#------------------------------------------------------------------------------ #$Date: 2019-12-25 03:46:28 +0200 (Wed, 25 Dec 2019) $ #$Revision: 245568 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125693.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125693 loop_ _publ_author_name 'Ye, Zecong' 'Wang, Jian' 'Kothapalli, Sudarshana Santhosh Kumar' 'Yang, Zhiyao' 'Chen, Lixi' 'Xu, Weitao' 'Cai, Yimin' 'Zhang, Tinghui' 'Xiao, Xin' 'Deng, Pengchi' 'Feng, Wen' 'Yuan, Lihua' _publ_section_title ; Controlling the selective synthesis of [2]- and [3]rotaxanes by intermolecular steric hindrance between the macrocyclic hosts ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08253K _journal_year 2020 _chemical_formula_sum 'C89 H125 Cl3 N8 O12' _chemical_formula_weight 1605.31 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-01-30 deposited with the CCDC. 2019-12-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.299(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.3019(4) _cell_length_b 56.2981(12) _cell_length_c 19.6862(4) _cell_measurement_reflns_used 10714 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.7420 _cell_measurement_theta_min 3.7760 _cell_volume 17878.1(7) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type bruker-CCD _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_unetI/netI 0.0619 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 66 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 52964 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 66.007 _diffrn_reflns_theta_max 66.007 _diffrn_reflns_theta_min 3.295 _exptl_absorpt_coefficient_mu 1.425 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.193 _exptl_crystal_description block _exptl_crystal_F_000 6896 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.180 _refine_diff_density_max 1.085 _refine_diff_density_min -0.723 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2144 _refine_ls_number_reflns 30828 _refine_ls_number_restraints 239 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.1437 _refine_ls_R_factor_gt 0.0994 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+28.5431P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2401 _refine_ls_wR_factor_ref 0.2818 _reflns_Friedel_coverage 0.000 _reflns_number_gt 19084 _reflns_number_total 30828 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc08253k2.cif _cod_data_source_block oo _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7125693 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.754 _shelx_estimated_absorpt_t_max 0.784 _shelx_res_file ; oo.res created by SHELXL-2014/7 TITL ddd-ol_a.res in P2(1)/n REM Old TITL DDD-Ol in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.260, Rweak 0.008, Alpha 0.064, Orientation as input REM Formula found by SHELXT: C176 N7 O37 CELL 1.54184 16.301867 56.298125 19.686179 90 98.2987 90 ZERR 8 0.000391 0.00123 0.000379 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Cl UNIT 712 1000 64 96 24 DFIX 1.73 0.01 C177 Cl1 C177 Cl2 C177 Cl3 C17A Cl1A C17A Cl2A C17A Cl3A DFIX 1.73 0.01 C178 Cl4 C178 Cl5 C178 Cl6 C17B Cl4A C17B Cl5A C17B Cl6A DFIX 1.73 0.01 C17C Cl4B C17C Cl5B C17C Cl6B DFIX 1.5 0.01 C75 C74 C75A C74 C112 C113 C112 C11A C116 C117 C116 C11B DFIX 1.5 0.01 C27 C30 C30 C31 C27 C30A C30A C31A DFIX 1.25 O5 C32 DFIX 1.24 C32 O5A DFIX 1.55 C112 C113 DFIX 1.55 C112 C11A SADI Cl1 Cl2 Cl1 Cl3 Cl2 Cl3 Cl1A Cl2A Cl2A Cl3A Cl1A Cl3A SADI Cl4 Cl5 Cl4 Cl6 Cl5 Cl6 Cl4A Cl5A Cl5A Cl6A Cl4A Cl6A SADI Cl4B Cl5B Cl5B Cl6B Cl4B Cl6B ISOR 0.01 0.02 Cl1 Cl2 Cl1 Cl3 Cl2 Cl3 Cl1A Cl2A Cl2A Cl3A Cl1A Cl3A ISOR 0.01 0.02 C178 C17B C17C Cl4 Cl5 Cl6 Cl4A Cl4B Cl5A Cl5B Cl6A Cl6B EADP C177 C17A EADP Cl1 Cl1A EADP Cl2 Cl2A EADP Cl3 Cl3A EADP C155 C15B EADP O5 O5A EADP C178 C17B C17C EADP Cl4 Cl4A Cl4A EADP Cl5 Cl5A Cl5B EADP Cl6 Cl6A Cl6B delu c112 c113 c11a c116 c117 c11b c154 c155 c15b c74 c75 c75a simu c112 c113 c11a c116 c117 c11b c154 c155 c15b c74 c75 c75a EADP C30 C30A EADP C31 C31A SUMP 1 0.001 1 3 1 4 1 5 temp -123 size 0.21 0.20 0.18 htab conf L.S. 20 PLAN 60 BOND $H list 4 fmap 2 acta OMIT -3 132.02 omit 1 7 4 omit -1 3 1 omit 3 5 2 omit 2 1 3 omit 0 2 2 OMIT -2 4 1 OMIT 0 1 4 OMIT -5 1 3 OMIT 4 20 4 OMIT -7 3 4 REM REM REM WGHT 0.102400 28.543100 FVAR 1.20606 0.67935 0.53113 0.24920 0.21867 0.52126 0.39636 FVAR 0.51257 0.55869 0.59618 O1 4 0.616741 0.525864 1.008520 11.00000 0.06857 0.04716 = 0.03954 -0.00278 0.02003 -0.00207 O2 4 0.687314 0.463112 0.921181 11.00000 0.12301 0.04935 = 0.07751 0.00598 0.06330 0.00896 O3 4 0.564450 0.480070 1.124423 11.00000 0.07147 0.04691 = 0.03759 -0.00251 0.01957 -0.00138 O4 4 0.548790 0.393237 1.132292 11.00000 0.07904 0.04789 = 0.05175 0.00530 0.02982 -0.00900 PART 1 O5 4 0.673764 0.401671 0.926284 71.00000 0.14258 0.04789 = 0.04657 0.00359 0.02650 0.01118 PART 2 O5A 4 0.593315 0.399876 0.900327 -71.00000 0.14258 0.04789 = 0.04657 0.00359 0.02650 0.01118 PART 0 O6 4 0.592812 0.342762 1.028621 11.00000 0.05988 0.04860 = 0.04215 0.00651 0.01799 -0.00080 O7 4 0.848058 0.349890 0.500006 11.00000 0.07031 0.03805 = 0.04364 -0.00149 0.02574 0.00404 O8 4 0.842904 0.411219 0.615489 11.00000 0.22544 0.05090 = 0.05369 -0.01293 0.06210 -0.04579 O9 4 0.911645 0.394145 0.392779 11.00000 0.05830 0.03880 = 0.03892 0.00023 0.01780 0.00586 O10 4 0.929919 0.480332 0.376225 11.00000 0.06753 0.03866 = 0.03891 0.00991 0.02324 0.00998 O11 4 0.760826 0.476112 0.553749 11.00000 0.07881 0.04525 = 0.11409 -0.01563 0.06236 -0.01118 O12 4 0.886757 0.532305 0.485026 11.00000 0.06667 0.03678 = 0.04312 0.00177 0.02501 0.00137 O13 4 0.533811 0.264481 0.643909 11.00000 0.06666 0.05083 = 0.04104 0.01630 0.02129 0.01053 O14 4 0.630707 0.274750 0.424712 11.00000 0.44641 0.04215 = 0.10880 0.01402 0.17616 0.02336 O15 4 0.578416 0.214563 0.530036 11.00000 0.06766 0.04242 = 0.04411 0.01083 0.02398 0.00333 O16 4 0.743530 0.287199 0.083106 11.00000 0.08441 0.04751 = 0.08777 0.01392 0.05093 0.01403 O17 4 0.850100 0.227559 0.008194 11.00000 0.07019 0.04247 = 0.04692 -0.00618 0.02700 -0.00434 O18 4 0.897585 0.275845 -0.101479 11.00000 0.08533 0.04293 = 0.04597 -0.00717 0.02858 -0.00375 O19 4 0.900934 0.362773 -0.099373 11.00000 0.07780 0.04706 = 0.04774 0.00227 0.02373 -0.01143 O20 4 0.853837 0.352177 0.130138 11.00000 0.15077 0.04834 = 0.04602 0.00493 0.02044 0.01913 O21 4 0.859378 0.410041 0.006582 11.00000 0.07729 0.04257 = 0.04481 0.00435 0.02475 -0.00297 O22 4 0.603312 0.398441 0.534431 11.00000 0.05837 0.04767 = 0.04451 -0.00009 0.01672 0.00864 O23 4 0.639170 0.337358 0.421564 11.00000 0.16568 0.04505 = 0.05932 -0.00482 0.05776 -0.01189 O24 4 0.537600 0.351155 0.636308 11.00000 0.06766 0.05221 = 0.04415 -0.00002 0.02367 0.00613 N1 3 0.753179 0.541553 0.729055 11.00000 0.04613 0.04198 = 0.04227 0.00163 0.01402 0.00219 N2 3 0.740732 0.522610 0.758548 11.00000 0.05471 0.03755 = 0.04212 0.00493 0.01677 0.00589 N3 3 0.619466 0.477824 1.004887 11.00000 0.05443 0.04088 = 0.03668 0.00150 0.01407 0.00262 AFIX 43 H3 2 0.603266 0.490959 1.023223 11.00000 -1.20000 AFIX 0 N4 3 0.603883 0.390469 1.013037 11.00000 0.05199 0.03867 = 0.03748 0.00434 0.01370 -0.00058 AFIX 43 H4 2 0.599559 0.378318 1.040417 11.00000 -1.20000 AFIX 0 N5 3 0.713107 0.332628 0.778898 11.00000 0.04881 0.04150 = 0.03724 0.00230 0.00957 -0.00231 N6 3 0.723522 0.351823 0.748565 11.00000 0.05171 0.04133 = 0.04139 0.00041 0.01476 -0.00392 N7 3 0.854177 0.397631 0.509932 11.00000 0.04343 0.03211 = 0.03690 0.00034 0.01056 -0.00006 AFIX 43 H7 2 0.853109 0.384646 0.484934 11.00000 -1.20000 AFIX 0 N8 3 0.865736 0.484762 0.494264 11.00000 0.04620 0.03435 = 0.03872 0.00074 0.01541 0.00342 AFIX 43 H8 2 0.896815 0.496279 0.481704 11.00000 -1.20000 AFIX 0 N9 3 0.734955 0.419349 0.255061 11.00000 0.04749 0.04271 = 0.04124 0.00283 0.01118 -0.00009 N10 3 0.727661 0.400013 0.285771 11.00000 0.04993 0.04077 = 0.03811 0.00034 0.01391 -0.00187 N11 3 0.597234 0.350457 0.519309 11.00000 0.04572 0.03944 = 0.03967 0.00066 0.01322 0.00171 AFIX 43 H11 2 0.588548 0.363256 0.542924 11.00000 -1.20000 AFIX 0 N12 3 0.592901 0.262745 0.522993 11.00000 0.05012 0.04241 = 0.03611 0.00861 0.01596 0.00445 AFIX 43 H12 2 0.583984 0.250170 0.547453 11.00000 -1.20000 AFIX 0 N13 3 0.706430 0.207692 0.282594 11.00000 0.05263 0.03881 = 0.04649 0.00421 0.01543 -0.00016 N14 3 0.709097 0.226474 0.250266 11.00000 0.05523 0.04227 = 0.04563 0.00454 0.01791 0.00190 N15 3 0.836682 0.275418 0.015115 11.00000 0.05512 0.03668 = 0.04299 -0.00328 0.01906 -0.00227 AFIX 43 H15 2 0.862547 0.263035 0.001032 11.00000 -1.20000 AFIX 0 N16 3 0.845008 0.362877 0.019058 11.00000 0.04907 0.03655 = 0.03844 0.00129 0.00927 -0.00076 AFIX 43 H16 2 0.838969 0.375114 -0.009033 11.00000 -1.20000 AFIX 0 C1 1 0.710205 0.525376 0.822916 11.00000 0.04775 0.04161 = 0.03377 0.00353 0.01030 0.00734 C2 1 0.692282 0.547036 0.851563 11.00000 0.04792 0.03983 = 0.04410 0.00875 0.01152 -0.00028 AFIX 43 H2 2 0.701326 0.561478 0.828813 11.00000 -1.20000 AFIX 0 C3 1 0.661272 0.547411 0.913255 11.00000 0.05147 0.03953 = 0.04028 -0.00352 0.00998 0.00386 AFIX 43 H3A 2 0.648552 0.562204 0.932481 11.00000 -1.20000 AFIX 0 C4 1 0.648358 0.526421 0.947727 11.00000 0.04387 0.04379 = 0.03239 -0.00140 0.00850 -0.00169 C5 1 0.666557 0.504541 0.919798 11.00000 0.04984 0.04133 = 0.03734 0.00138 0.00930 0.00018 C6 1 0.698113 0.504716 0.856761 11.00000 0.05482 0.03914 = 0.03933 -0.00024 0.01317 0.00434 AFIX 43 H6 2 0.711392 0.490037 0.837178 11.00000 -1.20000 AFIX 0 C7 1 0.658484 0.480162 0.948487 11.00000 0.05783 0.04706 = 0.03940 0.00288 0.01586 -0.00059 C8 1 0.599584 0.547826 1.041507 11.00000 0.05862 0.05135 = 0.04224 -0.00618 0.01863 0.00069 AFIX 23 H8A 2 0.560541 0.544578 1.074513 11.00000 -1.20000 H8B 2 0.571865 0.558870 1.006325 11.00000 -1.20000 AFIX 0 C9 1 0.675210 0.559741 1.078841 11.00000 0.06177 0.05606 = 0.03857 -0.00020 0.01148 0.00232 AFIX 13 H9 2 0.712619 0.563596 1.044336 11.00000 -1.20000 AFIX 0 C10 1 0.649532 0.583197 1.108882 11.00000 0.08607 0.06707 = 0.06737 -0.01718 0.01754 -0.00649 AFIX 23 H10H 2 0.602167 0.580063 1.133918 11.00000 -1.20000 H10I 2 0.696129 0.588913 1.142805 11.00000 -1.20000 AFIX 0 C11 1 0.625304 0.602753 1.057708 11.00000 0.11111 0.06616 = 0.11072 -0.01511 -0.00764 0.01419 AFIX 137 H0AA 2 0.573434 0.598505 1.028617 11.00000 -1.50000 H 2 0.669147 0.604917 1.029047 11.00000 -1.50000 HA 2 0.617567 0.617564 1.082161 11.00000 -1.50000 AFIX 0 PART 2 C11A 1 0.995549 0.261836 -0.301298 -91.00000 0.20594 0.26739 = 0.10597 -0.02656 0.04689 0.04498 AFIX 137 H11Y 2 1.036252 0.262024 -0.259481 -91.00000 -1.50000 HB 2 1.019529 0.269334 -0.338834 -91.00000 -1.50000 HC 2 0.980489 0.245379 -0.313630 -91.00000 -1.50000 AFIX 0 C11B 1 0.999194 0.344037 -0.289701 -91.00000 0.08485 0.14853 = 0.04654 0.00347 0.01545 0.01888 AFIX 137 H11Z 2 1.041942 0.332314 -0.273313 -91.00000 -1.50000 HD 2 0.998498 0.346655 -0.338996 -91.00000 -1.50000 HE 2 0.944934 0.338142 -0.281450 -91.00000 -1.50000 AFIX 0 PART 0 C12 1 0.723097 0.543638 1.133003 11.00000 0.10331 0.07688 = 0.05531 0.00730 -0.00354 0.00151 AFIX 23 H12E 2 0.691675 0.542390 1.172297 11.00000 -1.20000 H12F 2 0.725988 0.527540 1.113249 11.00000 -1.20000 AFIX 0 C13 1 0.808760 0.551658 1.159072 11.00000 0.11367 0.15106 = 0.07896 0.01180 -0.02205 0.03702 AFIX 137 H13I 2 0.839116 0.554380 1.120288 11.00000 -1.50000 H13J 2 0.837150 0.539423 1.189164 11.00000 -1.50000 H13K 2 0.806477 0.566456 1.184947 11.00000 -1.50000 AFIX 0 C14 1 0.602739 0.456172 1.036502 11.00000 0.04144 0.04047 = 0.03431 0.00419 0.00644 -0.00094 C15 1 0.572324 0.457469 1.099910 11.00000 0.04221 0.04290 = 0.04075 0.00088 0.00439 0.00168 PART 1 C15B 1 0.569717 0.255192 0.860794 61.00000 0.17774 0.08534 = 0.06130 -0.00043 0.03368 -0.00613 AFIX 137 H15L 2 0.622165 0.250188 0.846413 61.00000 -1.50000 H15M 2 0.569304 0.250739 0.908868 61.00000 -1.50000 H15N 2 0.563905 0.272460 0.855969 61.00000 -1.50000 AFIX 0 PART 0 C16 1 0.552947 0.436776 1.132257 11.00000 0.04731 0.05063 = 0.03638 0.00166 0.01125 -0.00343 AFIX 43 H16J 2 0.532237 0.437760 1.174869 11.00000 -1.20000 AFIX 0 C17 1 0.563225 0.414620 1.103567 11.00000 0.04552 0.04333 = 0.03694 0.00379 0.00963 -0.00398 PART 2 C17A 1 0.621601 0.434294 0.797228 -21.00000 0.21323 0.09200 = 0.09731 -0.01200 0.00863 -0.00559 AFIX 13 H17P 2 0.641523 0.432481 0.847432 -21.00000 -1.20000 AFIX 0 C17B 1 0.687752 0.310030 0.287524 41.00000 0.11053 0.07628 = 0.07037 -0.01546 0.01456 0.00696 AFIX 13 H17Q 2 0.672571 0.316686 0.331133 41.00000 -1.20000 AFIX 0 PART 3 C17C 1 0.566828 0.302383 0.295080 51.00000 0.11053 0.07628 = 0.07037 -0.01546 0.01456 0.00696 AFIX 13 H17R 2 0.596618 0.306816 0.341345 51.00000 -1.20000 AFIX 0 PART 0 C18 1 0.593210 0.413234 1.039910 11.00000 0.04003 0.04401 = 0.03499 0.00247 0.00607 0.00065 C19 1 0.612064 0.434033 1.008125 11.00000 0.04831 0.04644 = 0.03461 0.00129 0.01315 -0.00008 AFIX 43 H19 2 0.632150 0.433080 0.965244 11.00000 -1.20000 AFIX 0 C20 1 0.527366 0.483157 1.186242 11.00000 0.05759 0.04812 = 0.04247 -0.00316 0.01600 0.00295 AFIX 23 H20A 2 0.480191 0.472018 1.185073 11.00000 -1.20000 H20B 2 0.505075 0.499499 1.186927 11.00000 -1.20000 AFIX 0 C21 1 0.587008 0.479015 1.251907 11.00000 0.05976 0.04798 = 0.04423 -0.00287 0.00942 -0.00105 AFIX 13 H21 2 0.608029 0.462330 1.251758 11.00000 -1.20000 AFIX 0 C22 1 0.660276 0.495808 1.257123 11.00000 0.07258 0.05089 = 0.06614 0.00548 0.00808 -0.00560 AFIX 23 H22A 2 0.641448 0.511982 1.267184 11.00000 -1.20000 H22B 2 0.680768 0.496359 1.212196 11.00000 -1.20000 AFIX 0 C23 1 0.731232 0.488803 1.311983 11.00000 0.07107 0.06879 = 0.09867 -0.00285 -0.00110 -0.01514 AFIX 137 H23A 2 0.753040 0.473309 1.300608 11.00000 -1.50000 H23B 2 0.711217 0.487832 1.356511 11.00000 -1.50000 H23C 2 0.775298 0.500741 1.314287 11.00000 -1.50000 AFIX 0 C24 1 0.538431 0.481987 1.312958 11.00000 0.08936 0.08611 = 0.04230 -0.00267 0.01686 0.00068 AFIX 23 H24A 2 0.578537 0.483934 1.355407 11.00000 -1.20000 H24B 2 0.505219 0.496743 1.306218 11.00000 -1.20000 AFIX 0 C25 1 0.481078 0.461548 1.322982 11.00000 0.07685 0.14201 = 0.05969 0.02196 0.02461 -0.00519 AFIX 137 H25A 2 0.439980 0.459720 1.281783 11.00000 -1.50000 H25B 2 0.452686 0.464801 1.362604 11.00000 -1.50000 H25C 2 0.513430 0.446888 1.331050 11.00000 -1.50000 AFIX 0 C26 1 0.530281 0.392320 1.200854 11.00000 0.06743 0.05635 = 0.03965 0.01088 0.01317 -0.00709 AFIX 23 H26A 2 0.559516 0.405466 1.227625 11.00000 -1.20000 H26B 2 0.551439 0.377189 1.222246 11.00000 -1.20000 AFIX 0 C27 1 0.437764 0.394206 1.204651 11.00000 0.09309 0.10013 = 0.10138 -0.01200 0.05262 -0.02629 AFIX 3 PART 1 H27 2 0.417544 0.410556 1.191281 11.00000 -1.20000 AFIX 0 PART 0 C28 1 0.389231 0.376268 1.160301 11.00000 0.08998 0.11173 = 0.18465 -0.01771 0.04822 -0.03260 AFIX 23 H28A 2 0.419221 0.372915 1.121070 11.00000 -1.20000 H28B 2 0.388803 0.361384 1.187029 11.00000 -1.20000 AFIX 0 C29 1 0.302865 0.382123 1.132565 11.00000 0.12704 0.11237 = 0.27647 0.02173 -0.04960 -0.02963 AFIX 137 H29A 2 0.302119 0.395260 1.099821 11.00000 -1.50000 H29B 2 0.272971 0.386818 1.170197 11.00000 -1.50000 H29C 2 0.276009 0.368187 1.109214 11.00000 -1.50000 AFIX 0 PART 1 C30 1 0.436959 0.390273 1.282641 101.00000 0.12990 0.13360 = 0.16873 0.02449 0.10671 0.01110 AFIX 23 H30A 2 0.449325 0.373329 1.292970 101.00000 -1.20000 H30B 2 0.482675 0.399706 1.308055 101.00000 -1.20000 AFIX 0 PART 2 C30A 1 0.404294 0.400911 1.269825 -101.00000 0.12990 0.13360 = 0.16873 0.02449 0.10671 0.01110 AFIX 23 H30C 2 0.432889 0.415076 1.291656 -101.00000 -1.20000 H30D 2 0.343912 0.403999 1.260895 -101.00000 -1.20000 AFIX 0 PART 1 C31 1 0.358865 0.396485 1.310120 101.00000 0.23889 0.18248 = 0.15568 0.07909 0.14453 0.08445 AFIX 137 H31A 2 0.310975 0.391463 1.277341 101.00000 -1.50000 H31B 2 0.356542 0.413699 1.317003 101.00000 -1.50000 H31C 2 0.357880 0.388367 1.354030 101.00000 -1.50000 AFIX 0 PART 2 C31A 1 0.423324 0.379288 1.312944 -101.00000 0.23889 0.18248 = 0.15568 0.07909 0.14453 0.08445 AFIX 137 H31D 2 0.460336 0.368872 1.291461 -101.00000 -1.50000 H31E 2 0.371737 0.370820 1.317022 -101.00000 -1.50000 H31F 2 0.450408 0.383957 1.358694 -101.00000 -1.50000 AFIX 0 PART 0 C32 1 0.619818 0.385595 0.950455 11.00000 0.17898 0.04366 = 0.06023 0.01106 0.05914 0.01700 C33 1 0.635249 0.360328 0.930385 11.00000 0.06551 0.04165 = 0.03986 0.00599 0.01604 0.00223 C34 1 0.622843 0.339678 0.967902 11.00000 0.04003 0.04436 = 0.03574 0.00289 0.00722 -0.00336 C35 1 0.641281 0.317580 0.942659 11.00000 0.05094 0.03787 = 0.04367 0.00757 0.01074 -0.00499 AFIX 43 H35 2 0.633177 0.303664 0.968162 11.00000 -1.20000 AFIX 0 C36 1 0.671367 0.315667 0.880648 11.00000 0.05001 0.03185 = 0.04704 -0.00024 0.01137 -0.00136 AFIX 43 H36 2 0.684310 0.300494 0.863933 11.00000 -1.20000 AFIX 0 C37 1 0.682619 0.335921 0.842899 11.00000 0.03901 0.04133 = 0.03799 0.00358 0.00673 -0.00265 C38 1 0.665531 0.357926 0.868486 11.00000 0.07126 0.03673 = 0.04170 0.00656 0.01875 -0.00028 AFIX 43 H38 2 0.674763 0.371763 0.843026 11.00000 -1.20000 AFIX 0 C39 1 0.570338 0.322232 1.066091 11.00000 0.06145 0.05255 = 0.03848 0.00612 0.01513 -0.00820 AFIX 23 H39A 2 0.565438 0.327027 1.113721 11.00000 -1.20000 H39B 2 0.615105 0.310257 1.068199 11.00000 -1.20000 AFIX 0 C40 1 0.489185 0.311010 1.033710 11.00000 0.05832 0.08786 = 0.05137 0.00069 0.01499 -0.01670 AFIX 13 H40 2 0.493995 0.307051 0.984922 11.00000 -1.20000 AFIX 0 C41 1 0.418423 0.328334 1.033834 11.00000 0.06308 0.12906 = 0.08102 0.01619 0.01616 0.00208 AFIX 23 H41A 2 0.409816 0.331094 1.081968 11.00000 -1.20000 H41B 2 0.434754 0.343681 1.015202 11.00000 -1.20000 AFIX 0 C42 1 0.337177 0.320664 0.993298 11.00000 0.06072 0.23021 = 0.09812 0.00695 0.01301 -0.00164 AFIX 137 H42A 2 0.346559 0.315134 0.947847 11.00000 -1.50000 H42B 2 0.298705 0.334135 0.988151 11.00000 -1.50000 H42C 2 0.313447 0.307737 1.017542 11.00000 -1.50000 AFIX 0 C43 1 0.474809 0.287964 1.070973 11.00000 0.09451 0.09289 = 0.08154 -0.00277 0.02317 -0.04036 AFIX 23 H43A 2 0.481096 0.291179 1.120897 11.00000 -1.20000 H43B 2 0.417053 0.282678 1.056280 11.00000 -1.20000 AFIX 0 C44 1 0.532711 0.268102 1.058428 11.00000 0.12632 0.06876 = 0.18198 -0.00495 0.03661 -0.02916 AFIX 137 H44A 2 0.538300 0.267560 1.009551 11.00000 -1.50000 H44B 2 0.510299 0.252964 1.072080 11.00000 -1.50000 H44C 2 0.587198 0.270863 1.085493 11.00000 -1.50000 AFIX 0 C45 1 0.754082 0.349483 0.684880 11.00000 0.04131 0.03762 = 0.03678 0.00099 0.00995 -0.00219 C46 1 0.757869 0.328270 0.649120 11.00000 0.03927 0.03529 = 0.04526 0.00373 0.00911 -0.00335 AFIX 43 H46 2 0.739518 0.313874 0.667116 11.00000 -1.20000 AFIX 0 C47 1 0.788374 0.328321 0.587562 11.00000 0.04739 0.03297 = 0.04355 -0.00557 0.00677 0.00243 AFIX 43 H47 2 0.790187 0.313876 0.562875 11.00000 -1.20000 AFIX 0 C48 1 0.816657 0.349163 0.560755 11.00000 0.04066 0.03339 = 0.03829 0.00027 0.00996 0.00070 C49 1 0.812102 0.370652 0.595391 11.00000 0.04670 0.03652 = 0.03546 0.00081 0.00895 -0.00129 C50 1 0.779354 0.370223 0.657689 11.00000 0.05398 0.03798 = 0.04096 -0.00239 0.01520 -0.00351 AFIX 43 H50 2 0.774598 0.384699 0.681614 11.00000 -1.20000 AFIX 0 C51 1 0.854887 0.327995 0.463073 11.00000 0.07688 0.04355 = 0.03891 -0.00677 0.01945 0.00335 AFIX 23 H51A 2 0.861036 0.331778 0.414956 11.00000 -1.20000 H51B 2 0.802976 0.318819 0.462438 11.00000 -1.20000 AFIX 0 C52 1 0.927092 0.312753 0.493743 11.00000 0.08029 0.04586 = 0.05613 0.00230 0.02874 0.01183 AFIX 13 H52 2 0.923577 0.310746 0.543713 11.00000 -1.20000 AFIX 0 C53 1 0.918893 0.288239 0.460552 11.00000 0.13897 0.05698 = 0.07615 -0.00482 0.04485 0.02341 AFIX 23 H53A 2 0.973005 0.280025 0.470372 11.00000 -1.20000 H53B 2 0.906126 0.290250 0.410174 11.00000 -1.20000 AFIX 0 C54 1 0.852012 0.272299 0.484556 11.00000 0.16575 0.04793 = 0.13994 -0.01332 0.03952 -0.00976 AFIX 137 H54A 2 0.848646 0.257322 0.458934 11.00000 -1.50000 H54B 2 0.798301 0.280409 0.476317 11.00000 -1.50000 H54C 2 0.866477 0.269011 0.533711 11.00000 -1.50000 AFIX 0 C55 1 1.009427 0.324787 0.487523 11.00000 0.08091 0.08518 = 0.08650 0.01113 0.03346 0.01252 AFIX 23 H55A 2 1.019045 0.323912 0.439068 11.00000 -1.20000 H55B 2 1.005235 0.341787 0.499415 11.00000 -1.20000 AFIX 0 C56 1 1.083651 0.314195 0.532470 11.00000 0.07951 0.18104 = 0.14056 0.02902 0.03888 0.02625 AFIX 137 H56A 2 1.090610 0.297614 0.519260 11.00000 -1.50000 H56B 2 1.074842 0.314887 0.580633 11.00000 -1.50000 H56C 2 1.133532 0.323230 0.526603 11.00000 -1.50000 AFIX 0 C57 1 0.837265 0.395033 0.574497 11.00000 0.07107 0.03790 = 0.03753 -0.00227 0.01587 -0.00698 C58 1 0.873402 0.418952 0.478188 11.00000 0.03853 0.03528 = 0.03250 0.00112 0.00722 0.00018 C59 1 0.904119 0.416966 0.415303 11.00000 0.04134 0.03564 = 0.03540 -0.00006 0.00801 0.00495 C60 1 0.923132 0.437319 0.381170 11.00000 0.05089 0.04293 = 0.03294 0.00467 0.01580 0.00898 AFIX 43 H60 2 0.945106 0.435869 0.339217 11.00000 -1.20000 AFIX 0 C61 1 0.910839 0.459625 0.406798 11.00000 0.04445 0.03768 = 0.03169 0.00731 0.00916 0.00738 C62 1 0.877486 0.461786 0.468467 11.00000 0.03624 0.03644 = 0.03504 0.00214 0.00573 0.00408 C63 1 0.860926 0.441387 0.503662 11.00000 0.04073 0.03961 = 0.03029 0.00119 0.01050 0.00231 AFIX 43 H63 2 0.840521 0.442850 0.546297 11.00000 -1.20000 AFIX 0 C64 1 0.929771 0.390543 0.324289 11.00000 0.05456 0.04534 = 0.03944 -0.00496 0.01097 0.00715 AFIX 23 H64A 2 0.902669 0.403223 0.294201 11.00000 -1.20000 H64B 2 0.906005 0.375152 0.306876 11.00000 -1.20000 AFIX 0 C65 1 1.021833 0.390631 0.320141 11.00000 0.05367 0.04406 = 0.04562 -0.00225 0.01498 0.00780 AFIX 13 H65 2 1.045997 0.405585 0.341988 11.00000 -1.20000 AFIX 0 C66 1 1.064355 0.369596 0.359755 11.00000 0.06848 0.04824 = 0.07452 0.00307 0.01397 0.01380 AFIX 23 H66A 2 1.041145 0.367737 0.403230 11.00000 -1.20000 H66B 2 1.051310 0.354966 0.332419 11.00000 -1.20000 AFIX 0 C67 1 1.157829 0.372009 0.376285 11.00000 0.07234 0.08194 = 0.12269 0.01425 0.00198 0.02717 AFIX 137 H67A 2 1.181858 0.372809 0.333493 11.00000 -1.50000 H67B 2 1.180484 0.358234 0.403114 11.00000 -1.50000 H67C 2 1.171507 0.386542 0.402923 11.00000 -1.50000 AFIX 0 C68 1 1.034462 0.390853 0.244260 11.00000 0.07359 0.06205 = 0.05118 -0.00695 0.02358 0.00823 AFIX 23 H68A 2 1.092331 0.386154 0.241186 11.00000 -1.20000 H68B 2 0.997565 0.378776 0.219303 11.00000 -1.20000 AFIX 0 C69 1 1.017543 0.414533 0.208873 11.00000 0.08023 0.07893 = 0.04927 0.00384 0.01920 -0.00616 AFIX 137 H69A 2 1.029036 0.413381 0.161475 11.00000 -1.50000 H69B 2 1.053301 0.426695 0.233393 11.00000 -1.50000 H69C 2 0.959320 0.418880 0.208800 11.00000 -1.50000 AFIX 0 C70 1 0.957034 0.478014 0.310079 11.00000 0.07907 0.04740 = 0.04002 0.01024 0.02410 0.01829 AFIX 23 H70A 2 0.916624 0.468301 0.279539 11.00000 -1.20000 H70B 2 1.011276 0.469799 0.315278 11.00000 -1.20000 AFIX 0 C71 1 0.964982 0.502253 0.278185 11.00000 0.06895 0.04403 = 0.04280 0.01056 0.02007 0.01337 AFIX 13 H71 2 0.911630 0.510906 0.279340 11.00000 -1.20000 AFIX 0 C72 1 1.033968 0.517156 0.317088 11.00000 0.06381 0.06951 = 0.05451 0.00912 0.01453 0.00903 AFIX 23 H72A 2 1.087525 0.509135 0.314711 11.00000 -1.20000 H72B 2 1.026041 0.517757 0.365979 11.00000 -1.20000 AFIX 0 C73 1 1.039248 0.542568 0.290868 11.00000 0.09345 0.06922 = 0.08189 0.00398 0.02208 -0.01313 AFIX 137 H73A 2 1.057681 0.542321 0.245642 11.00000 -1.50000 H73B 2 1.078930 0.551625 0.322997 11.00000 -1.50000 H73C 2 0.984520 0.550061 0.287143 11.00000 -1.50000 AFIX 0 C74 1 0.976343 0.499349 0.203388 11.00000 0.15350 0.05631 = 0.05289 0.01066 0.04447 0.00097 PART 1 AFIX 23 H74A 2 0.982749 0.515422 0.184438 81.00000 -1.20000 H74B 2 1.029365 0.490879 0.202332 81.00000 -1.20000 PART 2 AFIX 23 H74C 2 0.922492 0.493862 0.178631 -81.00000 -1.20000 H74D 2 0.985826 0.515444 0.185815 -81.00000 -1.20000 AFIX 0 PART 1 C75A 1 0.913863 0.487247 0.157496 81.00000 0.22953 0.08420 = 0.05043 -0.00606 0.01997 -0.05925 AFIX 137 H75A 2 0.925132 0.470142 0.159173 81.00000 -1.50000 H75B 2 0.914321 0.493066 0.110636 81.00000 -1.50000 H75C 2 0.859393 0.490254 0.171286 81.00000 -1.50000 AFIX 0 PART 2 C75 1 1.040004 0.483947 0.181669 -81.00000 0.19141 0.06926 = 0.06864 0.01544 0.07435 0.03374 AFIX 137 H75D 2 1.093824 0.491997 0.189927 -81.00000 -1.50000 H75E 2 1.025960 0.480422 0.132618 -81.00000 -1.50000 H75F 2 1.042879 0.469104 0.207910 -81.00000 -1.50000 AFIX 0 PART 0 C76 1 0.810029 0.490519 0.537110 11.00000 0.05160 0.03918 = 0.04844 -0.00070 0.01777 0.00233 C77 1 0.814566 0.515029 0.568064 11.00000 0.04597 0.03409 = 0.03982 0.00288 0.01274 0.00685 C78 1 0.852304 0.535061 0.543512 11.00000 0.04234 0.03940 = 0.03560 0.00431 0.01009 0.00290 C79 1 0.852386 0.556621 0.578560 11.00000 0.04964 0.03089 = 0.04445 0.00183 0.01140 -0.00357 AFIX 43 H79 2 0.876290 0.570304 0.561069 11.00000 -1.20000 AFIX 0 C80 1 0.817813 0.558182 0.638701 11.00000 0.05139 0.03574 = 0.03928 -0.00013 0.01033 0.00105 AFIX 43 H80 2 0.817913 0.572933 0.662148 11.00000 -1.20000 AFIX 0 C81 1 0.783327 0.538438 0.664591 11.00000 0.04194 0.03833 = 0.03602 0.00459 0.00901 0.00799 C82 1 0.780490 0.517155 0.628574 11.00000 0.04488 0.03716 = 0.04319 0.00845 0.01640 0.00546 AFIX 43 H82 2 0.754654 0.503741 0.645705 11.00000 -1.20000 AFIX 0 C83 1 0.920761 0.552814 0.454348 11.00000 0.05484 0.03930 = 0.04644 0.00386 0.02274 -0.00116 AFIX 23 H83A 2 0.959751 0.547308 0.423508 11.00000 -1.20000 H83B 2 0.952626 0.562459 0.491120 11.00000 -1.20000 AFIX 0 C84 1 0.855416 0.568307 0.413934 11.00000 0.05752 0.04453 = 0.04051 -0.00185 0.01005 0.00518 AFIX 13 H84 2 0.817405 0.573996 0.446071 11.00000 -1.20000 AFIX 0 C85 1 0.898078 0.590004 0.388341 11.00000 0.07870 0.04679 = 0.06196 0.00864 0.01362 0.00428 AFIX 23 H85A 2 0.948288 0.584676 0.369764 11.00000 -1.20000 H85B 2 0.860292 0.597306 0.350147 11.00000 -1.20000 AFIX 0 C86 1 0.922907 0.608705 0.442389 11.00000 0.08112 0.04483 = 0.10301 0.00664 -0.00522 -0.00392 AFIX 137 H86A 2 0.951717 0.621679 0.422502 11.00000 -1.50000 H86B 2 0.959865 0.601653 0.480780 11.00000 -1.50000 H86C 2 0.873253 0.614922 0.458964 11.00000 -1.50000 AFIX 0 C87 1 0.803741 0.554035 0.357000 11.00000 0.07754 0.05367 = 0.05288 -0.00815 0.00791 0.00545 AFIX 23 H87A 2 0.838425 0.550568 0.320860 11.00000 -1.20000 H87B 2 0.788711 0.538661 0.376281 11.00000 -1.20000 AFIX 0 C88 1 0.724922 0.566263 0.324109 11.00000 0.08534 0.09247 = 0.06796 -0.02516 -0.00381 0.01100 AFIX 137 H88A 2 0.694939 0.555827 0.289158 11.00000 -1.50000 H88B 2 0.739107 0.581120 0.302612 11.00000 -1.50000 H88C 2 0.689833 0.569736 0.359320 11.00000 -1.50000 AFIX 0 C89 1 0.743449 0.224503 0.187239 11.00000 0.04721 0.04032 = 0.04343 0.00064 0.01337 -0.00142 C90 1 0.773967 0.203878 0.162289 11.00000 0.05452 0.04179 = 0.04399 0.00261 0.01322 -0.00319 AFIX 43 H90 2 0.771134 0.189314 0.186214 11.00000 -1.20000 AFIX 0 C91 1 0.808764 0.204578 0.102088 11.00000 0.05309 0.03643 = 0.04754 -0.00284 0.01243 0.00002 AFIX 43 H91 2 0.829063 0.190354 0.084578 11.00000 -1.20000 AFIX 0 C92 1 0.814366 0.225844 0.066937 11.00000 0.04512 0.04366 = 0.03618 -0.00370 0.01134 -0.00341 C93 1 0.782439 0.246762 0.091344 11.00000 0.04985 0.03884 = 0.03800 0.00106 0.01099 0.00038 C94 1 0.747361 0.245492 0.151477 11.00000 0.04894 0.03963 = 0.04570 -0.00021 0.01706 0.00052 AFIX 43 H94 2 0.725310 0.259531 0.168600 11.00000 -1.20000 AFIX 0 C95 1 0.784934 0.271484 0.062395 11.00000 0.05417 0.04322 = 0.04286 0.00277 0.01356 0.00023 C96 1 0.880189 0.206750 -0.021892 11.00000 0.04897 0.04850 = 0.04591 -0.00769 0.01813 -0.00038 AFIX 23 H96A 2 0.910367 0.196787 0.014970 11.00000 -1.20000 H96B 2 0.920070 0.211575 -0.052771 11.00000 -1.20000 AFIX 0 C97 1 0.811965 0.192022 -0.062348 11.00000 0.06320 0.05300 = 0.04444 0.00074 0.00676 0.00008 AFIX 13 H97 2 0.772948 0.187006 -0.030237 11.00000 -1.20000 AFIX 0 C98 1 0.850776 0.169691 -0.087857 11.00000 0.09133 0.05872 = 0.07305 -0.01775 0.00832 -0.00848 AFIX 23 H98A 2 0.812059 0.163001 -0.126490 11.00000 -1.20000 H98B 2 0.902169 0.174242 -0.105926 11.00000 -1.20000 AFIX 0 C99 1 0.871762 0.150420 -0.034101 11.00000 0.10840 0.05679 = 0.13988 -0.01642 -0.03376 0.01630 AFIX 137 H99A 2 0.898491 0.137090 -0.054255 11.00000 -1.50000 H99B 2 0.820799 0.144894 -0.018181 11.00000 -1.50000 H99C 2 0.909528 0.156850 0.004799 11.00000 -1.50000 AFIX 0 C100 1 0.763415 0.206487 -0.119217 11.00000 0.10225 0.06605 = 0.05399 0.00845 0.00271 -0.00384 AFIX 23 H10C 2 0.797588 0.208577 -0.156475 11.00000 -1.20000 H10D 2 0.752879 0.222440 -0.101162 11.00000 -1.20000 AFIX 0 C101 1 0.681441 0.195454 -0.148961 11.00000 0.10034 0.13052 = 0.06704 0.01516 -0.01789 0.00738 AFIX 137 H10E 2 0.651275 0.206344 -0.182521 11.00000 -1.50000 H10F 2 0.648431 0.192421 -0.112025 11.00000 -1.50000 H10G 2 0.691514 0.180449 -0.171605 11.00000 -1.50000 AFIX 0 C102 1 0.852267 0.297734 -0.013183 11.00000 0.04190 0.03997 = 0.03550 -0.00016 0.00770 -0.00384 C103 1 0.884781 0.297942 -0.075279 11.00000 0.04641 0.04139 = 0.03563 -0.00484 0.00895 -0.00441 C104 1 0.901812 0.319363 -0.105070 11.00000 0.05190 0.05091 = 0.03844 -0.00359 0.01565 -0.00707 AFIX 43 H104 2 0.922922 0.319399 -0.147597 11.00000 -1.20000 AFIX 0 C105 1 0.888411 0.340649 -0.073571 11.00000 0.04454 0.04308 = 0.03701 0.00155 0.00830 -0.01056 C106 1 0.858494 0.340704 -0.009912 11.00000 0.04151 0.04074 = 0.03422 -0.00346 0.00527 -0.00409 C107 1 0.841363 0.319315 0.019270 11.00000 0.04199 0.04175 = 0.03370 -0.00238 0.01081 -0.00406 AFIX 43 H107 2 0.821710 0.319277 0.062412 11.00000 -1.20000 AFIX 0 C108 1 0.935580 0.273877 -0.162599 11.00000 0.05873 0.05668 = 0.04409 -0.00827 0.01617 -0.00550 AFIX 23 H10A 2 0.962826 0.258171 -0.162986 11.00000 -1.20000 H10B 2 0.979097 0.286190 -0.161588 11.00000 -1.20000 AFIX 0 C109 1 0.875528 0.276603 -0.227277 11.00000 0.07110 0.06399 = 0.05084 -0.00479 0.01210 -0.00992 AFIX 13 H109 2 0.848609 0.292559 -0.227082 11.00000 -1.20000 AFIX 0 C110 1 0.809209 0.257749 -0.232778 11.00000 0.09113 0.05529 = 0.08669 0.00576 0.00035 -0.01146 AFIX 23 H11C 2 0.787573 0.256728 -0.188395 11.00000 -1.20000 H11D 2 0.834612 0.242228 -0.240944 11.00000 -1.20000 AFIX 0 C111 1 0.737018 0.262099 -0.289469 11.00000 0.09733 0.07794 = 0.12462 0.00954 -0.03578 -0.02151 AFIX 137 H11I 2 0.757451 0.262660 -0.333881 11.00000 -1.50000 H11J 2 0.710456 0.277244 -0.281309 11.00000 -1.50000 H11K 2 0.696613 0.249197 -0.289762 11.00000 -1.50000 AFIX 0 C112 1 0.921089 0.274998 -0.289218 11.00000 0.11600 0.20808 = 0.05587 -0.00085 0.02105 -0.02903 PART 1 AFIX 23 H999 2 0.948455 0.259273 -0.287913 21.00000 -1.50000 H998 2 0.879027 0.275318 -0.330854 21.00000 -1.50000 PART 2 AFIX 23 H997 2 0.877983 0.269928 -0.327097 -21.00000 -1.50000 H996 2 0.933734 0.291716 -0.299368 -21.00000 -1.50000 AFIX 0 PART 1 C113 1 0.984137 0.293137 -0.297820 91.00000 0.06675 0.18720 = 0.06174 0.03462 0.01549 -0.00380 AFIX 137 H11S 2 0.957995 0.308844 -0.302227 91.00000 -1.50000 H11T 2 1.008860 0.289642 -0.339226 91.00000 -1.50000 H11U 2 1.027423 0.292970 -0.257720 91.00000 -1.50000 AFIX 0 PART 0 C114 1 0.915926 0.365386 -0.168965 11.00000 0.06628 0.06263 = 0.04112 0.01017 0.01224 -0.00622 AFIX 23 H11A 2 0.892756 0.380753 -0.187138 11.00000 -1.20000 H11B 2 0.886619 0.352576 -0.197172 11.00000 -1.20000 AFIX 0 C115 1 1.007718 0.364464 -0.175832 11.00000 0.08667 0.09498 = 0.07417 0.02253 0.03247 -0.00852 AFIX 13 H115 2 1.029842 0.348685 -0.158514 11.00000 -1.20000 AFIX 0 C116 1 1.017325 0.366314 -0.253084 11.00000 0.13201 0.14274 = 0.11525 0.02327 0.06725 0.00712 PART 1 AFIX 23 H11L 2 0.964303 0.361024 -0.279729 91.00000 -1.20000 H11M 2 1.023482 0.383373 -0.263473 91.00000 -1.20000 PART 2 AFIX 23 H11N 2 0.979480 0.378773 -0.274865 -91.00000 -1.20000 H11O 2 1.074767 0.371200 -0.257097 -91.00000 -1.20000 AFIX 0 PART 1 C117 1 1.085107 0.353387 -0.280961 91.00000 0.24478 0.15263 = 0.12769 0.04067 0.09001 0.07670 AFIX 137 H11V 2 1.137492 0.355784 -0.250439 91.00000 -1.50000 H11W 2 1.090238 0.359496 -0.326772 91.00000 -1.50000 H11X 2 1.072104 0.336391 -0.283979 91.00000 -1.50000 AFIX 0 PART 0 C118 1 1.055378 0.383052 -0.135196 11.00000 0.10407 0.12357 = 0.13182 0.00846 0.01646 -0.04065 AFIX 23 H11E 2 1.031749 0.384700 -0.091847 11.00000 -1.20000 H11F 2 1.044398 0.398174 -0.160546 11.00000 -1.20000 AFIX 0 C119 1 1.146085 0.380960 -0.116666 11.00000 0.11029 0.13076 = 0.24123 -0.01745 0.01797 -0.03158 AFIX 137 H11P 2 1.171534 0.378738 -0.158379 11.00000 -1.50000 H11Q 2 1.159014 0.367290 -0.086177 11.00000 -1.50000 H11R 2 1.167943 0.395461 -0.093137 11.00000 -1.50000 AFIX 0 C120 1 0.840388 0.367278 0.085781 11.00000 0.06260 0.04286 = 0.03817 0.00379 0.00528 0.00163 C121 1 0.819012 0.392299 0.104889 11.00000 0.04480 0.03686 = 0.03681 0.00144 0.00357 -0.00482 C122 1 0.827805 0.412904 0.066854 11.00000 0.04261 0.03860 = 0.03773 0.00499 0.00599 -0.00246 C123 1 0.805385 0.434960 0.091493 11.00000 0.05311 0.03627 = 0.04707 0.01068 0.01299 -0.00093 AFIX 43 H123 2 0.811030 0.448918 0.065447 11.00000 -1.20000 AFIX 0 C124 1 0.775241 0.436575 0.153133 11.00000 0.04681 0.03332 = 0.05191 0.00392 0.01005 0.00197 AFIX 43 H124 2 0.760603 0.451625 0.169621 11.00000 -1.20000 AFIX 0 C125 1 0.766196 0.416228 0.191262 11.00000 0.03749 0.04037 = 0.04055 0.00251 0.00814 -0.00002 C126 1 0.788053 0.394282 0.166966 11.00000 0.04599 0.03624 = 0.04046 0.00282 0.00766 -0.00208 AFIX 43 H126 2 0.781765 0.380399 0.193156 11.00000 -1.20000 AFIX 0 C127 1 0.872616 0.430592 -0.034689 11.00000 0.08236 0.04921 = 0.04056 0.00759 0.01613 -0.00389 AFIX 23 H12A 2 0.824299 0.441342 -0.036427 11.00000 -1.20000 H12B 2 0.876264 0.425350 -0.082162 11.00000 -1.20000 AFIX 0 C128 1 0.950330 0.444150 -0.007337 11.00000 0.07773 0.04913 = 0.05343 0.00639 0.02168 -0.00668 AFIX 13 H128 2 0.945150 0.449414 0.040373 11.00000 -1.20000 AFIX 0 C129 1 0.956093 0.466496 -0.051091 11.00000 0.11847 0.07018 = 0.08852 0.02640 0.01427 -0.02823 AFIX 23 H12C 2 1.011946 0.473545 -0.039131 11.00000 -1.20000 H12D 2 0.949483 0.461860 -0.100087 11.00000 -1.20000 AFIX 0 C130 1 0.892126 0.484968 -0.041585 11.00000 0.12071 0.05607 = 0.25412 0.05891 -0.02818 -0.01031 AFIX 137 H13F 2 0.903254 0.499470 -0.066239 11.00000 -1.50000 H13G 2 0.894553 0.488519 0.007399 11.00000 -1.50000 H13H 2 0.836874 0.478958 -0.059720 11.00000 -1.50000 AFIX 0 C131 1 1.028649 0.428727 -0.003582 11.00000 0.08493 0.07198 = 0.09920 0.00306 0.03439 0.00109 AFIX 23 H13A 2 1.017268 0.413191 0.016692 11.00000 -1.20000 H13B 2 1.039855 0.425733 -0.050940 11.00000 -1.20000 AFIX 0 C132 1 1.105063 0.438972 0.036971 11.00000 0.06407 0.11817 = 0.12540 0.01097 0.01812 -0.00802 AFIX 137 H13C 2 1.123629 0.452662 0.012469 11.00000 -1.50000 H13D 2 1.148844 0.426907 0.042990 11.00000 -1.50000 H13E 2 1.092810 0.444064 0.082039 11.00000 -1.50000 AFIX 0 C133 1 0.696870 0.401757 0.349641 11.00000 0.03726 0.03956 = 0.04170 0.00155 0.00914 0.00404 C134 1 0.688806 0.422693 0.385784 11.00000 0.04451 0.03877 = 0.05146 0.00326 0.01423 -0.00058 AFIX 43 H134 2 0.703839 0.437501 0.367993 11.00000 -1.20000 AFIX 0 C135 1 0.658779 0.421674 0.447624 11.00000 0.04825 0.03671 = 0.04905 -0.00691 0.01145 0.00250 AFIX 43 H135 2 0.654177 0.435876 0.472865 11.00000 -1.20000 AFIX 0 C136 1 0.634987 0.400084 0.473804 11.00000 0.03620 0.04550 = 0.03497 -0.00172 0.00748 0.00547 C137 1 0.644625 0.378785 0.438697 11.00000 0.04156 0.03723 = 0.03976 -0.00097 0.00780 -0.00111 C138 1 0.677017 0.380338 0.376816 11.00000 0.05018 0.03559 = 0.04291 -0.00463 0.01026 0.00061 AFIX 43 H138 2 0.685603 0.366139 0.352735 11.00000 -1.20000 AFIX 0 C139 1 0.625675 0.353843 0.459049 11.00000 0.05667 0.04450 = 0.03738 -0.00088 0.01297 0.00101 C140 1 0.584210 0.419916 0.568980 11.00000 0.06798 0.05732 = 0.04174 -0.00940 0.01916 0.00597 AFIX 23 H14A 2 0.631682 0.430994 0.571152 11.00000 -1.20000 H14B 2 0.576296 0.416020 0.616643 11.00000 -1.20000 AFIX 0 C141 1 0.506599 0.432133 0.533026 11.00000 0.06260 0.06027 = 0.06374 0.00009 0.02602 0.01135 AFIX 13 H141 2 0.514847 0.435189 0.484430 11.00000 -1.20000 AFIX 0 C142 1 0.495414 0.456151 0.566834 11.00000 0.08446 0.07561 = 0.11111 -0.01951 0.03922 0.01001 AFIX 23 H14C 2 0.439009 0.462121 0.550031 11.00000 -1.20000 H14D 2 0.499203 0.453728 0.616999 11.00000 -1.20000 AFIX 0 C143 1 0.557378 0.474920 0.553897 11.00000 0.12172 0.06960 = 0.21511 -0.03852 0.06742 0.00010 AFIX 137 H14J 2 0.569715 0.473425 0.506816 11.00000 -1.50000 H14K 2 0.608477 0.472833 0.586260 11.00000 -1.50000 H14L 2 0.534192 0.490693 0.560211 11.00000 -1.50000 AFIX 0 C144 1 0.432409 0.416283 0.531706 11.00000 0.06473 0.08236 = 0.08706 0.00266 0.01851 0.01009 AFIX 23 H14E 2 0.447225 0.400246 0.516797 11.00000 -1.20000 H14F 2 0.419153 0.414854 0.579053 11.00000 -1.20000 AFIX 0 C145 1 0.356239 0.424416 0.485911 11.00000 0.07219 0.13609 = 0.14587 0.00905 0.01267 0.01174 AFIX 137 H14G 2 0.366607 0.424302 0.438100 11.00000 -1.50000 H14H 2 0.342146 0.440568 0.498760 11.00000 -1.50000 H14I 2 0.310102 0.413703 0.490894 11.00000 -1.50000 AFIX 0 C146 1 0.579973 0.328323 0.548319 11.00000 0.03854 0.04515 = 0.03180 0.00406 0.00705 0.00222 C147 1 0.548942 0.328937 0.611423 11.00000 0.04105 0.04533 = 0.03884 0.00313 0.00686 0.00609 C148 1 0.533346 0.307905 0.643661 11.00000 0.05087 0.05503 = 0.03573 0.00983 0.01387 0.01026 AFIX 43 H148 2 0.512272 0.308436 0.686179 11.00000 -1.20000 AFIX 0 C149 1 0.548018 0.285921 0.614841 11.00000 0.04629 0.04851 = 0.03645 0.01388 0.00896 0.00996 C150 1 0.579800 0.285143 0.551549 11.00000 0.03409 0.04627 = 0.03449 0.00660 0.00661 0.00786 C151 1 0.594424 0.306571 0.520052 11.00000 0.04135 0.04709 = 0.03280 0.00293 0.01196 0.00147 AFIX 43 H151 2 0.615185 0.306193 0.477387 11.00000 -1.20000 AFIX 0 C152 1 0.506143 0.265406 0.709599 11.00000 0.08604 0.06700 = 0.04567 0.01914 0.03187 0.02062 AFIX 23 H15A 2 0.448633 0.271524 0.704203 11.00000 -1.20000 H15B 2 0.541755 0.276470 0.739863 11.00000 -1.20000 AFIX 0 C153 1 0.509147 0.241171 0.742263 11.00000 0.07495 0.07687 = 0.04891 0.02045 0.01728 0.00655 AFIX 13 H153 2 0.564767 0.234137 0.738980 11.00000 -1.20000 AFIX 0 C154 1 0.501252 0.243624 0.818034 11.00000 0.13838 0.09881 = 0.06019 0.02389 0.03108 -0.00697 PART 1 AFIX 23 H15H 2 0.449983 0.252643 0.821853 61.00000 -1.20000 H15I 2 0.494387 0.227547 0.836793 61.00000 -1.20000 PART 2 AFIX 23 H15J 2 0.553821 0.250319 0.841836 -61.00000 -1.20000 H15K 2 0.495392 0.227495 0.836785 -61.00000 -1.20000 AFIX 0 C155 1 0.426545 0.259619 0.837444 -61.00000 0.17774 0.08534 = 0.06130 -0.00043 0.03368 -0.00613 AFIX 137 H15O 2 0.431915 0.275830 0.820487 -61.00000 -1.50000 H15P 2 0.428520 0.259938 0.887427 -61.00000 -1.50000 H15Q 2 0.373571 0.252859 0.816274 -61.00000 -1.50000 AFIX 0 PART 0 C156 1 0.443438 0.224709 0.703945 11.00000 0.06785 0.10278 = 0.05919 0.01304 0.00855 0.00265 AFIX 23 H15C 2 0.449359 0.224882 0.654601 11.00000 -1.20000 H15D 2 0.387979 0.231187 0.708296 11.00000 -1.20000 AFIX 0 C157 1 0.447290 0.198457 0.729184 11.00000 0.09866 0.10553 = 0.07364 0.00587 0.01929 -0.01214 AFIX 137 H15E 2 0.411783 0.188582 0.696062 11.00000 -1.50000 H15F 2 0.427948 0.197547 0.773991 11.00000 -1.50000 H15G 2 0.504564 0.192726 0.733379 11.00000 -1.50000 AFIX 0 C158 1 0.617852 0.258854 0.461607 11.00000 0.10064 0.04498 = 0.04853 0.01133 0.03401 0.01169 C159 1 0.629258 0.233770 0.438113 11.00000 0.05266 0.04231 = 0.03849 0.00672 0.01269 0.00071 C160 1 0.609253 0.212587 0.469352 11.00000 0.04142 0.04385 = 0.03878 0.00997 0.00814 0.00286 C161 1 0.620382 0.190859 0.438340 11.00000 0.05756 0.03698 = 0.04421 0.00963 0.01225 -0.00253 AFIX 43 H161 2 0.605261 0.176598 0.459158 11.00000 -1.20000 AFIX 0 C162 1 0.653206 0.189831 0.377577 11.00000 0.05289 0.03884 = 0.04572 0.00207 0.00791 0.00178 AFIX 43 H162 2 0.661745 0.174868 0.357412 11.00000 -1.20000 AFIX 0 C163 1 0.673637 0.210408 0.346047 11.00000 0.04488 0.04377 = 0.03893 0.00504 0.01098 0.00099 C164 1 0.661188 0.232150 0.375916 11.00000 0.05765 0.03875 = 0.04462 0.00725 0.01588 -0.00071 AFIX 43 H164 2 0.674635 0.246305 0.353675 11.00000 -1.20000 AFIX 0 C165 1 0.558076 0.193192 0.564900 11.00000 0.06101 0.04863 = 0.04752 0.01125 0.01901 -0.00391 AFIX 23 H16A 2 0.527309 0.182291 0.530868 11.00000 -1.20000 H16B 2 0.520959 0.197413 0.598651 11.00000 -1.20000 AFIX 0 C166 1 0.632640 0.180390 0.601550 11.00000 0.06579 0.05051 = 0.04063 0.00644 0.01199 -0.00047 AFIX 13 H166 2 0.669489 0.176357 0.566768 11.00000 -1.20000 AFIX 0 C167 1 0.681653 0.196123 0.655508 11.00000 0.08502 0.05951 = 0.06315 -0.00128 0.00551 0.00344 AFIX 23 H16E 2 0.687807 0.211969 0.635026 11.00000 -1.20000 H16F 2 0.648962 0.198220 0.693737 11.00000 -1.20000 AFIX 0 C168 1 0.766739 0.187183 0.684841 11.00000 0.08089 0.12037 = 0.06989 -0.02171 -0.00325 0.00373 AFIX 137 H16G 2 0.798566 0.183822 0.647346 11.00000 -1.50000 H16H 2 0.761351 0.172620 0.711104 11.00000 -1.50000 H16I 2 0.795529 0.199305 0.715112 11.00000 -1.50000 AFIX 0 C169 1 0.604336 0.157084 0.630497 11.00000 0.08935 0.05140 = 0.05724 0.01132 0.01999 0.00397 AFIX 23 H16C 2 0.649863 0.150886 0.664627 11.00000 -1.20000 H16D 2 0.556632 0.160431 0.654953 11.00000 -1.20000 AFIX 0 C170 1 0.579282 0.137938 0.577332 11.00000 0.09523 0.04870 = 0.08091 0.01244 0.01107 -0.00766 AFIX 137 H17C 2 0.531109 0.143321 0.545440 11.00000 -1.50000 H17D 2 0.565053 0.123386 0.600336 11.00000 -1.50000 H17E 2 0.625498 0.134736 0.551869 11.00000 -1.50000 AFIX 0 C171 1 0.514855 0.353502 0.703591 11.00000 0.05361 0.06542 = 0.03767 -0.00426 0.00900 0.00287 AFIX 23 H17A 2 0.534466 0.369087 0.722801 11.00000 -1.20000 H17B 2 0.543449 0.341010 0.733535 11.00000 -1.20000 AFIX 0 C172 1 0.422832 0.351609 0.705042 11.00000 0.05798 0.06430 = 0.05111 -0.00529 0.01460 0.00782 AFIX 13 H172 2 0.403319 0.335865 0.685461 11.00000 -1.20000 AFIX 0 C173 1 0.376846 0.370956 0.661838 11.00000 0.06707 0.05927 = 0.10176 -0.00834 0.01112 0.01239 AFIX 23 H17F 2 0.384634 0.386156 0.687235 11.00000 -1.20000 H17G 2 0.401625 0.372744 0.619077 11.00000 -1.20000 AFIX 0 C174 1 0.285428 0.366378 0.643206 11.00000 0.07914 0.08423 = 0.16709 -0.00351 -0.01241 0.02487 AFIX 137 H17M 2 0.261020 0.378565 0.610903 11.00000 -1.50000 H17N 2 0.258829 0.366904 0.684758 11.00000 -1.50000 H17O 2 0.276894 0.350683 0.621822 11.00000 -1.50000 AFIX 0 C175 1 0.406120 0.352798 0.779534 11.00000 0.09241 0.13927 = 0.06446 -0.00436 0.03815 0.00393 AFIX 23 H17H 2 0.436961 0.366397 0.802657 11.00000 -1.20000 H17I 2 0.346277 0.355686 0.779875 11.00000 -1.20000 AFIX 0 C176 1 0.431148 0.330351 0.819562 11.00000 0.10803 0.25803 = 0.07308 0.04832 0.02989 -0.00597 AFIX 137 H17J 2 0.397073 0.317063 0.799538 11.00000 -1.50000 H17K 2 0.422870 0.332514 0.867500 11.00000 -1.50000 H17L 2 0.489705 0.326945 0.817560 11.00000 -1.50000 AFIX 0 PART 1 C177 1 0.624410 0.436937 0.777056 21.00000 0.21323 0.09200 = 0.09731 -0.01200 0.00863 -0.00559 AFIX 13 H177 2 0.643193 0.440455 0.826654 21.00000 -1.20000 AFIX 0 C178 1 0.613896 0.310260 0.284920 31.00000 0.11053 0.07628 = 0.07037 -0.01546 0.01456 0.00696 AFIX 13 H178 2 0.629268 0.309322 0.335894 31.00000 -1.20000 AFIX 0 CL1 5 0.517179 0.433779 0.763022 21.00000 0.20300 0.29402 = 0.17954 0.04927 0.05971 0.05537 PART 2 CL1A 5 0.706455 0.436854 0.753720 -21.00000 0.20300 0.29402 = 0.17954 0.04927 0.05971 0.05537 PART 1 CL2 5 0.655699 0.459711 0.726937 21.00000 0.35156 0.09626 = 0.13407 0.00021 -0.03084 -0.05957 PART 2 CL2A 5 0.557428 0.410588 0.769456 -21.00000 0.35156 0.09626 = 0.13407 0.00021 -0.03084 -0.05957 PART 1 CL3 5 0.668532 0.410341 0.754965 21.00000 0.19879 0.10450 = 0.10621 0.00697 0.03301 0.03614 PART 2 CL3A 5 0.557086 0.458793 0.784524 -21.00000 0.19879 0.10450 = 0.10621 0.00697 0.03301 0.03614 PART 1 CL4 5 0.682260 0.329336 0.249064 31.00000 0.21199 0.16085 = 0.10965 -0.04473 -0.00247 -0.01820 PART 2 CL4A 5 0.599210 0.297937 0.243391 41.00000 0.21199 0.16085 = 0.10965 -0.04473 -0.00247 -0.01820 PART 3 CL4B 5 0.637710 0.282870 0.267011 51.00000 0.37456 0.10485 = 0.06579 0.01166 0.05924 0.11435 PART 1 CL5 5 0.515805 0.322677 0.263581 31.00000 0.16824 0.15163 = 0.13853 0.00864 0.04324 0.04427 PART 2 CL5A 5 0.735314 0.332436 0.248845 41.00000 0.16824 0.15163 = 0.13853 0.00864 0.04324 0.04427 PART 3 CL5B 5 0.476614 0.290029 0.317172 51.00000 0.16824 0.15163 = 0.13853 0.00864 0.04324 0.04427 PART 1 CL6 5 0.611780 0.282169 0.248701 31.00000 0.15703 0.08811 = 0.07422 -0.01249 0.01591 0.01545 PART 2 CL6A 5 0.761337 0.288574 0.310347 41.00000 0.15703 0.08811 = 0.07422 -0.01249 0.01591 0.01545 PART 3 CL6B 5 0.551380 0.329942 0.257376 51.00000 0.15703 0.08811 = 0.07422 -0.01249 0.01591 0.01545 PART 0 HKLF 4 REM ddd-ol_a.res in P2(1)/n REM R1 = 0.0994 for 19084 Fo > 4sig(Fo) and 0.1437 for all 30828 data REM 2144 parameters refined using 239 restraints END WGHT 0.1548 21.1975 REM Instructions for potential hydrogen bonds HTAB N3 O1 HTAB N4 O6 HTAB N7 O7 HTAB N8 O12 HTAB N11 O22 HTAB N12 O15 HTAB N15 O17 HTAB N16 O21 HTAB C6 Cl2 HTAB C17A O2 HTAB C17A O5A HTAB C17B O23 HTAB C17C O14 HTAB C17C O23 HTAB C19 O2 HTAB C19 O5 HTAB C19 O5A EQIV $1 -x+1, -y+1, -z+2 HTAB C20 Cl3A_$1 EQIV $2 x, y, z+1 HTAB C26 Cl6B_$2 HTAB C38 Cl3 HTAB C39 Cl6B_$2 HTAB C39 O16_$2 HTAB C50 Cl3 HTAB C63 O8 HTAB C63 O11 HTAB C94 Cl4B HTAB C94 Cl6 EQIV $3 x+1/2, -y+1/2, z-1/2 HTAB C96 Cl5B_$3 HTAB C107 O16 HTAB C107 O20 HTAB C108 Cl5B_$3 EQIV $4 x, y, z-1 HTAB C127 O2_$4 HTAB C138 Cl4 HTAB C138 Cl5A HTAB C140 Cl3 HTAB C151 O14 HTAB C151 O23 HTAB C164 Cl4B HTAB C164 Cl6 HTAB C164 Cl6A HTAB C171 Cl2A HTAB C177 O2 HTAB C178 O14 HTAB C178 O23 REM Highest difference peak 1.085, deepest hole -0.723, 1-sigma level 0.068 Q1 1 0.8003 0.3371 0.2751 11.00000 0.05 1.09 Q2 1 0.8337 0.4207 0.7640 11.00000 0.05 0.79 Q3 1 0.8337 0.2872 0.2784 11.00000 0.05 0.78 Q4 1 0.4553 0.1789 0.7625 11.00000 0.05 0.64 Q5 1 0.9760 0.3814 -0.1722 11.00000 0.05 0.61 Q6 1 0.9788 0.3875 -0.2503 11.00000 0.05 0.61 Q7 1 0.7184 0.2877 0.2805 11.00000 0.05 0.55 Q8 1 0.4630 0.3764 1.2009 11.00000 0.05 0.52 Q9 1 0.7068 0.3341 0.2361 11.00000 0.05 0.49 Q10 1 0.7793 0.4317 0.7613 11.00000 0.05 0.48 Q11 1 0.7390 0.4167 0.7937 11.00000 0.05 0.47 Q12 1 0.6171 0.4646 0.8982 11.00000 0.05 0.46 Q13 1 0.7406 0.4534 0.7457 11.00000 0.05 0.45 Q14 1 0.6764 0.2723 0.4590 11.00000 0.05 0.45 Q15 1 0.5747 0.2726 0.4214 11.00000 0.05 0.43 Q16 1 0.7636 0.4513 0.7594 11.00000 0.05 0.42 Q17 1 1.0554 0.4036 -0.1806 11.00000 0.05 0.41 Q18 1 1.0661 0.3647 -0.1381 11.00000 0.05 0.39 Q19 1 0.4822 0.3081 0.2775 11.00000 0.05 0.39 Q20 1 0.8878 0.2581 -0.2167 11.00000 0.05 0.39 Q21 1 0.5917 0.4618 0.7564 11.00000 0.05 0.39 Q22 1 0.7035 0.3099 0.2559 11.00000 0.05 0.38 Q23 1 0.5376 0.4550 0.8214 11.00000 0.05 0.37 Q24 1 0.5618 0.3104 0.2605 11.00000 0.05 0.36 Q25 1 0.5576 0.2794 0.2755 11.00000 0.05 0.36 Q26 1 0.4439 0.3931 1.3026 11.00000 0.05 0.36 Q27 1 0.7004 0.3978 0.9462 11.00000 0.05 0.36 Q28 1 0.6419 0.4055 0.9065 11.00000 0.05 0.35 Q29 1 0.9475 0.4898 0.1709 11.00000 0.05 0.35 Q30 1 0.9757 0.2704 -0.2995 11.00000 0.05 0.35 Q31 1 0.9999 0.3544 -0.2667 11.00000 0.05 0.35 Q32 1 0.8190 0.4530 0.7977 11.00000 0.05 0.34 Q33 1 0.5390 0.2690 0.7674 11.00000 0.05 0.34 Q34 1 0.3836 0.3951 1.1757 11.00000 0.05 0.33 Q35 1 0.7713 0.5267 1.1229 11.00000 0.05 0.32 Q36 1 0.4983 0.2877 0.3433 11.00000 0.05 0.31 Q37 1 0.5833 0.3433 0.4062 11.00000 0.05 0.30 Q38 1 0.7956 0.4119 0.5888 11.00000 0.05 0.30 Q39 1 0.7831 0.3511 0.1053 11.00000 0.05 0.30 Q40 1 0.3349 0.1847 0.7415 11.00000 0.05 0.29 Q41 1 0.4599 0.2930 0.2948 11.00000 0.05 0.29 Q42 1 0.7022 0.2237 -0.1071 11.00000 0.05 0.27 Q43 1 0.6571 0.3374 0.4383 11.00000 0.05 0.27 Q44 1 0.5312 0.4152 0.7542 11.00000 0.05 0.26 Q45 1 0.8702 0.4078 0.6122 11.00000 0.05 0.26 Q46 1 0.9997 0.3680 -0.3017 11.00000 0.05 0.25 Q47 1 0.6426 0.2495 0.8684 11.00000 0.05 0.24 Q48 1 0.5461 0.4334 0.5667 11.00000 0.05 0.24 Q49 1 0.9021 0.4845 -0.0625 11.00000 0.05 0.23 Q50 1 0.6060 0.3762 0.9375 11.00000 0.05 0.23 Q51 1 0.6039 0.4460 1.0174 11.00000 0.05 0.23 Q52 1 0.6547 0.3539 0.9604 11.00000 0.05 0.23 Q53 1 0.9031 0.4274 0.5154 11.00000 0.05 0.23 Q54 1 0.9052 0.4467 0.3795 11.00000 0.05 0.23 Q55 1 0.8167 0.2632 -0.0148 11.00000 0.05 0.22 Q56 1 0.9389 0.3560 -0.0794 11.00000 0.05 0.22 Q57 1 0.8550 0.2844 -0.1179 11.00000 0.05 0.22 Q58 1 0.5703 0.3927 0.9039 11.00000 0.05 0.22 Q59 1 0.8215 0.4665 0.5928 11.00000 0.05 0.22 Q60 1 0.5754 0.2460 0.7949 11.00000 0.05 0.22 ; _shelx_res_checksum 73237 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.6167(2) 0.52586(5) 1.00852(14) 0.0506(7) Uani 1 1 d . . . . . O2 O 0.6873(3) 0.46311(6) 0.92118(19) 0.0785(12) Uani 1 1 d . . . . . O3 O 0.5645(2) 0.48007(5) 1.12442(14) 0.0508(7) Uani 1 1 d . . . . . O4 O 0.5488(2) 0.39324(5) 1.13229(15) 0.0576(8) Uani 1 1 d . . . . . O5 O 0.6738(8) 0.40167(15) 0.9263(4) 0.0778(17) Uani 0.396(6) 1 d D . P A 1 O5A O 0.5933(5) 0.39988(10) 0.9003(3) 0.0778(17) Uani 0.604(6) 1 d D . P A 2 O6 O 0.59281(19) 0.34276(5) 1.02862(14) 0.0492(7) Uani 1 1 d . . . . . O7 O 0.8481(2) 0.34989(5) 0.50001(14) 0.0489(7) Uani 1 1 d . . . . . O8 O 0.8429(4) 0.41122(6) 0.61549(18) 0.1059(18) Uani 1 1 d . . . . . O9 O 0.91165(18) 0.39414(5) 0.39278(13) 0.0443(6) Uani 1 1 d . . . . . O10 O 0.92992(19) 0.48033(5) 0.37623(13) 0.0468(7) Uani 1 1 d . . . . . O11 O 0.7608(2) 0.47611(6) 0.5537(2) 0.0746(11) Uani 1 1 d . . . . . O12 O 0.88676(19) 0.53231(5) 0.48503(14) 0.0472(7) Uani 1 1 d . . . . . O13 O 0.5338(2) 0.26448(5) 0.64391(14) 0.0515(7) Uani 1 1 d . . . . . O14 O 0.6307(6) 0.27475(7) 0.4247(3) 0.186(4) Uani 1 1 d . . . . . O15 O 0.5784(2) 0.21456(5) 0.53004(14) 0.0498(7) Uani 1 1 d . . . . . O16 O 0.7435(2) 0.28720(6) 0.08311(19) 0.0694(10) Uani 1 1 d . . . . . O17 O 0.8501(2) 0.22756(5) 0.00819(14) 0.0514(7) Uani 1 1 d . . . . . O18 O 0.8976(2) 0.27585(5) -0.10148(15) 0.0562(8) Uani 1 1 d . . . . . O19 O 0.9009(2) 0.36277(5) -0.09937(15) 0.0561(8) Uani 1 1 d . . . . . O20 O 0.8538(3) 0.35218(6) 0.13014(16) 0.0811(12) Uani 1 1 d . . . . . O21 O 0.8594(2) 0.41004(5) 0.00658(14) 0.0533(8) Uani 1 1 d . . . . . O22 O 0.60331(19) 0.39844(5) 0.53443(14) 0.0493(7) Uani 1 1 d . . . . . O23 O 0.6392(3) 0.33736(6) 0.42156(18) 0.0859(13) Uani 1 1 d . . . . . O24 O 0.5376(2) 0.35115(5) 0.63631(14) 0.0531(7) Uani 1 1 d . . . . . N1 N 0.7532(2) 0.54155(6) 0.72905(16) 0.0427(8) Uani 1 1 d . . . . . N2 N 0.7407(2) 0.52261(6) 0.75855(17) 0.0438(8) Uani 1 1 d . . . . . N3 N 0.6195(2) 0.47782(6) 1.00489(16) 0.0433(8) Uani 1 1 d . . . . . H3 H 0.6033 0.4910 1.0232 0.052 Uiso 1 1 calc R U . . . N4 N 0.6039(2) 0.39047(6) 1.01304(16) 0.0420(8) Uani 1 1 d . . . . . H4 H 0.5996 0.3783 1.0404 0.050 Uiso 1 1 calc R U . . . N5 N 0.7131(2) 0.33263(6) 0.77890(16) 0.0422(8) Uani 1 1 d . . . . . N6 N 0.7235(2) 0.35182(6) 0.74857(17) 0.0440(8) Uani 1 1 d . . . . . N7 N 0.8542(2) 0.39763(5) 0.50993(15) 0.0370(7) Uani 1 1 d . . . . . H7 H 0.8531 0.3846 0.4849 0.044 Uiso 1 1 calc R U . . . N8 N 0.8657(2) 0.48476(6) 0.49426(15) 0.0388(7) Uani 1 1 d . . . . . H8 H 0.8968 0.4963 0.4817 0.047 Uiso 1 1 calc R U . . . N9 N 0.7350(2) 0.41935(6) 0.25506(16) 0.0433(8) Uani 1 1 d . . . . . N10 N 0.7277(2) 0.40001(6) 0.28577(16) 0.0422(8) Uani 1 1 d . . . . . N11 N 0.5972(2) 0.35046(6) 0.51931(16) 0.0409(7) Uani 1 1 d . . . . . H11 H 0.5885 0.3633 0.5429 0.049 Uiso 1 1 calc R U . . . N12 N 0.5929(2) 0.26274(6) 0.52299(16) 0.0419(8) Uani 1 1 d . . . . . H12 H 0.5840 0.2502 0.5475 0.050 Uiso 1 1 calc R U . . . N13 N 0.7064(2) 0.20769(6) 0.28259(17) 0.0452(8) Uani 1 1 d . . . . . N14 N 0.7091(2) 0.22647(6) 0.25027(17) 0.0467(8) Uani 1 1 d . . . . . N15 N 0.8367(2) 0.27542(6) 0.01512(16) 0.0438(8) Uani 1 1 d . . . . . H15 H 0.8625 0.2630 0.0010 0.053 Uiso 1 1 calc R U . . . N16 N 0.8450(2) 0.36288(6) 0.01906(16) 0.0411(7) Uani 1 1 d . . . . . H16 H 0.8390 0.3751 -0.0090 0.049 Uiso 1 1 calc R U . . . C1 C 0.7102(3) 0.52538(7) 0.82292(19) 0.0406(9) Uani 1 1 d . . . . . C2 C 0.6923(3) 0.54704(7) 0.8516(2) 0.0435(9) Uani 1 1 d . . . . . H2 H 0.7013 0.5615 0.8288 0.052 Uiso 1 1 calc R U . . . C3 C 0.6613(3) 0.54741(7) 0.9133(2) 0.0434(9) Uani 1 1 d . . . . . H3A H 0.6486 0.5622 0.9325 0.052 Uiso 1 1 calc R U . . . C4 C 0.6484(2) 0.52642(7) 0.94773(19) 0.0397(9) Uani 1 1 d . . . . . C5 C 0.6666(3) 0.50454(7) 0.9198(2) 0.0425(9) Uani 1 1 d . . . . . C6 C 0.6981(3) 0.50472(7) 0.8568(2) 0.0438(9) Uani 1 1 d . . . . . H6 H 0.7114 0.4900 0.8372 0.053 Uiso 1 1 calc R U . . . C7 C 0.6585(3) 0.48016(8) 0.9485(2) 0.0472(10) Uani 1 1 d . . . . . C8 C 0.5996(3) 0.54783(8) 1.0415(2) 0.0496(10) Uani 1 1 d . . . . . H8A H 0.5605 0.5446 1.0745 0.060 Uiso 1 1 calc R U . . . H8B H 0.5719 0.5589 1.0063 0.060 Uiso 1 1 calc R U . . . C9 C 0.6752(3) 0.55974(8) 1.0788(2) 0.0517(11) Uani 1 1 d . . . . . H9 H 0.7126 0.5636 1.0443 0.062 Uiso 1 1 calc R U . . . C10 C 0.6495(4) 0.58320(10) 1.1089(3) 0.0729(15) Uani 1 1 d . . . . . H10H H 0.6022 0.5801 1.1339 0.087 Uiso 1 1 calc R U . . . H10I H 0.6961 0.5889 1.1428 0.087 Uiso 1 1 calc R U . . . C11 C 0.6253(5) 0.60275(11) 1.0577(4) 0.098(2) Uani 1 1 d . . . . . H0AA H 0.5734 0.5985 1.0286 0.147 Uiso 1 1 calc R U . . . H H 0.6691 0.6049 1.0290 0.147 Uiso 1 1 calc R U . . . HA H 0.6176 0.6176 1.0822 0.147 Uiso 1 1 calc R U . . . C11A C 0.9955(14) 0.2618(6) -0.3013(12) 0.191(12) Uani 0.441(11) 1 d D U P B 2 H11Y H 1.0363 0.2620 -0.2595 0.286 Uiso 0.441(11) 1 calc R U P B 2 HB H 1.0195 0.2693 -0.3388 0.286 Uiso 0.441(11) 1 calc R U P B 2 HC H 0.9805 0.2454 -0.3136 0.286 Uiso 0.441(11) 1 calc R U P B 2 C11B C 0.9992(10) 0.3440(2) -0.2897(6) 0.093(5) Uani 0.441(11) 1 d D U P B 2 H11Z H 1.0419 0.3323 -0.2733 0.139 Uiso 0.441(11) 1 calc R U P B 2 HD H 0.9985 0.3467 -0.3390 0.139 Uiso 0.441(11) 1 calc R U P B 2 HE H 0.9449 0.3381 -0.2815 0.139 Uiso 0.441(11) 1 calc R U P B 2 C12 C 0.7231(4) 0.54364(11) 1.1330(3) 0.0800(17) Uani 1 1 d . . . . . H12E H 0.6917 0.5424 1.1723 0.096 Uiso 1 1 calc R U . . . H12F H 0.7260 0.5275 1.1132 0.096 Uiso 1 1 calc R U . . . C13 C 0.8088(5) 0.55166(16) 1.1591(4) 0.118(3) Uani 1 1 d . . . . . H13I H 0.8391 0.5544 1.1203 0.177 Uiso 1 1 calc R U . . . H13J H 0.8372 0.5394 1.1892 0.177 Uiso 1 1 calc R U . . . H13K H 0.8065 0.5665 1.1849 0.177 Uiso 1 1 calc R U . . . C14 C 0.6027(2) 0.45617(7) 1.03650(19) 0.0386(8) Uani 1 1 d . . . . . C15 C 0.5723(3) 0.45747(7) 1.0999(2) 0.0421(9) Uani 1 1 d . . . . . C15B C 0.5697(11) 0.2552(2) 0.8608(6) 0.107(3) Uani 0.521(9) 1 d . U P C 1 H15L H 0.6222 0.2502 0.8464 0.160 Uiso 0.521(9) 1 calc R U P C 1 H15M H 0.5693 0.2507 0.9089 0.160 Uiso 0.521(9) 1 calc R U P C 1 H15N H 0.5639 0.2725 0.8560 0.160 Uiso 0.521(9) 1 calc R U P C 1 C16 C 0.5529(3) 0.43678(7) 1.1323(2) 0.0443(9) Uani 1 1 d . . . . . H16J H 0.5322 0.4378 1.1749 0.053 Uiso 1 1 calc R U . . . C17 C 0.5632(3) 0.41462(7) 1.10357(19) 0.0416(9) Uani 1 1 d . . . . . C17A C 0.6216(8) 0.4343(2) 0.7972(11) 0.136(4) Uani 0.321(2) 1 d D . P D 2 H17P H 0.6415 0.4325 0.8474 0.163 Uiso 0.321(2) 1 calc R U P D 2 C17B C 0.6878(7) 0.3100(2) 0.2875(9) 0.086(3) Uani 0.249(3) 1 d D U P E 2 H17Q H 0.6726 0.3167 0.3311 0.103 Uiso 0.249(3) 1 calc R U P E 2 C17C C 0.5668(11) 0.3024(2) 0.2951(13) 0.086(3) Uani 0.219(3) 1 d D U P F 3 H17R H 0.5966 0.3068 0.3413 0.103 Uiso 0.219(3) 1 calc R U P F 3 C18 C 0.5932(2) 0.41323(7) 1.03991(19) 0.0396(9) Uani 1 1 d . . . . . C19 C 0.6121(3) 0.43403(7) 1.00813(19) 0.0424(9) Uani 1 1 d . . . . . H19 H 0.6321 0.4331 0.9652 0.051 Uiso 1 1 calc R U . . . C20 C 0.5274(3) 0.48316(8) 1.1862(2) 0.0485(10) Uani 1 1 d . . . . . H20A H 0.4802 0.4720 1.1851 0.058 Uiso 1 1 calc R U . . . H20B H 0.5051 0.4995 1.1869 0.058 Uiso 1 1 calc R U . . . C21 C 0.5870(3) 0.47901(8) 1.2519(2) 0.0505(10) Uani 1 1 d . . . . . H21 H 0.6080 0.4623 1.2518 0.061 Uiso 1 1 calc R U . . . C22 C 0.6603(3) 0.49581(9) 1.2571(3) 0.0634(13) Uani 1 1 d . . . . . H22A H 0.6414 0.5120 1.2672 0.076 Uiso 1 1 calc R U . . . H22B H 0.6808 0.4964 1.2122 0.076 Uiso 1 1 calc R U . . . C23 C 0.7312(4) 0.48880(11) 1.3120(3) 0.0808(17) Uani 1 1 d . . . . . H23A H 0.7530 0.4733 1.3006 0.121 Uiso 1 1 calc R U . . . H23B H 0.7112 0.4878 1.3565 0.121 Uiso 1 1 calc R U . . . H23C H 0.7753 0.5007 1.3143 0.121 Uiso 1 1 calc R U . . . C24 C 0.5384(4) 0.48199(11) 1.3130(2) 0.0719(15) Uani 1 1 d . . . . . H24A H 0.5785 0.4839 1.3554 0.086 Uiso 1 1 calc R U . . . H24B H 0.5052 0.4967 1.3062 0.086 Uiso 1 1 calc R U . . . C25 C 0.4811(4) 0.46155(13) 1.3230(3) 0.091(2) Uani 1 1 d . . . . . H25A H 0.4400 0.4597 1.2818 0.137 Uiso 1 1 calc R U . . . H25B H 0.4527 0.4648 1.3626 0.137 Uiso 1 1 calc R U . . . H25C H 0.5134 0.4469 1.3311 0.137 Uiso 1 1 calc R U . . . C26 C 0.5303(3) 0.39232(8) 1.2009(2) 0.0539(11) Uani 1 1 d . . . . . H26A H 0.5595 0.4055 1.2276 0.065 Uiso 1 1 calc R U . . . H26B H 0.5514 0.3772 1.2222 0.065 Uiso 1 1 calc R U . . . C27 C 0.4378(4) 0.39421(13) 1.2047(3) 0.094(2) Uani 1 1 d D . . . . H27 H 0.4175 0.4106 1.1913 0.113 Uiso 1 1 d R U . G 1 C28 C 0.3892(5) 0.37627(15) 1.1603(5) 0.126(3) Uani 1 1 d . . . . . H28A H 0.4192 0.3729 1.1211 0.151 Uiso 1 1 calc R U . . . H28B H 0.3888 0.3614 1.1870 0.151 Uiso 1 1 calc R U . . . C29 C 0.3029(7) 0.38212(18) 1.1326(7) 0.180(5) Uani 1 1 d . . . . . H29A H 0.3021 0.3953 1.0998 0.270 Uiso 1 1 calc R U . . . H29B H 0.2730 0.3868 1.1702 0.270 Uiso 1 1 calc R U . . . H29C H 0.2760 0.3682 1.1092 0.270 Uiso 1 1 calc R U . . . C30 C 0.4370(10) 0.3903(4) 1.2826(6) 0.136(6) Uani 0.596(10) 1 d D . P H 1 H30A H 0.4493 0.3733 1.2930 0.163 Uiso 0.596(10) 1 calc R U P H 1 H30B H 0.4827 0.3997 1.3081 0.163 Uiso 0.596(10) 1 calc R U P H 1 C30A C 0.404(2) 0.4009(4) 1.2698(10) 0.136(6) Uani 0.404(10) 1 d D . P H 2 H30C H 0.4329 0.4151 1.2917 0.163 Uiso 0.404(10) 1 calc R U P H 2 H30D H 0.3439 0.4040 1.2609 0.163 Uiso 0.404(10) 1 calc R U P H 2 C31 C 0.3589(11) 0.3965(3) 1.3101(9) 0.181(8) Uani 0.596(10) 1 d D . P H 1 H31A H 0.3110 0.3915 1.2773 0.271 Uiso 0.596(10) 1 calc R U P H 1 H31B H 0.3565 0.4137 1.3170 0.271 Uiso 0.596(10) 1 calc R U P H 1 H31C H 0.3579 0.3884 1.3540 0.271 Uiso 0.596(10) 1 calc R U P H 1 C31A C 0.423(2) 0.3793(5) 1.3129(13) 0.181(8) Uani 0.404(10) 1 d D . P H 2 H31D H 0.4603 0.3689 1.2915 0.271 Uiso 0.404(10) 1 calc R U P H 2 H31E H 0.3717 0.3708 1.3170 0.271 Uiso 0.404(10) 1 calc R U P H 2 H31F H 0.4504 0.3840 1.3587 0.271 Uiso 0.404(10) 1 calc R U P H 2 C32 C 0.6198(5) 0.38560(9) 0.9505(3) 0.090(2) Uani 1 1 d D . . . . C33 C 0.6352(3) 0.36033(7) 0.9304(2) 0.0482(10) Uani 1 1 d . . . . . C34 C 0.6228(2) 0.33968(7) 0.96790(19) 0.0399(9) Uani 1 1 d . . . . . C35 C 0.6413(3) 0.31758(7) 0.9427(2) 0.0438(9) Uani 1 1 d . . . . . H35 H 0.6332 0.3037 0.9682 0.053 Uiso 1 1 calc R U . . . C36 C 0.6714(3) 0.31567(7) 0.8806(2) 0.0425(9) Uani 1 1 d . . . . . H36 H 0.6843 0.3005 0.8639 0.051 Uiso 1 1 calc R U . . . C37 C 0.6826(2) 0.33592(7) 0.84290(19) 0.0393(9) Uani 1 1 d . . . . . C38 C 0.6655(3) 0.35793(7) 0.8685(2) 0.0489(10) Uani 1 1 d . . . . . H38 H 0.6748 0.3718 0.8430 0.059 Uiso 1 1 calc R U . . . C39 C 0.5703(3) 0.32223(8) 1.0661(2) 0.0501(10) Uani 1 1 d . . . . . H39A H 0.5654 0.3270 1.1137 0.060 Uiso 1 1 calc R U . . . H39B H 0.6151 0.3103 1.0682 0.060 Uiso 1 1 calc R U . . . C40 C 0.4892(3) 0.31101(10) 1.0337(3) 0.0652(13) Uani 1 1 d . . . . . H40 H 0.4940 0.3071 0.9849 0.078 Uiso 1 1 calc R U . . . C41 C 0.4184(4) 0.32833(14) 1.0338(3) 0.090(2) Uani 1 1 d . . . . . H41A H 0.4098 0.3311 1.0820 0.109 Uiso 1 1 calc R U . . . H41B H 0.4348 0.3437 1.0152 0.109 Uiso 1 1 calc R U . . . C42 C 0.3372(4) 0.32066(19) 0.9933(4) 0.130(3) Uani 1 1 d . . . . . H42A H 0.3466 0.3151 0.9478 0.194 Uiso 1 1 calc R U . . . H42B H 0.2987 0.3341 0.9882 0.194 Uiso 1 1 calc R U . . . H42C H 0.3134 0.3077 1.0175 0.194 Uiso 1 1 calc R U . . . C43 C 0.4748(4) 0.28796(12) 1.0710(3) 0.0886(19) Uani 1 1 d . . . . . H43A H 0.4811 0.2912 1.1209 0.106 Uiso 1 1 calc R U . . . H43B H 0.4171 0.2827 1.0563 0.106 Uiso 1 1 calc R U . . . C44 C 0.5327(5) 0.26810(13) 1.0584(5) 0.124(3) Uani 1 1 d . . . . . H44A H 0.5383 0.2676 1.0096 0.186 Uiso 1 1 calc R U . . . H44B H 0.5103 0.2530 1.0721 0.186 Uiso 1 1 calc R U . . . H44C H 0.5872 0.2709 1.0855 0.186 Uiso 1 1 calc R U . . . C45 C 0.7541(2) 0.34948(7) 0.68488(19) 0.0381(8) Uani 1 1 d . . . . . C46 C 0.7579(2) 0.32827(7) 0.6491(2) 0.0396(9) Uani 1 1 d . . . . . H46 H 0.7395 0.3139 0.6671 0.048 Uiso 1 1 calc R U . . . C47 C 0.7884(3) 0.32832(7) 0.5876(2) 0.0413(9) Uani 1 1 d . . . . . H47 H 0.7902 0.3139 0.5629 0.050 Uiso 1 1 calc R U . . . C48 C 0.8167(2) 0.34916(6) 0.56075(19) 0.0370(8) Uani 1 1 d . . . . . C49 C 0.8121(3) 0.37065(7) 0.59539(19) 0.0393(9) Uani 1 1 d . . . . . C50 C 0.7794(3) 0.37022(7) 0.6577(2) 0.0435(9) Uani 1 1 d . . . . . H50 H 0.7746 0.3847 0.6816 0.052 Uiso 1 1 calc R U . . . C51 C 0.8549(3) 0.32799(8) 0.4631(2) 0.0520(11) Uani 1 1 d . . . . . H51A H 0.8610 0.3318 0.4150 0.062 Uiso 1 1 calc R U . . . H51B H 0.8030 0.3188 0.4624 0.062 Uiso 1 1 calc R U . . . C52 C 0.9271(3) 0.31275(8) 0.4937(2) 0.0589(12) Uani 1 1 d . . . . . H52 H 0.9236 0.3107 0.5437 0.071 Uiso 1 1 calc R U . . . C53 C 0.9189(5) 0.28824(10) 0.4606(3) 0.088(2) Uani 1 1 d . . . . . H53A H 0.9730 0.2800 0.4704 0.105 Uiso 1 1 calc R U . . . H53B H 0.9061 0.2902 0.4102 0.105 Uiso 1 1 calc R U . . . C54 C 0.8520(6) 0.27230(11) 0.4846(4) 0.116(3) Uani 1 1 d . . . . . H54A H 0.8486 0.2573 0.4589 0.174 Uiso 1 1 calc R U . . . H54B H 0.7983 0.2804 0.4763 0.174 Uiso 1 1 calc R U . . . H54C H 0.8665 0.2690 0.5337 0.174 Uiso 1 1 calc R U . . . C55 C 1.0094(4) 0.32479(12) 0.4875(3) 0.0821(17) Uani 1 1 d . . . . . H55A H 1.0190 0.3239 0.4391 0.099 Uiso 1 1 calc R U . . . H55B H 1.0052 0.3418 0.4994 0.099 Uiso 1 1 calc R U . . . C56 C 1.0837(5) 0.31420(18) 0.5325(5) 0.131(3) Uani 1 1 d . . . . . H56A H 1.0906 0.2976 0.5193 0.197 Uiso 1 1 calc R U . . . H56B H 1.0748 0.3149 0.5806 0.197 Uiso 1 1 calc R U . . . H56C H 1.1335 0.3232 0.5266 0.197 Uiso 1 1 calc R U . . . C57 C 0.8373(3) 0.39503(7) 0.5745(2) 0.0480(10) Uani 1 1 d . . . . . C58 C 0.8734(2) 0.41895(6) 0.47819(18) 0.0352(8) Uani 1 1 d . . . . . C59 C 0.9041(2) 0.41697(7) 0.41530(19) 0.0372(8) Uani 1 1 d . . . . . C60 C 0.9231(3) 0.43732(7) 0.38117(19) 0.0413(9) Uani 1 1 d . . . . . H60 H 0.9451 0.4359 0.3392 0.050 Uiso 1 1 calc R U . . . C61 C 0.9108(2) 0.45963(7) 0.40680(18) 0.0376(8) Uani 1 1 d . . . . . C62 C 0.8775(2) 0.46179(7) 0.46847(18) 0.0358(8) Uani 1 1 d . . . . . C63 C 0.8609(2) 0.44139(7) 0.50366(18) 0.0363(8) Uani 1 1 d . . . . . H63 H 0.8405 0.4428 0.5463 0.044 Uiso 1 1 calc R U . . . C64 C 0.9298(3) 0.39054(8) 0.3243(2) 0.0460(10) Uani 1 1 d . . . . . H64A H 0.9027 0.4032 0.2942 0.055 Uiso 1 1 calc R U . . . H64B H 0.9060 0.3752 0.3069 0.055 Uiso 1 1 calc R U . . . C65 C 1.0218(3) 0.39063(8) 0.3201(2) 0.0470(10) Uani 1 1 d . . . . . H65 H 1.0460 0.4056 0.3420 0.056 Uiso 1 1 calc R U . . . C66 C 1.0644(3) 0.36960(9) 0.3598(3) 0.0634(13) Uani 1 1 d . . . . . H66A H 1.0411 0.3677 0.4032 0.076 Uiso 1 1 calc R U . . . H66B H 1.0513 0.3550 0.3324 0.076 Uiso 1 1 calc R U . . . C67 C 1.1578(4) 0.37201(12) 0.3763(4) 0.094(2) Uani 1 1 d . . . . . H67A H 1.1819 0.3728 0.3335 0.140 Uiso 1 1 calc R U . . . H67B H 1.1805 0.3582 0.4031 0.140 Uiso 1 1 calc R U . . . H67C H 1.1715 0.3865 0.4029 0.140 Uiso 1 1 calc R U . . . C68 C 1.0345(3) 0.39085(9) 0.2443(2) 0.0608(12) Uani 1 1 d . . . . . H68A H 1.0923 0.3862 0.2412 0.073 Uiso 1 1 calc R U . . . H68B H 0.9976 0.3788 0.2193 0.073 Uiso 1 1 calc R U . . . C69 C 1.0175(4) 0.41453(10) 0.2089(2) 0.0685(14) Uani 1 1 d . . . . . H69A H 1.0290 0.4134 0.1615 0.103 Uiso 1 1 calc R U . . . H69B H 1.0533 0.4267 0.2334 0.103 Uiso 1 1 calc R U . . . H69C H 0.9593 0.4189 0.2088 0.103 Uiso 1 1 calc R U . . . C70 C 0.9570(3) 0.47801(8) 0.3101(2) 0.0540(12) Uani 1 1 d . . . . . H70A H 0.9166 0.4683 0.2795 0.065 Uiso 1 1 calc R U . . . H70B H 1.0113 0.4698 0.3153 0.065 Uiso 1 1 calc R U . . . C71 C 0.9650(3) 0.50225(8) 0.2782(2) 0.0507(11) Uani 1 1 d . . . . . H71 H 0.9116 0.5109 0.2793 0.061 Uiso 1 1 calc R U . . . C72 C 1.0340(3) 0.51716(9) 0.3171(2) 0.0620(12) Uani 1 1 d . . . . . H72A H 1.0875 0.5091 0.3147 0.074 Uiso 1 1 calc R U . . . H72B H 1.0260 0.5178 0.3660 0.074 Uiso 1 1 calc R U . . . C73 C 1.0392(4) 0.54257(10) 0.2909(3) 0.0806(16) Uani 1 1 d . . . . . H73A H 1.0577 0.5423 0.2456 0.121 Uiso 1 1 calc R U . . . H73B H 1.0789 0.5516 0.3230 0.121 Uiso 1 1 calc R U . . . H73C H 0.9845 0.5501 0.2871 0.121 Uiso 1 1 calc R U . . . C74 C 0.9763(4) 0.49935(10) 0.2034(3) 0.0847(19) Uani 1 1 d D U . . . H74A H 0.9827 0.5154 0.1844 0.102 Uiso 0.513(13) 1 calc R U P I 1 H74B H 1.0294 0.4909 0.2023 0.102 Uiso 0.513(13) 1 calc R U P I 1 H74C H 0.9225 0.4939 0.1786 0.102 Uiso 0.487(13) 1 calc R U P I 2 H74D H 0.9858 0.5154 0.1858 0.102 Uiso 0.487(13) 1 calc R U P I 2 C75A C 0.9139(10) 0.4872(2) 0.1575(5) 0.121(7) Uani 0.513(13) 1 d D U P I 1 H75A H 0.9251 0.4701 0.1592 0.182 Uiso 0.513(13) 1 calc R U P I 1 H75B H 0.9143 0.4931 0.1106 0.182 Uiso 0.513(13) 1 calc R U P I 1 H75C H 0.8594 0.4903 0.1713 0.182 Uiso 0.513(13) 1 calc R U P I 1 C75 C 1.0400(10) 0.4839(2) 0.1817(6) 0.104(6) Uani 0.487(13) 1 d D U P I 2 H75D H 1.0938 0.4920 0.1899 0.156 Uiso 0.487(13) 1 calc R U P I 2 H75E H 1.0260 0.4804 0.1326 0.156 Uiso 0.487(13) 1 calc R U P I 2 H75F H 1.0429 0.4691 0.2079 0.156 Uiso 0.487(13) 1 calc R U P I 2 C76 C 0.8100(3) 0.49052(7) 0.5371(2) 0.0454(10) Uani 1 1 d . . . . . C77 C 0.8146(3) 0.51503(7) 0.56806(19) 0.0393(9) Uani 1 1 d . . . . . C78 C 0.8523(2) 0.53506(7) 0.54351(19) 0.0387(8) Uani 1 1 d . . . . . C79 C 0.8524(3) 0.55662(7) 0.5786(2) 0.0412(9) Uani 1 1 d . . . . . H79 H 0.8763 0.5703 0.5611 0.049 Uiso 1 1 calc R U . . . C80 C 0.8178(3) 0.55818(7) 0.63870(19) 0.0418(9) Uani 1 1 d . . . . . H80 H 0.8179 0.5729 0.6621 0.050 Uiso 1 1 calc R U . . . C81 C 0.7833(2) 0.53844(7) 0.66459(19) 0.0384(8) Uani 1 1 d . . . . . C82 C 0.7805(2) 0.51716(7) 0.6286(2) 0.0408(9) Uani 1 1 d . . . . . H82 H 0.7547 0.5037 0.6457 0.049 Uiso 1 1 calc R U . . . C83 C 0.9208(3) 0.55281(7) 0.4543(2) 0.0453(10) Uani 1 1 d . . . . . H83A H 0.9598 0.5473 0.4235 0.054 Uiso 1 1 calc R U . . . H83B H 0.9526 0.5625 0.4911 0.054 Uiso 1 1 calc R U . . . C84 C 0.8554(3) 0.56831(7) 0.4139(2) 0.0472(10) Uani 1 1 d . . . . . H84 H 0.8174 0.5740 0.4461 0.057 Uiso 1 1 calc R U . . . C85 C 0.8981(3) 0.59000(8) 0.3883(3) 0.0621(13) Uani 1 1 d . . . . . H85A H 0.9483 0.5847 0.3698 0.075 Uiso 1 1 calc R U . . . H85B H 0.8603 0.5973 0.3501 0.075 Uiso 1 1 calc R U . . . C86 C 0.9229(4) 0.60871(9) 0.4424(3) 0.0781(16) Uani 1 1 d . . . . . H86A H 0.9517 0.6217 0.4225 0.117 Uiso 1 1 calc R U . . . H86B H 0.9599 0.6017 0.4808 0.117 Uiso 1 1 calc R U . . . H86C H 0.8733 0.6149 0.4590 0.117 Uiso 1 1 calc R U . . . C87 C 0.8037(3) 0.55404(9) 0.3570(2) 0.0615(12) Uani 1 1 d . . . . . H87A H 0.8384 0.5506 0.3209 0.074 Uiso 1 1 calc R U . . . H87B H 0.7887 0.5387 0.3763 0.074 Uiso 1 1 calc R U . . . C88 C 0.7249(4) 0.56626(12) 0.3241(3) 0.0834(18) Uani 1 1 d . . . . . H88A H 0.6949 0.5558 0.2892 0.125 Uiso 1 1 calc R U . . . H88B H 0.7391 0.5811 0.3026 0.125 Uiso 1 1 calc R U . . . H88C H 0.6898 0.5697 0.3593 0.125 Uiso 1 1 calc R U . . . C89 C 0.7434(3) 0.22450(7) 0.1872(2) 0.0430(9) Uani 1 1 d . . . . . C90 C 0.7740(3) 0.20388(7) 0.1623(2) 0.0462(10) Uani 1 1 d . . . . . H90 H 0.7711 0.1893 0.1862 0.055 Uiso 1 1 calc R U . . . C91 C 0.8088(3) 0.20458(7) 0.1021(2) 0.0452(9) Uani 1 1 d . . . . . H91 H 0.8291 0.1904 0.0846 0.054 Uiso 1 1 calc R U . . . C92 C 0.8144(3) 0.22584(7) 0.06694(19) 0.0411(9) Uani 1 1 d . . . . . C93 C 0.7824(3) 0.24676(7) 0.0913(2) 0.0418(9) Uani 1 1 d . . . . . C94 C 0.7474(3) 0.24549(7) 0.1515(2) 0.0438(9) Uani 1 1 d . . . . . H94 H 0.7253 0.2595 0.1686 0.053 Uiso 1 1 calc R U . . . C95 C 0.7849(3) 0.27148(7) 0.0624(2) 0.0461(10) Uani 1 1 d . . . . . C96 C 0.8802(3) 0.20675(8) -0.0219(2) 0.0467(10) Uani 1 1 d . . . . . H96A H 0.9104 0.1968 0.0150 0.056 Uiso 1 1 calc R U . . . H96B H 0.9201 0.2116 -0.0528 0.056 Uiso 1 1 calc R U . . . C97 C 0.8120(3) 0.19202(8) -0.0623(2) 0.0536(11) Uani 1 1 d . . . . . H97 H 0.7729 0.1870 -0.0302 0.064 Uiso 1 1 calc R U . . . C98 C 0.8508(4) 0.16969(9) -0.0879(3) 0.0747(15) Uani 1 1 d . . . . . H98A H 0.8121 0.1630 -0.1265 0.090 Uiso 1 1 calc R U . . . H98B H 0.9022 0.1742 -0.1059 0.090 Uiso 1 1 calc R U . . . C99 C 0.8718(5) 0.15042(11) -0.0341(4) 0.107(3) Uani 1 1 d . . . . . H99A H 0.8985 0.1371 -0.0543 0.160 Uiso 1 1 calc R U . . . H99B H 0.8208 0.1449 -0.0182 0.160 Uiso 1 1 calc R U . . . H99C H 0.9095 0.1569 0.0048 0.160 Uiso 1 1 calc R U . . . C100 C 0.7634(4) 0.20649(10) -0.1192(3) 0.0749(16) Uani 1 1 d . . . . . H10C H 0.7976 0.2086 -0.1565 0.090 Uiso 1 1 calc R U . . . H10D H 0.7529 0.2224 -0.1012 0.090 Uiso 1 1 calc R U . . . C101 C 0.6814(5) 0.19545(14) -0.1490(3) 0.102(2) Uani 1 1 d . . . . . H10E H 0.6513 0.2063 -0.1825 0.153 Uiso 1 1 calc R U . . . H10F H 0.6484 0.1924 -0.1120 0.153 Uiso 1 1 calc R U . . . H10G H 0.6915 0.1804 -0.1716 0.153 Uiso 1 1 calc R U . . . C102 C 0.8523(2) 0.29773(7) -0.01318(19) 0.0389(8) Uani 1 1 d . . . . . C103 C 0.8848(3) 0.29794(7) -0.07528(19) 0.0408(9) Uani 1 1 d . . . . . C104 C 0.9018(3) 0.31936(8) -0.1051(2) 0.0462(10) Uani 1 1 d . . . . . H104 H 0.9229 0.3194 -0.1476 0.055 Uiso 1 1 calc R U . . . C105 C 0.8884(3) 0.34065(7) -0.07357(19) 0.0413(9) Uani 1 1 d . . . . . C106 C 0.8585(2) 0.34070(7) -0.00991(19) 0.0388(8) Uani 1 1 d . . . . . C107 C 0.8414(2) 0.31932(7) 0.01927(19) 0.0386(8) Uani 1 1 d . . . . . H107 H 0.8217 0.3193 0.0624 0.046 Uiso 1 1 calc R U . . . C108 C 0.9356(3) 0.27388(8) -0.1626(2) 0.0523(11) Uani 1 1 d . . . . . H10A H 0.9628 0.2582 -0.1630 0.063 Uiso 1 1 calc R U . . . H10B H 0.9791 0.2862 -0.1616 0.063 Uiso 1 1 calc R U . . . C109 C 0.8755(3) 0.27660(9) -0.2273(2) 0.0617(12) Uani 1 1 d . . . . . H109 H 0.8486 0.2926 -0.2271 0.074 Uiso 1 1 calc R U . . . C110 C 0.8092(4) 0.25775(10) -0.2328(3) 0.0789(16) Uani 1 1 d . . . . . H11C H 0.7876 0.2567 -0.1884 0.095 Uiso 1 1 calc R U . . . H11D H 0.8346 0.2422 -0.2409 0.095 Uiso 1 1 calc R U . . . C111 C 0.7370(5) 0.26210(12) -0.2895(4) 0.105(2) Uani 1 1 d . . . . . H11I H 0.7575 0.2627 -0.3339 0.158 Uiso 1 1 calc R U . . . H11J H 0.7105 0.2772 -0.2813 0.158 Uiso 1 1 calc R U . . . H11K H 0.6966 0.2492 -0.2898 0.158 Uiso 1 1 calc R U . . . C112 C 0.9211(5) 0.27500(19) -0.2892(3) 0.126(3) Uani 1 1 d D U . . . H999 H 0.9485 0.2593 -0.2879 0.189 Uiso 0.679(2) 1 calc R U P B 1 H998 H 0.8790 0.2753 -0.3309 0.189 Uiso 0.679(2) 1 calc R U P D 1 H997 H 0.8780 0.2699 -0.3271 0.189 Uiso 0.321(2) 1 calc R U P B 2 H996 H 0.9337 0.2917 -0.2994 0.189 Uiso 0.321(2) 1 calc R U P D 2 C113 C 0.9841(7) 0.2931(2) -0.2978(6) 0.105(5) Uani 0.559(11) 1 d D U P B 1 H11S H 0.9580 0.3088 -0.3022 0.157 Uiso 0.559(11) 1 calc R U P B 1 H11T H 1.0089 0.2896 -0.3392 0.157 Uiso 0.559(11) 1 calc R U P B 1 H11U H 1.0274 0.2930 -0.2577 0.157 Uiso 0.559(11) 1 calc R U P B 1 C114 C 0.9159(3) 0.36539(9) -0.1690(2) 0.0562(12) Uani 1 1 d . . . . . H11A H 0.8928 0.3808 -0.1871 0.067 Uiso 1 1 calc R U . . . H11B H 0.8866 0.3526 -0.1972 0.067 Uiso 1 1 calc R U . . . C115 C 1.0077(4) 0.36446(12) -0.1758(3) 0.0832(18) Uani 1 1 d . . . . . H115 H 1.0298 0.3487 -0.1585 0.100 Uiso 1 1 calc R U . . . C116 C 1.0173(6) 0.36631(16) -0.2531(4) 0.125(3) Uani 1 1 d D U . . . H11L H 0.9643 0.3610 -0.2797 0.150 Uiso 0.559(11) 1 calc R U P B 1 H11M H 1.0235 0.3834 -0.2635 0.150 Uiso 0.559(11) 1 calc R U P B 1 H11N H 0.9795 0.3788 -0.2749 0.150 Uiso 0.441(11) 1 calc R U P B 2 H11O H 1.0748 0.3712 -0.2571 0.150 Uiso 0.441(11) 1 calc R U P B 2 C117 C 1.0851(13) 0.3534(3) -0.2810(9) 0.169(9) Uani 0.559(11) 1 d D U P B 1 H11V H 1.1375 0.3558 -0.2504 0.253 Uiso 0.559(11) 1 calc R U P B 1 H11W H 1.0902 0.3595 -0.3268 0.253 Uiso 0.559(11) 1 calc R U P B 1 H11X H 1.0721 0.3364 -0.2840 0.253 Uiso 0.559(11) 1 calc R U P B 1 C118 C 1.0554(5) 0.38305(16) -0.1352(5) 0.120(3) Uani 1 1 d . . . . . H11E H 1.0317 0.3847 -0.0918 0.144 Uiso 1 1 calc R U . . . H11F H 1.0444 0.3982 -0.1605 0.144 Uiso 1 1 calc R U . . . C119 C 1.1461(6) 0.38096(18) -0.1167(6) 0.161(4) Uani 1 1 d . . . . . H11P H 1.1715 0.3787 -0.1584 0.242 Uiso 1 1 calc R U . . . H11Q H 1.1590 0.3673 -0.0862 0.242 Uiso 1 1 calc R U . . . H11R H 1.1679 0.3955 -0.0931 0.242 Uiso 1 1 calc R U . . . C120 C 0.8404(3) 0.36728(7) 0.0858(2) 0.0481(10) Uani 1 1 d . . . . . C121 C 0.8190(3) 0.39230(7) 0.10489(19) 0.0397(9) Uani 1 1 d . . . . . C122 C 0.8278(2) 0.41290(7) 0.06685(19) 0.0396(9) Uani 1 1 d . . . . . C123 C 0.8054(3) 0.43496(7) 0.0915(2) 0.0449(9) Uani 1 1 d . . . . . H123 H 0.8110 0.4489 0.0654 0.054 Uiso 1 1 calc R U . . . C124 C 0.7752(3) 0.43658(7) 0.1531(2) 0.0437(9) Uani 1 1 d . . . . . H124 H 0.7606 0.4516 0.1696 0.052 Uiso 1 1 calc R U . . . C125 C 0.7662(2) 0.41623(7) 0.19126(19) 0.0392(8) Uani 1 1 d . . . . . C126 C 0.7881(3) 0.39428(7) 0.16697(19) 0.0408(9) Uani 1 1 d . . . . . H126 H 0.7818 0.3804 0.1932 0.049 Uiso 1 1 calc R U . . . C127 C 0.8726(3) 0.43059(8) -0.0347(2) 0.0567(12) Uani 1 1 d . . . . . H12A H 0.8243 0.4413 -0.0364 0.068 Uiso 1 1 calc R U . . . H12B H 0.8763 0.4253 -0.0822 0.068 Uiso 1 1 calc R U . . . C128 C 0.9503(3) 0.44415(8) -0.0073(2) 0.0589(12) Uani 1 1 d . . . . . H128 H 0.9451 0.4494 0.0404 0.071 Uiso 1 1 calc R U . . . C129 C 0.9561(5) 0.46650(11) -0.0511(3) 0.092(2) Uani 1 1 d . . . . . H12C H 1.0119 0.4735 -0.0391 0.111 Uiso 1 1 calc R U . . . H12D H 0.9495 0.4619 -0.1001 0.111 Uiso 1 1 calc R U . . . C130 C 0.8921(5) 0.48497(12) -0.0416(6) 0.149(4) Uani 1 1 d . . . . . H13F H 0.9033 0.4995 -0.0662 0.224 Uiso 1 1 calc R U . . . H13G H 0.8946 0.4885 0.0074 0.224 Uiso 1 1 calc R U . . . H13H H 0.8369 0.4790 -0.0597 0.224 Uiso 1 1 calc R U . . . C131 C 1.0286(4) 0.42873(11) -0.0036(3) 0.0833(17) Uani 1 1 d . . . . . H13A H 1.0173 0.4132 0.0167 0.100 Uiso 1 1 calc R U . . . H13B H 1.0399 0.4257 -0.0509 0.100 Uiso 1 1 calc R U . . . C132 C 1.1051(4) 0.43897(14) 0.0370(4) 0.102(2) Uani 1 1 d . . . . . H13C H 1.1236 0.4527 0.0125 0.153 Uiso 1 1 calc R U . . . H13D H 1.1488 0.4269 0.0430 0.153 Uiso 1 1 calc R U . . . H13E H 1.0928 0.4441 0.0820 0.153 Uiso 1 1 calc R U . . . C133 C 0.6969(2) 0.40176(7) 0.3496(2) 0.0392(8) Uani 1 1 d . . . . . C134 C 0.6888(3) 0.42269(7) 0.3858(2) 0.0442(9) Uani 1 1 d . . . . . H134 H 0.7038 0.4375 0.3680 0.053 Uiso 1 1 calc R U . . . C135 C 0.6588(3) 0.42167(7) 0.4476(2) 0.0442(9) Uani 1 1 d . . . . . H135 H 0.6542 0.4359 0.4729 0.053 Uiso 1 1 calc R U . . . C136 C 0.6350(2) 0.40008(7) 0.47380(19) 0.0387(8) Uani 1 1 d . . . . . C137 C 0.6446(2) 0.37878(7) 0.43870(19) 0.0393(9) Uani 1 1 d . . . . . C138 C 0.6770(3) 0.38034(7) 0.3768(2) 0.0425(9) Uani 1 1 d . . . . . H138 H 0.6856 0.3661 0.3527 0.051 Uiso 1 1 calc R U . . . C139 C 0.6257(3) 0.35384(7) 0.4590(2) 0.0456(10) Uani 1 1 d . . . . . C140 C 0.5842(3) 0.41992(8) 0.5690(2) 0.0546(11) Uani 1 1 d . . . . . H14A H 0.6317 0.4310 0.5712 0.065 Uiso 1 1 calc R U . . . H14B H 0.5763 0.4160 0.6166 0.065 Uiso 1 1 calc R U . . . C141 C 0.5066(3) 0.43213(9) 0.5330(3) 0.0605(12) Uani 1 1 d . . . . . H141 H 0.5148 0.4352 0.4844 0.073 Uiso 1 1 calc R U . . . C142 C 0.4954(4) 0.45615(11) 0.5668(4) 0.0879(19) Uani 1 1 d . . . . . H14C H 0.4390 0.4621 0.5500 0.106 Uiso 1 1 calc R U . . . H14D H 0.4992 0.4537 0.6170 0.106 Uiso 1 1 calc R U . . . C143 C 0.5574(5) 0.47492(13) 0.5539(5) 0.131(3) Uani 1 1 d . . . . . H14J H 0.5697 0.4734 0.5068 0.197 Uiso 1 1 calc R U . . . H14K H 0.6085 0.4728 0.5863 0.197 Uiso 1 1 calc R U . . . H14L H 0.5342 0.4907 0.5602 0.197 Uiso 1 1 calc R U . . . C144 C 0.4324(3) 0.41628(11) 0.5317(3) 0.0773(16) Uani 1 1 d . . . . . H14E H 0.4472 0.4002 0.5168 0.093 Uiso 1 1 calc R U . . . H14F H 0.4192 0.4149 0.5791 0.093 Uiso 1 1 calc R U . . . C145 C 0.3562(4) 0.42442(16) 0.4859(4) 0.118(3) Uani 1 1 d . . . . . H14G H 0.3666 0.4243 0.4381 0.178 Uiso 1 1 calc R U . . . H14H H 0.3421 0.4406 0.4988 0.178 Uiso 1 1 calc R U . . . H14I H 0.3101 0.4137 0.4909 0.178 Uiso 1 1 calc R U . . . C146 C 0.5800(2) 0.32832(7) 0.54832(18) 0.0383(8) Uani 1 1 d . . . . . C147 C 0.5489(3) 0.32894(7) 0.6114(2) 0.0416(9) Uani 1 1 d . . . . . C148 C 0.5333(3) 0.30791(8) 0.6437(2) 0.0465(10) Uani 1 1 d . . . . . H148 H 0.5123 0.3084 0.6862 0.056 Uiso 1 1 calc R U . . . C149 C 0.5480(3) 0.28592(7) 0.6148(2) 0.0435(9) Uani 1 1 d . . . . . C150 C 0.5798(2) 0.28514(7) 0.55155(19) 0.0381(8) Uani 1 1 d . . . . . C151 C 0.5944(2) 0.30657(7) 0.52005(19) 0.0398(9) Uani 1 1 d . . . . . H151 H 0.6152 0.3062 0.4774 0.048 Uiso 1 1 calc R U . . . C152 C 0.5061(4) 0.26541(9) 0.7096(2) 0.0640(14) Uani 1 1 d . . . . . H15A H 0.4486 0.2715 0.7042 0.077 Uiso 1 1 calc R U . . . H15B H 0.5418 0.2765 0.7399 0.077 Uiso 1 1 calc R U . . . C153 C 0.5091(4) 0.24117(10) 0.7423(2) 0.0661(14) Uani 1 1 d . . . . . H153 H 0.5648 0.2341 0.7390 0.079 Uiso 1 1 calc R U . . . C154 C 0.5013(5) 0.24362(13) 0.8180(3) 0.097(2) Uani 1 1 d . U . . . H15H H 0.4500 0.2526 0.8219 0.117 Uiso 0.521(9) 1 calc R U P C 1 H15I H 0.4944 0.2275 0.8368 0.117 Uiso 0.521(9) 1 calc R U P C 1 H15J H 0.5538 0.2503 0.8418 0.117 Uiso 0.479(9) 1 calc R U P C 2 H15K H 0.4954 0.2275 0.8368 0.117 Uiso 0.479(9) 1 calc R U P C 2 C155 C 0.4265(12) 0.2596(3) 0.8374(7) 0.107(3) Uani 0.479(9) 1 d . U P C 2 H15O H 0.4319 0.2758 0.8205 0.160 Uiso 0.479(9) 1 calc R U P C 2 H15P H 0.4285 0.2599 0.8874 0.160 Uiso 0.479(9) 1 calc R U P C 2 H15Q H 0.3736 0.2529 0.8163 0.160 Uiso 0.479(9) 1 calc R U P C 2 C156 C 0.4434(4) 0.22471(11) 0.7039(3) 0.0767(16) Uani 1 1 d . . . . . H15C H 0.4494 0.2249 0.6546 0.092 Uiso 1 1 calc R U . . . H15D H 0.3880 0.2312 0.7083 0.092 Uiso 1 1 calc R U . . . C157 C 0.4473(4) 0.19846(12) 0.7292(3) 0.0919(19) Uani 1 1 d . . . . . H15E H 0.4118 0.1886 0.6961 0.138 Uiso 1 1 calc R U . . . H15F H 0.4279 0.1975 0.7740 0.138 Uiso 1 1 calc R U . . . H15G H 0.5046 0.1927 0.7334 0.138 Uiso 1 1 calc R U . . . C158 C 0.6179(4) 0.25885(8) 0.4616(2) 0.0624(13) Uani 1 1 d . . . . . C159 C 0.6293(3) 0.23377(7) 0.4381(2) 0.0439(9) Uani 1 1 d . . . . . C160 C 0.6093(2) 0.21259(7) 0.4694(2) 0.0411(9) Uani 1 1 d . . . . . C161 C 0.6204(3) 0.19086(7) 0.4383(2) 0.0458(10) Uani 1 1 d . . . . . H161 H 0.6053 0.1766 0.4592 0.055 Uiso 1 1 calc R U . . . C162 C 0.6532(3) 0.18983(7) 0.3776(2) 0.0457(10) Uani 1 1 d . . . . . H162 H 0.6617 0.1749 0.3574 0.055 Uiso 1 1 calc R U . . . C163 C 0.6736(3) 0.21041(7) 0.3460(2) 0.0420(9) Uani 1 1 d . . . . . C164 C 0.6612(3) 0.23215(7) 0.3759(2) 0.0462(10) Uani 1 1 d . . . . . H164 H 0.6746 0.2463 0.3537 0.055 Uiso 1 1 calc R U . . . C165 C 0.5581(3) 0.19319(8) 0.5649(2) 0.0513(11) Uani 1 1 d . . . . . H16A H 0.5273 0.1823 0.5309 0.062 Uiso 1 1 calc R U . . . H16B H 0.5210 0.1974 0.5987 0.062 Uiso 1 1 calc R U . . . C166 C 0.6326(3) 0.18039(8) 0.6016(2) 0.0519(11) Uani 1 1 d . . . . . H166 H 0.6695 0.1764 0.5668 0.062 Uiso 1 1 calc R U . . . C167 C 0.6817(4) 0.19612(10) 0.6555(3) 0.0697(14) Uani 1 1 d . . . . . H16E H 0.6878 0.2120 0.6350 0.084 Uiso 1 1 calc R U . . . H16F H 0.6490 0.1982 0.6937 0.084 Uiso 1 1 calc R U . . . C168 C 0.7667(4) 0.18718(13) 0.6848(3) 0.092(2) Uani 1 1 d . . . . . H16G H 0.7986 0.1838 0.6473 0.138 Uiso 1 1 calc R U . . . H16H H 0.7614 0.1726 0.7111 0.138 Uiso 1 1 calc R U . . . H16I H 0.7955 0.1993 0.7151 0.138 Uiso 1 1 calc R U . . . C169 C 0.6043(4) 0.15708(9) 0.6305(2) 0.0651(13) Uani 1 1 d . . . . . H16C H 0.6499 0.1509 0.6646 0.078 Uiso 1 1 calc R U . . . H16D H 0.5566 0.1604 0.6550 0.078 Uiso 1 1 calc R U . . . C170 C 0.5793(4) 0.13794(9) 0.5773(3) 0.0751(15) Uani 1 1 d . . . . . H17C H 0.5311 0.1433 0.5454 0.113 Uiso 1 1 calc R U . . . H17D H 0.5651 0.1234 0.6003 0.113 Uiso 1 1 calc R U . . . H17E H 0.6255 0.1347 0.5519 0.113 Uiso 1 1 calc R U . . . C171 C 0.5149(3) 0.35350(9) 0.7036(2) 0.0520(11) Uani 1 1 d . . . . . H17A H 0.5345 0.3691 0.7228 0.062 Uiso 1 1 calc R U . . . H17B H 0.5434 0.3410 0.7335 0.062 Uiso 1 1 calc R U . . . C172 C 0.4228(3) 0.35161(9) 0.7050(2) 0.0571(12) Uani 1 1 d . . . . . H172 H 0.4033 0.3359 0.6855 0.069 Uiso 1 1 calc R U . . . C173 C 0.3768(4) 0.37096(10) 0.6618(3) 0.0761(16) Uani 1 1 d . . . . . H17F H 0.3846 0.3862 0.6872 0.091 Uiso 1 1 calc R U . . . H17G H 0.4016 0.3727 0.6191 0.091 Uiso 1 1 calc R U . . . C174 C 0.2854(4) 0.36638(13) 0.6432(5) 0.113(3) Uani 1 1 d . . . . . H17M H 0.2610 0.3786 0.6109 0.170 Uiso 1 1 calc R U . . . H17N H 0.2588 0.3669 0.6848 0.170 Uiso 1 1 calc R U . . . H17O H 0.2769 0.3507 0.6218 0.170 Uiso 1 1 calc R U . . . C175 C 0.4061(4) 0.35280(14) 0.7795(3) 0.096(2) Uani 1 1 d . . . . . H17H H 0.4370 0.3664 0.8027 0.115 Uiso 1 1 calc R U . . . H17I H 0.3463 0.3557 0.7799 0.115 Uiso 1 1 calc R U . . . C176 C 0.4311(5) 0.3304(2) 0.8196(4) 0.145(4) Uani 1 1 d . . . . . H17J H 0.3971 0.3171 0.7995 0.217 Uiso 1 1 calc R U . . . H17K H 0.4229 0.3325 0.8675 0.217 Uiso 1 1 calc R U . . . H17L H 0.4897 0.3269 0.8176 0.217 Uiso 1 1 calc R U . . . C177 C 0.6244(6) 0.43694(14) 0.7771(6) 0.136(4) Uani 0.679(2) 1 d D . P D 1 H177 H 0.6432 0.4405 0.8267 0.163 Uiso 0.679(2) 1 calc R U P D 1 C178 C 0.6139(6) 0.31026(14) 0.2849(6) 0.086(3) Uani 0.531(4) 1 d D U P J 1 H178 H 0.6293 0.3093 0.3359 0.103 Uiso 0.531(4) 1 calc R U P J 1 Cl1 Cl 0.5172(4) 0.43378(14) 0.7630(3) 0.222(2) Uani 0.679(2) 1 d D U P D 1 Cl1A Cl 0.7065(7) 0.4369(3) 0.7537(6) 0.222(2) Uani 0.321(2) 1 d D U P D 2 Cl2 Cl 0.6557(4) 0.45971(7) 0.7269(2) 0.200(2) Uani 0.679(2) 1 d D U P D 1 Cl2A Cl 0.5574(9) 0.41059(14) 0.7695(5) 0.200(2) Uani 0.321(2) 1 d D U P D 2 Cl3 Cl 0.6685(3) 0.41034(6) 0.75496(17) 0.1354(12) Uani 0.679(2) 1 d D U P D 1 Cl3A Cl 0.5571(6) 0.45879(13) 0.7845(4) 0.1354(12) Uani 0.321(2) 1 d D U P D 2 Cl4 Cl 0.6823(4) 0.32934(10) 0.2491(3) 0.163(2) Uani 0.531(4) 1 d D U P J 1 Cl4A Cl 0.5992(7) 0.2979(2) 0.2434(6) 0.163(2) Uani 0.249(3) 1 d D U P E 2 Cl4B Cl 0.6377(12) 0.2829(3) 0.2670(7) 0.179(8) Uani 0.219(3) 1 d D U P F 3 Cl5 Cl 0.5158(4) 0.32268(11) 0.2636(3) 0.1507(19) Uani 0.531(4) 1 d D U P J 1 Cl5A Cl 0.7353(8) 0.3324(2) 0.2488(7) 0.1507(19) Uani 0.249(3) 1 d D U P E 2 Cl5B Cl 0.4766(8) 0.2900(2) 0.3172(6) 0.1507(19) Uani 0.219(3) 1 d D U P F 3 Cl6 Cl 0.6118(4) 0.28217(11) 0.2487(3) 0.1065(13) Uani 0.531(4) 1 d D U P J 1 Cl6A Cl 0.7613(5) 0.28857(12) 0.3103(3) 0.1065(13) Uani 0.249(3) 1 d D U P E 2 Cl6B Cl 0.5514(8) 0.32994(17) 0.2574(5) 0.1065(13) Uani 0.219(3) 1 d D U P F 3 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 O1 0.069(2) 0.0472(16) 0.0395(15) -0.0028(12) 0.0200(14) -0.0021(14) O2 0.123(3) 0.0493(19) 0.078(2) 0.0060(17) 0.063(2) 0.009(2) O3 0.071(2) 0.0469(17) 0.0376(15) -0.0025(12) 0.0196(14) -0.0014(14) O4 0.079(2) 0.0479(17) 0.0517(17) 0.0053(13) 0.0298(16) -0.0090(15) O5 0.143(6) 0.048(3) 0.047(3) 0.004(2) 0.027(3) 0.011(3) O5A 0.143(6) 0.048(3) 0.047(3) 0.004(2) 0.027(3) 0.011(3) O6 0.0599(19) 0.0486(16) 0.0422(15) 0.0065(12) 0.0180(13) -0.0008(14) O7 0.070(2) 0.0381(15) 0.0436(15) -0.0015(12) 0.0257(14) 0.0040(13) O8 0.225(6) 0.051(2) 0.054(2) -0.0129(17) 0.062(3) -0.046(3) O9 0.0583(18) 0.0388(15) 0.0389(14) 0.0002(11) 0.0178(13) 0.0059(13) O10 0.0675(19) 0.0387(15) 0.0389(14) 0.0099(11) 0.0232(13) 0.0100(13) O11 0.079(2) 0.0453(18) 0.114(3) -0.0156(18) 0.062(2) -0.0112(17) O12 0.0667(19) 0.0368(15) 0.0431(15) 0.0018(12) 0.0250(14) 0.0014(13) O13 0.067(2) 0.0508(17) 0.0410(15) 0.0163(13) 0.0213(14) 0.0105(14) O14 0.446(12) 0.042(2) 0.109(4) 0.014(2) 0.176(6) 0.023(4) O15 0.068(2) 0.0424(16) 0.0441(15) 0.0108(12) 0.0240(14) 0.0033(14) O16 0.084(3) 0.0475(18) 0.088(2) 0.0139(17) 0.051(2) 0.0140(17) O17 0.070(2) 0.0425(16) 0.0469(16) -0.0062(12) 0.0270(15) -0.0043(14) O18 0.085(2) 0.0429(16) 0.0460(16) -0.0072(13) 0.0286(16) -0.0038(15) O19 0.078(2) 0.0471(17) 0.0477(17) 0.0023(13) 0.0237(15) -0.0114(15) O20 0.151(4) 0.0483(19) 0.0460(18) 0.0049(15) 0.020(2) 0.019(2) O21 0.077(2) 0.0426(16) 0.0448(16) 0.0044(12) 0.0247(15) -0.0030(15) O22 0.0584(19) 0.0477(16) 0.0445(15) -0.0001(12) 0.0167(14) 0.0086(14) O23 0.166(4) 0.0450(19) 0.059(2) -0.0048(16) 0.058(2) -0.012(2) O24 0.068(2) 0.0522(18) 0.0442(16) 0.0000(13) 0.0237(14) 0.0061(15) N1 0.046(2) 0.0420(19) 0.0423(18) 0.0016(14) 0.0140(15) 0.0022(15) N2 0.055(2) 0.0375(18) 0.0421(18) 0.0049(14) 0.0168(16) 0.0059(15) N3 0.054(2) 0.0409(18) 0.0367(17) 0.0015(14) 0.0141(15) 0.0026(15) N4 0.052(2) 0.0387(18) 0.0375(17) 0.0043(14) 0.0137(15) -0.0006(15) N5 0.049(2) 0.0415(19) 0.0372(17) 0.0023(14) 0.0096(15) -0.0023(15) N6 0.052(2) 0.0413(19) 0.0414(18) 0.0004(14) 0.0148(15) -0.0039(15) N7 0.0434(18) 0.0321(16) 0.0369(16) 0.0003(13) 0.0106(14) -0.0001(13) N8 0.0462(19) 0.0344(16) 0.0387(17) 0.0007(13) 0.0154(14) 0.0034(14) N9 0.047(2) 0.0427(19) 0.0412(18) 0.0028(14) 0.0112(15) -0.0001(15) N10 0.050(2) 0.0408(18) 0.0381(17) 0.0003(14) 0.0139(15) -0.0019(15) N11 0.0457(19) 0.0394(18) 0.0397(17) 0.0007(14) 0.0132(15) 0.0017(14) N12 0.050(2) 0.0424(18) 0.0361(17) 0.0086(14) 0.0160(15) 0.0044(15) N13 0.053(2) 0.0388(19) 0.0465(19) 0.0042(15) 0.0154(16) -0.0002(15) N14 0.055(2) 0.0423(19) 0.0456(19) 0.0045(15) 0.0179(16) 0.0019(16) N15 0.055(2) 0.0367(18) 0.0430(18) -0.0033(14) 0.0191(16) -0.0023(15) N16 0.049(2) 0.0365(17) 0.0384(17) 0.0013(13) 0.0093(15) -0.0008(14) C1 0.048(2) 0.042(2) 0.0338(19) 0.0035(16) 0.0103(17) 0.0073(17) C2 0.048(2) 0.040(2) 0.044(2) 0.0088(17) 0.0115(18) -0.0003(17) C3 0.051(2) 0.040(2) 0.040(2) -0.0035(17) 0.0100(18) 0.0039(18) C4 0.044(2) 0.044(2) 0.0324(19) -0.0014(16) 0.0085(16) -0.0017(17) C5 0.050(2) 0.041(2) 0.037(2) 0.0014(16) 0.0093(18) 0.0002(18) C6 0.055(3) 0.039(2) 0.039(2) -0.0002(17) 0.0132(18) 0.0043(18) C7 0.058(3) 0.047(2) 0.039(2) 0.0029(18) 0.0159(19) -0.001(2) C8 0.059(3) 0.051(2) 0.042(2) -0.0062(18) 0.019(2) 0.001(2) C9 0.062(3) 0.056(3) 0.039(2) -0.0002(19) 0.011(2) 0.002(2) C10 0.086(4) 0.067(3) 0.067(3) -0.017(3) 0.018(3) -0.006(3) C11 0.111(6) 0.066(4) 0.111(5) -0.015(4) -0.008(4) 0.014(4) C11A 0.21(2) 0.27(3) 0.106(15) -0.027(18) 0.047(17) 0.04(2) C11B 0.085(11) 0.149(12) 0.047(7) 0.003(7) 0.015(7) 0.019(10) C12 0.103(5) 0.077(4) 0.055(3) 0.007(3) -0.004(3) 0.002(3) C13 0.114(6) 0.151(7) 0.079(4) 0.012(5) -0.022(4) 0.037(5) C14 0.041(2) 0.040(2) 0.0343(19) 0.0042(16) 0.0064(16) -0.0009(16) C15 0.042(2) 0.043(2) 0.041(2) 0.0009(17) 0.0044(17) 0.0017(17) C15B 0.178(9) 0.085(6) 0.061(5) 0.000(4) 0.034(6) -0.006(6) C16 0.047(2) 0.051(2) 0.036(2) 0.0017(17) 0.0112(18) -0.0034(19) C17 0.046(2) 0.043(2) 0.037(2) 0.0038(16) 0.0096(17) -0.0040(17) C17A 0.213(12) 0.092(7) 0.097(9) -0.012(6) 0.009(8) -0.006(7) C17B 0.111(6) 0.076(5) 0.070(4) -0.015(4) 0.015(5) 0.007(4) C17C 0.111(6) 0.076(5) 0.070(4) -0.015(4) 0.015(5) 0.007(4) C18 0.040(2) 0.044(2) 0.0350(19) 0.0025(16) 0.0061(16) 0.0006(17) C19 0.048(2) 0.046(2) 0.0346(19) 0.0013(17) 0.0131(17) -0.0001(18) C20 0.058(3) 0.048(2) 0.042(2) -0.0032(18) 0.016(2) 0.003(2) C21 0.060(3) 0.048(2) 0.044(2) -0.0029(18) 0.009(2) -0.001(2) C22 0.073(3) 0.051(3) 0.066(3) 0.005(2) 0.008(3) -0.006(2) C23 0.071(4) 0.069(4) 0.099(4) -0.003(3) -0.001(3) -0.015(3) C24 0.089(4) 0.086(4) 0.042(3) -0.003(2) 0.017(3) 0.001(3) C25 0.077(4) 0.142(6) 0.060(3) 0.022(4) 0.025(3) -0.005(4) C26 0.067(3) 0.056(3) 0.040(2) 0.0109(19) 0.013(2) -0.007(2) C27 0.093(5) 0.100(5) 0.101(5) -0.012(4) 0.053(4) -0.026(4) C28 0.090(6) 0.112(6) 0.185(9) -0.018(6) 0.048(6) -0.033(5) C29 0.127(8) 0.112(8) 0.276(15) 0.022(8) -0.050(9) -0.030(6) C30 0.130(16) 0.134(17) 0.169(11) 0.024(10) 0.107(11) 0.011(9) C30A 0.130(16) 0.134(17) 0.169(11) 0.024(10) 0.107(11) 0.011(9) C31 0.239(19) 0.182(15) 0.156(11) 0.079(11) 0.145(13) 0.084(12) C31A 0.239(19) 0.182(15) 0.156(11) 0.079(11) 0.145(13) 0.084(12) C32 0.179(7) 0.044(3) 0.060(3) 0.011(2) 0.059(4) 0.017(3) C33 0.066(3) 0.042(2) 0.040(2) 0.0060(17) 0.016(2) 0.002(2) C34 0.040(2) 0.044(2) 0.0357(19) 0.0029(16) 0.0072(16) -0.0034(17) C35 0.051(2) 0.038(2) 0.044(2) 0.0076(17) 0.0107(19) -0.0050(18) C36 0.050(2) 0.032(2) 0.047(2) -0.0002(16) 0.0114(19) -0.0014(17) C37 0.039(2) 0.041(2) 0.038(2) 0.0036(16) 0.0067(16) -0.0027(17) C38 0.071(3) 0.037(2) 0.042(2) 0.0066(17) 0.019(2) 0.000(2) C39 0.061(3) 0.053(3) 0.038(2) 0.0061(18) 0.015(2) -0.008(2) C40 0.058(3) 0.088(4) 0.051(3) 0.001(2) 0.015(2) -0.017(3) C41 0.063(4) 0.129(6) 0.081(4) 0.016(4) 0.016(3) 0.002(4) C42 0.061(4) 0.230(11) 0.098(5) 0.007(6) 0.013(4) -0.002(5) C43 0.095(5) 0.093(5) 0.082(4) -0.003(3) 0.023(3) -0.040(4) C44 0.126(7) 0.069(4) 0.182(9) -0.005(5) 0.037(6) -0.029(4) C45 0.041(2) 0.038(2) 0.0368(19) 0.0010(16) 0.0099(16) -0.0022(16) C46 0.039(2) 0.035(2) 0.045(2) 0.0037(16) 0.0091(17) -0.0033(16) C47 0.047(2) 0.033(2) 0.044(2) -0.0056(16) 0.0068(18) 0.0024(17) C48 0.041(2) 0.0334(19) 0.038(2) 0.0003(15) 0.0100(16) 0.0007(16) C49 0.047(2) 0.037(2) 0.0355(19) 0.0008(15) 0.0089(17) -0.0013(17) C50 0.054(3) 0.038(2) 0.041(2) -0.0024(16) 0.0152(18) -0.0035(18) C51 0.077(3) 0.044(2) 0.039(2) -0.0068(18) 0.019(2) 0.003(2) C52 0.080(3) 0.046(2) 0.056(3) 0.002(2) 0.029(2) 0.012(2) C53 0.139(6) 0.057(3) 0.076(4) -0.005(3) 0.045(4) 0.023(4) C54 0.166(8) 0.048(3) 0.140(7) -0.013(4) 0.040(6) -0.010(4) C55 0.081(4) 0.085(4) 0.086(4) 0.011(3) 0.033(3) 0.013(3) C56 0.080(5) 0.181(9) 0.141(7) 0.029(6) 0.039(5) 0.026(5) C57 0.071(3) 0.038(2) 0.038(2) -0.0023(17) 0.016(2) -0.007(2) C58 0.039(2) 0.0353(19) 0.0325(18) 0.0011(15) 0.0072(15) 0.0002(15) C59 0.041(2) 0.036(2) 0.0354(19) -0.0001(15) 0.0080(16) 0.0049(16) C60 0.051(2) 0.043(2) 0.0329(19) 0.0047(16) 0.0158(17) 0.0090(18) C61 0.044(2) 0.038(2) 0.0317(18) 0.0073(15) 0.0092(16) 0.0074(16) C62 0.036(2) 0.036(2) 0.0350(19) 0.0021(15) 0.0057(16) 0.0041(15) C63 0.041(2) 0.040(2) 0.0303(18) 0.0012(15) 0.0105(16) 0.0023(16) C64 0.055(3) 0.045(2) 0.039(2) -0.0050(17) 0.0110(19) 0.0071(19) C65 0.054(3) 0.044(2) 0.046(2) -0.0023(18) 0.0150(19) 0.0078(19) C66 0.068(3) 0.048(3) 0.075(3) 0.003(2) 0.014(3) 0.014(2) C67 0.072(4) 0.082(4) 0.123(5) 0.014(4) 0.002(4) 0.027(3) C68 0.074(3) 0.062(3) 0.051(3) -0.007(2) 0.024(2) 0.008(2) C69 0.080(4) 0.079(4) 0.049(3) 0.004(2) 0.019(3) -0.006(3) C70 0.079(3) 0.047(2) 0.040(2) 0.0102(18) 0.024(2) 0.018(2) C71 0.069(3) 0.044(2) 0.043(2) 0.0106(18) 0.020(2) 0.013(2) C72 0.064(3) 0.070(3) 0.055(3) 0.009(2) 0.015(2) 0.009(2) C73 0.093(4) 0.069(4) 0.082(4) 0.004(3) 0.022(3) -0.013(3) C74 0.153(6) 0.056(3) 0.053(3) 0.011(2) 0.044(3) 0.001(3) C75A 0.230(19) 0.084(9) 0.050(6) -0.006(6) 0.020(8) -0.059(11) C75 0.191(17) 0.069(8) 0.069(8) 0.015(6) 0.074(10) 0.034(9) C76 0.052(3) 0.039(2) 0.048(2) -0.0007(17) 0.0178(19) 0.0023(18) C77 0.046(2) 0.0341(19) 0.040(2) 0.0029(16) 0.0127(17) 0.0068(17) C78 0.042(2) 0.039(2) 0.0356(19) 0.0043(16) 0.0101(16) 0.0029(16) C79 0.050(2) 0.0309(19) 0.044(2) 0.0018(16) 0.0114(18) -0.0036(17) C80 0.051(2) 0.036(2) 0.039(2) -0.0001(16) 0.0103(18) 0.0011(17) C81 0.042(2) 0.038(2) 0.0360(19) 0.0046(16) 0.0090(16) 0.0080(16) C82 0.045(2) 0.037(2) 0.043(2) 0.0085(16) 0.0164(18) 0.0055(17) C83 0.055(3) 0.039(2) 0.046(2) 0.0039(17) 0.0227(19) -0.0012(18) C84 0.058(3) 0.045(2) 0.041(2) -0.0019(17) 0.0101(19) 0.0052(19) C85 0.079(4) 0.047(3) 0.062(3) 0.009(2) 0.014(3) 0.004(2) C86 0.081(4) 0.045(3) 0.103(4) 0.007(3) -0.005(3) -0.004(3) C87 0.078(3) 0.054(3) 0.053(3) -0.008(2) 0.008(2) 0.005(2) C88 0.085(4) 0.092(4) 0.068(3) -0.025(3) -0.004(3) 0.011(3) C89 0.047(2) 0.040(2) 0.043(2) 0.0006(17) 0.0134(18) -0.0014(17) C90 0.055(3) 0.042(2) 0.044(2) 0.0026(17) 0.0132(19) -0.0032(19) C91 0.053(3) 0.036(2) 0.048(2) -0.0028(17) 0.0124(19) 0.0000(18) C92 0.045(2) 0.044(2) 0.036(2) -0.0037(16) 0.0113(17) -0.0034(17) C93 0.050(2) 0.039(2) 0.038(2) 0.0011(16) 0.0110(18) 0.0004(17) C94 0.049(2) 0.040(2) 0.046(2) -0.0002(17) 0.0171(19) 0.0005(18) C95 0.054(3) 0.043(2) 0.043(2) 0.0028(18) 0.0136(19) 0.0002(19) C96 0.049(2) 0.048(2) 0.046(2) -0.0077(18) 0.0181(19) -0.0004(19) C97 0.063(3) 0.053(3) 0.044(2) 0.0007(19) 0.007(2) 0.000(2) C98 0.091(4) 0.059(3) 0.073(3) -0.018(3) 0.008(3) -0.008(3) C99 0.108(5) 0.057(4) 0.140(6) -0.016(4) -0.034(5) 0.016(3) C100 0.102(5) 0.066(3) 0.054(3) 0.008(2) 0.003(3) -0.004(3) C101 0.100(5) 0.131(6) 0.067(4) 0.015(4) -0.018(4) 0.007(4) C102 0.042(2) 0.040(2) 0.0355(19) -0.0002(16) 0.0077(16) -0.0038(17) C103 0.046(2) 0.041(2) 0.036(2) -0.0048(16) 0.0090(17) -0.0044(17) C104 0.052(3) 0.051(2) 0.038(2) -0.0036(18) 0.0157(18) -0.0071(19) C105 0.045(2) 0.043(2) 0.037(2) 0.0016(16) 0.0083(17) -0.0106(17) C106 0.042(2) 0.041(2) 0.0342(19) -0.0035(16) 0.0053(16) -0.0041(17) C107 0.042(2) 0.042(2) 0.0337(19) -0.0024(16) 0.0108(16) -0.0041(17) C108 0.059(3) 0.057(3) 0.044(2) -0.0083(19) 0.016(2) -0.006(2) C109 0.071(3) 0.064(3) 0.051(3) -0.005(2) 0.012(2) -0.010(2) C110 0.091(4) 0.055(3) 0.087(4) 0.006(3) 0.000(3) -0.011(3) C111 0.097(5) 0.078(4) 0.125(6) 0.010(4) -0.036(4) -0.022(4) C112 0.116(6) 0.208(10) 0.056(4) -0.001(5) 0.021(4) -0.029(6) C113 0.067(7) 0.187(14) 0.062(6) 0.035(8) 0.015(5) -0.004(7) C114 0.066(3) 0.063(3) 0.041(2) 0.010(2) 0.012(2) -0.006(2) C115 0.087(4) 0.095(4) 0.074(4) 0.023(3) 0.032(3) -0.009(3) C116 0.132(7) 0.143(7) 0.115(6) 0.023(5) 0.067(5) 0.007(6) C117 0.24(2) 0.153(16) 0.128(13) 0.041(11) 0.090(15) 0.077(15) C118 0.104(6) 0.124(7) 0.132(7) 0.008(5) 0.016(5) -0.041(5) C119 0.110(7) 0.131(8) 0.241(13) -0.017(8) 0.018(8) -0.032(6) C120 0.063(3) 0.043(2) 0.038(2) 0.0038(18) 0.0053(19) 0.002(2) C121 0.045(2) 0.037(2) 0.037(2) 0.0014(16) 0.0036(17) -0.0048(17) C122 0.043(2) 0.039(2) 0.038(2) 0.0050(16) 0.0060(17) -0.0025(17) C123 0.053(3) 0.036(2) 0.047(2) 0.0107(17) 0.0130(19) -0.0009(18) C124 0.047(2) 0.033(2) 0.052(2) 0.0039(17) 0.0101(19) 0.0020(17) C125 0.037(2) 0.040(2) 0.041(2) 0.0025(16) 0.0081(16) 0.0000(16) C126 0.046(2) 0.036(2) 0.040(2) 0.0028(16) 0.0077(17) -0.0021(17) C127 0.082(3) 0.049(3) 0.041(2) 0.0076(19) 0.016(2) -0.004(2) C128 0.078(3) 0.049(3) 0.053(3) 0.006(2) 0.022(2) -0.007(2) C129 0.118(6) 0.070(4) 0.089(4) 0.026(3) 0.014(4) -0.028(4) C130 0.121(7) 0.056(4) 0.254(12) 0.059(6) -0.028(7) -0.010(4) C131 0.085(4) 0.072(4) 0.099(4) 0.003(3) 0.034(4) 0.001(3) C132 0.064(4) 0.118(6) 0.125(6) 0.011(5) 0.018(4) -0.008(4) C133 0.037(2) 0.040(2) 0.042(2) 0.0015(16) 0.0091(17) 0.0040(16) C134 0.045(2) 0.039(2) 0.051(2) 0.0033(17) 0.0142(19) -0.0006(17) C135 0.048(2) 0.037(2) 0.049(2) -0.0069(17) 0.0114(19) 0.0025(17) C136 0.036(2) 0.046(2) 0.0350(19) -0.0017(16) 0.0075(16) 0.0055(16) C137 0.042(2) 0.037(2) 0.040(2) -0.0010(16) 0.0078(17) -0.0011(16) C138 0.050(2) 0.036(2) 0.043(2) -0.0046(16) 0.0103(18) 0.0006(17) C139 0.057(3) 0.044(2) 0.037(2) -0.0009(18) 0.0130(19) 0.0010(19) C140 0.068(3) 0.057(3) 0.042(2) -0.0094(19) 0.019(2) 0.006(2) C141 0.063(3) 0.060(3) 0.064(3) 0.000(2) 0.026(2) 0.011(2) C142 0.084(4) 0.076(4) 0.111(5) -0.020(3) 0.039(4) 0.010(3) C143 0.122(7) 0.070(4) 0.215(10) -0.039(5) 0.067(7) 0.000(4) C144 0.065(4) 0.082(4) 0.087(4) 0.003(3) 0.019(3) 0.010(3) C145 0.072(5) 0.136(7) 0.146(7) 0.009(6) 0.013(5) 0.012(4) C146 0.039(2) 0.045(2) 0.0318(18) 0.0041(16) 0.0070(16) 0.0022(17) C147 0.041(2) 0.045(2) 0.039(2) 0.0031(17) 0.0069(17) 0.0061(17) C148 0.051(3) 0.055(3) 0.036(2) 0.0098(18) 0.0139(18) 0.010(2) C149 0.046(2) 0.049(2) 0.036(2) 0.0139(17) 0.0090(17) 0.0100(18) C150 0.034(2) 0.046(2) 0.0345(19) 0.0066(16) 0.0066(16) 0.0079(16) C151 0.041(2) 0.047(2) 0.0328(19) 0.0029(16) 0.0120(16) 0.0015(17) C152 0.086(4) 0.067(3) 0.046(2) 0.019(2) 0.032(2) 0.021(3) C153 0.075(4) 0.077(3) 0.049(3) 0.020(2) 0.017(2) 0.007(3) C154 0.138(6) 0.099(5) 0.060(3) 0.024(3) 0.031(4) -0.007(4) C155 0.178(9) 0.085(6) 0.061(5) 0.000(4) 0.034(6) -0.006(6) C156 0.068(4) 0.103(5) 0.059(3) 0.013(3) 0.009(3) 0.003(3) C157 0.099(5) 0.106(5) 0.074(4) 0.006(3) 0.019(3) -0.012(4) C158 0.101(4) 0.045(3) 0.049(3) 0.011(2) 0.034(3) 0.012(2) C159 0.053(2) 0.042(2) 0.038(2) 0.0067(17) 0.0127(18) 0.0007(18) C160 0.041(2) 0.044(2) 0.039(2) 0.0100(17) 0.0081(17) 0.0029(17) C161 0.058(3) 0.037(2) 0.044(2) 0.0096(17) 0.0123(19) -0.0025(18) C162 0.053(3) 0.039(2) 0.046(2) 0.0021(17) 0.0079(19) 0.0018(18) C163 0.045(2) 0.044(2) 0.039(2) 0.0050(17) 0.0110(17) 0.0010(18) C164 0.058(3) 0.039(2) 0.045(2) 0.0072(17) 0.0159(19) -0.0007(19) C165 0.061(3) 0.049(2) 0.048(2) 0.0113(19) 0.019(2) -0.004(2) C166 0.066(3) 0.051(3) 0.041(2) 0.0064(19) 0.012(2) 0.000(2) C167 0.085(4) 0.060(3) 0.063(3) -0.001(2) 0.006(3) 0.003(3) C168 0.081(4) 0.120(6) 0.070(4) -0.022(4) -0.003(3) 0.004(4) C169 0.089(4) 0.051(3) 0.057(3) 0.011(2) 0.020(3) 0.004(3) C170 0.095(4) 0.049(3) 0.081(4) 0.012(3) 0.011(3) -0.008(3) C171 0.054(3) 0.065(3) 0.038(2) -0.0043(19) 0.0090(19) 0.003(2) C172 0.058(3) 0.064(3) 0.051(3) -0.005(2) 0.015(2) 0.008(2) C173 0.067(4) 0.059(3) 0.102(4) -0.008(3) 0.011(3) 0.012(3) C174 0.079(5) 0.084(5) 0.167(8) -0.004(5) -0.012(5) 0.025(4) C175 0.092(5) 0.139(6) 0.064(4) -0.004(4) 0.038(3) 0.004(4) C176 0.108(6) 0.258(12) 0.073(4) 0.048(6) 0.030(4) -0.006(7) C177 0.213(12) 0.092(7) 0.097(9) -0.012(6) 0.009(8) -0.006(7) C178 0.111(6) 0.076(5) 0.070(4) -0.015(4) 0.015(5) 0.007(4) Cl1 0.203(5) 0.294(7) 0.180(4) 0.049(4) 0.060(4) 0.055(5) Cl1A 0.203(5) 0.294(7) 0.180(4) 0.049(4) 0.060(4) 0.055(5) Cl2 0.352(6) 0.096(2) 0.134(3) 0.0002(19) -0.031(3) -0.060(3) Cl2A 0.352(6) 0.096(2) 0.134(3) 0.0002(19) -0.031(3) -0.060(3) Cl3 0.199(4) 0.104(2) 0.1062(19) 0.0070(15) 0.033(2) 0.036(2) Cl3A 0.199(4) 0.104(2) 0.1062(19) 0.0070(15) 0.033(2) 0.036(2) Cl4 0.212(6) 0.161(4) 0.110(3) -0.045(3) -0.002(3) -0.018(4) Cl4A 0.212(6) 0.161(4) 0.110(3) -0.045(3) -0.002(3) -0.018(4) Cl4B 0.375(19) 0.105(8) 0.066(7) 0.012(6) 0.059(10) 0.114(11) Cl5 0.168(4) 0.152(4) 0.139(3) 0.009(3) 0.043(3) 0.044(3) Cl5A 0.168(4) 0.152(4) 0.139(3) 0.009(3) 0.043(3) 0.044(3) Cl5B 0.168(4) 0.152(4) 0.139(3) 0.009(3) 0.043(3) 0.044(3) Cl6 0.157(3) 0.088(2) 0.074(2) -0.0125(17) 0.016(2) 0.015(2) Cl6A 0.157(3) 0.088(2) 0.074(2) -0.0125(17) 0.016(2) 0.015(2) Cl6B 0.157(3) 0.088(2) 0.074(2) -0.0125(17) 0.016(2) 0.015(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C4 O1 C8 119.7(3) C15 O3 C20 118.6(3) C17 O4 C26 119.8(3) C34 O6 C39 119.6(3) C48 O7 C51 118.7(3) C59 O9 C64 118.5(3) C61 O10 C70 116.1(3) C78 O12 C83 119.4(3) C149 O13 C152 116.1(3) C160 O15 C165 119.0(3) C92 O17 C96 120.3(3) C103 O18 C108 119.5(3) C105 O19 C114 120.1(3) C122 O21 C127 119.8(3) C136 O22 C140 119.2(3) C147 O24 C171 118.9(3) N2 N1 C81 114.0(3) N1 N2 C1 114.8(3) C7 N3 C14 125.8(3) C7 N3 H3 117.1 C14 N3 H3 117.1 C32 N4 C18 126.2(4) C32 N4 H4 116.9 C18 N4 H4 116.9 N6 N5 C37 113.2(3) N5 N6 C45 115.3(3) C57 N7 C58 126.9(3) C57 N7 H7 116.6 C58 N7 H7 116.6 C76 N8 C62 125.2(3) C76 N8 H8 117.4 C62 N8 H8 117.4 N10 N9 C125 112.6(3) N9 N10 C133 115.8(3) C139 N11 C146 126.4(3) C139 N11 H11 116.8 C146 N11 H11 116.8 C158 N12 C150 125.9(3) C158 N12 H12 117.1 C150 N12 H12 117.1 N14 N13 C163 113.7(3) N13 N14 C89 115.1(3) C95 N15 C102 125.4(3) C95 N15 H15 117.3 C102 N15 H15 117.3 C120 N16 C106 126.4(3) C120 N16 H16 116.8 C106 N16 H16 116.8 C6 C1 C2 119.6(3) C6 C1 N2 115.5(3) C2 C1 N2 124.9(3) C3 C2 C1 119.6(4) C3 C2 H2 120.2 C1 C2 H2 120.2 C2 C3 C4 121.0(4) C2 C3 H3A 119.5 C4 C3 H3A 119.5 O1 C4 C3 123.2(3) O1 C4 C5 116.8(3) C3 C4 C5 120.0(3) C4 C5 C6 117.7(4) C4 C5 C7 128.6(3) C6 C5 C7 113.7(3) C1 C6 C5 122.1(4) C1 C6 H6 119.0 C5 C6 H6 119.0 O2 C7 N3 122.3(4) O2 C7 C5 119.5(4) N3 C7 C5 118.2(4) O1 C8 C9 113.9(4) O1 C8 H8A 108.8 C9 C8 H8A 108.8 O1 C8 H8B 108.8 C9 C8 H8B 108.8 H8A C8 H8B 107.7 C8 C9 C12 112.2(4) C8 C9 C10 108.9(4) C12 C9 C10 112.6(4) C8 C9 H9 107.6 C12 C9 H9 107.6 C10 C9 H9 107.6 C11 C10 C9 115.6(5) C11 C10 H10H 108.4 C9 C10 H10H 108.4 C11 C10 H10I 108.4 C9 C10 H10I 108.4 H10H C10 H10I 107.4 C10 C11 H0AA 109.5 C10 C11 H 109.5 H0AA C11 H 109.5 C10 C11 HA 109.5 H0AA C11 HA 109.5 H C11 HA 109.5 C112 C11A H11Y 109.5 C112 C11A HB 109.5 H11Y C11A HB 109.5 C112 C11A HC 109.5 H11Y C11A HC 109.5 HB C11A HC 109.5 C116 C11B H11Z 109.5 C116 C11B HD 109.5 H11Z C11B HD 109.5 C116 C11B HE 109.5 H11Z C11B HE 109.5 HD C11B HE 109.5 C13 C12 C9 114.9(5) C13 C12 H12E 108.5 C9 C12 H12E 108.5 C13 C12 H12F 108.5 C9 C12 H12F 108.5 H12E C12 H12F 107.5 C12 C13 H13I 109.5 C12 C13 H13J 109.5 H13I C13 H13J 109.5 C12 C13 H13K 109.5 H13I C13 H13K 109.5 H13J C13 H13K 109.5 C19 C14 C15 118.5(3) C19 C14 N3 124.1(3) C15 C14 N3 117.4(3) O3 C15 C16 125.3(4) O3 C15 C14 114.9(3) C16 C15 C14 119.7(4) C154 C15B H15L 109.5 C154 C15B H15M 109.5 H15L C15B H15M 109.5 C154 C15B H15N 109.5 H15L C15B H15N 109.5 H15M C15B H15N 109.5 C15 C16 C17 121.3(4) C15 C16 H16J 119.4 C17 C16 H16J 119.4 O4 C17 C16 125.8(3) O4 C17 C18 114.9(3) C16 C17 C18 119.2(4) Cl3A C17A Cl2A 104.0(8) Cl3A C17A Cl1A 111.9(10) Cl2A C17A Cl1A 113.3(10) Cl3A C17A H17P 109.2 Cl2A C17A H17P 109.2 Cl1A C17A H17P 109.2 Cl4A C17B Cl5A 117.9(10) Cl4A C17B Cl6A 111.0(8) Cl5A C17B Cl6A 106.9(8) Cl4A C17B H17Q 106.8 Cl5A C17B H17Q 106.8 Cl6A C17B H17Q 106.8 Cl6B C17C Cl5B 113.1(9) Cl6B C17C Cl4B 119.6(9) Cl5B C17C Cl4B 116.8(10) Cl6B C17C H17R 100.9 Cl5B C17C H17R 100.9 Cl4B C17C H17R 100.9 C19 C18 N4 123.6(3) C19 C18 C17 118.9(4) N4 C18 C17 117.5(3) C18 C19 C14 122.4(3) C18 C19 H19 118.8 C14 C19 H19 118.8 O3 C20 C21 113.8(4) O3 C20 H20A 108.8 C21 C20 H20A 108.8 O3 C20 H20B 108.8 C21 C20 H20B 108.8 H20A C20 H20B 107.7 C22 C21 C20 111.3(4) C22 C21 C24 111.6(4) C20 C21 C24 108.0(4) C22 C21 H21 108.6 C20 C21 H21 108.6 C24 C21 H21 108.6 C21 C22 C23 113.5(4) C21 C22 H22A 108.9 C23 C22 H22A 108.9 C21 C22 H22B 108.9 C23 C22 H22B 108.9 H22A C22 H22B 107.7 C22 C23 H23A 109.5 C22 C23 H23B 109.5 H23A C23 H23B 109.5 C22 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C25 C24 C21 114.6(5) C25 C24 H24A 108.6 C21 C24 H24A 108.6 C25 C24 H24B 108.6 C21 C24 H24B 108.6 H24A C24 H24B 107.6 C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 O4 C26 C27 112.9(4) O4 C26 H26A 109.0 C27 C26 H26A 109.0 O4 C26 H26B 109.0 C27 C26 H26B 109.0 H26A C26 H26B 107.8 C28 C27 C30A 116.2(15) C28 C27 C26 111.7(6) C30A C27 C26 122.6(15) C28 C27 C30 113.8(10) C26 C27 C30 100.8(7) C28 C27 H27 110.1 C26 C27 H27 110.0 C30 C27 H27 110.0 C29 C28 C27 117.7(8) C29 C28 H28A 107.9 C27 C28 H28A 107.9 C29 C28 H28B 107.9 C27 C28 H28B 107.9 H28A C28 H28B 107.2 C28 C29 H29A 109.5 C28 C29 H29B 109.5 H29A C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C31 C30 C27 117.0(11) C31 C30 H30A 108.1 C27 C30 H30A 108.1 C31 C30 H30B 108.1 C27 C30 H30B 108.1 H30A C30 H30B 107.3 C31A C30A C27 102.0(13) C31A C30A H30C 111.4 C27 C30A H30C 111.4 C31A C30A H30D 111.4 C27 C30A H30D 111.4 H30C C30A H30D 109.2 C30 C31 H31A 109.5 C30 C31 H31B 109.5 H31A C31 H31B 109.5 C30 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C30A C31A H31D 109.5 C30A C31A H31E 109.5 H31D C31A H31E 109.5 C30A C31A H31F 109.5 H31D C31A H31F 109.5 H31E C31A H31F 109.5 O5A C32 N4 119.4(5) N4 C32 O5 113.7(6) O5A C32 C33 115.8(5) N4 C32 C33 120.1(4) O5 C32 C33 112.7(6) C38 C33 C34 118.5(4) C38 C33 C32 114.6(4) C34 C33 C32 126.9(4) O6 C34 C35 123.4(3) O6 C34 C33 116.8(4) C35 C34 C33 119.8(3) C36 C35 C34 120.5(4) C36 C35 H35 119.7 C34 C35 H35 119.7 C35 C36 C37 120.0(4) C35 C36 H36 120.0 C37 C36 H36 120.0 C38 C37 C36 119.5(4) C38 C37 N5 123.4(3) C36 C37 N5 117.0(3) C37 C38 C33 121.6(4) C37 C38 H38 119.2 C33 C38 H38 119.2 O6 C39 C40 112.8(4) O6 C39 H39A 109.0 C40 C39 H39A 109.0 O6 C39 H39B 109.0 C40 C39 H39B 109.0 H39A C39 H39B 107.8 C41 C40 C39 110.4(5) C41 C40 C43 112.2(5) C39 C40 C43 109.7(4) C41 C40 H40 108.1 C39 C40 H40 108.1 C43 C40 H40 108.1 C42 C41 C40 115.3(7) C42 C41 H41A 108.5 C40 C41 H41A 108.5 C42 C41 H41B 108.5 C40 C41 H41B 108.5 H41A C41 H41B 107.5 C41 C42 H42A 109.5 C41 C42 H42B 109.5 H42A C42 H42B 109.5 C41 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C44 C43 C40 114.2(5) C44 C43 H43A 108.7 C40 C43 H43A 108.7 C44 C43 H43B 108.7 C40 C43 H43B 108.7 H43A C43 H43B 107.6 C43 C44 H44A 109.5 C43 C44 H44B 109.5 H44A C44 H44B 109.5 C43 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C50 C45 C46 119.7(3) C50 C45 N6 115.4(3) C46 C45 N6 124.9(3) C47 C46 C45 119.5(3) C47 C46 H46 120.3 C45 C46 H46 120.3 C46 C47 C48 121.2(3) C46 C47 H47 119.4 C48 C47 H47 119.4 O7 C48 C47 122.9(3) O7 C48 C49 117.0(3) C47 C48 C49 120.1(3) C48 C49 C50 117.7(3) C48 C49 C57 128.3(3) C50 C49 C57 114.0(3) C45 C50 C49 121.9(4) C45 C50 H50 119.1 C49 C50 H50 119.1 O7 C51 C52 113.3(4) O7 C51 H51A 108.9 C52 C51 H51A 108.9 O7 C51 H51B 108.9 C52 C51 H51B 108.9 H51A C51 H51B 107.7 C51 C52 C53 109.1(5) C51 C52 C55 111.1(4) C53 C52 C55 113.1(5) C51 C52 H52 107.8 C53 C52 H52 107.8 C55 C52 H52 107.8 C52 C53 C54 114.7(5) C52 C53 H53A 108.6 C54 C53 H53A 108.6 C52 C53 H53B 108.6 C54 C53 H53B 108.6 H53A C53 H53B 107.6 C53 C54 H54A 109.5 C53 C54 H54B 109.5 H54A C54 H54B 109.5 C53 C54 H54C 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C56 C55 C52 114.6(6) C56 C55 H55A 108.6 C52 C55 H55A 108.6 C56 C55 H55B 108.6 C52 C55 H55B 108.6 H55A C55 H55B 107.6 C55 C56 H56A 109.5 C55 C56 H56B 109.5 H56A C56 H56B 109.5 C55 C56 H56C 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 O8 C57 N7 122.7(4) O8 C57 C49 120.0(4) N7 C57 C49 117.2(3) C63 C58 C59 118.8(3) C63 C58 N7 124.2(3) C59 C58 N7 116.9(3) O9 C59 C60 125.6(3) O9 C59 C58 114.8(3) C60 C59 C58 119.6(3) C61 C60 C59 121.4(3) C61 C60 H60 119.3 C59 C60 H60 119.3 O10 C61 C60 124.1(3) O10 C61 C62 116.6(3) C60 C61 C62 119.3(3) C63 C62 C61 119.2(3) C63 C62 N8 122.1(3) C61 C62 N8 118.6(3) C58 C63 C62 121.6(3) C58 C63 H63 119.2 C62 C63 H63 119.2 O9 C64 C65 113.0(3) O9 C64 H64A 109.0 C65 C64 H64A 109.0 O9 C64 H64B 109.0 C65 C64 H64B 109.0 H64A C64 H64B 107.8 C64 C65 C66 110.5(4) C64 C65 C68 109.0(4) C66 C65 C68 112.8(4) C64 C65 H65 108.1 C66 C65 H65 108.1 C68 C65 H65 108.1 C67 C66 C65 114.0(4) C67 C66 H66A 108.7 C65 C66 H66A 108.7 C67 C66 H66B 108.7 C65 C66 H66B 108.7 H66A C66 H66B 107.6 C66 C67 H67A 109.5 C66 C67 H67B 109.5 H67A C67 H67B 109.5 C66 C67 H67C 109.5 H67A C67 H67C 109.5 H67B C67 H67C 109.5 C69 C68 C65 114.5(4) C69 C68 H68A 108.6 C65 C68 H68A 108.6 C69 C68 H68B 108.6 C65 C68 H68B 108.6 H68A C68 H68B 107.6 C68 C69 H69A 109.5 C68 C69 H69B 109.5 H69A C69 H69B 109.5 C68 C69 H69C 109.5 H69A C69 H69C 109.5 H69B C69 H69C 109.5 O10 C70 C71 110.4(3) O10 C70 H70A 109.6 C71 C70 H70A 109.6 O10 C70 H70B 109.6 C71 C70 H70B 109.6 H70A C70 H70B 108.1 C70 C71 C74 109.5(4) C70 C71 C72 112.9(4) C74 C71 C72 111.3(4) C70 C71 H71 107.6 C74 C71 H71 107.6 C72 C71 H71 107.6 C71 C72 C73 114.9(4) C71 C72 H72A 108.5 C73 C72 H72A 108.5 C71 C72 H72B 108.5 C73 C72 H72B 108.5 H72A C72 H72B 107.5 C72 C73 H73A 109.5 C72 C73 H73B 109.5 H73A C73 H73B 109.5 C72 C73 H73C 109.5 H73A C73 H73C 109.5 H73B C73 H73C 109.5 C75A C74 C71 119.2(7) C75 C74 C71 122.5(7) C75A C74 H74A 107.5 C71 C74 H74A 107.5 C75A C74 H74B 107.5 C71 C74 H74B 107.5 H74A C74 H74B 107.0 C75 C74 H74C 106.7 C71 C74 H74C 106.7 C75 C74 H74D 106.7 C71 C74 H74D 106.7 H74C C74 H74D 106.6 C74 C75A H75A 109.5 C74 C75A H75B 109.5 H75A C75A H75B 109.5 C74 C75A H75C 109.5 H75A C75A H75C 109.5 H75B C75A H75C 109.5 C74 C75 H75D 109.5 C74 C75 H75E 109.5 H75D C75 H75E 109.5 C74 C75 H75F 109.5 H75D C75 H75F 109.5 H75E C75 H75F 109.5 O11 C76 N8 122.1(4) O11 C76 C77 119.8(4) N8 C76 C77 118.0(4) C82 C77 C78 118.4(3) C82 C77 C76 115.0(3) C78 C77 C76 126.5(3) O12 C78 C79 123.1(3) O12 C78 C77 117.0(3) C79 C78 C77 119.8(3) C80 C79 C78 120.4(3) C80 C79 H79 119.8 C78 C79 H79 119.8 C81 C80 C79 120.2(4) C81 C80 H80 119.9 C79 C80 H80 119.9 C80 C81 C82 119.5(3) C80 C81 N1 116.0(3) C82 C81 N1 124.5(3) C81 C82 C77 121.6(4) C81 C82 H82 119.2 C77 C82 H82 119.2 O12 C83 C84 113.3(4) O12 C83 H83A 108.9 C84 C83 H83A 108.9 O12 C83 H83B 108.9 C84 C83 H83B 108.9 H83A C83 H83B 107.7 C83 C84 C85 108.4(4) C83 C84 C87 110.8(4) C85 C84 C87 114.0(4) C83 C84 H84 107.8 C85 C84 H84 107.8 C87 C84 H84 107.8 C86 C85 C84 114.4(4) C86 C85 H85A 108.6 C84 C85 H85A 108.6 C86 C85 H85B 108.6 C84 C85 H85B 108.6 H85A C85 H85B 107.6 C85 C86 H86A 109.5 C85 C86 H86B 109.5 H86A C86 H86B 109.5 C85 C86 H86C 109.5 H86A C86 H86C 109.5 H86B C86 H86C 109.5 C88 C87 C84 114.7(4) C88 C87 H87A 108.6 C84 C87 H87A 108.6 C88 C87 H87B 108.6 C84 C87 H87B 108.6 H87A C87 H87B 107.6 C87 C88 H88A 109.5 C87 C88 H88B 109.5 H88A C88 H88B 109.5 C87 C88 H88C 109.5 H88A C88 H88C 109.5 H88B C88 H88C 109.5 C90 C89 C94 119.5(4) C90 C89 N14 125.2(4) C94 C89 N14 115.2(3) C89 C90 C91 119.5(4) C89 C90 H90 120.2 C91 C90 H90 120.2 C90 C91 C92 120.9(4) C90 C91 H91 119.5 C92 C91 H91 119.5 O17 C92 C91 123.1(4) O17 C92 C93 117.0(3) C91 C92 C93 119.9(3) C94 C93 C92 117.9(4) C94 C93 C95 114.0(3) C92 C93 C95 128.0(3) C89 C94 C93 122.2(4) C89 C94 H94 118.9 C93 C94 H94 118.9 O16 C95 N15 122.6(4) O16 C95 C93 119.9(4) N15 C95 C93 117.5(4) O17 C96 C97 113.3(4) O17 C96 H96A 108.9 C97 C96 H96A 108.9 O17 C96 H96B 108.9 C97 C96 H96B 108.9 H96A C96 H96B 107.7 C100 C97 C96 111.1(4) C100 C97 C98 113.4(4) C96 C97 C98 108.4(4) C100 C97 H97 107.9 C96 C97 H97 107.9 C98 C97 H97 107.9 C99 C98 C97 114.9(5) C99 C98 H98A 108.5 C97 C98 H98A 108.5 C99 C98 H98B 108.5 C97 C98 H98B 108.5 H98A C98 H98B 107.5 C98 C99 H99A 109.5 C98 C99 H99B 109.5 H99A C99 H99B 109.5 C98 C99 H99C 109.5 H99A C99 H99C 109.5 H99B C99 H99C 109.5 C97 C100 C101 113.8(5) C97 C100 H10C 108.8 C101 C100 H10C 108.8 C97 C100 H10D 108.8 C101 C100 H10D 108.8 H10C C100 H10D 107.7 C100 C101 H10E 109.5 C100 C101 H10F 109.5 H10E C101 H10F 109.5 C100 C101 H10G 109.5 H10E C101 H10G 109.5 H10F C101 H10G 109.5 C107 C102 C103 118.8(3) C107 C102 N15 123.5(3) C103 C102 N15 117.6(3) O18 C103 C104 125.3(3) O18 C103 C102 114.6(3) C104 C103 C102 120.0(4) C105 C104 C103 120.7(4) C105 C104 H104 119.7 C103 C104 H104 119.7 O19 C105 C104 125.5(3) O19 C105 C106 114.6(3) C104 C105 C106 119.9(4) C107 C106 N16 123.7(3) C107 C106 C105 119.0(3) N16 C106 C105 117.3(3) C106 C107 C102 121.5(3) C106 C107 H107 119.3 C102 C107 H107 119.3 O18 C108 C109 113.4(4) O18 C108 H10A 108.9 C109 C108 H10A 108.9 O18 C108 H10B 108.9 C109 C108 H10B 108.9 H10A C108 H10B 107.7 C108 C109 C110 111.3(4) C108 C109 C112 109.9(5) C110 C109 C112 109.2(5) C108 C109 H109 108.8 C110 C109 H109 108.8 C112 C109 H109 108.8 C109 C110 C111 114.2(5) C109 C110 H11C 108.7 C111 C110 H11C 108.7 C109 C110 H11D 108.7 C111 C110 H11D 108.7 H11C C110 H11D 107.6 C110 C111 H11I 109.5 C110 C111 H11J 109.5 H11I C111 H11J 109.5 C110 C111 H11K 109.5 H11I C111 H11K 109.5 H11J C111 H11K 109.5 C11A C112 C109 132.1(12) C113 C112 C109 118.7(8) C113 C112 H999 107.6 C109 C112 H999 107.6 C113 C112 H998 107.6 C109 C112 H998 107.6 H999 C112 H998 107.1 C11A C112 H997 104.2 C109 C112 H997 104.2 C11A C112 H996 104.2 C109 C112 H996 104.2 H997 C112 H996 105.5 C112 C113 H11S 109.5 C112 C113 H11T 109.5 H11S C113 H11T 109.5 C112 C113 H11U 109.5 H11S C113 H11U 109.5 H11T C113 H11U 109.5 O19 C114 C115 112.7(4) O19 C114 H11A 109.0 C115 C114 H11A 109.0 O19 C114 H11B 109.0 C115 C114 H11B 109.0 H11A C114 H11B 107.8 C118 C115 C114 112.1(6) C118 C115 C116 111.4(6) C114 C115 C116 108.9(6) C118 C115 H115 108.1 C114 C115 H115 108.1 C116 C115 H115 108.1 C11B C116 C115 112.6(8) C117 C116 C115 120.8(10) C117 C116 H11L 107.1 C115 C116 H11L 107.1 C117 C116 H11M 107.1 C115 C116 H11M 107.1 H11L C116 H11M 106.8 C11B C116 H11N 109.1 C115 C116 H11N 109.1 C11B C116 H11O 109.1 C115 C116 H11O 109.1 H11N C116 H11O 107.8 C116 C117 H11V 109.5 C116 C117 H11W 109.5 H11V C117 H11W 109.5 C116 C117 H11X 109.5 H11V C117 H11X 109.5 H11W C117 H11X 109.5 C115 C118 C119 120.7(8) C115 C118 H11E 107.2 C119 C118 H11E 107.2 C115 C118 H11F 107.2 C119 C118 H11F 107.2 H11E C118 H11F 106.8 C118 C119 H11P 109.5 C118 C119 H11Q 109.5 H11P C119 H11Q 109.5 C118 C119 H11R 109.5 H11P C119 H11R 109.5 H11Q C119 H11R 109.5 O20 C120 N16 122.8(4) O20 C120 C121 119.8(4) N16 C120 C121 117.4(3) C126 C121 C122 118.8(4) C126 C121 C120 114.8(3) C122 C121 C120 126.5(3) O21 C122 C121 116.5(3) O21 C122 C123 123.6(3) C121 C122 C123 119.8(3) C124 C123 C122 120.5(3) C124 C123 H123 119.7 C122 C123 H123 119.7 C123 C124 C125 120.1(4) C123 C124 H124 120.0 C125 C124 H124 120.0 C124 C125 C126 119.7(4) C124 C125 N9 116.8(3) C126 C125 N9 123.5(3) C125 C126 C121 121.1(4) C125 C126 H126 119.4 C121 C126 H126 119.4 O21 C127 C128 112.9(4) O21 C127 H12A 109.0 C128 C127 H12A 109.0 O21 C127 H12B 109.0 C128 C127 H12B 109.0 H12A C127 H12B 107.8 C127 C128 C129 109.3(4) C127 C128 C131 112.3(4) C129 C128 C131 111.9(5) C127 C128 H128 107.7 C129 C128 H128 107.7 C131 C128 H128 107.7 C130 C129 C128 113.4(6) C130 C129 H12C 108.9 C128 C129 H12C 108.9 C130 C129 H12D 108.9 C128 C129 H12D 108.9 H12C C129 H12D 107.7 C129 C130 H13F 109.5 C129 C130 H13G 109.5 H13F C130 H13G 109.5 C129 C130 H13H 109.5 H13F C130 H13H 109.5 H13G C130 H13H 109.5 C132 C131 C128 115.5(5) C132 C131 H13A 108.4 C128 C131 H13A 108.4 C132 C131 H13B 108.4 C128 C131 H13B 108.4 H13A C131 H13B 107.5 C131 C132 H13C 109.5 C131 C132 H13D 109.5 H13C C132 H13D 109.5 C131 C132 H13E 109.5 H13C C132 H13E 109.5 H13D C132 H13E 109.5 C138 C133 C134 119.9(4) C138 C133 N10 114.6(3) C134 C133 N10 125.5(3) C135 C134 C133 119.2(4) C135 C134 H134 120.4 C133 C134 H134 120.4 C134 C135 C136 121.0(4) C134 C135 H135 119.5 C136 C135 H135 119.5 O22 C136 C135 122.7(3) O22 C136 C137 117.0(3) C135 C136 C137 120.3(3) C138 C137 C136 117.3(3) C138 C137 C139 114.1(3) C136 C137 C139 128.6(3) C133 C138 C137 122.2(4) C133 C138 H138 118.9 C137 C138 H138 118.9 O23 C139 N11 122.5(4) O23 C139 C137 119.0(4) N11 C139 C137 118.4(3) O22 C140 C141 112.4(4) O22 C140 H14A 109.1 C141 C140 H14A 109.1 O22 C140 H14B 109.1 C141 C140 H14B 109.1 H14A C140 H14B 107.9 C144 C141 C140 110.7(4) C144 C141 C142 112.8(4) C140 C141 C142 109.9(5) C144 C141 H141 107.8 C140 C141 H141 107.8 C142 C141 H141 107.8 C143 C142 C141 114.9(5) C143 C142 H14C 108.5 C141 C142 H14C 108.5 C143 C142 H14D 108.5 C141 C142 H14D 108.5 H14C C142 H14D 107.5 C142 C143 H14J 109.5 C142 C143 H14K 109.5 H14J C143 H14K 109.5 C142 C143 H14L 109.5 H14J C143 H14L 109.5 H14K C143 H14L 109.5 C145 C144 C141 115.2(6) C145 C144 H14E 108.5 C141 C144 H14E 108.5 C145 C144 H14F 108.5 C141 C144 H14F 108.5 H14E C144 H14F 107.5 C144 C145 H14G 109.5 C144 C145 H14H 109.5 H14G C145 H14H 109.5 C144 C145 H14I 109.5 H14G C145 H14I 109.5 H14H C145 H14I 109.5 C151 C146 C147 118.8(3) C151 C146 N11 124.3(3) C147 C146 N11 116.9(3) O24 C147 C148 125.1(3) O24 C147 C146 115.1(3) C148 C147 C146 119.8(4) C147 C148 C149 121.2(4) C147 C148 H148 119.4 C149 C148 H148 119.4 O13 C149 C148 124.2(3) O13 C149 C150 116.4(4) C148 C149 C150 119.4(4) C151 C150 N12 123.5(3) C151 C150 C149 118.2(4) N12 C150 C149 118.3(3) C146 C151 C150 122.6(3) C146 C151 H151 118.7 C150 C151 H151 118.7 O13 C152 C153 111.0(4) O13 C152 H15A 109.4 C153 C152 H15A 109.4 O13 C152 H15B 109.4 C153 C152 H15B 109.4 H15A C152 H15B 108.0 C152 C153 C154 109.5(5) C152 C153 C156 111.2(5) C154 C153 C156 112.7(5) C152 C153 H153 107.8 C154 C153 H153 107.8 C156 C153 H153 107.8 C15B C154 C153 116.3(7) C153 C154 C155 117.3(7) C15B C154 H15H 108.2 C153 C154 H15H 108.2 C15B C154 H15I 108.2 C153 C154 H15I 108.2 H15H C154 H15I 107.4 C153 C154 H15J 108.0 C155 C154 H15J 108.0 C153 C154 H15K 108.0 C155 C154 H15K 108.0 H15J C154 H15K 107.2 C154 C155 H15O 109.5 C154 C155 H15P 109.5 H15O C155 H15P 109.5 C154 C155 H15Q 109.5 H15O C155 H15Q 109.5 H15P C155 H15Q 109.5 C153 C156 C157 115.1(5) C153 C156 H15C 108.5 C157 C156 H15C 108.5 C153 C156 H15D 108.5 C157 C156 H15D 108.5 H15C C156 H15D 107.5 C156 C157 H15E 109.5 C156 C157 H15F 109.5 H15E C157 H15F 109.5 C156 C157 H15G 109.5 H15E C157 H15G 109.5 H15F C157 H15G 109.5 O14 C158 N12 121.8(4) O14 C158 C159 118.5(4) N12 C158 C159 119.6(4) C164 C159 C160 117.9(4) C164 C159 C158 114.0(3) C160 C159 C158 128.0(4) O15 C160 C161 122.9(3) O15 C160 C159 116.9(4) C161 C160 C159 120.2(4) C162 C161 C160 120.6(4) C162 C161 H161 119.7 C160 C161 H161 119.7 C163 C162 C161 120.3(4) C163 C162 H162 119.9 C161 C162 H162 119.9 C162 C163 C164 119.5(4) C162 C163 N13 116.5(4) C164 C163 N13 124.0(3) C163 C164 C159 121.6(4) C163 C164 H164 119.2 C159 C164 H164 119.2 O15 C165 C166 113.6(4) O15 C165 H16A 108.8 C166 C165 H16A 108.8 O15 C165 H16B 108.8 C166 C165 H16B 108.8 H16A C165 H16B 107.7 C165 C166 C167 111.3(4) C165 C166 C169 108.9(4) C167 C166 C169 113.4(4) C165 C166 H166 107.7 C167 C166 H166 107.7 C169 C166 H166 107.7 C168 C167 C166 115.8(5) C168 C167 H16E 108.3 C166 C167 H16E 108.3 C168 C167 H16F 108.3 C166 C167 H16F 108.3 H16E C167 H16F 107.4 C167 C168 H16G 109.5 C167 C168 H16H 109.5 H16G C168 H16H 109.5 C167 C168 H16I 109.5 H16G C168 H16I 109.5 H16H C168 H16I 109.5 C170 C169 C166 114.7(4) C170 C169 H16C 108.6 C166 C169 H16C 108.6 C170 C169 H16D 108.6 C166 C169 H16D 108.6 H16C C169 H16D 107.6 C169 C170 H17C 109.5 C169 C170 H17D 109.5 H17C C170 H17D 109.5 C169 C170 H17E 109.5 H17C C170 H17E 109.5 H17D C170 H17E 109.5 O24 C171 C172 113.7(4) O24 C171 H17A 108.8 C172 C171 H17A 108.8 O24 C171 H17B 108.8 C172 C171 H17B 108.8 H17A C171 H17B 107.7 C171 C172 C173 110.6(4) C171 C172 C175 109.3(4) C173 C172 C175 111.4(5) C171 C172 H172 108.5 C173 C172 H172 108.5 C175 C172 H172 108.5 C174 C173 C172 114.0(5) C174 C173 H17F 108.8 C172 C173 H17F 108.8 C174 C173 H17G 108.8 C172 C173 H17G 108.8 H17F C173 H17G 107.6 C173 C174 H17M 109.5 C173 C174 H17N 109.5 H17M C174 H17N 109.5 C173 C174 H17O 109.5 H17M C174 H17O 109.5 H17N C174 H17O 109.5 C176 C175 C172 113.0(6) C176 C175 H17H 109.0 C172 C175 H17H 109.0 C176 C175 H17I 109.0 C172 C175 H17I 109.0 H17H C175 H17I 107.8 C175 C176 H17J 109.5 C175 C176 H17K 109.5 H17J C176 H17K 109.5 C175 C176 H17L 109.5 H17J C176 H17L 109.5 H17K C176 H17L 109.5 Cl2 C177 Cl1 110.8(6) Cl2 C177 Cl3 109.1(5) Cl1 C177 Cl3 108.3(6) Cl2 C177 H177 109.5 Cl1 C177 H177 109.5 Cl3 C177 H177 109.5 Cl6 C178 Cl5 107.7(6) Cl6 C178 Cl4 111.5(6) Cl5 C178 Cl4 105.7(6) Cl6 C178 H178 110.6 Cl5 C178 H178 110.6 Cl4 C178 H178 110.6 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C4 1.370(4) O1 C8 1.443(5) O2 C7 1.226(5) O3 C15 1.373(5) O3 C20 1.445(5) O4 C17 1.365(5) O4 C26 1.426(5) O5 C32 1.393(10) O5A C32 1.298(7) O6 C34 1.367(5) O6 C39 1.446(5) O7 C48 1.368(4) O7 C51 1.444(5) O8 C57 1.212(5) O9 C59 1.370(4) O9 C64 1.436(4) O10 C61 1.368(4) O10 C70 1.440(5) O11 C76 1.218(5) O12 C78 1.361(4) O12 C83 1.450(5) O13 C149 1.370(5) O13 C152 1.431(5) O14 C158 1.190(6) O15 C160 1.366(5) O15 C165 1.447(5) O16 C95 1.218(5) O17 C92 1.371(5) O17 C96 1.431(5) O18 C103 1.374(5) O18 C108 1.435(5) O19 C105 1.371(5) O19 C114 1.433(5) O20 C120 1.216(5) O21 C122 1.369(5) O21 C127 1.448(5) O22 C136 1.370(4) O22 C140 1.443(5) O23 C139 1.225(5) O24 C147 1.366(5) O24 C171 1.432(5) N1 N2 1.245(4) N1 C81 1.436(5) N2 C1 1.435(5) N3 C7 1.363(5) N3 C14 1.413(5) N3 H3 0.8800 N4 C32 1.324(6) N4 C18 1.407(5) N4 H4 0.8800 N5 N6 1.258(4) N5 C37 1.432(5) N6 C45 1.420(5) N7 C57 1.347(5) N7 C58 1.409(5) N7 H7 0.8800 N8 C76 1.365(5) N8 C62 1.413(5) N8 H8 0.8800 N9 N10 1.259(4) N9 C125 1.433(5) N10 C133 1.423(5) N11 C139 1.348(5) N11 C146 1.416(5) N11 H11 0.8800 N12 C158 1.347(5) N12 C150 1.409(5) N12 H12 0.8800 N13 N14 1.238(5) N13 C163 1.436(5) N14 C89 1.437(5) N15 C95 1.361(5) N15 C102 1.412(5) N15 H15 0.8800 N16 C120 1.349(5) N16 C106 1.403(5) N16 H16 0.8800 C1 C6 1.369(5) C1 C2 1.392(6) C2 C3 1.381(5) C2 H2 0.9500 C3 C4 1.394(5) C3 H3A 0.9500 C4 C5 1.398(5) C5 C6 1.410(5) C5 C7 1.497(6) C6 H6 0.9500 C8 C9 1.500(6) C8 H8A 0.9900 C8 H8B 0.9900 C9 C12 1.526(7) C9 C10 1.530(7) C9 H9 1.0000 C10 C11 1.506(8) C10 H10H 0.9900 C10 H10I 0.9900 C11 H0AA 0.9800 C11 H 0.9800 C11 HA 0.9800 C11A C112 1.471(9) C11A H11Y 0.9800 C11A HB 0.9800 C11A HC 0.9800 C11B C116 1.456(9) C11B H11Z 0.9800 C11B HD 0.9800 C11B HE 0.9800 C12 C13 1.487(10) C12 H12E 0.9900 C12 H12F 0.9900 C13 H13I 0.9800 C13 H13J 0.9800 C13 H13K 0.9800 C14 C19 1.383(5) C14 C15 1.410(5) C15 C16 1.386(6) C15B C154 1.452(15) C15B H15L 0.9800 C15B H15M 0.9800 C15B H15N 0.9800 C16 C17 1.389(6) C16 H16J 0.9500 C17 C18 1.411(5) C17A Cl3A 1.731(10) C17A Cl2A 1.735(10) C17A Cl1A 1.735(10) C17A H17P 1.0000 C17B Cl4A 1.715(9) C17B Cl5A 1.715(10) C17B Cl6A 1.716(10) C17B H17Q 1.0000 C17C Cl6B 1.723(10) C17C Cl5B 1.738(10) C17C Cl4B 1.741(10) C17C H17R 1.0000 C18 C19 1.383(5) C19 H19 0.9500 C20 C21 1.519(6) C20 H20A 0.9900 C20 H20B 0.9900 C21 C22 1.515(7) C21 C24 1.541(6) C21 H21 1.0000 C22 C23 1.516(7) C22 H22A 0.9900 C22 H22B 0.9900 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C24 C25 1.513(8) C24 H24A 0.9900 C24 H24B 0.9900 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.524(8) C26 H26A 0.9900 C26 H26B 0.9900 C27 C28 1.486(10) C27 C30A 1.513(10) C27 C30 1.553(9) C27 H27 1.0001 C28 C29 1.472(12) C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 C31 1.495(9) C30 H30A 0.9900 C30 H30B 0.9900 C30A C31A 1.491(10) C30A H30C 0.9900 C30A H30D 0.9900 C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C31A H31D 0.9800 C31A H31E 0.9800 C31A H31F 0.9800 C32 C33 1.507(6) C33 C38 1.386(6) C33 C34 1.408(5) C34 C35 1.389(6) C35 C36 1.384(6) C35 H35 0.9500 C36 C37 1.388(5) C36 H36 0.9500 C37 C38 1.381(6) C38 H38 0.9500 C39 C40 1.521(7) C39 H39A 0.9900 C39 H39B 0.9900 C40 C41 1.511(8) C40 C43 1.525(8) C40 H40 1.0000 C41 C42 1.507(9) C41 H41A 0.9900 C41 H41B 0.9900 C42 H42A 0.9800 C42 H42B 0.9800 C42 H42C 0.9800 C43 C44 1.507(10) C43 H43A 0.9900 C43 H43B 0.9900 C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C45 C50 1.372(5) C45 C46 1.392(5) C46 C47 1.375(5) C46 H46 0.9500 C47 C48 1.392(5) C47 H47 0.9500 C48 C49 1.396(5) C49 C50 1.407(5) C49 C57 1.507(5) C50 H50 0.9500 C51 C52 1.510(7) C51 H51A 0.9900 C51 H51B 0.9900 C52 C53 1.525(7) C52 C55 1.524(8) C52 H52 1.0000 C53 C54 1.538(10) C53 H53A 0.9900 C53 H53B 0.9900 C54 H54A 0.9800 C54 H54B 0.9800 C54 H54C 0.9800 C55 C56 1.514(9) C55 H55A 0.9900 C55 H55B 0.9900 C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 C58 C63 1.385(5) C58 C59 1.405(5) C59 C60 1.386(5) C60 C61 1.379(5) C60 H60 0.9500 C61 C62 1.405(5) C62 C63 1.388(5) C63 H63 0.9500 C64 C65 1.515(6) C64 H64A 0.9900 C64 H64B 0.9900 C65 C66 1.528(6) C65 C68 1.537(6) C65 H65 1.0000 C66 C67 1.518(8) C66 H66A 0.9900 C66 H66B 0.9900 C67 H67A 0.9800 C67 H67B 0.9800 C67 H67C 0.9800 C68 C69 1.511(7) C68 H68A 0.9900 C68 H68B 0.9900 C69 H69A 0.9800 C69 H69B 0.9800 C69 H69C 0.9800 C70 C71 1.515(6) C70 H70A 0.9900 C70 H70B 0.9900 C71 C74 1.519(6) C71 C72 1.519(7) C71 H71 1.0000 C72 C73 1.528(7) C72 H72A 0.9900 C72 H72B 0.9900 C73 H73A 0.9800 C73 H73B 0.9800 C73 H73C 0.9800 C74 C75A 1.433(9) C74 C75 1.463(8) C74 H74A 0.9900 C74 H74B 0.9900 C74 H74C 0.9900 C74 H74D 0.9900 C75A H75A 0.9800 C75A H75B 0.9800 C75A H75C 0.9800 C75 H75D 0.9800 C75 H75E 0.9800 C75 H75F 0.9800 C76 C77 1.506(5) C77 C82 1.390(5) C77 C78 1.404(5) C78 C79 1.396(5) C79 C80 1.386(5) C79 H79 0.9500 C80 C81 1.376(5) C80 H80 0.9500 C81 C82 1.390(5) C82 H82 0.9500 C83 C84 1.511(6) C83 H83A 0.9900 C83 H83B 0.9900 C84 C85 1.527(6) C84 C87 1.529(6) C84 H84 1.0000 C85 C86 1.510(7) C85 H85A 0.9900 C85 H85B 0.9900 C86 H86A 0.9800 C86 H86B 0.9800 C86 H86C 0.9800 C87 C88 1.518(7) C87 H87A 0.9900 C87 H87B 0.9900 C88 H88A 0.9800 C88 H88B 0.9800 C88 H88C 0.9800 C89 C90 1.381(6) C89 C94 1.382(6) C90 C91 1.386(6) C90 H90 0.9500 C91 C92 1.392(6) C91 H91 0.9500 C92 C93 1.400(5) C93 C94 1.389(5) C93 C95 1.507(5) C94 H94 0.9500 C96 C97 1.518(6) C96 H96A 0.9900 C96 H96B 0.9900 C97 C100 1.512(7) C97 C98 1.525(7) C97 H97 1.0000 C98 C99 1.520(8) C98 H98A 0.9900 C98 H98B 0.9900 C99 H99A 0.9800 C99 H99B 0.9800 C99 H99C 0.9800 C100 C101 1.513(9) C100 H10C 0.9900 C100 H10D 0.9900 C101 H10E 0.9800 C101 H10F 0.9800 C101 H10G 0.9800 C102 C107 1.396(5) C102 C103 1.401(5) C103 C104 1.387(6) C104 C105 1.381(6) C104 H104 0.9500 C105 C106 1.409(5) C106 C107 1.380(5) C107 H107 0.9500 C108 C109 1.498(7) C108 H10A 0.9900 C108 H10B 0.9900 C109 C110 1.508(7) C109 C112 1.519(8) C109 H109 1.0000 C110 C111 1.520(8) C110 H11C 0.9900 C110 H11D 0.9900 C111 H11I 0.9800 C111 H11J 0.9800 C111 H11K 0.9800 C112 C113 1.476(8) C112 H999 0.9900 C112 H998 0.9900 C112 H997 0.9900 C112 H996 0.9900 C113 H11S 0.9800 C113 H11T 0.9800 C113 H11U 0.9800 C114 C115 1.523(8) C114 H11A 0.9900 C114 H11B 0.9900 C115 C118 1.469(10) C115 C116 1.555(9) C115 H115 1.0000 C116 C117 1.492(9) C116 H11L 0.9900 C116 H11M 0.9900 C116 H11N 0.9900 C116 H11O 0.9900 C117 H11V 0.9800 C117 H11W 0.9800 C117 H11X 0.9800 C118 C119 1.476(11) C118 H11E 0.9900 C118 H11F 0.9900 C119 H11P 0.9800 C119 H11Q 0.9800 C119 H11R 0.9800 C120 C121 1.512(6) C121 C126 1.392(5) C121 C122 1.399(5) C122 C123 1.401(6) C123 C124 1.376(6) C123 H123 0.9500 C124 C125 1.389(5) C124 H124 0.9500 C125 C126 1.390(5) C126 H126 0.9500 C127 C128 1.510(7) C127 H12A 0.9900 C127 H12B 0.9900 C128 C129 1.535(7) C128 C131 1.537(8) C128 H128 1.0000 C129 C130 1.503(11) C129 H12C 0.9900 C129 H12D 0.9900 C130 H13F 0.9800 C130 H13G 0.9800 C130 H13H 0.9800 C131 C132 1.495(9) C131 H13A 0.9900 C131 H13B 0.9900 C132 H13C 0.9800 C132 H13D 0.9800 C132 H13E 0.9800 C133 C138 1.377(5) C133 C134 1.393(6) C134 C135 1.377(6) C134 H134 0.9500 C135 C136 1.397(6) C135 H135 0.9500 C136 C137 1.404(5) C137 C138 1.399(5) C137 C139 1.504(5) C138 H138 0.9500 C140 C141 1.522(7) C140 H14A 0.9900 C140 H14B 0.9900 C141 C144 1.500(8) C141 C142 1.530(7) C141 H141 1.0000 C142 C143 1.509(9) C142 H14C 0.9900 C142 H14D 0.9900 C143 H14J 0.9800 C143 H14K 0.9800 C143 H14L 0.9800 C144 C145 1.497(9) C144 H14E 0.9900 C144 H14F 0.9900 C145 H14G 0.9800 C145 H14H 0.9800 C145 H14I 0.9800 C146 C151 1.379(5) C146 C147 1.408(5) C147 C148 1.384(6) C148 C149 1.396(6) C148 H148 0.9500 C149 C150 1.417(5) C150 C151 1.393(5) C151 H151 0.9500 C152 C153 1.506(7) C152 H15A 0.9900 C152 H15B 0.9900 C153 C154 1.522(7) C153 C156 1.530(8) C153 H153 1.0000 C154 C155 1.604(17) C154 H15H 0.9900 C154 H15I 0.9900 C154 H15J 0.9900 C154 H15K 0.9900 C155 H15O 0.9800 C155 H15P 0.9800 C155 H15Q 0.9800 C156 C157 1.558(8) C156 H15C 0.9900 C156 H15D 0.9900 C157 H15E 0.9800 C157 H15F 0.9800 C157 H15G 0.9800 C158 C159 1.506(6) C159 C164 1.401(5) C159 C160 1.402(5) C160 C161 1.391(6) C161 C162 1.380(6) C161 H161 0.9500 C162 C163 1.378(6) C162 H162 0.9500 C163 C164 1.386(6) C164 H164 0.9500 C165 C166 1.505(6) C165 H16A 0.9900 C165 H16B 0.9900 C166 C167 1.519(7) C166 C169 1.528(6) C166 H166 1.0000 C167 C168 1.510(8) C167 H16E 0.9900 C167 H16F 0.9900 C168 H16G 0.9800 C168 H16H 0.9800 C168 H16I 0.9800 C169 C170 1.517(7) C169 H16C 0.9900 C169 H16D 0.9900 C170 H17C 0.9800 C170 H17D 0.9800 C170 H17E 0.9800 C171 C172 1.508(7) C171 H17A 0.9900 C171 H17B 0.9900 C172 C173 1.512(7) C172 C175 1.531(7) C172 H172 1.0000 C173 C174 1.505(9) C173 H17F 0.9900 C173 H17G 0.9900 C174 H17M 0.9800 C174 H17N 0.9800 C174 H17O 0.9800 C175 C176 1.514(11) C175 H17H 0.9900 C175 H17I 0.9900 C176 H17J 0.9800 C176 H17K 0.9800 C176 H17L 0.9800 C177 Cl2 1.739(8) C177 Cl1 1.739(9) C177 Cl3 1.743(8) C177 H177 1.0000 C178 Cl6 1.733(8) C178 Cl5 1.740(8) C178 Cl4 1.767(8) C178 H178 1.0000 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 C81 N1 N2 C1 -179.7(3) C37 N5 N6 C45 179.7(3) C125 N9 N10 C133 -180.0(3) C163 N13 N14 C89 178.6(3) N1 N2 C1 C6 -178.5(4) N1 N2 C1 C2 2.0(6) C6 C1 C2 C3 -1.0(6) N2 C1 C2 C3 178.5(4) C1 C2 C3 C4 0.6(6) C8 O1 C4 C3 -3.5(6) C8 O1 C4 C5 177.6(4) C2 C3 C4 O1 -179.1(4) C2 C3 C4 C5 -0.2(6) O1 C4 C5 C6 179.2(4) C3 C4 C5 C6 0.2(6) O1 C4 C5 C7 -2.0(7) C3 C4 C5 C7 179.1(4) C2 C1 C6 C5 1.0(7) N2 C1 C6 C5 -178.5(4) C4 C5 C6 C1 -0.6(6) C7 C5 C6 C1 -179.7(4) C14 N3 C7 O2 -3.9(7) C14 N3 C7 C5 176.6(4) C4 C5 C7 O2 -170.7(5) C6 C5 C7 O2 8.2(6) C4 C5 C7 N3 8.8(7) C6 C5 C7 N3 -172.3(4) C4 O1 C8 C9 -77.7(5) O1 C8 C9 C12 -57.0(5) O1 C8 C9 C10 177.7(4) C8 C9 C10 C11 -72.3(6) C12 C9 C10 C11 162.5(6) C8 C9 C12 C13 164.9(5) C10 C9 C12 C13 -71.8(7) C7 N3 C14 C19 -10.7(7) C7 N3 C14 C15 171.3(4) C20 O3 C15 C16 -4.9(6) C20 O3 C15 C14 175.0(4) C19 C14 C15 O3 -179.7(4) N3 C14 C15 O3 -1.5(5) C19 C14 C15 C16 0.3(6) N3 C14 C15 C16 178.4(4) O3 C15 C16 C17 -179.8(4) C14 C15 C16 C17 0.3(6) C26 O4 C17 C16 -7.5(6) C26 O4 C17 C18 170.7(4) C15 C16 C17 O4 177.6(4) C15 C16 C17 C18 -0.6(6) C32 N4 C18 C19 -11.6(7) C32 N4 C18 C17 169.8(5) O4 C17 C18 C19 -178.0(4) C16 C17 C18 C19 0.4(6) O4 C17 C18 N4 0.7(5) C16 C17 C18 N4 179.1(4) N4 C18 C19 C14 -178.5(4) C17 C18 C19 C14 0.1(6) C15 C14 C19 C18 -0.5(6) N3 C14 C19 C18 -178.5(4) C15 O3 C20 C21 81.6(5) O3 C20 C21 C22 59.2(5) O3 C20 C21 C24 -177.9(4) C20 C21 C22 C23 -166.2(4) C24 C21 C22 C23 73.0(6) C22 C21 C24 C25 -162.9(5) C20 C21 C24 C25 74.4(6) C17 O4 C26 C27 89.7(5) O4 C26 C27 C28 53.5(8) O4 C26 C27 C30A -161.4(11) O4 C26 C27 C30 174.8(9) C30A C27 C28 C29 60.7(15) C26 C27 C28 C29 -151.9(8) C30 C27 C28 C29 94.7(12) C28 C27 C30 C31 -74.3(19) C26 C27 C30 C31 165.9(16) C28 C27 C30A C31A 73(3) C26 C27 C30A C31A -71(3) C18 N4 C32 O5A -29.2(10) C18 N4 C32 O5 38.1(9) C18 N4 C32 C33 176.0(5) O5A C32 C33 C38 35.3(9) N4 C32 C33 C38 -169.0(6) O5 C32 C33 C38 -30.8(8) O5A C32 C33 C34 -145.3(6) N4 C32 C33 C34 10.3(10) O5 C32 C33 C34 148.6(6) C39 O6 C34 C35 -6.7(6) C39 O6 C34 C33 173.5(4) C38 C33 C34 O6 -179.9(4) C32 C33 C34 O6 0.7(7) C38 C33 C34 C35 0.3(7) C32 C33 C34 C35 -179.1(5) O6 C34 C35 C36 179.8(4) C33 C34 C35 C36 -0.4(6) C34 C35 C36 C37 -0.6(6) C35 C36 C37 C38 1.6(6) C35 C36 C37 N5 -179.4(4) N6 N5 C37 C38 0.6(6) N6 N5 C37 C36 -178.4(4) C36 C37 C38 C33 -1.7(7) N5 C37 C38 C33 179.3(4) C34 C33 C38 C37 0.8(7) C32 C33 C38 C37 -179.8(5) C34 O6 C39 C40 -74.8(5) O6 C39 C40 C41 -62.4(5) O6 C39 C40 C43 173.5(4) C39 C40 C41 C42 170.9(5) C43 C40 C41 C42 -66.4(7) C41 C40 C43 C44 166.5(6) C39 C40 C43 C44 -70.4(7) N5 N6 C45 C50 -168.9(4) N5 N6 C45 C46 12.6(6) C50 C45 C46 C47 1.2(6) N6 C45 C46 C47 179.6(4) C45 C46 C47 C48 0.9(6) C51 O7 C48 C47 -2.2(6) C51 O7 C48 C49 179.1(4) C46 C47 C48 O7 179.4(4) C46 C47 C48 C49 -1.9(6) O7 C48 C49 C50 179.5(4) C47 C48 C49 C50 0.8(6) O7 C48 C49 C57 0.2(6) C47 C48 C49 C57 -178.5(4) C46 C45 C50 C49 -2.3(6) N6 C45 C50 C49 179.1(4) C48 C49 C50 C45 1.3(6) C57 C49 C50 C45 -179.3(4) C48 O7 C51 C52 -76.5(5) O7 C51 C52 C53 168.7(4) O7 C51 C52 C55 -66.0(5) C51 C52 C53 C54 -74.5(7) C55 C52 C53 C54 161.3(6) C51 C52 C55 C56 164.7(6) C53 C52 C55 C56 -72.2(7) C58 N7 C57 O8 -5.7(8) C58 N7 C57 C49 175.5(4) C48 C49 C57 O8 -167.2(5) C50 C49 C57 O8 13.5(7) C48 C49 C57 N7 11.6(7) C50 C49 C57 N7 -167.7(4) C57 N7 C58 C63 -14.3(6) C57 N7 C58 C59 168.3(4) C64 O9 C59 C60 -9.1(6) C64 O9 C59 C58 170.2(3) C63 C58 C59 O9 -177.7(3) N7 C58 C59 O9 -0.1(5) C63 C58 C59 C60 1.6(6) N7 C58 C59 C60 179.2(4) O9 C59 C60 C61 177.8(4) C58 C59 C60 C61 -1.5(6) C70 O10 C61 C60 6.0(6) C70 O10 C61 C62 -174.6(4) C59 C60 C61 O10 178.6(4) C59 C60 C61 C62 -0.7(6) O10 C61 C62 C63 -176.7(3) C60 C61 C62 C63 2.7(6) O10 C61 C62 N8 0.2(5) C60 C61 C62 N8 179.6(4) C76 N8 C62 C63 -27.5(6) C76 N8 C62 C61 155.6(4) C59 C58 C63 C62 0.4(6) N7 C58 C63 C62 -177.0(4) C61 C62 C63 C58 -2.6(6) N8 C62 C63 C58 -179.4(4) C59 O9 C64 C65 87.5(4) O9 C64 C65 C66 64.8(5) O9 C64 C65 C68 -170.7(3) C64 C65 C66 C67 -163.0(5) C68 C65 C66 C67 74.7(6) C64 C65 C68 C69 75.0(5) C66 C65 C68 C69 -161.9(5) C61 O10 C70 C71 172.5(4) O10 C70 C71 C74 -168.6(4) O10 C70 C71 C72 66.8(5) C70 C71 C72 C73 -174.6(4) C74 C71 C72 C73 61.7(6) C70 C71 C74 C75A 58.9(10) C72 C71 C74 C75A -175.5(9) C70 C71 C74 C75 -52.3(10) C72 C71 C74 C75 73.3(10) C62 N8 C76 O11 -4.7(7) C62 N8 C76 C77 170.9(3) O11 C76 C77 C82 19.0(6) N8 C76 C77 C82 -156.8(4) O11 C76 C77 C78 -163.9(5) N8 C76 C77 C78 20.3(6) C83 O12 C78 C79 -4.1(6) C83 O12 C78 C77 175.2(4) C82 C77 C78 O12 178.6(4) C76 C77 C78 O12 1.6(6) C82 C77 C78 C79 -2.1(6) C76 C77 C78 C79 -179.1(4) O12 C78 C79 C80 -178.6(4) C77 C78 C79 C80 2.1(6) C78 C79 C80 C81 0.3(6) C79 C80 C81 C82 -2.5(6) C79 C80 C81 N1 176.7(4) N2 N1 C81 C80 -164.0(4) N2 N1 C81 C82 15.3(6) C80 C81 C82 C77 2.5(6) N1 C81 C82 C77 -176.7(4) C78 C77 C82 C81 -0.1(6) C76 C77 C82 C81 177.2(4) C78 O12 C83 C84 -78.4(5) O12 C83 C84 C85 176.3(3) O12 C83 C84 C87 -57.9(5) C83 C84 C85 C86 -76.9(5) C87 C84 C85 C86 159.2(4) C83 C84 C87 C88 166.8(4) C85 C84 C87 C88 -70.6(6) N13 N14 C89 C90 -1.4(6) N13 N14 C89 C94 -179.3(4) C94 C89 C90 C91 0.6(7) N14 C89 C90 C91 -177.3(4) C89 C90 C91 C92 0.9(7) C96 O17 C92 C91 3.2(6) C96 O17 C92 C93 -176.7(4) C90 C91 C92 O17 178.3(4) C90 C91 C92 C93 -1.8(6) O17 C92 C93 C94 -178.8(4) C91 C92 C93 C94 1.3(6) O17 C92 C93 C95 -2.4(7) C91 C92 C93 C95 177.7(4) C90 C89 C94 C93 -1.1(7) N14 C89 C94 C93 176.9(4) C92 C93 C94 C89 0.2(6) C95 C93 C94 C89 -176.8(4) C102 N15 C95 O16 3.2(7) C102 N15 C95 C93 -174.5(4) C94 C93 C95 O16 -14.6(6) C92 C93 C95 O16 168.8(5) C94 C93 C95 N15 163.1(4) C92 C93 C95 N15 -13.5(7) C92 O17 C96 C97 78.1(5) O17 C96 C97 C100 58.3(5) O17 C96 C97 C98 -176.4(4) C100 C97 C98 C99 -158.4(5) C96 C97 C98 C99 77.7(6) C96 C97 C100 C101 -164.3(5) C98 C97 C100 C101 73.3(7) C95 N15 C102 C107 23.6(6) C95 N15 C102 C103 -160.1(4) C108 O18 C103 C104 3.5(6) C108 O18 C103 C102 -176.1(4) C107 C102 C103 O18 176.6(4) N15 C102 C103 O18 0.1(5) C107 C102 C103 C104 -3.1(6) N15 C102 C103 C104 -179.5(4) O18 C103 C104 C105 -178.5(4) C102 C103 C104 C105 1.1(6) C114 O19 C105 C104 11.1(6) C114 O19 C105 C106 -168.1(4) C103 C104 C105 O19 -178.1(4) C103 C104 C105 C106 1.1(6) C120 N16 C106 C107 23.0(6) C120 N16 C106 C105 -159.3(4) O19 C105 C106 C107 177.9(4) C104 C105 C106 C107 -1.4(6) O19 C105 C106 N16 0.2(5) C104 C105 C106 N16 -179.1(4) N16 C106 C107 C102 177.0(4) C105 C106 C107 C102 -0.6(6) C103 C102 C107 C106 2.8(6) N15 C102 C107 C106 179.1(4) C103 O18 C108 C109 -83.9(5) O18 C108 C109 C110 -60.5(6) O18 C108 C109 C112 178.4(5) C108 C109 C110 C111 168.7(6) C112 C109 C110 C111 -69.7(8) C108 C109 C112 C11A 31(2) C110 C109 C112 C11A -91(2) C108 C109 C112 C113 -62.9(10) C110 C109 C112 C113 174.8(8) C105 O19 C114 C115 -90.6(5) O19 C114 C115 C118 -58.8(7) O19 C114 C115 C116 177.5(5) C118 C115 C116 C11B 157.9(10) C114 C115 C116 C11B -77.9(10) C118 C115 C116 C117 90.0(15) C114 C115 C116 C117 -145.9(13) C114 C115 C118 C119 160.5(8) C116 C115 C118 C119 -77.2(10) C106 N16 C120 O20 5.6(7) C106 N16 C120 C121 -175.5(4) O20 C120 C121 C126 -21.7(6) N16 C120 C121 C126 159.4(4) O20 C120 C121 C122 158.0(5) N16 C120 C121 C122 -20.9(6) C127 O21 C122 C121 -178.2(4) C127 O21 C122 C123 1.2(6) C126 C121 C122 O21 179.3(4) C120 C121 C122 O21 -0.4(6) C126 C121 C122 C123 -0.1(6) C120 C121 C122 C123 -179.8(4) O21 C122 C123 C124 -178.9(4) C121 C122 C123 C124 0.4(6) C122 C123 C124 C125 -0.5(6) C123 C124 C125 C126 0.3(6) C123 C124 C125 N9 179.6(4) N10 N9 C125 C124 179.1(4) N10 N9 C125 C126 -1.6(6) C124 C125 C126 C121 0.0(6) N9 C125 C126 C121 -179.3(4) C122 C121 C126 C125 -0.1(6) C120 C121 C126 C125 179.6(4) C122 O21 C127 C128 78.4(5) O21 C127 C128 C129 -176.0(4) O21 C127 C128 C131 59.2(5) C127 C128 C129 C130 69.8(7) C131 C128 C129 C130 -165.1(6) C127 C128 C131 C132 -167.0(5) C129 C128 C131 C132 69.7(7) N9 N10 C133 C138 170.2(4) N9 N10 C133 C134 -12.2(6) C138 C133 C134 C135 -1.8(6) N10 C133 C134 C135 -179.3(4) C133 C134 C135 C136 -1.2(6) C140 O22 C136 C135 7.6(6) C140 O22 C136 C137 -173.7(4) C134 C135 C136 O22 -178.7(4) C134 C135 C136 C137 2.7(6) O22 C136 C137 C138 -179.9(4) C135 C136 C137 C138 -1.2(6) O22 C136 C137 C139 -0.8(6) C135 C136 C137 C139 177.9(4) C134 C133 C138 C137 3.3(6) N10 C133 C138 C137 -178.9(4) C136 C137 C138 C133 -1.8(6) C139 C137 C138 C133 179.0(4) C146 N11 C139 O23 0.8(7) C146 N11 C139 C137 -176.8(4) C138 C137 C139 O23 -0.2(6) C136 C137 C139 O23 -179.3(5) C138 C137 C139 N11 177.5(4) C136 C137 C139 N11 -1.7(7) C136 O22 C140 C141 73.5(5) O22 C140 C141 C144 61.5(5) O22 C140 C141 C142 -173.3(4) C144 C141 C142 C143 -165.2(7) C140 C141 C142 C143 70.8(8) C140 C141 C144 C145 -168.5(5) C142 C141 C144 C145 67.9(7) C139 N11 C146 C151 3.7(6) C139 N11 C146 C147 -178.7(4) C171 O24 C147 C148 5.9(6) C171 O24 C147 C146 -173.3(4) C151 C146 C147 O24 179.0(4) N11 C146 C147 O24 1.3(5) C151 C146 C147 C148 -0.2(6) N11 C146 C147 C148 -177.9(4) O24 C147 C148 C149 -179.0(4) C146 C147 C148 C149 0.2(6) C152 O13 C149 C148 -3.2(6) C152 O13 C149 C150 176.6(4) C147 C148 C149 O13 -179.9(4) C147 C148 C149 C150 0.3(6) C158 N12 C150 C151 -2.6(7) C158 N12 C150 C149 175.8(4) O13 C149 C150 C151 179.5(4) C148 C149 C150 C151 -0.7(6) O13 C149 C150 N12 1.1(5) C148 C149 C150 N12 -179.1(4) C147 C146 C151 C150 -0.2(6) N11 C146 C151 C150 177.3(4) N12 C150 C151 C146 178.9(4) C149 C150 C151 C146 0.6(6) C149 O13 C152 C153 -168.7(4) O13 C152 C153 C154 165.5(5) O13 C152 C153 C156 -69.3(6) C152 C153 C154 C15B -66.9(10) C156 C153 C154 C15B 168.8(8) C152 C153 C154 C155 49.9(10) C156 C153 C154 C155 -74.3(10) C152 C153 C156 C157 174.1(5) C154 C153 C156 C157 -62.6(7) C150 N12 C158 O14 -0.7(10) C150 N12 C158 C159 179.9(4) O14 C158 C159 C164 5.1(9) N12 C158 C159 C164 -175.5(4) O14 C158 C159 C160 -172.5(7) N12 C158 C159 C160 7.0(8) C165 O15 C160 C161 1.5(6) C165 O15 C160 C159 -179.0(4) C164 C159 C160 O15 179.8(4) C158 C159 C160 O15 -2.7(7) C164 C159 C160 C161 -0.7(6) C158 C159 C160 C161 176.8(5) O15 C160 C161 C162 -178.8(4) C159 C160 C161 C162 1.7(6) C160 C161 C162 C163 -1.5(7) C161 C162 C163 C164 0.2(7) C161 C162 C163 N13 -179.2(4) N14 N13 C163 C162 167.2(4) N14 N13 C163 C164 -12.2(6) C162 C163 C164 C159 0.9(7) N13 C163 C164 C159 -179.8(4) C160 C159 C164 C163 -0.6(7) C158 C159 C164 C163 -178.4(4) C160 O15 C165 C166 76.4(5) O15 C165 C166 C167 59.6(5) O15 C165 C166 C169 -174.8(4) C165 C166 C167 C168 -167.5(5) C169 C166 C167 C168 69.4(6) C165 C166 C169 C170 73.5(6) C167 C166 C169 C170 -162.1(5) C147 O24 C171 C172 -85.3(5) O24 C171 C172 C173 -60.5(5) O24 C171 C172 C175 176.5(4) C171 C172 C173 C174 162.9(5) C175 C172 C173 C174 -75.4(7) C171 C172 C175 C176 -73.0(7) C173 C172 C175 C176 164.5(6)