? C701 H70A 0.9900 . ? C701 H70B 0.9900 . ? C702 C703 1.37(3) . ? C702 H70C 0.9900 . ? C702 H70D 0.9900 . ? C703 C704 1.55(3) . ? C703 H70E 0.9900 . ? C703 H70F 0.9900 . ? C704 C705 1.53(2) . ? C704 H70G 0.9900 . ? C704 H70H 0.9900 . ? C705 C706 1.68(3) . ? C705 H70I 0.9900 . ? C705 H70J 0.9900 . ? C706 C707 1.35(2) . ? C706 H70K 0.9900 . ? C706 H70L 0.9900 . ? C707 C708 1.564(10) . ? C707 H70M 0.9900 . ? C707 H70N 0.9900 . ? C708 C709 1.362(18) . ? C708 H70O 0.9900 . ? C708 H70P 0.9900 . ? C709 C710 1.520(18) . ? C709 H70Q 0.9900 . ? C709 H70R 0.9900 . ? C710 O895 1.78(3) . ? C710 H71A 0.9900 . ? C710 H71B 0.9900 . ? C791 C796 1.390(9) . ? C791 C792 1.381(10) . ? C792 C793 1.374(11) . ? C792 H792 0.9500 . ? C793 O793 1.355(10) . ? C793 C794 1.410(12) . ? C794 C795 1.378(11) . ? C794 H794 0.9500 . ? C795 C796 1.376(10) . ? C795 O795 1.396(9) . ? C796 H796 0.9500 . ? C801 O893 1.418(9) . ? C801 C802 1.521(12) . ? C801 H80A 0.9900 . ? C801 H80B 0.9900 . ? C802 C803 1.501(14) . ? C802 H80C 0.9900 . ? C802 H80D 0.9900 . ? C803 C804 1.41(2) . ? C803 H80E 0.9900 . ? C803 H80F 0.9900 . ? C804 C805 1.565(16) . ? C804 H80G 0.9900 . ? C804 H80H 0.9900 . ? C805 C806 1.53(3) . ? C805 H80I 0.9900 . ? C805 H80J 0.9900 . ? C806 C807 1.51(2) . ? C806 H80K 0.9900 . ? C806 H80L 0.9900 . ? C807 C808 1.544(13) . ? C807 H80M 0.9900 . ? C807 H80N 0.9900 . ? C808 C809 1.505(18) . ? C808 H80O 0.9900 . ? C808 H80P 0.9900 . ? C809 C810 1.524(11) . ? C809 H80Q 0.9900 . ? C809 H80R 0.9900 . ? C810 H81A 0.9900 . ? C810 H81B 0.9900 . ? C891 C896 1.366(10) . ? C891 C892 1.416(10) . ? C892 C893 1.394(9) . ? C892 H892 0.9500 . ? C893 O893 1.359(8) . ? C893 C894 1.377(11) . ? C894 C895 1.363(12) . ? C894 H894 0.9500 . ? C895 O895 1.359(11) . ? C895 C896 1.403(11) . ? C896 H896 0.9500 . ? O1M C1M 1.432(11) . ? O2M C2M 1.461(12) . ? O3M C3M 1.452(12) . ? O4M C4M 1.338(17) . ? O5M C5M 1.36(2) . ? O6M C6M 1.39(2) . ? O7M C7M 1.50(2) . ? O8M C8M 1.393(13) . ? O9M C9M 1.470(12) . ? O10M C10M 1.66(3) . ? O11M C11M 1.19(3) . ? O12M C12M 1.42(3) . ? O13M C13M 1.37(2) . ? O14M C14M 2.32(4) . ? O15M C15M 1.444(10) . ? O16M C16M 1.453(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 C23 109.8(5) . . ? C11 C1 H1A 109.7 . . ? C23 C1 H1A 109.7 . . ? C11 C1 H1B 109.7 . . ? C23 C1 H1B 109.7 . . ? H1A C1 H1B 108.2 . . ? C21 C2 C33 110.5(5) . . ? C21 C2 H2A 109.5 . . ? C33 C2 H2A 109.5 . . ? C21 C2 H2B 109.5 . . ? C33 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C31 C3 C43 112.4(6) . . ? C31 C3 H3A 109.1 . . ? C43 C3 H3A 109.1 . . ? C31 C3 H3B 109.1 . . ? C43 C3 H3B 109.1 . . ? H3A C3 H3B 107.9 . . ? C41 C4 C13 110.7(6) . . ? C41 C4 H4A 109.5 . . ? C13 C4 H4A 109.5 . . ? C41 C4 H4B 109.5 . . ? C13 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C12 C11 C16 116.1(6) . . ? C12 C11 C1 122.1(6) . . ? C16 C11 C1 121.8(8) . . ? C13 C12 C11 123.9(6) . . ? C13 C12 O12 119.1(7) . . ? C11 C12 O12 117.0(6) . . ? C12 C13 C14 117.8(7) . . ? C12 C13 C4 121.4(5) . . ? C14 C13 C4 120.6(6) . . ? C15 C14 C13 120.2(6) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.7(6) . . ? C16 C15 N18 122.7(7) . . ? C14 C15 N18 116.6(6) . . ? C15 C16 C11 121.1(7) . . ? C15 C16 H16 119.5 . . ? C11 C16 H16 119.5 . . ? C12 O12 C17 110.5(6) . . ? O12 C17 H17A 109.5 . . ? O12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C18 N18 C15 124.1(7) . . ? C18 N18 H18 118.0 . . ? C15 N18 H18 118.0 . . ? O18 C18 N19 125.4(7) . . ? O18 C18 N18 123.6(7) . . ? N19 C18 N18 111.0(7) . . ? C18 N19 C191 128.3(7) . . ? C18 N19 H19 115.9 . . ? C191 N19 H19 115.9 . . ? C26 C21 C22 118.6(6) . . ? C26 C21 C2 119.1(6) . . ? C22 C21 C2 122.2(7) . . ? C23 C22 O22 119.2(7) . . ? C23 C22 C21 121.3(7) . . ? O22 C22 C21 119.4(6) . . ? C24 C23 C22 118.7(7) . . ? C24 C23 C1 118.6(6) . . ? C22 C23 C1 122.4(8) . . ? C23 C24 C25 121.8(6) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C26 C25 C24 118.4(7) . . ? C26 C25 N28 124.6(7) . . ? C24 C25 N28 117.0(6) . . ? C21 C26 C25 120.9(7) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C22 O22 C27 111.2(7) . . ? O22 C27 H27A 109.5 . . ? O22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28 N28 C25 128.4(6) . . ? C28 N28 H28 115.8 . . ? C25 N28 H28 115.8 . . ? O28 C28 N29 125.5(10) . . ? O28 C28 N28 122.4(8) . . ? N29 C28 N28 112.1(7) . . ? C28 N29 C291 128.1(7) . . ? C28 N29 H29 115.9 . . ? C291 N29 H29 115.9 . . ? C32 C31 C36 117.0(7) . . ? C32 C31 C3 120.8(6) . . ? C36 C31 C3 122.2(6) . . ? O32 C32 C33 118.4(6) . . ? O32 C32 C31 118.7(7) . . ? C33 C32 C31 122.7(7) . . ? C34 C33 C32 118.2(6) . . ? C34 C33 C2 120.8(7) . . ? C32 C33 C2 121.0(6) . . ? C33 C34 C35 121.5(8) . . ? C33 C34 H34 119.2 . . ? C35 C34 H34 119.2 . . ? C34 C35 C36 119.3(7) . . ? C34 C35 N38 118.5(7) . . ? C36 C35 N38 122.1(6) . . ? C35 C36 C31 121.2(6) . . ? C35 C36 H36 119.4 . . ? C31 C36 H36 119.4 . . ? C32 O32 C37 112.7(5) . . ? O32 C37 H37A 109.5 . . ? O32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C38 N38 C35 125.5(6) . . ? C38 N38 H38 117.2 . . ? C35 N38 H38 117.2 . . ? O38 C38 N39 124.9(7) . . ? O38 C38 N38 122.3(7) . . ? N39 C38 N38 112.8(6) . . ? C38 N39 C391 127.0(7) . . ? C38 N39 H39 116.5 . . ? C391 N39 H39 116.5 . . ? C46 C41 C42 118.1(6) . . ? C46 C41 C4 119.1(5) . . ? C42 C41 C4 122.7(6) . . ? C43 C42 C41 121.6(6) . . ? C43 C42 O42 119.6(5) . . ? C41 C42 O42 118.8(6) . . ? C42 C43 C44 118.4(5) . . ? C42 C43 C3 123.5(6) . . ? C44 C43 C3 118.0(6) . . ? C43 C44 C45 121.4(6) . . ? C43 C44 H44 119.3 . . ? C45 C44 H44 119.3 . . ? C46 C45 C44 119.6(6) . . ? C46 C45 N48 123.7(6) . . ? C44 C45 N48 116.7(6) . . ? C45 C46 C41 120.8(5) . . ? C45 C46 H46 119.6 . . ? C41 C46 H46 119.6 . . ? C42 O42 C47 111.9(5) . . ? O42 C47 H47A 109.5 . . ? O42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C48 N48 C45 127.9(6) . . ? C48 N48 H48 116.1 . . ? C45 N48 H48 116.1 . . ? O48 C48 N48 124.8(6) . . ? O48 C48 N49 124.0(5) . . ? N48 C48 N49 111.2(7) . . ? C48 N49 C491 126.6(7) . . ? C48 N49 H49 116.7 . . ? C491 N49 H49 116.7 . . ? O193 C101 C102 89.5(19) . . ? O193 C101 H10A 113.8 . . ? C102 C101 H10A 113.7 . . ? O193 C101 H10B 113.7 . . ? C102 C101 H10B 113.7 . . ? H10A C101 H10B 111.0 . . ? C103 C102 C101 108(3) . . ? C103 C102 H10C 110.1 . . ? C101 C102 H10C 110.1 . . ? C103 C102 H10D 110.2 . . ? C101 C102 H10D 110.3 . . ? H10C C102 H10D 108.5 . . ? C104 C103 C102 124(3) . . ? C104 C103 H10E 106.2 . . ? C102 C103 H10E 106.3 . . ? C104 C103 H10F 106.2 . . ? C102 C103 H10F 106.2 . . ? H10E C103 H10F 106.4 . . ? C105 C104 C103 114(2) . . ? C105 C104 H10G 108.8 . . ? C103 C104 H10G 108.8 . . ? C105 C104 H10H 108.8 . . ? C103 C104 H10H 108.8 . . ? H10G C104 H10H 107.7 . . ? C104 C105 C106 115.0(13) . . ? C104 C105 H10I 108.5 . . ? C106 C105 H10I 108.5 . . ? C104 C105 H10J 108.5 . . ? C106 C105 H10J 108.5 . . ? H10I C105 H10J 107.5 . . ? C107 C106 C105 114.6(11) . . ? C107 C106 H10K 108.6 . . ? C105 C106 H10K 108.6 . . ? C107 C106 H10L 108.6 . . ? C105 C106 H10L 108.6 . . ? H10K C106 H10L 107.6 . . ? C106 C107 C108 114.4(13) . . ? C106 C107 H10M 108.7 . . ? C108 C107 H10M 108.7 . . ? C106 C107 H10N 108.7 . . ? C108 C107 H10N 108.7 . . ? H10M C107 H10N 107.6 . . ? C107 C108 C109 113(2) . . ? C107 C108 H10O 108.9 . . ? C109 C108 H10O 108.9 . . ? C107 C108 H10P 108.9 . . ? C109 C108 H10P 108.9 . . ? H10O C108 H10P 107.7 . . ? C110 C109 C108 124.2(14) . . ? C110 C109 H10Q 106.3 . . ? C108 C109 H10Q 106.3 . . ? C110 C109 H10R 106.3 . . ? C108 C109 H10R 106.3 . . ? H10Q C109 H10R 106.4 . . ? C109 C110 O295 121.8(12) . . ? C109 C110 H11A 106.9 . . ? O295 C110 H11A 106.9 . . ? C109 C110 H11B 106.9 . . ? O295 C110 H11B 106.9 . . ? H11A C110 H11B 106.7 . . ? C192 C191 C196 122.6(7) . . ? C192 C191 N19 122.7(7) . . ? C196 C191 N19 114.7(7) . . ? C191 C192 C193 118.7(9) . . ? C191 C192 H192 120.7 . . ? C193 C192 H192 120.7 . . ? O193 C193 C194 120.2(7) . . ? O193 C193 C192 120.1(9) . . ? C194 C193 C192 119.7(9) . . ? C193 O193 C101 135.5(16) . . ? C195 C194 C193 120.6(7) . . ? C195 C194 H194 119.7 . . ? C193 C194 H194 119.7 . . ? C194 C195 O195 114.8(7) . . ? C194 C195 C196 120.5(8) . . ? O195 C195 C196 124.7(9) . . ? C195 O195 C410 121.3(7) . . ? C191 C196 C195 117.9(9) . . ? C191 C196 H196 121.0 . . ? C195 C196 H196 121.0 . . ? C202 C201 O293 112.9(10) . . ? C202 C201 H20A 109.0 . . ? O293 C201 H20A 109.0 . . ? C202 C201 H20B 109.0 . . ? O293 C201 H20B 109.0 . . ? H20A C201 H20B 107.8 . . ? C201 C202 C203 108.1(13) . . ? C201 C202 H20C 110.1 . . ? C203 C202 H20C 110.1 . . ? C201 C202 H20D 110.1 . . ? C203 C202 H20D 110.1 . . ? H20C C202 H20D 108.4 . . ? C204 C203 C202 110.8(13) . . ? C204 C203 H20E 109.5 . . ? C202 C203 H20E 109.5 . . ? C204 C203 H20F 109.5 . . ? C202 C203 H20F 109.5 . . ? H20E C203 H20F 108.1 . . ? C203 C204 C205 124.7(13) . . ? C203 C204 H20G 106.2 . . ? C205 C204 H20G 106.2 . . ? C203 C204 H20H 106.1 . . ? C205 C204 H20H 106.2 . . ? H20G C204 H20H 106.4 . . ? C206 C205 C204 128.8(14) . . ? C206 C205 H20I 105.1 . . ? C204 C205 H20I 105.1 . . ? C206 C205 H20J 105.1 . . ? C204 C205 H20J 105.1 . . ? H20I C205 H20J 105.9 . . ? C205 C206 C207 111.7(15) . . ? C205 C206 H20K 109.3 . . ? C207 C206 H20K 109.3 . . ? C205 C206 H20L 109.3 . . ? C207 C206 H20L 109.3 . . ? H20K C206 H20L 107.9 . . ? C208 C207 C206 107.2(11) . . ? C208 C207 H20M 110.3 . . ? C206 C207 H20M 110.3 . . ? C208 C207 H20N 110.3 . . ? C206 C207 H20N 110.3 . . ? H20M C207 H20N 108.5 . . ? C207 C208 C209 115.2(12) . . ? C207 C208 H20O 108.5 . . ? C209 C208 H20O 108.5 . . ? C207 C208 H20P 108.4 . . ? C209 C208 H20P 108.5 . . ? H20O C208 H20P 107.5 . . ? C210 C209 C208 116.3(11) . . ? C210 C209 H20Q 108.2 . . ? C208 C209 H20Q 108.2 . . ? C210 C209 H20R 108.2 . . ? C208 C209 H20R 108.2 . . ? H20Q C209 H20R 107.4 . . ? O395 C210 C209 98.7(8) . . ? O395 C210 C395 38.1(6) . . ? C209 C210 C395 135.9(7) . . ? O395 C210 H21A 112.0 . . ? C209 C210 H21A 112.0 . . ? C395 C210 H21A 86.6 . . ? O395 C210 H21B 112.0 . . ? C209 C210 H21B 112.0 . . ? C395 C210 H21B 96.9 . . ? H21A C210 H21B 109.7 . . ? C292 C291 C296 121.0(10) . . ? C292 C291 N29 124.0(7) . . ? C296 C291 N29 115.1(8) . . ? C291 C292 C293 118.1(8) . . ? C291 C292 H292 121.0 . . ? C293 C292 H292 121.0 . . ? O293 C293 C292 115.6(7) . . ? O293 C293 C294 121.4(9) . . ? C292 C293 C294 122.9(8) . . ? C293 O293 C201 120.1(7) . . ? C293 C294 C295 117.3(10) . . ? C293 C294 H294 121.3 . . ? C295 C294 H294 121.3 . . ? O295 C295 C296 123.1(9) . . ? O295 C295 C294 116.0(10) . . ? C296 C295 C294 120.8(7) . . ? C295 O295 C110 118.5(10) . . ? C295 C296 C291 119.8(8) . . ? C295 C296 H296 120.1 . . ? C291 C296 H296 120.1 . . ? O393 C301 C302 109.8(11) . . ? O393 C301 H30A 109.7 . . ? C302 C301 H30A 109.7 . . ? O393 C301 H30B 109.7 . . ? C302 C301 H30B 109.7 . . ? H30A C301 H30B 108.2 . . ? C301 C302 C303 114.9(10) . . ? C301 C302 H30C 108.5 . . ? C303 C302 H30C 108.5 . . ? C301 C302 H30D 108.5 . . ? C303 C302 H30D 108.5 . . ? H30C C302 H30D 107.5 . . ? C304 C303 C302 114.7(8) . . ? C304 C303 H30E 108.6 . . ? C302 C303 H30E 108.6 . . ? C304 C303 H30F 108.6 . . ? C302 C303 H30F 108.6 . . ? H30E C303 H30F 107.6 . . ? C305 C304 C303 112.6(8) . . ? C305 C304 H30G 109.1 . . ? C303 C304 H30G 109.1 . . ? C305 C304 H30H 109.1 . . ? C303 C304 H30H 109.1 . . ? H30G C304 H30H 107.8 . . ? C306 C305 C304 118.1(13) . . ? C306 C305 H30I 107.8 . . ? C304 C305 H30I 107.8 . . ? C306 C305 H30J 107.8 . . ? C304 C305 H30J 107.8 . . ? H30I C305 H30J 107.1 . . ? C307 C306 C305 128.8(14) . . ? C307 C306 H30K 105.1 . . ? C305 C306 H30K 105.1 . . ? C307 C306 H30L 105.1 . . ? C305 C306 H30L 105.1 . . ? H30K C306 H30L 105.9 . . ? C306 C307 C308 123.5(12) . . ? C306 C307 H30M 106.5 . . ? C308 C307 H30M 106.5 . . ? C306 C307 H30N 106.5 . . ? C308 C307 H30N 106.4 . . ? H30M C307 H30N 106.5 . . ? C309 C308 C307 117.3(12) . . ? C309 C308 H30O 108.0 . . ? C307 C308 H30O 108.0 . . ? C309 C308 H30P 108.0 . . ? C307 C308 H30P 108.0 . . ? H30O C308 H30P 107.2 . . ? C308 C309 C310 112.7(9) . . ? C308 C309 H30Q 109.1 . . ? C310 C309 H30Q 109.1 . . ? C308 C309 H30R 109.1 . . ? C310 C309 H30R 109.1 . . ? H30Q C309 H30R 107.8 . . ? O495 C310 C309 115.0(8) . . ? O495 C310 H31A 108.5 . . ? C309 C310 H31A 108.5 . . ? O495 C310 H31B 108.5 . . ? C309 C310 H31B 108.5 . . ? H31A C310 H31B 107.5 . . ? C392 C391 C396 124.5(9) . . ? C392 C391 N39 121.4(8) . . ? C396 C391 N39 114.1(9) . . ? C391 C392 C393 117.9(10) . . ? C391 C392 H392 121.1 . . ? C393 C392 H392 121.1 . . ? O393 C393 C392 124.3(11) . . ? O393 C393 C394 120.3(9) . . ? C392 C393 C394 115.4(11) . . ? C393 O393 C301 118.8(7) . . ? C395 C394 C393 121.9(10) . . ? C395 C394 H394 119.1 . . ? C393 C394 H394 119.1 . . ? C394 C395 O395 122.5(11) . . ? C394 C395 C396 119.5(13) . . ? O395 C395 C396 117.8(10) . . ? C394 C395 C210 89.9(9) . . ? O395 C395 C210 33.4(4) . . ? C396 C395 C210 150.6(10) . . ? C395 O395 C210 108.6(7) . . ? C391 C396 C395 120.5(12) . . ? C391 C396 H396 119.7 . . ? C395 C396 H396 119.7 . . ? O493 C401 C402 109.2(7) . . ? O493 C401 H40A 109.8 . . ? C402 C401 H40A 109.8 . . ? O493 C401 H40B 109.9 . . ? C402 C401 H40B 109.8 . . ? H40A C401 H40B 108.3 . . ? C401 C402 C403 115.5(7) . . ? C401 C402 H40C 108.4 . . ? C403 C402 H40C 108.4 . . ? C401 C402 H40D 108.4 . . ? C403 C402 H40D 108.4 . . ? H40C C402 H40D 107.5 . . ? C402 C403 C404 113.4(7) . . ? C402 C403 H40E 108.9 . . ? C404 C403 H40E 108.9 . . ? C402 C403 H40F 108.9 . . ? C404 C403 H40F 108.9 . . ? H40E C403 H40F 107.7 . . ? C405 C404 C403 114.7(7) . . ? C405 C404 H40G 108.6 . . ? C403 C404 H40G 108.6 . . ? C405 C404 H40H 108.6 . . ? C403 C404 H40H 108.6 . . ? H40G C404 H40H 107.6 . . ? C406 C405 C404 111.9(7) . . ? C406 C405 H40I 109.2 . . ? C404 C405 H40I 109.2 . . ? C406 C405 H40J 109.2 . . ? C404 C405 H40J 109.2 . . ? H40I C405 H40J 107.9 . . ? C405 C406 C407 116.0(8) . . ? C405 C406 H40K 108.3 . . ? C407 C406 H40K 108.3 . . ? C405 C406 H40L 108.3 . . ? C407 C406 H40L 108.3 . . ? H40K C406 H40L 107.4 . . ? C408 C407 C406 114.3(7) . . ? C408 C407 H40M 108.7 . . ? C406 C407 H40M 108.7 . . ? C408 C407 H40N 108.7 . . ? C406 C407 H40N 108.7 . . ? H40M C407 H40N 107.6 . . ? C409 C408 C407 112.1(8) . . ? C409 C408 H40O 109.2 . . ? C407 C408 H40O 109.2 . . ? C409 C408 H40P 109.2 . . ? C407 C408 H40P 109.2 . . ? H40O C408 H40P 107.9 . . ? C408 C409 C410 114.5(8) . . ? C408 C409 H40Q 108.6 . . ? C410 C409 H40Q 108.6 . . ? C408 C409 H40R 108.6 . . ? C410 C409 H40R 108.6 . . ? H40Q C409 H40R 107.6 . . ? O195 C410 C409 111.5(10) . . ? O195 C410 H41A 109.3 . . ? C409 C410 H41A 109.3 . . ? O195 C410 H41B 109.3 . . ? C409 C410 H41B 109.3 . . ? H41A C410 H41B 108.0 . . ? C492 C491 N49 125.1(7) . . ? C492 C491 C496 120.2(6) . . ? N49 C491 C496 114.6(7) . . ? C491 C492 C493 120.5(7) . . ? C491 C492 H492 119.8 . . ? C493 C492 H492 119.8 . . ? O493 C493 C494 124.1(6) . . ? O493 C493 C492 115.9(7) . . ? C494 C493 C492 120.0(7) . . ? C493 O493 C401 119.4(6) . . ? C493 C494 C495 119.1(6) . . ? C493 C494 H494 120.5 . . ? C495 C494 H494 120.5 . . ? C496 C495 O495 123.8(7) . . ? C496 C495 C494 121.8(7) . . ? O495 C495 C494 114.3(6) . . ? C495 O495 C310 119.2(6) . . ? C495 C496 C491 118.3(7) . . ? C495 C496 H496 120.8 . . ? C491 C496 H496 120.9 . . ? C51 C5 C83 110.6(5) . . ? C51 C5 H5A 109.5 . . ? C83 C5 H5A 109.5 . . ? C51 C5 H5B 109.5 . . ? C83 C5 H5B 109.5 . . ? H5A C5 H5B 108.1 . . ? C61 C6 C53 110.5(5) . . ? C61 C6 H6A 109.6 . . ? C53 C6 H6A 109.6 . . ? C61 C6 H6B 109.6 . . ? C53 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C63 C7 C71 111.1(6) . . ? C63 C7 H7A 109.4 . . ? C71 C7 H7A 109.4 . . ? C63 C7 H7B 109.4 . . ? C71 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C73 C8 C81 111.1(6) . . ? C73 C8 H8A 109.4 . . ? C81 C8 H8A 109.4 . . ? C73 C8 H8B 109.4 . . ? C81 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C56 C51 C52 119.6(5) . . ? C56 C51 C5 119.2(5) . . ? C52 C51 C5 121.2(6) . . ? O52 C52 C51 119.8(5) . . ? O52 C52 C53 119.7(5) . . ? C51 C52 C53 120.5(5) . . ? C54 C53 C52 118.8(5) . . ? C54 C53 C6 117.9(5) . . ? C52 C53 C6 123.0(5) . . ? C53 C54 C55 121.8(6) . . ? C53 C54 H54 119.1 . . ? C55 C54 H54 119.1 . . ? C56 C55 C54 118.7(6) . . ? C56 C55 N58 125.6(6) . . ? C54 C55 N58 115.7(6) . . ? C55 C56 C51 120.5(6) . . ? C55 C56 H56 119.8 . . ? C51 C56 H56 119.8 . . ? C52 O52 C57 111.9(5) . . ? O52 C57 H57A 109.5 . . ? O52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? O52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C58 N58 C55 129.6(6) . . ? C58 N58 H58 115.2 . . ? C55 N58 H58 115.2 . . ? O58 C58 N59 124.0(6) . . ? O58 C58 N58 122.9(6) . . ? N59 C58 N58 113.2(6) . . ? C58 N59 C591 128.2(6) . . ? C58 N59 H59 115.9 . . ? C591 N59 H59 115.9 . . ? C62 C61 C66 119.2(6) . . ? C62 C61 C6 120.5(5) . . ? C66 C61 C6 120.2(6) . . ? O62 C62 C61 118.8(5) . . ? O62 C62 C63 118.8(5) . . ? C61 C62 C63 122.2(5) . . ? C62 C63 C64 118.1(6) . . ? C62 C63 C7 120.4(5) . . ? C64 C63 C7 121.4(6) . . ? C65 C64 C63 120.1(6) . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C64 C65 C66 121.5(5) . . ? C64 C65 N68 117.7(6) . . ? C66 C65 N68 120.8(6) . . ? C61 C66 C65 118.9(6) . . ? C61 C66 H66 120.6 . . ? C65 C66 H66 120.6 . . ? C62 O62 C67 113.2(5) . . ? O62 C67 H67A 109.5 . . ? O62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? O62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C68 N68 C65 125.5(6) . . ? C68 N68 H68 117.3 . . ? C65 N68 H68 117.3 . . ? O68 C68 N69 125.9(7) . . ? O68 C68 N68 122.5(6) . . ? N69 C68 N68 111.5(7) . . ? C68 N69 C691 126.3(7) . . ? C68 N69 H69 116.8 . . ? C691 N69 H69 116.8 . . ? C72 C71 C76 118.0(6) . . ? C72 C71 C7 122.7(6) . . ? C76 C71 C7 119.2(5) . . ? C73 C72 C71 122.5(6) . . ? C73 C72 O72 119.0(5) . . ? C71 C72 O72 118.5(5) . . ? C72 C73 C74 117.7(5) . . ? C72 C73 C8 123.7(6) . . ? C74 C73 C8 118.6(6) . . ? C75 C74 C73 121.1(6) . . ? C75 C74 H74 119.4 . . ? C73 C74 H74 119.4 . . ? C76 C75 C74 119.3(6) . . ? C76 C75 N78 124.0(5) . . ? C74 C75 N78 116.7(5) . . ? C75 C76 C71 121.0(6) . . ? C75 C76 H76 119.5 . . ? C71 C76 H76 119.5 . . ? C72 O72 C77 111.3(5) . . ? O72 C77 H77A 109.5 . . ? O72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? O72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C78 N78 C75 128.0(6) . . ? C78 N78 H78 116.0 . . ? C75 N78 H78 116.0 . . ? O78 C78 N78 123.0(6) . . ? O78 C78 N79 124.3(6) . . ? N78 C78 N79 112.7(5) . . ? C78 N79 C791 127.4(5) . . ? C78 N79 H79 116.3 . . ? C791 N79 H79 116.3 . . ? C82 C81 C86 116.8(7) . . ? C82 C81 C8 120.2(5) . . ? C86 C81 C8 122.9(6) . . ? C83 C82 O82 119.9(5) . . ? C83 C82 C81 122.0(6) . . ? O82 C82 C81 118.0(6) . . ? C82 C83 C84 119.9(6) . . ? C82 C83 C5 120.4(6) . . ? C84 C83 C5 119.6(7) . . ? C83 C84 C85 120.0(7) . . ? C83 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C86 C85 C84 119.7(6) . . ? C86 C85 N88 122.1(6) . . ? C84 C85 N88 118.2(7) . . ? C85 C86 C81 121.6(6) . . ? C85 C86 H86 119.2 . . ? C81 C86 H86 119.2 . . ? C82 O82 C87 113.9(5) . . ? O82 C87 H87A 109.5 . . ? O82 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? O82 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C88 N88 C85 124.7(6) . . ? C88 N88 H88 117.6 . . ? C85 N88 H88 117.6 . . ? O88 C88 N89 124.5(6) . . ? O88 C88 N88 123.4(6) . . ? N89 C88 N88 112.2(6) . . ? C88 N89 C891 128.4(6) . . ? C88 N89 H89 115.8 . . ? C891 N89 H89 115.8 . . ? O593 C501 C502 112.6(10) . . ? O593 C501 H50A 109.1 . . ? C502 C501 H50A 109.0 . . ? O593 C501 H50B 109.1 . . ? C502 C501 H50B 109.1 . . ? H50A C501 H50B 107.8 . . ? C501 C502 C503 118.4(16) . . ? C501 C502 H50C 107.8 . . ? C503 C502 H50C 107.7 . . ? C501 C502 H50D 107.7 . . ? C503 C502 H50D 107.7 . . ? H50C C502 H50D 107.1 . . ? C504 C503 C502 115(2) . . ? C504 C503 H50E 108.5 . . ? C502 C503 H50E 108.5 . . ? C504 C503 H50F 108.5 . . ? C502 C503 H50F 108.6 . . ? H50E C503 H50F 107.5 . . ? C503 C504 C505 118.5(16) . . ? C503 C504 H50G 107.7 . . ? C505 C504 H50G 107.7 . . ? C503 C504 H50H 107.7 . . ? C505 C504 H50H 107.7 . . ? H50G C504 H50H 107.1 . . ? C504 C505 C506 110.8(10) . . ? C504 C505 H50I 109.5 . . ? C506 C505 H50I 109.5 . . ? C504 C505 H50J 109.5 . . ? C506 C505 H50J 109.5 . . ? H50I C505 H50J 108.1 . . ? C507 C506 C505 113.2(10) . . ? C507 C506 H50K 108.9 . . ? C505 C506 H50K 108.9 . . ? C507 C506 H50L 108.9 . . ? C505 C506 H50L 108.9 . . ? H50K C506 H50L 107.8 . . ? C508 C507 C506 114.1(11) . . ? C508 C507 H50M 108.7 . . ? C506 C507 H50M 108.7 . . ? C508 C507 H50N 108.7 . . ? C506 C507 H50N 108.7 . . ? H50M C507 H50N 107.6 . . ? C507 C508 C509 117.3(11) . . ? C507 C508 H50O 108.0 . . ? C509 C508 H50O 108.0 . . ? C507 C508 H50P 108.0 . . ? C509 C508 H50P 108.0 . . ? H50O C508 H50P 107.2 . . ? C510 C509 C508 114.2(10) . . ? C510 C509 H50Q 108.7 . . ? C508 C509 H50Q 108.7 . . ? C510 C509 H50R 108.7 . . ? C508 C509 H50R 108.7 . . ? H50Q C509 H50R 107.6 . . ? C509 C510 O695 107.9(9) . . ? C509 C510 H51A 110.1 . . ? O695 C510 H51A 110.1 . . ? C509 C510 H51B 110.1 . . ? O695 C510 H51B 110.1 . . ? H51A C510 H51B 108.4 . . ? C592 C591 N59 117.1(6) . . ? C592 C591 C596 121.0(6) . . ? N59 C591 C596 121.8(7) . . ? C591 C592 C593 119.5(6) . . ? C591 C592 H592 120.3 . . ? C593 C592 H592 120.3 . . ? C594 C593 O593 124.1(7) . . ? C594 C593 C592 120.6(7) . . ? O593 C593 C592 115.1(6) . . ? C593 O593 C501 117.2(6) . . ? C593 C594 C595 120.0(7) . . ? C593 C594 H594 120.0 . . ? C595 C594 H594 120.0 . . ? O595 C595 C594 115.1(6) . . ? O595 C595 C596 123.7(7) . . ? C594 C595 C596 121.2(6) . . ? C595 O595 C810 119.0(6) . . ? C595 C596 C591 117.7(7) . . ? C595 C596 H596 121.1 . . ? C591 C596 H596 121.1 . . ? O693 C601 C602 108.5(8) . . ? O693 C601 H60A 110.0 . . ? C602 C601 H60A 110.0 . . ? O693 C601 H60B 110.0 . . ? C602 C601 H60B 110.0 . . ? H60A C601 H60B 108.4 . . ? C603 C602 C601 117.0(12) . . ? C603 C602 H60C 108.0 . . ? C601 C602 H60C 108.0 . . ? C603 C602 H60D 108.0 . . ? C601 C602 H60D 108.0 . . ? H60C C602 H60D 107.3 . . ? C604 C603 C602 112(2) . . ? C604 C603 H60E 109.1 . . ? C602 C603 H60E 109.1 . . ? C604 C603 H60F 109.1 . . ? C602 C603 H60F 109.1 . . ? H60E C603 H60F 107.9 . . ? C605 C604 C603 119(2) . . ? C605 C604 H60G 107.6 . . ? C603 C604 H60G 107.6 . . ? C605 C604 H60H 107.6 . . ? C603 C604 H60H 107.6 . . ? H60G C604 H60H 107.0 . . ? C604 C605 C606 125(2) . . ? C604 C605 H60I 106.1 . . ? C606 C605 H60I 106.1 . . ? C604 C605 H60J 106.0 . . ? C606 C605 H60J 106.0 . . ? H60I C605 H60J 106.3 . . ? C607 C606 C605 108.9(16) . . ? C607 C606 H60K 109.9 . . ? C605 C606 H60K 109.9 . . ? C607 C606 H60L 109.9 . . ? C605 C606 H60L 109.9 . . ? H60K C606 H60L 108.3 . . ? C606 C607 C608 117.1(16) . . ? C606 C607 H60M 108.0 . . ? C608 C607 H60M 108.0 . . ? C606 C607 H60N 108.0 . . ? C608 C607 H60N 108.0 . . ? H60M C607 H60N 107.3 . . ? C607 C608 C609 117.7(15) . . ? C607 C608 H60O 107.9 . . ? C609 C608 H60O 107.9 . . ? C607 C608 H60P 107.9 . . ? C609 C608 H60P 107.9 . . ? H60O C608 H60P 107.2 . . ? C608 C609 C610 118.4(13) . . ? C608 C609 H60Q 107.7 . . ? C610 C609 H60Q 107.7 . . ? C608 C609 H60R 107.7 . . ? C610 C609 H60R 107.7 . . ? H60Q C609 H60R 107.1 . . ? O795 C610 C609 106.9(10) . . ? O795 C610 H61A 110.3 . . ? C609 C610 H61A 110.3 . . ? O795 C610 H61B 110.3 . . ? C609 C610 H61B 110.3 . . ? H61A C610 H61B 108.6 . . ? C696 C691 C692 122.3(7) . . ? C696 C691 N69 125.8(6) . . ? C692 C691 N69 111.8(8) . . ? C693 C692 C691 114.4(9) . . ? C693 C692 H692 122.8 . . ? C691 C692 H692 122.8 . . ? C694 C693 O693 114.3(7) . . ? C694 C693 C692 123.7(7) . . ? O693 C693 C692 121.9(9) . . ? C693 O693 C601 118.0(7) . . ? C693 C694 C695 119.7(8) . . ? C693 C694 H694 120.1 . . ? C695 C694 H694 120.1 . . ? O695 C695 C694 125.1(8) . . ? O695 C695 C696 115.4(7) . . ? C694 C695 C696 119.5(9) . . ? C695 O695 C510 116.8(8) . . ? C691 C696 C695 120.4(7) . . ? C691 C696 H696 119.8 . . ? C695 C696 H696 119.8 . . ? O793 C701 C702 108.1(11) . . ? O793 C701 H70A 110.1 . . ? C702 C701 H70A 110.1 . . ? O793 C701 H70B 110.1 . . ? C702 C701 H70B 110.1 . . ? H70A C701 H70B 108.4 . . ? C703 C702 C701 116.4(16) . . ? C703 C702 H70C 108.2 . . ? C701 C702 H70C 108.2 . . ? C703 C702 H70D 108.2 . . ? C701 C702 H70D 108.2 . . ? H70C C702 H70D 107.3 . . ? C702 C703 C704 119.1(15) . . ? C702 C703 H70E 107.5 . . ? C704 C703 H70E 107.6 . . ? C702 C703 H70F 107.6 . . ? C704 C703 H70F 107.6 . . ? H70E C703 H70F 107.0 . . ? C703 C704 C705 90(2) . . ? C703 C704 H70G 113.6 . . ? C705 C704 H70G 113.6 . . ? C703 C704 H70H 113.6 . . ? C705 C704 H70H 113.6 . . ? H70G C704 H70H 110.9 . . ? C704 C705 C706 109.6(16) . . ? C704 C705 H70I 109.8 . . ? C706 C705 H70I 109.8 . . ? C704 C705 H70J 109.7 . . ? C706 C705 H70J 109.7 . . ? H70I C705 H70J 108.2 . . ? C707 C706 C705 107(2) . . ? C707 C706 H70K 110.3 . . ? C705 C706 H70K 110.2 . . ? C707 C706 H70L 110.2 . . ? C705 C706 H70L 110.2 . . ? H70K C706 H70L 108.5 . . ? C706 C707 C708 102(2) . . ? C706 C707 H70M 111.3 . . ? C708 C707 H70M 111.3 . . ? C706 C707 H70N 111.4 . . ? C708 C707 H70N 111.3 . . ? H70M C707 H70N 109.2 . . ? C709 C708 C707 110.8(15) . . ? C709 C708 H70O 109.5 . . ? C707 C708 H70O 109.5 . . ? C709 C708 H70P 109.5 . . ? C707 C708 H70P 109.5 . . ? H70O C708 H70P 108.1 . . ? C708 C709 C710 111.9(13) . . ? C708 C709 H70Q 109.2 . . ? C710 C709 H70Q 109.2 . . ? C708 C709 H70R 109.2 . . ? C710 C709 H70R 109.2 . . ? H70Q C709 H70R 107.9 . . ? C709 C710 O895 107.3(13) . . ? C709 C710 H71A 110.2 . . ? O895 C710 H71A 110.2 . . ? C709 C710 H71B 110.2 . . ? O895 C710 H71B 110.2 . . ? H71A C710 H71B 108.5 . . ? C796 C791 C792 119.4(6) . . ? C796 C791 N79 124.1(6) . . ? C792 C791 N79 116.4(6) . . ? C793 C792 C791 120.7(6) . . ? C793 C792 H792 119.7 . . ? C791 C792 H792 119.7 . . ? O793 C793 C792 115.8(7) . . ? O793 C793 C794 123.5(7) . . ? C792 C793 C794 120.7(7) . . ? C793 O793 C701 122.1(9) . . ? C795 C794 C793 117.3(7) . . ? C795 C794 H794 121.3 . . ? C793 C794 H794 121.3 . . ? C796 C795 C794 122.5(7) . . ? C796 C795 O795 115.6(7) . . ? C794 C795 O795 121.9(7) . . ? C795 O795 C610 118.1(8) . . ? C791 C796 C795 119.4(6) . . ? C791 C796 H796 120.3 . . ? C795 C796 H796 120.3 . . ? O893 C801 C802 108.2(6) . . ? O893 C801 H80A 110.1 . . ? C802 C801 H80A 110.1 . . ? O893 C801 H80B 110.0 . . ? C802 C801 H80B 110.0 . . ? H80A C801 H80B 108.4 . . ? C803 C802 C801 114.2(7) . . ? C803 C802 H80C 108.7 . . ? C801 C802 H80C 108.7 . . ? C803 C802 H80D 108.7 . . ? C801 C802 H80D 108.7 . . ? H80C C802 H80D 107.6 . . ? C804 C803 C802 123.5(12) . . ? C804 C803 H80E 106.5 . . ? C802 C803 H80E 106.5 . . ? C804 C803 H80F 106.5 . . ? C802 C803 H80F 106.5 . . ? H80E C803 H80F 106.5 . . ? C803 C804 C805 115.8(16) . . ? C803 C804 H80G 108.3 . . ? C805 C804 H80G 108.3 . . ? C803 C804 H80H 108.3 . . ? C805 C804 H80H 108.3 . . ? H80G C804 H80H 107.4 . . ? C806 C805 C804 106.8(16) . . ? C806 C805 H80I 110.4 . . ? C804 C805 H80I 110.4 . . ? C806 C805 H80J 110.4 . . ? C804 C805 H80J 110.4 . . ? H80I C805 H80J 108.6 . . ? C805 C806 C807 115.1(12) . . ? C805 C806 H80K 108.5 . . ? C807 C806 H80K 108.5 . . ? C805 C806 H80L 108.5 . . ? C807 C806 H80L 108.5 . . ? H80K C806 H80L 107.5 . . ? C806 C807 C808 114.4(14) . . ? C806 C807 H80M 108.7 . . ? C808 C807 H80M 108.7 . . ? C806 C807 H80N 108.7 . . ? C808 C807 H80N 108.6 . . ? H80M C807 H80N 107.6 . . ? C809 C808 C807 112.8(11) . . ? C809 C808 H80O 109.0 . . ? C807 C808 H80O 109.0 . . ? C809 C808 H80P 109.0 . . ? C807 C808 H80P 109.0 . . ? H80O C808 H80P 107.8 . . ? C808 C809 C810 114.5(10) . . ? C808 C809 H80Q 108.6 . . ? C810 C809 H80Q 108.6 . . ? C808 C809 H80R 108.6 . . ? C810 C809 H80R 108.6 . . ? H80Q C809 H80R 107.6 . . ? O595 C810 C809 105.3(7) . . ? O595 C810 H81A 110.7 . . ? C809 C810 H81A 110.7 . . ? O595 C810 H81B 110.7 . . ? C809 C810 H81B 110.7 . . ? H81A C810 H81B 108.8 . . ? C896 C891 N89 123.5(6) . . ? C896 C891 C892 121.3(6) . . ? N89 C891 C892 115.2(6) . . ? C893 C892 C891 117.5(6) . . ? C893 C892 H892 121.2 . . ? C891 C892 H892 121.2 . . ? O893 C893 C894 115.5(6) . . ? O893 C893 C892 123.0(6) . . ? C894 C893 C892 121.5(7) . . ? C893 O893 C801 119.3(5) . . ? C895 C894 C893 119.6(7) . . ? C895 C894 H894 120.2 . . ? C893 C894 H894 120.2 . . ? C894 C895 O895 124.8(7) . . ? C894 C895 C896 121.1(8) . . ? O895 C895 C896 114.1(8) . . ? C895 O895 C710 117.8(8) . . ? C891 C896 C895 118.9(8) . . ? C891 C896 H896 120.6 . . ? C895 C896 H896 120.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C23 C1 C11 C12 73.5(10) . . . . ? C23 C1 C11 C16 -104.5(8) . . . . ? C16 C11 C12 C13 4.5(11) . . . . ? C1 C11 C12 C13 -173.7(7) . . . . ? C16 C11 C12 O12 -177.9(6) . . . . ? C1 C11 C12 O12 4.0(11) . . . . ? C11 C12 C13 C14 -3.7(11) . . . . ? O12 C12 C13 C14 178.6(7) . . . . ? C11 C12 C13 C4 171.3(7) . . . . ? O12 C12 C13 C4 -6.3(11) . . . . ? C41 C4 C13 C12 -72.7(8) . . . . ? C41 C4 C13 C14 102.2(7) . . . . ? C12 C13 C14 C15 -0.8(11) . . . . ? C4 C13 C14 C15 -175.9(7) . . . . ? C13 C14 C15 C16 4.4(11) . . . . ? C13 C14 C15 N18 -173.3(7) . . . . ? C14 C15 C16 C11 -3.6(12) . . . . ? N18 C15 C16 C11 174.0(7) . . . . ? C12 C11 C16 C15 -0.7(11) . . . . ? C1 C11 C16 C15 177.4(7) . . . . ? C13 C12 O12 C17 -92.9(9) . . . . ? C11 C12 O12 C17 89.3(9) . . . . ? C16 C15 N18 C18 25.2(11) . . . . ? C14 C15 N18 C18 -157.2(7) . . . . ? C15 N18 C18 O18 17.5(11) . . . . ? C15 N18 C18 N19 -162.8(6) . . . . ? O18 C18 N19 C191 -9.9(12) . . . . ? N18 C18 N19 C191 170.4(7) . . . . ? C33 C2 C21 C26 -58.6(10) . . . . ? C33 C2 C21 C22 119.3(8) . . . . ? C26 C21 C22 C23 4.4(11) . . . . ? C2 C21 C22 C23 -173.5(7) . . . . ? C26 C21 C22 O22 -177.9(7) . . . . ? C2 C21 C22 O22 4.2(11) . . . . ? O22 C22 C23 C24 177.1(7) . . . . ? C21 C22 C23 C24 -5.3(12) . . . . ? O22 C22 C23 C1 -9.1(11) . . . . ? C21 C22 C23 C1 168.6(7) . . . . ? C11 C1 C23 C24 58.2(10) . . . . ? C11 C1 C23 C22 -115.6(8) . . . . ? C22 C23 C24 C25 0.8(12) . . . . ? C1 C23 C24 C25 -173.3(7) . . . . ? C23 C24 C25 C26 4.2(12) . . . . ? C23 C24 C25 N28 -177.6(7) . . . . ? C22 C21 C26 C25 0.9(11) . . . . ? C2 C21 C26 C25 178.8(7) . . . . ? C24 C25 C26 C21 -5.1(11) . . . . ? N28 C25 C26 C21 176.9(7) . . . . ? C23 C22 O22 C27 -83.6(8) . . . . ? C21 C22 O22 C27 98.7(8) . . . . ? C26 C25 N28 C28 -25.7(13) . . . . ? C24 C25 N28 C28 156.3(8) . . . . ? C25 N28 C28 O28 14.0(13) . . . . ? C25 N28 C28 N29 -165.0(8) . . . . ? O28 C28 N29 C291 7.7(15) . . . . ? N28 C28 N29 C291 -173.3(8) . . . . ? C43 C3 C31 C32 64.1(8) . . . . ? C43 C3 C31 C36 -117.2(7) . . . . ? C36 C31 C32 O32 178.4(6) . . . . ? C3 C31 C32 O32 -2.9(9) . . . . ? C36 C31 C32 C33 3.0(9) . . . . ? C3 C31 C32 C33 -178.3(6) . . . . ? O32 C32 C33 C34 -178.2(6) . . . . ? C31 C32 C33 C34 -2.8(10) . . . . ? O32 C32 C33 C2 -0.1(9) . . . . ? C31 C32 C33 C2 175.3(6) . . . . ? C21 C2 C33 C34 114.2(8) . . . . ? C21 C2 C33 C32 -63.9(10) . . . . ? C32 C33 C34 C35 2.0(11) . . . . ? C2 C33 C34 C35 -176.1(7) . . . . ? C33 C34 C35 C36 -1.5(11) . . . . ? C33 C34 C35 N38 -178.7(7) . . . . ? C34 C35 C36 C31 1.7(11) . . . . ? N38 C35 C36 C31 178.8(7) . . . . ? C32 C31 C36 C35 -2.4(10) . . . . ? C3 C31 C36 C35 178.9(6) . . . . ? C33 C32 O32 C37 -90.4(8) . . . . ? C31 C32 O32 C37 94.0(7) . . . . ? C34 C35 N38 C38 -138.4(8) . . . . ? C36 C35 N38 C38 44.5(12) . . . . ? C35 N38 C38 O38 -4.9(12) . . . . ? C35 N38 C38 N39 176.6(7) . . . . ? O38 C38 N39 C391 -3.2(12) . . . . ? N38 C38 N39 C391 175.3(7) . . . . ? C13 C4 C41 C46 -61.9(8) . . . . ? C13 C4 C41 C42 114.3(7) . . . . ? C46 C41 C42 C43 2.5(10) . . . . ? C4 C41 C42 C43 -173.7(6) . . . . ? C46 C41 C42 O42 -177.4(6) . . . . ? C4 C41 C42 O42 6.3(10) . . . . ? C41 C42 C43 C44 -3.0(10) . . . . ? O42 C42 C43 C44 177.0(6) . . . . ? C41 C42 C43 C3 173.0(6) . . . . ? O42 C42 C43 C3 -7.0(10) . . . . ? C31 C3 C43 C42 -110.8(8) . . . . ? C31 C3 C43 C44 65.2(8) . . . . ? C42 C43 C44 C45 0.1(10) . . . . ? C3 C43 C44 C45 -176.1(6) . . . . ? C43 C44 C45 C46 3.2(10) . . . . ? C43 C44 C45 N48 -179.9(6) . . . . ? C44 C45 C46 C41 -3.6(11) . . . . ? N48 C45 C46 C41 179.7(7) . . . . ? C42 C41 C46 C45 0.8(10) . . . . ? C4 C41 C46 C45 177.2(7) . . . . ? C43 C42 O42 C47 -90.3(8) . . . . ? C41 C42 O42 C47 89.7(7) . . . . ? C46 C45 N48 C48 -8.7(12) . . . . ? C44 C45 N48 C48 174.5(7) . . . . ? C45 N48 C48 O48 -3.2(13) . . . . ? C45 N48 C48 N49 176.0(7) . . . . ? O48 C48 N49 C491 -3.1(12) . . . . ? N48 C48 N49 C491 177.7(7) . . . . ? O193 C101 C102 C103 -90(4) . . . . ? C101 C102 C103 C104 -25(5) . . . . ? C102 C103 C104 C105 180(2) . . . . ? C103 C104 C105 C106 -175.0(14) . . . . ? C104 C105 C106 C107 -62.2(17) . . . . ? C105 C106 C107 C108 -179.9(12) . . . . ? C106 C107 C108 C109 -179.2(15) . . . . ? C107 C108 C109 C110 115(4) . . . . ? C108 C109 C110 O295 171(3) . . . . ? C18 N19 C191 C192 3.8(12) . . . . ? C18 N19 C191 C196 -174.0(7) . . . . ? C196 C191 C192 C193 -0.1(13) . . . . ? N19 C191 C192 C193 -177.8(7) . . . . ? C191 C192 C193 O193 -179.0(8) . . . . ? C191 C192 C193 C194 0.4(14) . . . . ? C194 C193 O193 C101 -179.8(13) . . . . ? C192 C193 O193 C101 -0.3(18) . . . . ? C102 C101 O193 C193 -179.7(13) . . . . ? O193 C193 C194 C195 178.4(9) . . . . ? C192 C193 C194 C195 -1.1(14) . . . . ? C193 C194 C195 O195 -179.9(9) . . . . ? C193 C194 C195 C196 1.5(14) . . . . ? C194 C195 O195 C410 -164.6(9) . . . . ? C196 C195 O195 C410 13.9(14) . . . . ? C192 C191 C196 C195 0.5(12) . . . . ? N19 C191 C196 C195 178.3(7) . . . . ? C194 C195 C196 C191 -1.2(12) . . . . ? O195 C195 C196 C191 -179.7(9) . . . . ? O293 C201 C202 C203 -174.2(11) . . . . ? C201 C202 C203 C204 60.9(18) . . . . ? C202 C203 C204 C205 73.8(17) . . . . ? C203 C204 C205 C206 -165.8(19) . . . . ? C204 C205 C206 C207 -175.8(13) . . . . ? C205 C206 C207 C208 -177.0(17) . . . . ? C206 C207 C208 C209 179.6(14) . . . . ? C207 C208 C209 C210 -41.2(18) . . . . ? C208 C209 C210 O395 -67.4(14) . . . . ? C208 C209 C210 C395 -58(2) . . . . ? C28 N29 C291 C292 -2.9(15) . . . . ? C28 N29 C291 C296 177.6(9) . . . . ? C296 C291 C292 C293 -2.9(12) . . . . ? N29 C291 C292 C293 177.5(8) . . . . ? C291 C292 C293 O293 -177.8(7) . . . . ? C291 C292 C293 C294 2.7(12) . . . . ? C292 C293 O293 C201 169.4(8) . . . . ? C294 C293 O293 C201 -11.2(11) . . . . ? C202 C201 O293 C293 -70.1(13) . . . . ? O293 C293 C294 C295 179.1(7) . . . . ? C292 C293 C294 C295 -1.5(12) . . . . ? C293 C294 C295 O295 178.3(7) . . . . ? C293 C294 C295 C296 0.5(11) . . . . ? C296 C295 O295 C110 -8.1(13) . . . . ? C294 C295 O295 C110 174.2(9) . . . . ? C109 C110 O295 C295 144(3) . . . . ? O295 C295 C296 C291 -178.3(7) . . . . ? C294 C295 C296 C291 -0.7(12) . . . . ? C292 C291 C296 C295 2.0(13) . . . . ? N29 C291 C296 C295 -178.4(8) . . . . ? O393 C301 C302 C303 -56.5(15) . . . . ? C301 C302 C303 C304 -57.7(18) . . . . ? C302 C303 C304 C305 -177.9(11) . . . . ? C303 C304 C305 C306 -163.5(13) . . . . ? C304 C305 C306 C307 -103(3) . . . . ? C305 C306 C307 C308 172(2) . . . . ? C306 C307 C308 C309 -148(2) . . . . ? C307 C308 C309 C310 172.4(10) . . . . ? C308 C309 C310 O495 174.7(8) . . . . ? C38 N39 C391 C392 -25.9(11) . . . . ? C38 N39 C391 C396 155.7(7) . . . . ? C396 C391 C392 C393 1.4(11) . . . . ? N39 C391 C392 C393 -176.8(6) . . . . ? C391 C392 C393 O393 179.4(7) . . . . ? C391 C392 C393 C394 0.0(10) . . . . ? C392 C393 O393 C301 0.5(12) . . . . ? C394 C393 O393 C301 179.8(8) . . . . ? C302 C301 O393 C393 176.9(7) . . . . ? O393 C393 C394 C395 176.2(9) . . . . ? C392 C393 C394 C395 -4.4(12) . . . . ? C393 C394 C395 O395 -177.9(8) . . . . ? C393 C394 C395 C396 7.6(15) . . . . ? C393 C394 C395 C210 -170.3(8) . . . . ? O395 C210 C395 C394 -168.3(11) . . . . ? C209 C210 C395 C394 177.0(15) . . . . ? C209 C210 C395 O395 -14.6(13) . . . . ? O395 C210 C395 C396 15.3(17) . . . . ? C209 C210 C395 C396 1(3) . . . . ? C394 C395 O395 C210 13.9(14) . . . . ? C396 C395 O395 C210 -171.6(10) . . . . ? C209 C210 O395 C395 169.8(9) . . . . ? C392 C391 C396 C395 1.7(13) . . . . ? N39 C391 C396 C395 -179.9(8) . . . . ? C394 C395 C396 C391 -6.2(15) . . . . ? O395 C395 C396 C391 179.1(8) . . . . ? C210 C395 C396 C391 169.6(13) . . . . ? O493 C401 C402 C403 70.4(9) . . . . ? C401 C402 C403 C404 -169.3(6) . . . . ? C402 C403 C404 C405 -169.2(7) . . . . ? C403 C404 C405 C406 -175.7(7) . . . . ? C404 C405 C406 C407 -176.5(7) . . . . ? C405 C406 C407 C408 -60.8(11) . . . . ? C406 C407 C408 C409 -171.8(9) . . . . ? C407 C408 C409 C410 -177.3(9) . . . . ? C195 O195 C410 C409 -109.0(10) . . . . ? C408 C409 C410 O195 72.0(11) . . . . ? C48 N49 C491 C492 6.6(12) . . . . ? C48 N49 C491 C496 -171.2(7) . . . . ? N49 C491 C492 C493 -178.7(7) . . . . ? C496 C491 C492 C493 -1.0(11) . . . . ? C491 C492 C493 O493 179.0(7) . . . . ? C491 C492 C493 C494 -0.1(11) . . . . ? C494 C493 O493 C401 1.2(11) . . . . ? C492 C493 O493 C401 -177.9(7) . . . . ? C402 C401 O493 C493 167.5(6) . . . . ? O493 C493 C494 C495 -179.3(7) . . . . ? C492 C493 C494 C495 -0.2(11) . . . . ? C493 C494 C495 C496 1.8(11) . . . . ? C493 C494 C495 O495 178.6(7) . . . . ? C496 C495 O495 C310 -10.4(12) . . . . ? C494 C495 O495 C310 172.8(7) . . . . ? C309 C310 O495 C495 85.9(9) . . . . ? O495 C495 C496 C491 -179.4(7) . . . . ? C494 C495 C496 C491 -2.9(11) . . . . ? C492 C491 C496 C495 2.5(11) . . . . ? N49 C491 C496 C495 -179.6(7) . . . . ? C83 C5 C51 C56 -63.5(8) . . . . ? C83 C5 C51 C52 114.6(7) . . . . ? C56 C51 C52 O52 -179.8(6) . . . . ? C5 C51 C52 O52 2.1(9) . . . . ? C56 C51 C52 C53 2.7(9) . . . . ? C5 C51 C52 C53 -175.4(6) . . . . ? O52 C52 C53 C54 178.6(6) . . . . ? C51 C52 C53 C54 -3.9(9) . . . . ? O52 C52 C53 C6 -6.4(9) . . . . ? C51 C52 C53 C6 171.2(6) . . . . ? C61 C6 C53 C54 60.8(8) . . . . ? C61 C6 C53 C52 -114.3(6) . . . . ? C52 C53 C54 C55 2.6(10) . . . . ? C6 C53 C54 C55 -172.7(6) . . . . ? C53 C54 C55 C56 -0.1(10) . . . . ? C53 C54 C55 N58 179.0(6) . . . . ? C54 C55 C56 C51 -1.2(10) . . . . ? N58 C55 C56 C51 179.8(6) . . . . ? C52 C51 C56 C55 -0.1(10) . . . . ? C5 C51 C56 C55 178.0(6) . . . . ? C51 C52 O52 C57 93.4(7) . . . . ? C53 C52 O52 C57 -89.0(7) . . . . ? C56 C55 N58 C58 -1.7(12) . . . . ? C54 C55 N58 C58 179.4(7) . . . . ? C55 N58 C58 O58 2.5(13) . . . . ? C55 N58 C58 N59 -177.2(7) . . . . ? O58 C58 N59 C591 11.1(14) . . . . ? N58 C58 N59 C591 -169.2(8) . . . . ? C53 C6 C61 C62 71.0(7) . . . . ? C53 C6 C61 C66 -105.0(6) . . . . ? C66 C61 C62 O62 179.0(5) . . . . ? C6 C61 C62 O62 3.0(8) . . . . ? C66 C61 C62 C63 3.7(9) . . . . ? C6 C61 C62 C63 -172.3(5) . . . . ? O62 C62 C63 C64 -178.5(5) . . . . ? C61 C62 C63 C64 -3.2(9) . . . . ? O62 C62 C63 C7 -0.2(9) . . . . ? C61 C62 C63 C7 175.1(6) . . . . ? C71 C7 C63 C62 -72.1(7) . . . . ? C71 C7 C63 C64 106.1(7) . . . . ? C62 C63 C64 C65 1.2(9) . . . . ? C7 C63 C64 C65 -177.0(6) . . . . ? C63 C64 C65 C66 0.1(10) . . . . ? C63 C64 C65 N68 -177.7(6) . . . . ? C62 C61 C66 C65 -2.3(9) . . . . ? C6 C61 C66 C65 173.8(6) . . . . ? C64 C65 C66 C61 0.4(10) . . . . ? N68 C65 C66 C61 178.2(6) . . . . ? C61 C62 O62 C67 88.9(7) . . . . ? C63 C62 O62 C67 -95.6(7) . . . . ? C64 C65 N68 C68 -136.8(7) . . . . ? C66 C65 N68 C68 45.4(10) . . . . ? C65 N68 C68 O68 -6.1(11) . . . . ? C65 N68 C68 N69 174.8(6) . . . . ? O68 C68 N69 C691 -1.9(11) . . . . ? N68 C68 N69 C691 177.1(6) . . . . ? C63 C7 C71 C72 114.1(7) . . . . ? C63 C7 C71 C76 -63.8(7) . . . . ? C76 C71 C72 C73 5.3(9) . . . . ? C7 C71 C72 C73 -172.7(6) . . . . ? C76 C71 C72 O72 -176.6(5) . . . . ? C7 C71 C72 O72 5.5(9) . . . . ? C71 C72 C73 C74 -6.7(10) . . . . ? O72 C72 C73 C74 175.2(6) . . . . ? C71 C72 C73 C8 170.9(6) . . . . ? O72 C72 C73 C8 -7.3(10) . . . . ? C81 C8 C73 C72 -115.0(7) . . . . ? C81 C8 C73 C74 62.5(7) . . . . ? C72 C73 C74 C75 2.5(10) . . . . ? C8 C73 C74 C75 -175.2(6) . . . . ? C73 C74 C75 C76 3.0(10) . . . . ? C73 C74 C75 N78 -178.5(6) . . . . ? C74 C75 C76 C71 -4.4(10) . . . . ? N78 C75 C76 C71 177.1(6) . . . . ? C72 C71 C76 C75 0.5(9) . . . . ? C7 C71 C76 C75 178.5(6) . . . . ? C73 C72 O72 C77 -81.1(8) . . . . ? C71 C72 O72 C77 100.7(7) . . . . ? C76 C75 N78 C78 -21.2(11) . . . . ? C74 C75 N78 C78 160.3(7) . . . . ? C75 N78 C78 O78 15.3(12) . . . . ? C75 N78 C78 N79 -164.1(7) . . . . ? O78 C78 N79 C791 -2.6(13) . . . . ? N78 C78 N79 C791 176.7(7) . . . . ? C73 C8 C81 C82 71.4(7) . . . . ? C73 C8 C81 C86 -106.1(6) . . . . ? C86 C81 C82 C83 1.8(8) . . . . ? C8 C81 C82 C83 -175.7(5) . . . . ? C86 C81 C82 O82 177.3(5) . . . . ? C8 C81 C82 O82 -0.3(8) . . . . ? O82 C82 C83 C84 -177.3(5) . . . . ? C81 C82 C83 C84 -2.0(9) . . . . ? O82 C82 C83 C5 -1.6(8) . . . . ? C81 C82 C83 C5 173.8(5) . . . . ? C51 C5 C83 C82 -67.2(8) . . . . ? C51 C5 C83 C84 108.6(6) . . . . ? C82 C83 C84 C85 0.5(9) . . . . ? C5 C83 C84 C85 -175.2(5) . . . . ? C83 C84 C85 C86 0.9(9) . . . . ? C83 C84 C85 N88 -177.6(6) . . . . ? C84 C85 C86 C81 -1.0(9) . . . . ? N88 C85 C86 C81 177.5(6) . . . . ? C82 C81 C86 C85 -0.3(8) . . . . ? C8 C81 C86 C85 177.2(6) . . . . ? C83 C82 O82 C87 -90.9(7) . . . . ? C81 C82 O82 C87 93.6(7) . . . . ? C86 C85 N88 C88 38.9(10) . . . . ? C84 C85 N88 C88 -142.6(7) . . . . ? C85 N88 C88 O88 -3.7(11) . . . . ? C85 N88 C88 N89 175.8(6) . . . . ? O88 C88 N89 C891 0.8(11) . . . . ? N88 C88 N89 C891 -178.7(6) . . . . ? O593 C501 C502 C503 -41(3) . . . . ? C501 C502 C503 C504 -67(3) . . . . ? C502 C503 C504 C505 -172.4(12) . . . . ? C503 C504 C505 C506 -69.6(18) . . . . ? C504 C505 C506 C507 -174.4(12) . . . . ? C505 C506 C507 C508 -178.2(12) . . . . ? C506 C507 C508 C509 -176.9(11) . . . . ? C507 C508 C509 C510 65.8(15) . . . . ? C508 C509 C510 O695 67.8(12) . . . . ? C58 N59 C591 C592 -159.0(9) . . . . ? C58 N59 C591 C596 25.0(14) . . . . ? N59 C591 C592 C593 -174.0(8) . . . . ? C596 C591 C592 C593 2.0(14) . . . . ? C591 C592 C593 C594 -2.5(14) . . . . ? C591 C592 C593 O593 -176.1(8) . . . . ? C594 C593 O593 C501 31.9(14) . . . . ? C592 C593 O593 C501 -154.8(9) . . . . ? C502 C501 O593 C593 175.0(16) . . . . ? O593 C593 C594 C595 174.8(9) . . . . ? C592 C593 C594 C595 1.8(15) . . . . ? C593 C594 C595 O595 178.5(9) . . . . ? C593 C594 C595 C596 -0.5(16) . . . . ? C594 C595 O595 C810 174.9(10) . . . . ? C596 C595 O595 C810 -6.1(15) . . . . ? O595 C595 C596 C591 -178.9(9) . . . . ? C594 C595 C596 C591 0.0(15) . . . . ? C592 C591 C596 C595 -0.7(14) . . . . ? N59 C591 C596 C595 175.1(9) . . . . ? O693 C601 C602 C603 53.7(17) . . . . ? C601 C602 C603 C604 64.2(19) . . . . ? C602 C603 C604 C605 -124(2) . . . . ? C603 C604 C605 C606 171(2) . . . . ? C604 C605 C606 C607 -56(3) . . . . ? C605 C606 C607 C608 -172.8(18) . . . . ? C606 C607 C608 C609 176.6(16) . . . . ? C607 C608 C609 C610 -178.2(13) . . . . ? C608 C609 C610 O795 172.6(11) . . . . ? C68 N69 C691 C696 -12.2(10) . . . . ? C68 N69 C691 C692 171.3(6) . . . . ? C696 C691 C692 C693 0.6(9) . . . . ? N69 C691 C692 C693 177.2(6) . . . . ? C691 C692 C693 C694 -2.0(10) . . . . ? C691 C692 C693 O693 -178.0(6) . . . . ? C694 C693 O693 C601 174.0(7) . . . . ? C692 C693 O693 C601 -9.7(10) . . . . ? C602 C601 O693 C693 178.4(8) . . . . ? O693 C693 C694 C695 180.0(6) . . . . ? C692 C693 C694 C695 3.7(11) . . . . ? C693 C694 C695 O695 178.5(7) . . . . ? C693 C694 C695 C696 -3.8(10) . . . . ? C694 C695 O695 C510 -6.0(10) . . . . ? C696 C695 O695 C510 176.1(6) . . . . ? C509 C510 O695 C695 -172.6(8) . . . . ? C692 C691 C696 C695 -0.8(10) . . . . ? N69 C691 C696 C695 -177.0(6) . . . . ? O695 C695 C696 C691 -179.6(6) . . . . ? C694 C695 C696 C691 2.4(10) . . . . ? O793 C701 C702 C703 -54(3) . . . . ? C701 C702 C703 C704 -151(3) . . . . ? C702 C703 C704 C705 -95(4) . . . . ? C703 C704 C705 C706 -90.3(17) . . . . ? C704 C705 C706 C707 -171.1(18) . . . . ? C705 C706 C707 C708 172.0(15) . . . . ? C706 C707 C708 C709 89(3) . . . . ? C707 C708 C709 C710 155(2) . . . . ? C708 C709 C710 O895 176(2) . . . . ? C78 N79 C791 C796 17.0(13) . . . . ? C78 N79 C791 C792 -163.9(8) . . . . ? C796 C791 C792 C793 -0.3(14) . . . . ? N79 C791 C792 C793 -179.4(9) . . . . ? C791 C792 C793 O793 -179.4(11) . . . . ? C791 C792 C793 C794 2.1(17) . . . . ? C792 C793 O793 C701 -171.3(13) . . . . ? C794 C793 O793 C701 7(2) . . . . ? C702 C701 O793 C793 169.8(15) . . . . ? O793 C793 C794 C795 -179.9(12) . . . . ? C792 C793 C794 C795 -1.6(16) . . . . ? C793 C794 C795 C796 -0.7(15) . . . . ? C793 C794 C795 O795 -178.8(9) . . . . ? C796 C795 O795 C610 139.3(10) . . . . ? C794 C795 O795 C610 -42.5(14) . . . . ? C609 C610 O795 C795 -154.6(9) . . . . ? C792 C791 C796 C795 -1.9(13) . . . . ? N79 C791 C796 C795 177.1(8) . . . . ? C794 C795 C796 C791 2.4(15) . . . . ? O795 C795 C796 C791 -179.4(8) . . . . ? O893 C801 C802 C803 75.7(10) . . . . ? C801 C802 C803 C804 -45.1(16) . . . . ? C802 C803 C804 C805 162.7(11) . . . . ? C803 C804 C805 C806 166.2(12) . . . . ? C804 C805 C806 C807 66.0(13) . . . . ? C805 C806 C807 C808 62.8(15) . . . . ? C806 C807 C808 C809 173.9(12) . . . . ? C807 C808 C809 C810 -172.7(9) . . . . ? C595 O595 C810 C809 -179.4(10) . . . . ? C808 C809 C810 O595 64.7(13) . . . . ? C88 N89 C891 C896 4.7(11) . . . . ? C88 N89 C891 C892 -176.8(6) . . . . ? C896 C891 C892 C893 0.0(10) . . . . ? N89 C891 C892 C893 -178.5(6) . . . . ? C891 C892 C893 O893 177.7(6) . . . . ? C891 C892 C893 C894 -0.9(10) . . . . ? C894 C893 O893 C801 161.6(7) . . . . ? C892 C893 O893 C801 -17.1(9) . . . . ? C802 C801 O893 C893 -148.9(6) . . . . ? O893 C893 C894 C895 -177.0(9) . . . . ? C892 C893 C894 C895 1.7(13) . . . . ? C893 C894 C895 O895 177.6(12) . . . . ? C893 C894 C895 C896 -1.6(17) . . . . ? C894 C895 O895 C710 -14(2) . . . . ? C896 C895 O895 C710 165.0(12) . . . . ? C709 C710 O895 C895 -153.3(13) . . . . ? N89 C891 C896 C895 178.5(9) . . . . ? C892 C891 C896 C895 0.0(13) . . . . ? C894 C895 C896 C891 0.8(17) . . . . ? O895 C895 C896 C891 -178.6(11) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N18 H18 O1W 0.88 2.17 2.942(9) 145.7 . N19 H19 O1W 0.88 2.04 2.874(10) 158.4 . N28 H28 O3M 0.88 2.40 3.241(9) 159.4 . N29 H29 O6M 0.88 2.01 2.877(11) 169.8 . N38 H38 O3W 0.88 1.98 2.851(11) 168.8 . N39 H39 O15M 0.88 3.09 3.84(7) 144.9 . N48 H48 O4M 0.88 2.19 3.008(9) 153.5 . N49 H49 O4M 0.88 2.12 2.920(9) 150.7 . N58 H58 O1M 0.88 2.25 2.931(8) 134.5 . N59 H59 O11M 0.88 2.08 2.929(10) 160.8 . N68 H68 O16M 0.88 2.44 3.23(2) 148.3 . N69 H69 O16M 0.88 2.00 2.86(2) 168.0 . N78 H78 O2M 0.88 2.36 3.188(8) 156.5 . N79 H79 O8M 0.88 2.02 2.902(8) 177.7 . N88 H88 O12M 0.88 2.07 2.875(12) 151.6 . N89 H89 O12M 0.88 2.18 2.983(13) 152.0 . _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 1.379 _refine_diff_density_min -0.590 _refine_diff_density_rms 0.118