#------------------------------------------------------------------------------ #$Date: 2026-05-29 00:30:35 +0100 (Fri, 29 May 2026) $ #$Revision: 306114 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577303.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_1577303 loop_ _publ_author_name 'Soldner, Simon' '\"O\,cal, \"Omer E' 'Shoyama, Kazutaka' 'Horneber, Dominik' 'D\"ureth, Johannes' 'H\"ofling, Sven' 'Klembt, Sebastian' 'Stolte, Matthias' 'W\"urthner, Frank' _publ_section_title ; Colour by Design: Tuning the Solid-State Emission of Coronene Bisimide by Tailored Matrices ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02467J _journal_year 2026 _chemical_formula_moiety '2(C100 H106 N2 O4), 2(C18 H12), 5(C7 H8)' _chemical_formula_sum 'C271 H276 N4 O8' _chemical_formula_weight 3716.97 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2026-03-23 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.52(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.982(4) _cell_length_b 28.663(4) _cell_length_c 30.843(4) _cell_measurement_reflns_used 37600 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.942 _cell_measurement_theta_min 0.846 _cell_volume 10592(4) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'costum designed PXII GUI' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.789 _diffrn_measurement_device_type ; Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing robot ; _diffrn_measurement_method '180\deg \p scan' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.61989 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.789 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 30236 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.789 _diffrn_reflns_theta_full 21.835 _diffrn_reflns_theta_max 27.942 _diffrn_reflns_theta_min 0.846 _diffrn_source 'P11@PETRA III, DESY, Hamburg, Germany' _exptl_absorpt_coefficient_mu 0.053 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.165 _exptl_crystal_description needle _exptl_crystal_F_000 3988 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.589 _refine_diff_density_min -0.515 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1591 _refine_ls_number_reflns 30236 _refine_ls_number_restraints 1207 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.1805 _refine_ls_R_factor_gt 0.1245 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2649P)^2^+3.6700P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3984 _refine_ls_wR_factor_ref 0.4539 _reflns_Friedel_coverage 0.000 _reflns_number_gt 15304 _reflns_number_total 30236 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02467j2.cif _cod_data_source_block siso-cdi-oeoe27-t_a_tw _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1577303 _shelx_shelxl_version_number 2019/3 _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 0.995 _shelx_estimated_absorpt_t_max 0.999 _shelx_res_file ; TITL .\SiSo-CDI-OeOe27-P_a.res in P2(1)/c siso-cdi-oeoe27-t_a_tw.res created by SHELXL-2019/3 at 09:45:57 on 20-Sep-2023 REM Old TITL SiSo-CDI-OeOe27-P in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.410, Rweak 0.045, Alpha 0.138 REM 0.523 for 438 systematic absences, Orientation as input REM Formula found by SHELXT: C106 N24 O4 CELL 0.61989 11.9820 28.6630 30.8430 90.000 90.520 90.000 ZERR 2 0.0035 0.0035 0.0038 0.000 0.056 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O DISP $C 0.00221 0.00124 8.74687!SOURCE KISSEL DISP $H -0.00002 0.00000 0.66397!SOURCE KISSEL DISP $N 0.00456 0.00252 14.27568!SOURCE KISSEL DISP $O 0.00811 0.00460 22.85500!SOURCE KISSEL UNIT 542 552 8 16 REM CGLS 10 REM LIST 6 L.S. 10 LIST 4 ACTA BOND $H CONF TEMP -173.15 SIZE 0.1 0.03 0.01 REM orange needle REM constraints and restraints SAME_TOL C1 > C7 RIGU_TOL C1 > C7 DELU_TOL C1 > C7 ISOR_TOL C1 > C7 DFIX_CDI 1.530 C81 C82 C82 C83 C83 C84 DFIX_CDI 1.530 C84 C85 C85 C86 C86 C87 C87 C88 C88 C89 C89 C90 DFIX_CDI 1.530 C91 C92 C92 C93 C93 C94 DFIX_CDI 1.530 C94 C95 C95 C96 C96 C97 C97 C98 C98 C99 C99 C100 DANG_CDI 2.499 C81 C83 C82 C84 C83 C85 DANG_CDI 2.499 C84 C86 C85 C87 C86 C88 C87 C89 C88 C90 DANG_CDI 2.499 C91 C93 C92 C94 C93 C95 DANG_CDI 2.499 C94 C96 C95 C97 C96 C98 C97 C99 C98 C100 REM disorder DFIX_1 1.530 C83 C84A C84A C85A C85A C86A C86A C87A DFIX_1 1.530 C87A C88A C88A C89A C89A C90A DANG_1 2.499 C82 C84A C83 C85A C84A C86A C85A C87A DANG_1 2.499 C86A C88A C87A C89A C88A C90A RIGU_1 C83 C84 > C90 DELU_1 C83 C84 > C90 ISOR_1 C84 > C90 RIGU_1 C83 C84A > C90A DELU_1 C83 C84A > C90A ISOR_1 C84A > C90A REM disorder DFIX_1 1.530 C98 C199 C199 C200 DANG_1 2.499 C97 C199 C98 C200 RIGU_1 C98 C199 C200 DELU_1 C98 C199 C200 ISOR_1 C199 C200 REM disorder SADI_1 C30 C35 C30 C35A CHIV_1 C30 C35 C35A C38 C38A SIMU_1 0.01 0.02 1.0 C35 C35A C38 C38A C41 C41A RIGU_1 C30 C35A > C44A DELU_1 C30 C35A > C44A ISOR_1 C35A > C44A REM disorder SADI_1 C56 C61 C56 C61A CHIV_1 C56 C61 C61A C64 C64A SIMU_1 0.01 0.02 1.0 C61 C61A C64 C64A C67 C67A RIGU_1 C56 C61A > C70A DELU_1 C56 C61A > C70A ISOR_1 C61A > C70A REM end constraints and restraints FMAP 2 PLAN 200 WGHT 0.264900 3.670000 BASF 0.22384 FVAR 3.34754 0.65549 0.68197 0.55966 0.72529 0.79921 RESI 1 CDI O1 4 1.230603 0.539530 0.234680 11.00000 0.02872 0.03220 = 0.16506 -0.00771 -0.00261 -0.00385 O2 4 0.972264 0.655809 0.231202 11.00000 0.03650 0.02647 = 0.12982 -0.00028 -0.00227 -0.00241 O3 4 0.279555 0.388984 0.225150 11.00000 0.03081 0.02822 = 0.14395 -0.00197 -0.00170 -0.00074 O4 4 0.535426 0.275816 0.199478 11.00000 0.03719 0.02501 = 0.14222 -0.00419 -0.00240 0.00028 N1 3 1.100843 0.597424 0.232017 11.00000 0.02920 0.02839 = 0.12947 -0.00481 -0.00238 -0.00525 N2 3 0.408645 0.332226 0.215027 11.00000 0.03146 0.02622 = 0.11669 -0.00102 -0.00243 -0.00197 C1 1 1.066225 0.469070 0.228462 11.00000 0.03169 0.02997 = 0.13837 -0.00545 -0.00340 0.00169 AFIX 43 H1 2 1.142072 0.459467 0.227768 11.00000 -1.20000 AFIX 0 C2 1 1.040995 0.515780 0.231408 11.00000 0.02978 0.03147 = 0.11787 -0.00477 -0.00267 -0.00409 C3 1 0.928614 0.530874 0.232664 11.00000 0.03072 0.02730 = 0.11014 -0.00312 -0.00333 -0.00070 C4 1 0.841366 0.497915 0.231584 11.00000 0.03255 0.02485 = 0.10724 -0.00076 -0.00222 0.00124 C5 1 0.900715 0.578727 0.234350 11.00000 0.03329 0.02535 = 0.11188 -0.00096 -0.00087 -0.00060 C6 1 0.791698 0.593366 0.237154 11.00000 0.03394 0.02323 = 0.12162 -0.00277 -0.00159 0.00022 AFIX 43 H6 2 0.775909 0.625804 0.238623 11.00000 -1.20000 AFIX 0 C7 1 0.702285 0.560825 0.237892 11.00000 0.03301 0.02262 = 0.12298 -0.00030 -0.00309 0.00032 C8 1 0.728469 0.512819 0.233952 11.00000 0.03121 0.02563 = 0.10980 -0.00214 -0.00342 -0.00152 C9 1 0.587396 0.574877 0.241157 11.00000 0.03625 0.02313 = 0.12958 -0.00356 -0.00070 0.00097 C10 1 0.505639 0.541584 0.239395 11.00000 0.02990 0.02688 = 0.13118 -0.00216 0.00033 0.00158 AFIX 43 H10 2 0.429922 0.551082 0.241503 11.00000 -1.20000 AFIX 0 C11 1 0.529691 0.493443 0.234540 11.00000 0.03036 0.02644 = 0.12125 0.00010 -0.00034 0.00122 C12 1 0.642254 0.478857 0.232151 11.00000 0.02930 0.02469 = 0.11696 -0.00075 -0.00223 0.00017 C13 1 0.443985 0.459387 0.231460 11.00000 0.02833 0.02989 = 0.12864 -0.00054 -0.00174 -0.00172 AFIX 43 H13 2 0.368119 0.468792 0.233131 11.00000 -1.20000 AFIX 0 C14 1 0.469210 0.413121 0.226108 11.00000 0.03157 0.02624 = 0.11593 0.00159 -0.00273 -0.00063 C15 1 0.581618 0.397971 0.223375 11.00000 0.03010 0.02612 = 0.10984 0.00142 -0.00210 -0.00064 C16 1 0.668396 0.431016 0.226965 11.00000 0.03081 0.02484 = 0.11180 -0.00110 -0.00263 0.00051 C17 1 0.608726 0.350652 0.215773 11.00000 0.03201 0.02366 = 0.11613 -0.00132 -0.00173 -0.00148 C18 1 0.717838 0.336338 0.213902 11.00000 0.03297 0.02379 = 0.13361 -0.00167 -0.00176 0.00223 AFIX 43 H18 2 0.733553 0.304343 0.208729 11.00000 -1.20000 AFIX 0 C19 1 0.807621 0.367916 0.219463 11.00000 0.03272 0.02416 = 0.13196 -0.00060 -0.00431 0.00170 C20 1 0.781874 0.415802 0.224827 11.00000 0.03147 0.02526 = 0.11822 -0.00045 -0.00140 0.00085 C21 1 0.922959 0.353429 0.219452 11.00000 0.03250 0.02591 = 0.14852 -0.00266 0.00090 0.00215 C22 1 1.004357 0.386746 0.222775 11.00000 0.03045 0.02814 = 0.15147 -0.00202 -0.00183 0.00495 AFIX 43 H22 2 1.080205 0.377099 0.222617 11.00000 -1.20000 AFIX 0 C23 1 0.980480 0.435161 0.226453 11.00000 0.03139 0.02775 = 0.12599 -0.00197 -0.00422 0.00126 C24 1 0.868066 0.449541 0.227745 11.00000 0.03288 0.02620 = 0.11569 0.00017 -0.00354 0.00187 C25 1 1.132302 0.550345 0.232790 11.00000 0.03285 0.02815 = 0.13339 -0.00647 -0.00063 -0.00389 C26 1 0.989966 0.614444 0.232365 11.00000 0.03469 0.02830 = 0.11479 -0.00259 -0.00253 -0.00345 C27 1 0.377624 0.378557 0.222279 11.00000 0.03309 0.02463 = 0.11904 -0.00090 -0.00548 -0.00115 C28 1 0.519014 0.316234 0.209231 11.00000 0.03341 0.02725 = 0.11556 0.00168 -0.00388 -0.00174 C29 1 1.186618 0.633297 0.234605 11.00000 0.03370 0.02768 = 0.13650 -0.00288 -0.00334 -0.00217 C30 1 1.235988 0.649282 0.196866 11.00000 0.03772 0.03440 = 0.14166 -0.00504 0.00239 -0.00579 C31 1 1.308001 0.687874 0.200075 11.00000 0.04165 0.03390 = 0.14998 -0.00442 0.00311 -0.00678 AFIX 43 H31 2 1.342136 0.699643 0.174637 11.00000 -1.20000 AFIX 0 C32 1 1.329933 0.708834 0.239104 11.00000 0.03812 0.03207 = 0.15711 -0.00687 0.00012 -0.00192 AFIX 43 H32 2 1.378435 0.735018 0.240548 11.00000 -1.20000 AFIX 0 C33 1 1.281585 0.691917 0.276304 11.00000 0.03631 0.02740 = 0.14614 -0.00861 -0.00824 0.00015 AFIX 43 H33 2 1.297869 0.706368 0.303349 11.00000 -1.20000 AFIX 0 C34 1 1.208338 0.653486 0.274781 11.00000 0.03424 0.02838 = 0.13775 -0.00289 -0.00585 0.00108 PART 1 C35 1 1.216566 0.628809 0.153659 61.00000 0.05009 0.04652 = 0.13617 -0.00439 0.00762 -0.01854 C36 1 1.254933 0.584860 0.141909 61.00000 0.09070 0.04405 = 0.11969 -0.00029 0.00756 -0.01014 AFIX 43 H36 2 1.286008 0.565044 0.163556 61.00000 -1.20000 AFIX 0 C37 1 1.249042 0.569243 0.099541 61.00000 0.09171 0.04925 = 0.12678 0.00150 0.00073 -0.00439 AFIX 43 H37 2 1.281831 0.540067 0.092491 61.00000 -1.20000 AFIX 0 C38 1 1.196911 0.594737 0.067052 61.00000 0.06174 0.06781 = 0.13518 -0.01499 0.00899 -0.00016 C39 1 1.156436 0.639380 0.079051 61.00000 0.06408 0.07320 = 0.12627 -0.00176 0.00110 -0.00417 AFIX 43 H39 2 1.120449 0.658413 0.057938 61.00000 -1.20000 AFIX 0 C40 1 1.168668 0.655570 0.121084 61.00000 0.05609 0.05166 = 0.14836 -0.00675 0.00957 -0.00230 AFIX 43 H40 2 1.143326 0.686103 0.127826 61.00000 -1.20000 AFIX 0 C41 1 1.180096 0.578310 0.019796 61.00000 0.06518 0.08468 = 0.13181 -0.00737 0.00094 -0.00114 C42 1 1.056503 0.574825 0.009631 61.00000 0.07793 0.11590 = 0.12812 -0.01386 0.00066 -0.01542 AFIX 33 H42A 2 1.020798 0.604974 0.015179 61.00000 -1.50000 H42B 2 1.045905 0.566356 -0.020914 61.00000 -1.50000 H42C 2 1.022817 0.550890 0.028047 61.00000 -1.50000 AFIX 0 C43 1 1.233730 0.614227 -0.011108 61.00000 0.07542 0.09502 = 0.13922 -0.00273 0.00705 -0.00135 AFIX 33 H43A 2 1.313770 0.616631 -0.004675 61.00000 -1.50000 H43B 2 1.222915 0.604057 -0.041189 61.00000 -1.50000 H43C 2 1.198488 0.644749 -0.007039 61.00000 -1.50000 AFIX 0 C44 1 1.237564 0.531902 0.011442 61.00000 0.12502 0.08668 = 0.13340 -0.02162 -0.00382 0.01498 AFIX 33 H44A 2 1.317363 0.534762 0.018171 61.00000 -1.50000 H44B 2 1.204636 0.507788 0.029866 61.00000 -1.50000 H44C 2 1.227724 0.523254 -0.019095 61.00000 -1.50000 AFIX 0 PART 0 C45 1 1.155540 0.636884 0.314996 11.00000 0.04722 0.03235 = 0.12881 0.00090 -0.01322 -0.00309 C46 1 1.090304 0.667083 0.339981 11.00000 0.05877 0.04007 = 0.11944 0.00191 -0.00708 0.00157 AFIX 43 H46 2 1.076464 0.697830 0.329765 11.00000 -1.20000 AFIX 0 C47 1 1.046675 0.653622 0.378149 11.00000 0.08157 0.05524 = 0.13442 0.00333 0.00123 0.00197 AFIX 43 H47 2 1.004947 0.675546 0.394460 11.00000 -1.20000 AFIX 0 C48 1 1.060959 0.607904 0.394742 11.00000 0.12095 0.05288 = 0.12093 0.00740 -0.00942 -0.01729 C49 1 1.125134 0.577974 0.369860 11.00000 0.11569 0.03999 = 0.13786 0.01108 -0.01892 -0.00244 AFIX 43 H49 2 1.137704 0.547090 0.379961 11.00000 -1.20000 AFIX 0 C50 1 1.171791 0.591555 0.330620 11.00000 0.07594 0.03595 = 0.13585 0.00020 -0.01113 0.00165 AFIX 43 H50 2 1.214775 0.569962 0.314425 11.00000 -1.20000 AFIX 0 C51 1 1.009897 0.595049 0.438853 11.00000 0.16009 0.07376 = 0.13119 0.01326 0.00171 -0.02356 C52 1 0.889813 0.606509 0.440942 11.00000 0.13846 0.11370 = 0.16120 0.01206 0.02408 -0.04255 AFIX 137 H52A 2 0.879905 0.640324 0.438223 11.00000 -1.50000 H52B 2 0.859955 0.596024 0.468767 11.00000 -1.50000 H52C 2 0.849948 0.590777 0.417222 11.00000 -1.50000 AFIX 0 C53 1 1.030500 0.542710 0.448040 11.00000 0.24467 0.08413 = 0.15645 0.03231 0.01362 -0.02092 AFIX 137 H53A 2 0.996362 0.523972 0.424887 11.00000 -1.50000 H53B 2 0.997221 0.534311 0.475878 11.00000 -1.50000 H53C 2 1.110977 0.536672 0.449176 11.00000 -1.50000 AFIX 0 C54 1 1.078444 0.623249 0.474515 11.00000 0.23890 0.09699 = 0.13425 0.00828 -0.01698 -0.04976 AFIX 137 H54A 2 1.156447 0.612969 0.474473 11.00000 -1.50000 H54B 2 1.046301 0.617512 0.503128 11.00000 -1.50000 H54C 2 1.074889 0.656673 0.467952 11.00000 -1.50000 AFIX 0 C55 1 0.323046 0.296636 0.212848 11.00000 0.03124 0.02288 = 0.12002 0.00043 -0.00201 -0.00103 C56 1 0.277195 0.284563 0.172701 11.00000 0.03496 0.02993 = 0.11742 0.00122 -0.00080 0.00225 C57 1 0.205130 0.246290 0.171142 11.00000 0.04015 0.03372 = 0.12983 -0.00206 -0.00634 -0.00199 AFIX 43 H57 2 0.173289 0.237226 0.144109 11.00000 -1.20000 AFIX 0 C58 1 0.179080 0.221321 0.207967 11.00000 0.03379 0.02796 = 0.13330 -0.00286 -0.00494 -0.00197 AFIX 43 H58 2 0.129872 0.195390 0.206187 11.00000 -1.20000 AFIX 0 C59 1 0.225058 0.234283 0.247482 11.00000 0.03844 0.02646 = 0.12037 0.00098 0.00039 0.00056 AFIX 43 H59 2 0.206584 0.217177 0.272804 11.00000 -1.20000 AFIX 0 C60 1 0.298272 0.272146 0.250764 11.00000 0.03573 0.02690 = 0.11457 -0.00072 0.00054 0.00177 PART 1 C61 1 0.305606 0.309303 0.131779 31.00000 0.03765 0.03876 = 0.11997 0.00053 -0.00750 -0.00130 C62 1 0.363055 0.286464 0.098276 31.00000 0.06490 0.04145 = 0.12358 0.00386 0.00346 0.01037 AFIX 43 H62 2 0.388558 0.255431 0.102706 31.00000 -1.20000 AFIX 0 C63 1 0.382629 0.307549 0.060192 31.00000 0.05724 0.06267 = 0.13009 0.00507 0.00739 0.01493 AFIX 43 H63 2 0.423174 0.291117 0.038715 31.00000 -1.20000 AFIX 0 C64 1 0.345139 0.353306 0.050859 31.00000 0.04523 0.05063 = 0.12209 0.00718 -0.00502 0.00402 C65 1 0.287698 0.374892 0.083931 31.00000 0.05805 0.04241 = 0.12043 0.00748 -0.00152 0.00844 AFIX 43 H65 2 0.259508 0.405428 0.078984 31.00000 -1.20000 AFIX 0 C66 1 0.269295 0.354783 0.123228 31.00000 0.04828 0.03985 = 0.12027 0.00231 -0.00008 0.00585 AFIX 43 H66 2 0.231424 0.371814 0.145044 31.00000 -1.20000 AFIX 0 C67 1 0.360007 0.377354 0.007053 31.00000 0.05043 0.07072 = 0.11535 0.01318 -0.00138 0.01365 C68 1 0.421244 0.346419 -0.024506 31.00000 0.07221 0.07573 = 0.11297 0.00344 0.00363 0.00874 AFIX 33 H68A 2 0.429422 0.362783 -0.052194 31.00000 -1.50000 H68B 2 0.495230 0.338827 -0.012680 31.00000 -1.50000 H68C 2 0.378781 0.317592 -0.029103 31.00000 -1.50000 AFIX 0 C69 1 0.244563 0.389741 -0.011501 31.00000 0.05934 0.12805 = 0.08906 0.01563 -0.00473 0.01207 AFIX 33 H69A 2 0.205106 0.409791 0.009035 31.00000 -1.50000 H69B 2 0.253238 0.406260 -0.039084 31.00000 -1.50000 H69C 2 0.201583 0.361086 -0.016307 31.00000 -1.50000 AFIX 0 C70 1 0.424042 0.423748 0.013476 31.00000 0.06236 0.06504 = 0.13970 0.02202 0.00807 0.00829 AFIX 33 H70A 2 0.383716 0.443541 0.033969 31.00000 -1.50000 H70B 2 0.498961 0.417205 0.024946 31.00000 -1.50000 H70C 2 0.430011 0.439885 -0.014419 31.00000 -1.50000 AFIX 0 PART 0 C71 1 0.350700 0.283464 0.293372 11.00000 0.04475 0.03059 = 0.10820 0.00073 -0.00239 -0.00488 C72 1 0.414870 0.250059 0.315051 11.00000 0.05261 0.03523 = 0.12291 0.00080 -0.00457 0.00317 AFIX 43 H72 2 0.427820 0.220768 0.301588 11.00000 -1.20000 AFIX 0 C73 1 0.459283 0.258459 0.354989 11.00000 0.06415 0.04527 = 0.13068 0.01161 -0.01363 -0.00273 AFIX 43 H73 2 0.501998 0.234659 0.368711 11.00000 -1.20000 AFIX 0 C74 1 0.444433 0.300837 0.376631 11.00000 0.08350 0.04805 = 0.11858 0.00104 -0.01603 -0.01076 C75 1 0.380224 0.334134 0.354931 11.00000 0.11244 0.03861 = 0.12658 -0.00479 -0.01906 0.00271 AFIX 43 H75 2 0.367080 0.363340 0.368522 11.00000 -1.20000 AFIX 0 C76 1 0.335056 0.325975 0.314229 11.00000 0.08187 0.03429 = 0.11376 -0.00042 -0.01317 0.00025 AFIX 43 H76 2 0.292707 0.349746 0.300294 11.00000 -1.20000 AFIX 0 C77 1 0.490633 0.308632 0.421403 11.00000 0.14585 0.07674 = 0.12941 0.00881 -0.04066 -0.01008 C78 1 0.590546 0.282501 0.431444 11.00000 0.28317 0.20171 = 0.25418 -0.10661 -0.18901 0.11802 AFIX 33 H78A 2 0.578747 0.249566 0.424206 11.00000 -1.50000 H78B 2 0.652814 0.294775 0.414507 11.00000 -1.50000 H78C 2 0.607913 0.285420 0.462436 11.00000 -1.50000 AFIX 0 C79 1 0.507277 0.358635 0.432208 11.00000 0.34161 0.09479 = 0.23627 -0.06186 -0.16717 0.05455 AFIX 33 H79A 2 0.439056 0.376071 0.425284 11.00000 -1.50000 H79B 2 0.524432 0.361744 0.463201 11.00000 -1.50000 H79C 2 0.569333 0.371099 0.415272 11.00000 -1.50000 AFIX 0 C80 1 0.398533 0.296877 0.454139 11.00000 0.33755 0.79674 = 0.11072 0.04903 -0.05563 -0.31627 AFIX 33 H80A 2 0.331116 0.314778 0.447049 11.00000 -1.50000 H80B 2 0.381717 0.263449 0.452739 11.00000 -1.50000 H80C 2 0.424150 0.304925 0.483463 11.00000 -1.50000 AFIX 0 C81 1 0.557301 0.625511 0.246533 11.00000 0.03555 0.02343 = 0.16798 -0.00172 -0.00157 0.00270 AFIX 23 H81A 2 0.476549 0.629217 0.240384 11.00000 -1.20000 H81B 2 0.598171 0.643879 0.224612 11.00000 -1.20000 AFIX 0 C82 1 0.582271 0.645775 0.290748 11.00000 0.04522 0.03412 = 0.17807 -0.01836 0.00980 -0.00302 AFIX 23 H82A 2 0.566075 0.679635 0.289969 11.00000 -1.20000 H82B 2 0.662998 0.642053 0.296939 11.00000 -1.20000 AFIX 0 C83 1 0.517580 0.624173 0.327488 11.00000 0.07819 0.04410 = 0.17062 -0.02112 0.01745 -0.00636 PART 1 AFIX 23 H83A 2 0.514438 0.589879 0.323861 21.00000 -1.20000 H83B 2 0.440241 0.636329 0.327447 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H83C 2 0.442087 0.615340 0.317080 -21.00000 -1.20000 H83D 2 0.556016 0.595533 0.337571 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C84 1 0.579446 0.637108 0.372877 21.00000 0.08661 0.06829 = 0.17454 -0.02755 -0.00143 -0.00121 AFIX 23 H84A 2 0.656081 0.624232 0.372223 21.00000 -1.20000 H84B 2 0.585996 0.671479 0.374777 21.00000 -1.20000 AFIX 0 C85 1 0.522602 0.619538 0.414001 21.00000 0.11821 0.07177 = 0.16425 -0.01856 -0.00778 0.01210 AFIX 23 H85A 2 0.517139 0.585108 0.412552 21.00000 -1.20000 H85B 2 0.570253 0.627491 0.439328 21.00000 -1.20000 AFIX 0 C86 1 0.407022 0.639366 0.421139 21.00000 0.11571 0.07301 = 0.13509 -0.00168 0.00437 -0.00195 AFIX 23 H86A 2 0.357686 0.629481 0.396911 21.00000 -1.20000 H86B 2 0.376536 0.626109 0.448202 21.00000 -1.20000 AFIX 0 C87 1 0.404996 0.691322 0.424198 21.00000 0.07037 0.06892 = 0.14199 0.00121 -0.00561 -0.00301 AFIX 23 H87A 2 0.421962 0.704318 0.395258 21.00000 -1.20000 H87B 2 0.465442 0.701277 0.444244 21.00000 -1.20000 AFIX 0 C88 1 0.296664 0.712440 0.439508 21.00000 0.08051 0.08612 = 0.15804 -0.01414 -0.01065 0.00275 AFIX 23 H88A 2 0.236603 0.703547 0.418860 21.00000 -1.20000 H88B 2 0.278171 0.698666 0.467988 21.00000 -1.20000 AFIX 0 C89 1 0.297172 0.764581 0.443932 21.00000 0.07892 0.07741 = 0.14747 0.00799 0.00421 0.00922 AFIX 23 H89A 2 0.364185 0.774481 0.460538 21.00000 -1.20000 H89B 2 0.230393 0.774706 0.460092 21.00000 -1.20000 AFIX 0 C90 1 0.297338 0.787685 0.399112 21.00000 0.14149 0.13344 = 0.15537 0.02854 0.01974 0.06425 AFIX 33 H90A 2 0.297670 0.821680 0.402503 21.00000 -1.50000 H90B 2 0.364008 0.777960 0.383311 21.00000 -1.50000 H90C 2 0.230442 0.778185 0.382866 21.00000 -1.50000 AFIX 0 PART 0 C91 1 0.953286 0.302560 0.217682 11.00000 0.03373 0.02423 = 0.16868 -0.00223 -0.00088 0.00401 AFIX 23 H91A 2 1.032794 0.299645 0.209657 11.00000 -1.20000 H91B 2 0.908116 0.287277 0.194705 11.00000 -1.20000 AFIX 0 C92 1 0.934785 0.277250 0.260229 11.00000 0.03834 0.03030 = 0.17241 0.00417 -0.00118 0.00008 AFIX 23 H92A 2 0.854474 0.278853 0.267344 11.00000 -1.20000 H92B 2 0.954236 0.243954 0.256330 11.00000 -1.20000 AFIX 0 C93 1 1.001576 0.296377 0.298213 11.00000 0.04964 0.03531 = 0.16254 -0.00308 0.00661 0.00353 AFIX 23 H93A 2 0.979738 0.329191 0.303463 11.00000 -1.20000 H93B 2 1.081972 0.295884 0.291101 11.00000 -1.20000 AFIX 0 C94 1 0.982267 0.267916 0.339077 11.00000 0.07820 0.04323 = 0.17723 0.00421 -0.00504 0.00447 AFIX 23 H94A 2 1.003838 0.235187 0.333245 11.00000 -1.20000 H94B 2 0.901409 0.268162 0.345394 11.00000 -1.20000 AFIX 0 C95 1 1.045495 0.284578 0.379496 11.00000 0.08726 0.08656 = 0.17313 -0.01795 0.00274 0.00552 AFIX 23 H95A 2 1.027791 0.317807 0.384855 11.00000 -1.20000 H95B 2 1.126775 0.282060 0.374504 11.00000 -1.20000 AFIX 0 C96 1 1.014498 0.255664 0.419536 11.00000 0.13482 0.07820 = 0.15365 -0.00775 -0.01189 0.02303 AFIX 23 H96A 2 0.933081 0.258699 0.423940 11.00000 -1.20000 H96B 2 1.029752 0.222465 0.413009 11.00000 -1.20000 AFIX 0 C97 1 1.071984 0.267485 0.461318 11.00000 0.12718 0.23095 = 0.16977 -0.03956 -0.00347 0.05632 AFIX 23 H97A 2 1.056759 0.300590 0.468253 11.00000 -1.20000 H97B 2 1.153502 0.264198 0.457345 11.00000 -1.20000 AFIX 0 C98 1 1.037070 0.237386 0.499981 11.00000 0.23076 0.09990 = 0.18572 -0.01768 -0.03663 0.07357 PART 1 AFIX 23 H98A 2 0.956458 0.244057 0.503044 41.00000 -1.20000 H98B 2 1.041150 0.205089 0.488731 41.00000 -1.20000 AFIX 23 PART 0 PART 2 H98C 2 1.056062 0.204093 0.495738 -41.00000 -1.20000 H98D 2 0.956503 0.240447 0.506228 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C99 1 1.076601 0.233368 0.543951 41.00000 0.09898 0.08027 = 0.15196 -0.01247 -0.00209 0.00185 AFIX 23 H99A 2 1.084968 0.265641 0.554946 41.00000 -1.20000 H99B 2 1.152851 0.220216 0.542350 41.00000 -1.20000 AFIX 0 C100 1 1.019447 0.207295 0.577825 41.00000 0.08314 0.07101 = 0.20597 0.01415 -0.05038 -0.00357 AFIX 33 H10A 2 1.062101 0.209590 0.605003 41.00000 -1.50000 H10B 2 0.944679 0.220324 0.581961 41.00000 -1.50000 H10C 2 1.013202 0.174471 0.569246 41.00000 -1.50000 AFIX 66 PART 0 PART 2 SAME_1 C35 > C44 C35A 1 1.214845 0.630312 0.151727 -61.00000 0.04546 0.05051 = 0.13640 -0.00285 0.00898 -0.01357 C36A 1 1.127158 0.651540 0.129475 -61.00000 0.15186 0.25135 = 0.13452 -0.06033 -0.01980 0.14603 AFIX 43 H36A 2 1.084696 0.675267 0.143125 -61.00000 -1.20000 AFIX 65 C37A 1 1.101597 0.638053 0.087250 -61.00000 0.20218 0.31794 = 0.18331 -0.12181 -0.07570 0.18462 AFIX 43 H37A 2 1.041667 0.652562 0.072042 -61.00000 -1.20000 AFIX 65 C38A 1 1.163724 0.603337 0.067277 -61.00000 0.06232 0.07065 = 0.12691 -0.00883 0.00499 0.00181 C39A 1 1.251411 0.582108 0.089529 -61.00000 0.19646 0.16542 = 0.18441 -0.08035 -0.08326 0.11061 AFIX 43 H39A 2 1.293872 0.558382 0.075878 -61.00000 -1.20000 AFIX 65 C40A 1 1.276973 0.595595 0.131753 -61.00000 0.04644 0.15805 = 0.15669 -0.04953 -0.02005 0.04446 AFIX 43 H40A 2 1.336903 0.581086 0.146961 -61.00000 -1.20000 AFIX 0 C41A 1 1.135582 0.586638 0.020040 -61.00000 0.06011 0.08181 = 0.13135 -0.01223 0.00059 0.00956 C42A 1 1.077945 0.623921 -0.006007 -61.00000 0.13647 0.12599 = 0.15035 -0.01892 -0.02731 0.06934 AFIX 33 H42D 2 1.125316 0.651763 -0.007044 -61.00000 -1.50000 H42E 2 1.064163 0.612546 -0.035538 -61.00000 -1.50000 H42F 2 1.006736 0.631787 0.007559 -61.00000 -1.50000 AFIX 0 C43A 1 1.246599 0.573438 -0.001934 -61.00000 0.09602 0.08701 = 0.13744 0.00671 0.02694 0.03256 AFIX 33 H43D 2 1.284232 0.549103 0.015063 -61.00000 -1.50000 H43E 2 1.231274 0.561812 -0.031270 -61.00000 -1.50000 H43F 2 1.294692 0.601028 -0.003531 -61.00000 -1.50000 AFIX 0 C44A 1 1.057993 0.544721 0.020324 -61.00000 0.06733 0.10522 = 0.26054 -0.05056 -0.02773 -0.01138 AFIX 33 H44D 2 1.092502 0.519405 0.037069 -61.00000 -1.50000 H44E 2 0.986999 0.553481 0.033591 -61.00000 -1.50000 H44F 2 1.044427 0.534240 -0.009505 -61.00000 -1.50000 AFIX 0 PART 0 PART 2 SAME_1 C61 > C70 C61A 1 0.294049 0.312537 0.132740 -31.00000 0.04001 0.03493 = 0.11566 0.00136 -0.00393 -0.00134 C62A 1 0.397528 0.314807 0.112597 -31.00000 0.04080 0.03886 = 0.11800 -0.00081 -0.00116 -0.00062 AFIX 43 H62A 2 0.459744 0.299436 0.125485 -31.00000 -1.20000 AFIX 0 C63A 1 0.411224 0.338492 0.075000 -31.00000 0.04400 0.04112 = 0.12346 0.00196 -0.00084 -0.00453 AFIX 43 H63A 2 0.483071 0.339369 0.062251 -31.00000 -1.20000 AFIX 0 C64A 1 0.320981 0.362171 0.053960 -31.00000 0.05374 0.05487 = 0.12307 0.00834 -0.00580 -0.00501 C65A 1 0.220128 0.360478 0.075534 -31.00000 0.04637 0.05720 = 0.12612 0.01620 -0.00805 0.00418 AFIX 43 H65A 2 0.158253 0.376803 0.063450 -31.00000 -1.20000 AFIX 0 C66A 1 0.205435 0.336769 0.112890 -31.00000 0.04091 0.05073 = 0.12717 0.01459 -0.00540 0.00007 AFIX 43 H66A 2 0.133953 0.336476 0.125962 -31.00000 -1.20000 AFIX 0 C67A 1 0.328131 0.387212 0.010025 -31.00000 0.07097 0.08496 = 0.12347 0.01641 -0.00175 -0.00603 C68A 1 0.274880 0.435592 0.014179 -31.00000 0.45350 0.13228 = 0.18963 0.07959 0.07282 0.13549 AFIX 33 H68D 2 0.197171 0.432261 0.023324 -31.00000 -1.50000 H68E 2 0.316311 0.453924 0.035780 -31.00000 -1.50000 H68F 2 0.277101 0.451532 -0.013909 -31.00000 -1.50000 AFIX 0 C69A 1 0.448120 0.391383 -0.004055 -31.00000 0.06641 0.34685 = 0.18867 0.15109 -0.02650 -0.05177 AFIX 33 H69D 2 0.480879 0.360181 -0.006550 -31.00000 -1.50000 H69E 2 0.451063 0.407142 -0.032219 -31.00000 -1.50000 H69F 2 0.490273 0.409533 0.017470 -31.00000 -1.50000 AFIX 0 C70A 1 0.257594 0.362182 -0.025066 -31.00000 0.08463 0.35034 = 0.12599 -0.05441 -0.00078 -0.03645 AFIX 33 H70D 2 0.180117 0.359788 -0.015400 -31.00000 -1.50000 H70E 2 0.260198 0.380027 -0.052140 -31.00000 -1.50000 H70F 2 0.287694 0.330844 -0.029929 -31.00000 -1.50000 AFIX 0 PART 0 PART 2 SAME_1 C84 > C90 C84A 1 0.508328 0.656620 0.363000 -21.00000 0.07015 0.04252 = 0.14477 -0.00449 -0.00668 -0.00633 AFIX 23 H84C 2 0.488730 0.687778 0.351359 -21.00000 -1.20000 H84D 2 0.581680 0.659245 0.377832 -21.00000 -1.20000 AFIX 0 C85A 1 0.421204 0.642142 0.395789 -21.00000 0.11876 0.06350 = 0.14936 -0.00736 0.01752 -0.02179 AFIX 23 H85C 2 0.346094 0.647758 0.383207 -21.00000 -1.20000 H85D 2 0.428393 0.608236 0.401259 -21.00000 -1.20000 AFIX 0 C86A 1 0.430571 0.667790 0.438559 -21.00000 0.23678 0.07162 = 0.15168 -0.01199 0.02909 0.00179 AFIX 23 H86C 2 0.376286 0.654284 0.459057 -21.00000 -1.20000 H86D 2 0.506257 0.662757 0.450824 -21.00000 -1.20000 AFIX 0 C87A 1 0.409642 0.719627 0.434897 -21.00000 0.21087 0.06835 = 0.16045 -0.02493 0.00453 -0.00103 AFIX 23 H87C 2 0.415419 0.733769 0.464116 -21.00000 -1.20000 H87D 2 0.468403 0.733693 0.416710 -21.00000 -1.20000 AFIX 0 C88A 1 0.297117 0.731248 0.415580 -21.00000 0.22657 0.10518 = 0.22906 0.07042 -0.02889 -0.03267 AFIX 23 H88C 2 0.238594 0.719340 0.435146 -21.00000 -1.20000 H88D 2 0.289024 0.714651 0.387578 -21.00000 -1.20000 AFIX 0 C89A 1 0.277202 0.782574 0.407983 -21.00000 0.16987 0.09611 = 0.21746 0.01048 0.02587 -0.00904 AFIX 23 H89C 2 0.320738 0.793180 0.382698 -21.00000 -1.20000 H89D 2 0.302190 0.800590 0.433678 -21.00000 -1.20000 AFIX 0 C90A 1 0.152280 0.791147 0.399618 -21.00000 0.17220 0.10169 = 0.17037 -0.01632 0.00608 -0.02248 AFIX 33 H90D 2 0.139448 0.824502 0.394687 -21.00000 -1.50000 H90E 2 0.128106 0.773507 0.373985 -21.00000 -1.50000 H90F 2 0.109602 0.780900 0.424845 -21.00000 -1.50000 AFIX 0 PART 0 PART 2 C199 1 1.112548 0.261032 0.536369 -41.00000 0.15482 0.07333 = 0.19017 0.02661 -0.00171 0.01695 AFIX 23 H99C 2 1.073118 0.290490 0.543032 -41.00000 -1.20000 H99D 2 1.101957 0.240891 0.562080 -41.00000 -1.20000 AFIX 0 C200 1 1.232177 0.273946 0.538507 -41.00000 0.15157 0.13689 = 0.19466 0.04922 0.02799 0.02774 AFIX 33 H10D 2 1.248924 0.288111 0.566744 -41.00000 -1.50000 H10E 2 1.278023 0.245943 0.534771 -41.00000 -1.50000 H10F 2 1.248728 0.296326 0.515422 -41.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI 2 TP C1 1 0.880489 0.426005 0.117267 11.00000 0.24693 0.05425 = 0.10485 -0.00656 -0.01697 0.00129 AFIX 43 H1 2 0.841730 0.397095 0.117541 11.00000 -1.20000 AFIX 0 C2 1 1.002238 0.427205 0.115092 11.00000 0.16539 0.16169 = 0.15117 -0.03385 -0.03668 0.08655 AFIX 43 H2 2 1.042793 0.398943 0.111963 11.00000 -1.20000 AFIX 0 C3 1 1.053178 0.464973 0.117309 11.00000 0.15206 0.12313 = 0.16428 -0.04203 -0.03500 0.06119 AFIX 43 H3 2 1.132461 0.464740 0.117876 11.00000 -1.20000 AFIX 0 C4 1 0.998765 0.506601 0.118948 11.00000 0.10089 0.10565 = 0.13752 -0.01227 -0.00600 0.02824 AFIX 43 H4 2 1.041958 0.534394 0.119353 11.00000 -1.20000 AFIX 0 C5 1 0.881744 0.510570 0.120073 11.00000 0.09438 0.06207 = 0.10612 -0.00506 -0.00528 0.00312 C6 1 0.826453 0.556285 0.124286 11.00000 0.07414 0.05399 = 0.10772 0.00350 -0.00303 -0.00760 C7 1 0.890464 0.597443 0.126753 11.00000 0.09100 0.06822 = 0.12638 0.00717 -0.00902 -0.01697 AFIX 43 H7 2 0.969462 0.595458 0.125147 11.00000 -1.20000 AFIX 0 C8 1 0.841968 0.639635 0.131348 11.00000 0.13332 0.05303 = 0.13080 0.00245 -0.01240 -0.01558 AFIX 43 H8 2 0.886826 0.666952 0.132291 11.00000 -1.20000 AFIX 0 C9 1 0.727334 0.643282 0.134690 11.00000 0.14682 0.05668 = 0.12463 -0.00485 -0.01647 0.02359 AFIX 43 H9 2 0.693644 0.672911 0.138965 11.00000 -1.20000 AFIX 0 C10 1 0.661711 0.603563 0.131781 11.00000 0.09793 0.09071 = 0.12394 -0.00214 -0.00525 0.02236 AFIX 43 H10 2 0.582850 0.606298 0.133440 11.00000 -1.20000 AFIX 0 C11 1 0.710368 0.559087 0.126388 11.00000 0.07731 0.07506 = 0.10595 0.00088 -0.00356 -0.00341 C12 1 0.643555 0.515970 0.123029 11.00000 0.09025 0.11862 = 0.09662 0.00288 -0.00106 -0.03890 C13 1 0.528864 0.516359 0.123698 11.00000 0.08041 0.18087 = 0.13744 -0.00592 -0.00171 -0.03533 AFIX 43 H13 2 0.487840 0.544671 0.125128 11.00000 -1.20000 AFIX 0 C14 1 0.471460 0.469553 0.122048 11.00000 0.07853 0.32397 = 0.11155 0.01151 -0.00463 -0.09884 AFIX 43 H14 2 0.392600 0.466171 0.122376 11.00000 -1.20000 AFIX 0 C15 1 0.545216 0.431186 0.119972 11.00000 0.13858 0.13344 = 0.16981 -0.00469 -0.02186 0.03308 AFIX 43 H15 2 0.509226 0.401658 0.119362 11.00000 -1.20000 AFIX 0 C16 1 0.643196 0.429247 0.118863 11.00000 0.11560 0.10462 = 0.15137 -0.00216 -0.00130 -0.03476 AFIX 43 H16 2 0.681682 0.400338 0.117149 11.00000 -1.20000 AFIX 0 C17 1 0.700584 0.472416 0.120227 11.00000 0.14742 0.07427 = 0.10288 -0.00239 0.00273 -0.03876 C18 1 0.819465 0.470094 0.119010 11.00000 0.13288 0.06011 = 0.10878 -0.00249 -0.00862 -0.00964 RESI 0 RESI 101 TOL PART 1 C1 1 0.719092 0.366805 0.330994 51.00000 0.34688 0.16602 = 0.10773 -0.01625 0.00727 0.04922 AFIX 33 H1A 2 0.638317 0.361553 0.331783 51.00000 -1.50000 H1B 2 0.747917 0.356844 0.302838 51.00000 -1.50000 H1C 2 0.755441 0.348758 0.354120 51.00000 -1.50000 AFIX 66 C2 1 0.741903 0.415435 0.337194 51.00000 0.23133 0.16236 = 0.14787 -0.00447 0.00032 0.08345 C3 1 0.853173 0.429141 0.336988 51.00000 0.23265 0.21684 = 0.13133 -0.03060 -0.00853 0.07348 AFIX 43 H3 2 0.910384 0.406457 0.333966 51.00000 -1.20000 AFIX 65 C4 1 0.880737 0.476038 0.341206 51.00000 0.23594 0.21418 = 0.31683 -0.04141 -0.07148 0.06690 AFIX 43 H4 2 0.956786 0.485406 0.341065 51.00000 -1.20000 AFIX 65 C5 1 0.797031 0.509228 0.345628 51.00000 0.31435 0.22839 = 0.16191 -0.05209 -0.03034 0.10141 AFIX 43 H5 2 0.815870 0.541280 0.348511 51.00000 -1.20000 AFIX 65 C6 1 0.685760 0.495522 0.345834 51.00000 0.28557 0.19376 = 0.17610 0.02758 -0.02082 0.16155 AFIX 43 H6 2 0.628550 0.518206 0.348857 51.00000 -1.20000 AFIX 65 C7 1 0.658194 0.448626 0.341616 51.00000 0.26753 0.20409 = 0.17637 0.04837 0.04384 0.12723 AFIX 43 H7 2 0.582145 0.439258 0.341757 51.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI 102 TOL PART -1 C1 1 0.620572 0.491914 0.470159 10.50000 0.21999 0.17200 = 0.14074 -0.01139 -0.00183 -0.02168 AFIX 33 H1A 2 0.635420 0.523530 0.459579 10.50000 -1.50000 H1B 2 0.684606 0.480926 0.487312 10.50000 -1.50000 H1C 2 0.608411 0.470979 0.445443 10.50000 -1.50000 AFIX 66 C2 1 0.521996 0.492366 0.496964 10.50000 0.16525 0.11853 = 0.17087 -0.01288 -0.03472 -0.03518 C3 1 0.484169 0.451299 0.515766 10.50000 0.16560 0.10269 = 0.19813 0.00456 -0.02977 -0.00828 AFIX 43 H3 2 0.526949 0.423521 0.513438 10.50000 -1.20000 AFIX 65 C4 1 0.383750 0.450875 0.537976 10.50000 0.17914 0.11409 = 0.23074 -0.00190 -0.00881 -0.02890 AFIX 43 H4 2 0.357898 0.422808 0.550826 10.50000 -1.20000 AFIX 65 C5 1 0.321157 0.491519 0.541383 10.50000 0.17214 0.12219 = 0.22076 0.01091 0.01845 -0.02751 AFIX 43 H5 2 0.252525 0.491229 0.556562 10.50000 -1.20000 AFIX 65 C6 1 0.358983 0.532586 0.522581 10.50000 0.16815 0.11896 = 0.15304 0.00175 -0.02977 -0.03416 AFIX 43 H6 2 0.316202 0.560364 0.524910 10.50000 -1.20000 AFIX 65 C7 1 0.459401 0.533011 0.500371 10.50000 0.19431 0.08103 = 0.21290 -0.01459 0.00776 -0.05671 AFIX 43 H7 2 0.485253 0.561078 0.487521 10.50000 -1.20000 PART 0 RESI 0 REM ##### REM ##### AFIX 0 REM ##### RESI 103 TOL C1 1 0.130301 0.414577 0.426882 11.00000 0.20261 0.10158 = 0.23368 0.01109 0.05715 -0.00877 AFIX 33 H1A 2 0.072952 0.398554 0.409605 11.00000 -1.50000 H1B 2 0.172125 0.391657 0.444115 11.00000 -1.50000 H1C 2 0.094697 0.437076 0.446278 11.00000 -1.50000 AFIX 0 C2 1 0.204058 0.438297 0.398965 11.00000 0.13395 0.06956 = 0.17566 0.01286 -0.00086 0.01054 C3 1 0.292998 0.463951 0.412788 11.00000 0.14378 0.09543 = 0.14475 -0.01618 -0.00762 0.00029 AFIX 43 H3 2 0.306190 0.466916 0.443081 11.00000 -1.20000 AFIX 0 C4 1 0.364792 0.485829 0.384633 11.00000 0.14261 0.12697 = 0.16784 -0.03048 -0.00573 -0.02394 AFIX 43 H4 2 0.425654 0.503248 0.396148 11.00000 -1.20000 AFIX 0 C5 1 0.351200 0.483244 0.341094 11.00000 0.11567 0.08230 = 0.17476 -0.00200 -0.00416 0.00823 AFIX 43 H5 2 0.401447 0.497885 0.321712 11.00000 -1.20000 AFIX 0 C6 1 0.258579 0.457683 0.326236 11.00000 0.09970 0.07499 = 0.15522 0.00382 -0.01656 0.01381 AFIX 43 H6 2 0.245476 0.456039 0.295851 11.00000 -1.20000 AFIX 0 C7 1 0.187441 0.435425 0.352479 11.00000 0.11125 0.07130 = 0.16827 -0.01561 0.00316 0.01269 AFIX 43 H7 2 0.126922 0.417998 0.340701 11.00000 -1.20000 AFIX 0 RESI 0 RESI 104 TOL PART 2 C1 1 0.617446 0.425184 0.339426 -51.00000 0.20335 0.07837 = 0.14685 0.02664 0.02704 0.02087 AFIX 33 H1A 2 0.659092 0.395772 0.338707 -51.00000 -1.50000 H1B 2 0.568714 0.425506 0.364771 -51.00000 -1.50000 H1C 2 0.572072 0.428102 0.312969 -51.00000 -1.50000 AFIX 66 C2 1 0.696304 0.464526 0.342177 -51.00000 0.19154 0.08361 = 0.04595 0.00622 -0.02105 0.02261 C3 1 0.666743 0.511382 0.343811 -51.00000 0.11034 0.08597 = 0.10696 0.02507 -0.01754 0.00596 AFIX 43 H3 2 0.590271 0.520055 0.344655 -51.00000 -1.20000 AFIX 65 C4 1 0.749072 0.545548 0.344210 -51.00000 0.08340 0.09064 = 0.13010 -0.00430 -0.01852 0.01728 AFIX 43 H4 2 0.728868 0.577572 0.345327 -51.00000 -1.20000 AFIX 65 C5 1 0.860963 0.532858 0.342975 -51.00000 0.09138 0.08736 = 0.13850 -0.00982 -0.03074 0.03825 AFIX 43 H5 2 0.917231 0.556209 0.343248 -51.00000 -1.20000 AFIX 65 C6 1 0.890525 0.486002 0.341341 -51.00000 0.17222 0.08049 = 0.03599 0.00205 0.00024 0.04921 AFIX 43 H6 2 0.966997 0.477329 0.340497 -51.00000 -1.20000 AFIX 65 C7 1 0.808197 0.451835 0.340942 -51.00000 0.19728 0.08159 = 0.05014 0.00096 -0.00157 0.03486 AFIX 43 H7 2 0.828401 0.419811 0.339825 -51.00000 -1.20000 PART 0 RESI 0 REM ##### AFIX 0 HKLF 5 REM .\SiSo-CDI-OeOe27-P_a.res in P2(1)/c REM wR2 = 0.4539, GooF = S = 1.052, Restrained GooF = 1.041 for all data REM R1 = 0.1245 for 15304 Fo > 4sig(Fo) and 0.1805 for all 30236 data REM 1591 parameters refined using 1207 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.589, deepest hole -0.515, 1-sigma level 0.076 Q1 1 0.4205 0.4973 0.1223 11.00000 0.05 0.59 Q2 1 0.2989 0.4735 0.3704 11.00000 0.05 0.57 Q3 1 0.4617 0.4502 0.1199 11.00000 0.05 0.50 Q4 1 0.4596 0.2609 0.4496 11.00000 0.05 0.48 Q5 1 0.2938 0.2808 0.2109 11.00000 0.05 0.47 Q6 1 0.3766 0.3065 0.4557 11.00000 0.05 0.46 Q7 1 0.5244 0.4077 0.2242 11.00000 0.05 0.45 Q8 1 0.1245 0.4236 0.3827 11.00000 0.05 0.44 Q9 1 0.5867 0.4875 0.2319 11.00000 0.05 0.43 Q10 1 0.6307 0.3764 0.3281 11.00000 0.05 0.43 Q11 1 0.9652 0.6543 0.1962 11.00000 0.05 0.42 Q12 1 0.6472 0.5699 0.2355 11.00000 0.05 0.41 Q13 1 1.2009 0.6489 0.2341 11.00000 0.05 0.41 Q14 1 0.8424 0.5860 0.2350 11.00000 0.05 0.39 Q15 1 0.6591 0.4523 0.2267 11.00000 0.05 0.38 Q16 1 0.5362 0.2741 0.2356 11.00000 0.05 0.38 Q17 1 0.7321 0.4216 0.2257 11.00000 0.05 0.38 Q18 1 1.1942 0.6389 0.1976 11.00000 0.05 0.38 Q19 1 1.0562 0.6046 0.2313 11.00000 0.05 0.37 Q20 1 1.1884 0.5803 0.0942 11.00000 0.05 0.36 Q21 1 0.4524 0.3298 0.2137 11.00000 0.05 0.36 Q22 1 0.7980 0.3864 0.2198 11.00000 0.05 0.35 Q23 1 1.1785 0.6386 0.2737 11.00000 0.05 0.34 Q24 1 1.1364 0.2483 0.4974 11.00000 0.05 0.34 Q25 1 0.1274 0.4312 0.3410 11.00000 0.05 0.33 Q26 1 0.3168 0.2912 0.1749 11.00000 0.05 0.33 Q27 1 0.8643 0.3587 0.2198 11.00000 0.05 0.33 Q28 1 0.9903 0.5244 0.2330 11.00000 0.05 0.32 Q29 1 1.2291 0.5392 0.2707 11.00000 0.05 0.32 Q30 1 0.8112 0.4215 0.1203 11.00000 0.05 0.32 Q31 1 0.5000 0.4790 0.1236 11.00000 0.05 0.32 Q32 1 0.6821 0.4901 0.2308 11.00000 0.05 0.32 Q33 1 0.7652 0.3508 0.2167 11.00000 0.05 0.31 Q34 1 0.8884 0.5164 0.2312 11.00000 0.05 0.31 Q35 1 0.8287 0.3983 0.3382 11.00000 0.05 0.31 Q36 1 0.5014 0.5419 0.2042 11.00000 0.05 0.31 Q37 1 0.9029 0.5766 0.2675 11.00000 0.05 0.31 Q38 1 0.4151 0.3338 0.2508 11.00000 0.05 0.31 Q39 1 1.3009 0.6940 0.2347 11.00000 0.05 0.31 Q40 1 1.0906 0.6003 0.1983 11.00000 0.05 0.30 Q41 1 0.5532 0.6296 0.2116 11.00000 0.05 0.30 Q42 1 0.6646 0.3401 0.2165 11.00000 0.05 0.30 Q43 1 0.5146 0.6205 0.3723 11.00000 0.05 0.30 Q44 1 0.9674 0.6529 0.2692 11.00000 0.05 0.29 Q45 1 0.5648 0.2769 0.4447 11.00000 0.05 0.29 Q46 1 0.8933 0.5783 0.2024 11.00000 0.05 0.29 Q47 1 0.9130 0.5516 0.2348 11.00000 0.05 0.29 Q48 1 1.3155 0.6919 0.1577 11.00000 0.05 0.29 Q49 1 0.9262 0.5334 0.1997 11.00000 0.05 0.29 Q50 1 0.7778 0.5065 0.2289 11.00000 0.05 0.29 Q51 1 0.9454 0.2864 0.1706 11.00000 0.05 0.29 Q52 1 0.9257 0.4433 0.2273 11.00000 0.05 0.29 Q53 1 0.2093 0.2360 0.2134 11.00000 0.05 0.29 Q54 1 0.6484 0.4789 0.2675 11.00000 0.05 0.29 Q55 1 1.0133 0.2316 0.5018 11.00000 0.05 0.29 Q56 1 1.1322 0.2831 0.4533 11.00000 0.05 0.29 Q57 1 0.7242 0.3374 0.2497 11.00000 0.05 0.28 Q58 1 0.1937 0.2235 0.2404 11.00000 0.05 0.28 Q59 1 1.2259 0.5414 0.1992 11.00000 0.05 0.28 Q60 1 0.7583 0.4564 0.3404 11.00000 0.05 0.28 Q61 1 1.2259 0.6458 0.1615 11.00000 0.05 0.28 Q62 1 0.2231 0.2299 0.2798 11.00000 0.05 0.28 Q63 1 0.7905 0.5942 0.2037 11.00000 0.05 0.28 Q64 1 0.4296 0.3352 0.4434 11.00000 0.05 0.28 Q65 1 1.0733 0.6109 0.0827 11.00000 0.05 0.27 Q66 1 1.0199 0.2110 0.6166 11.00000 0.05 0.27 Q67 1 1.1004 0.6015 0.2688 11.00000 0.05 0.27 Q68 1 1.0813 0.2701 0.4226 11.00000 0.05 0.27 Q69 1 0.9287 0.5321 0.2676 11.00000 0.05 0.27 Q70 1 0.3299 0.3870 0.2234 11.00000 0.05 0.27 Q71 1 0.4194 0.3979 0.2232 11.00000 0.05 0.27 Q72 1 1.2013 0.5914 0.4404 11.00000 0.05 0.27 Q73 1 1.1827 0.6321 0.1560 11.00000 0.05 0.27 Q74 1 1.0106 0.3887 0.2658 11.00000 0.05 0.26 Q75 1 0.7135 0.5417 0.2356 11.00000 0.05 0.26 Q76 1 1.2903 0.6937 0.3137 11.00000 0.05 0.26 Q77 1 0.7269 0.5124 0.2694 11.00000 0.05 0.26 Q78 1 0.2857 0.3918 0.2613 11.00000 0.05 0.26 Q79 1 0.1893 0.2221 0.1718 11.00000 0.05 0.26 Q80 1 1.2492 0.4442 0.2312 11.00000 0.05 0.26 Q81 1 1.3159 0.7051 0.2034 11.00000 0.05 0.26 Q82 1 0.4619 0.4312 0.2261 11.00000 0.05 0.26 Q83 1 0.2505 0.8092 0.4099 11.00000 0.05 0.26 Q84 1 0.5829 0.5201 0.1252 11.00000 0.05 0.25 Q85 1 0.8001 0.3699 0.1859 11.00000 0.05 0.25 Q86 1 0.3737 0.3774 0.2660 11.00000 0.05 0.25 Q87 1 0.2940 0.2797 0.2867 11.00000 0.05 0.25 Q88 1 1.0645 0.4697 0.2668 11.00000 0.05 0.25 Q89 1 0.7124 0.5578 0.2732 11.00000 0.05 0.25 Q90 1 0.7409 0.5727 0.2380 11.00000 0.05 0.25 Q91 1 0.9475 0.5908 0.2322 11.00000 0.05 0.25 Q92 1 0.8264 0.4267 0.2260 11.00000 0.05 0.24 Q93 1 0.9155 0.6661 0.2278 11.00000 0.05 0.24 Q94 1 0.1914 0.4436 0.4325 11.00000 0.05 0.24 Q95 1 0.5113 0.5372 0.2737 11.00000 0.05 0.24 Q96 1 1.1193 0.5796 0.3346 11.00000 0.05 0.24 Q97 1 0.2790 0.3898 0.1885 11.00000 0.05 0.24 Q98 1 0.6394 0.4782 0.2006 11.00000 0.05 0.24 Q99 1 0.8510 0.4982 0.2656 11.00000 0.05 0.24 Q100 1 0.3180 0.2979 0.2481 11.00000 0.05 0.24 Q101 1 0.4710 0.4173 0.1961 11.00000 0.05 0.24 Q102 1 0.9441 0.2823 0.2939 11.00000 0.05 0.24 Q103 1 1.0572 0.4721 0.1916 11.00000 0.05 0.24 Q104 1 0.4763 0.4154 0.2606 11.00000 0.05 0.24 Q105 1 0.5963 0.3681 0.2169 11.00000 0.05 0.24 Q106 1 0.9274 0.2030 0.3143 11.00000 0.05 0.24 Q107 1 1.0203 0.2782 0.1633 11.00000 0.05 0.23 Q108 1 0.7864 0.4130 0.2616 11.00000 0.05 0.23 Q109 1 0.7899 0.2730 0.3766 11.00000 0.05 0.23 Q110 1 0.4836 0.4715 0.2296 11.00000 0.05 0.23 Q111 1 0.9641 0.3696 0.2184 11.00000 0.05 0.23 Q112 1 0.5330 0.2788 0.1651 11.00000 0.05 0.23 Q113 1 0.8536 0.4737 0.2289 11.00000 0.05 0.23 Q114 1 0.4495 0.4591 0.2666 11.00000 0.05 0.23 Q115 1 0.3811 0.3319 0.4238 11.00000 0.05 0.23 Q116 1 0.4318 0.4302 -0.0227 11.00000 0.05 0.23 Q117 1 1.1507 0.2978 0.4446 11.00000 0.05 0.22 Q118 1 0.5881 0.3989 0.2591 11.00000 0.05 0.22 Q119 1 0.5749 0.5746 0.2053 11.00000 0.05 0.22 Q120 1 0.6256 0.3490 0.4058 11.00000 0.05 0.22 Q121 1 0.8552 0.6375 0.3746 11.00000 0.05 0.22 Q122 1 1.0375 0.5138 0.1964 11.00000 0.05 0.22 Q123 1 1.0452 0.5136 0.2671 11.00000 0.05 0.22 Q124 1 0.5474 0.6235 0.2850 11.00000 0.05 0.22 Q125 1 0.5294 0.2863 0.2044 11.00000 0.05 0.22 Q126 1 1.0938 0.6242 0.1299 11.00000 0.05 0.22 Q127 1 0.5503 0.5506 0.2378 11.00000 0.05 0.22 Q128 1 0.8729 0.4494 0.2635 11.00000 0.05 0.22 Q129 1 0.2006 0.2451 0.1297 11.00000 0.05 0.22 Q130 1 0.6109 0.3508 0.2537 11.00000 0.05 0.22 Q131 1 0.8393 0.5001 0.2022 11.00000 0.05 0.21 Q132 1 0.3379 0.6698 0.4096 11.00000 0.05 0.21 Q133 1 1.1993 0.6488 0.3069 11.00000 0.05 0.21 Q134 1 0.9823 0.4284 0.3448 11.00000 0.05 0.21 Q135 1 0.9758 0.4221 0.3578 11.00000 0.05 0.21 Q136 1 0.4436 0.4595 0.1928 11.00000 0.05 0.21 Q137 1 0.4705 0.6330 0.3217 11.00000 0.05 0.21 Q138 1 0.9758 0.4384 0.1930 11.00000 0.05 0.21 Q139 1 0.8095 0.2774 0.4129 11.00000 0.05 0.21 Q140 1 0.2793 0.5003 0.4551 11.00000 0.05 0.21 Q141 1 0.4975 0.5904 0.1380 11.00000 0.05 0.21 Q142 1 0.9821 0.4347 0.2671 11.00000 0.05 0.21 Q143 1 1.2620 0.6725 0.2022 11.00000 0.05 0.21 Q144 1 1.3222 0.7027 0.2709 11.00000 0.05 0.21 Q145 1 0.1275 0.8479 0.3880 11.00000 0.05 0.21 Q146 1 1.0827 0.6584 0.4181 11.00000 0.05 0.21 Q147 1 0.4741 0.5809 0.1368 11.00000 0.05 0.20 Q148 1 1.1297 0.6103 0.2317 11.00000 0.05 0.20 Q149 1 0.6930 0.3236 0.3660 11.00000 0.05 0.20 Q150 1 1.0585 0.6396 0.3878 11.00000 0.05 0.20 Q151 1 0.9426 0.3207 0.2157 11.00000 0.05 0.20 Q152 1 0.3695 0.1802 0.3091 11.00000 0.05 0.20 Q153 1 0.5568 0.3360 0.2138 11.00000 0.05 0.20 Q154 1 1.3082 0.6127 0.2336 11.00000 0.05 0.20 Q155 1 0.5902 0.5760 0.2739 11.00000 0.05 0.20 Q156 1 1.2455 0.6106 0.4775 11.00000 0.05 0.20 Q157 1 0.4396 0.2800 0.3719 11.00000 0.05 0.20 Q158 1 1.2415 0.5782 0.2196 11.00000 0.05 0.20 Q159 1 0.3371 0.2984 0.3141 11.00000 0.05 0.20 Q160 1 1.0497 0.4871 0.2260 11.00000 0.05 0.20 Q161 1 0.7961 0.5177 0.1201 11.00000 0.05 0.20 Q162 1 0.4207 0.4128 0.0164 11.00000 0.05 0.20 Q163 1 0.2051 0.4101 0.2222 11.00000 0.05 0.20 Q164 1 0.3823 0.3126 0.3758 11.00000 0.05 0.20 Q165 1 0.6700 0.4310 0.2623 11.00000 0.05 0.20 Q166 1 1.0581 0.1901 0.5627 11.00000 0.05 0.20 Q167 1 0.8397 0.5516 0.3447 11.00000 0.05 0.20 Q168 1 0.3138 0.7799 0.3520 11.00000 0.05 0.20 Q169 1 0.3500 0.3174 0.2122 11.00000 0.05 0.20 Q170 1 0.3429 0.4814 0.4566 11.00000 0.05 0.20 Q171 1 0.7783 0.4128 0.1910 11.00000 0.05 0.20 Q172 1 0.7605 0.4915 0.1217 11.00000 0.05 0.20 Q173 1 0.7243 0.5152 0.2045 11.00000 0.05 0.20 Q174 1 1.2080 0.5985 0.1340 11.00000 0.05 0.20 Q175 1 1.1864 0.5961 0.3757 11.00000 0.05 0.20 Q176 1 0.5400 0.3008 0.1035 11.00000 0.05 0.19 Q177 1 0.4758 0.4341 -0.0355 11.00000 0.05 0.19 Q178 1 1.0400 0.6537 0.3397 11.00000 0.05 0.19 Q179 1 0.6962 0.5587 0.2018 11.00000 0.05 0.19 Q180 1 0.5803 0.5988 0.2454 11.00000 0.05 0.19 Q181 1 0.7691 0.6514 0.3754 11.00000 0.05 0.19 Q182 1 1.0097 0.2993 0.2171 11.00000 0.05 0.19 Q183 1 0.7532 0.3344 0.3573 11.00000 0.05 0.19 Q184 1 0.4057 0.3310 0.3213 11.00000 0.05 0.19 Q185 1 0.8039 0.5517 0.3690 11.00000 0.05 0.19 Q186 1 0.5280 0.6035 0.3326 11.00000 0.05 0.19 Q187 1 0.3340 0.4726 0.4703 11.00000 0.05 0.19 Q188 1 1.1150 0.6603 0.3794 11.00000 0.05 0.19 Q189 1 0.3322 0.4983 0.2712 11.00000 0.05 0.19 Q190 1 0.6169 0.4106 0.2251 11.00000 0.05 0.19 Q191 1 0.2260 0.5295 0.5546 11.00000 0.05 0.19 Q192 1 1.0500 0.3594 0.3252 11.00000 0.05 0.19 Q193 1 0.7927 0.5971 0.2712 11.00000 0.05 0.19 Q194 1 0.6044 0.3539 0.1846 11.00000 0.05 0.19 Q195 1 0.5395 0.3637 -0.0828 11.00000 0.05 0.19 Q196 1 1.1830 0.3021 0.3818 11.00000 0.05 0.19 Q197 1 0.5334 0.4914 0.2696 11.00000 0.05 0.19 Q198 1 1.0634 0.5695 -0.0327 11.00000 0.05 0.19 Q199 1 1.0902 0.3227 0.3231 11.00000 0.05 0.19 Q200 1 0.3479 0.8384 0.4006 11.00000 0.05 0.19 ; _shelx_res_checksum 95645 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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_1 O 1.23060(17) 0.53953(8) 0.23468(12) 0.0753(9) Uani 1 1 d . . . . . O2_1 O 0.97226(17) 0.65581(7) 0.23120(10) 0.0643(7) Uani 1 1 d . . . . . O3_1 O 0.27956(17) 0.38898(7) 0.22515(11) 0.0677(8) Uani 1 1 d . . . . . O4_1 O 0.53543(17) 0.27582(7) 0.19948(11) 0.0682(8) Uani 1 1 d . . . . . N1_1 N 1.10084(19) 0.59742(8) 0.23202(12) 0.0624(8) Uani 1 1 d . . . . . N2_1 N 0.40865(19) 0.33223(8) 0.21503(12) 0.0581(8) Uani 1 1 d . . . . . C1_1 C 1.0662(2) 0.46907(10) 0.22846(16) 0.0667(11) Uani 1 1 d . . . . . H1_1 H 1.142072 0.459467 0.227768 0.080 Uiso 1 1 calc R U . . . C2_1 C 1.0410(2) 0.51578(10) 0.23141(14) 0.0597(9) Uani 1 1 d . . . . . C3_1 C 0.9286(2) 0.53087(9) 0.23266(13) 0.0561(9) Uani 1 1 d . . . . . C4_1 C 0.8414(2) 0.49791(9) 0.23158(13) 0.0549(8) Uani 1 1 d . . . . . C5_1 C 0.9007(2) 0.57873(9) 0.23435(14) 0.0568(9) Uani 1 1 d . . . . . C6_1 C 0.7917(2) 0.59337(9) 0.23715(14) 0.0596(9) Uani 1 1 d . . . . . H6_1 H 0.775909 0.625804 0.238623 0.072 Uiso 1 1 calc R U . . . C7_1 C 0.7023(2) 0.56083(9) 0.23789(14) 0.0596(9) Uani 1 1 d . . . . . C8_1 C 0.7285(2) 0.51282(9) 0.23395(13) 0.0556(8) Uani 1 1 d . . . . . C9_1 C 0.5874(2) 0.57488(9) 0.24116(15) 0.0630(10) Uani 1 1 d . . . . . C10_1 C 0.5056(2) 0.54158(10) 0.23939(15) 0.0627(10) Uani 1 1 d . . . . . H10_1 H 0.429922 0.551082 0.241503 0.075 Uiso 1 1 calc R U . . . C11_1 C 0.5297(2) 0.49344(10) 0.23454(14) 0.0594(9) Uani 1 1 d . . . . . C12_1 C 0.6423(2) 0.47886(9) 0.23215(14) 0.0570(9) Uani 1 1 d . . . . . C13_1 C 0.4440(2) 0.45939(10) 0.23146(15) 0.0623(10) Uani 1 1 d . . . . . H13_1 H 0.368119 0.468792 0.233131 0.075 Uiso 1 1 calc R U . . . C14_1 C 0.4692(2) 0.41312(9) 0.22611(14) 0.0579(9) Uani 1 1 d . . . . . C15_1 C 0.5816(2) 0.39797(9) 0.22337(13) 0.0554(9) Uani 1 1 d . . . . . C16_1 C 0.6684(2) 0.43102(9) 0.22697(13) 0.0558(9) Uani 1 1 d . . . . . C17_1 C 0.6087(2) 0.35065(9) 0.21577(14) 0.0573(9) Uani 1 1 d . . . . . C18_1 C 0.7178(2) 0.33634(10) 0.21390(15) 0.0635(10) Uani 1 1 d . . . . . H18_1 H 0.733553 0.304343 0.208729 0.076 Uiso 1 1 calc R U . . . C19_1 C 0.8076(2) 0.36792(10) 0.21946(15) 0.0630(10) Uani 1 1 d . . . . . C20_1 C 0.7819(2) 0.41580(9) 0.22483(14) 0.0583(9) Uani 1 1 d . . . . . C21_1 C 0.9230(2) 0.35343(10) 0.21945(17) 0.0690(12) Uani 1 1 d . . . . . C22_1 C 1.0044(2) 0.38675(10) 0.22277(17) 0.0700(12) Uani 1 1 d . . . . . H22_1 H 1.080205 0.377099 0.222617 0.084 Uiso 1 1 calc R U . . . C23_1 C 0.9805(2) 0.43516(10) 0.22645(15) 0.0617(10) Uani 1 1 d . . . . . C24_1 C 0.8681(2) 0.44954(10) 0.22774(14) 0.0583(9) Uani 1 1 d . . . . . C25_1 C 1.1323(2) 0.55035(10) 0.23279(16) 0.0648(10) Uani 1 1 d . . . . . C26_1 C 0.9900(2) 0.61444(10) 0.23237(14) 0.0593(9) Uani 1 1 d . . . . . C27_1 C 0.3776(2) 0.37856(9) 0.22228(14) 0.0590(9) Uani 1 1 d . . . . . C28_1 C 0.5190(2) 0.31623(10) 0.20923(14) 0.0588(9) Uani 1 1 d . . . . . C29_1 C 1.1866(2) 0.63330(10) 0.23461(16) 0.0660(11) Uani 1 1 d . . . . . C30_1 C 1.2360(3) 0.64928(11) 0.19687(17) 0.0712(11) Uani 1 1 d D U . . . C31_1 C 1.3080(3) 0.68787(12) 0.20007(18) 0.0752(12) Uani 1 1 d . . . . . H31_1 H 1.342136 0.699643 0.174637 0.090 Uiso 1 1 calc R U . . . C32_1 C 1.3299(3) 0.70883(11) 0.23910(18) 0.0758(13) Uani 1 1 d . . . . . H32_1 H 1.378435 0.735018 0.240548 0.091 Uiso 1 1 calc R U . . . C33_1 C 1.2816(3) 0.69192(10) 0.27630(17) 0.0700(12) Uani 1 1 d . . . . . H33_1 H 1.297869 0.706368 0.303349 0.084 Uiso 1 1 calc R U . . . C34_1 C 1.2083(2) 0.65349(10) 0.27478(16) 0.0668(11) Uani 1 1 d . . . . . C35_1 C 1.2166(7) 0.6288(3) 0.1537(2) 0.0776(17) Uani 0.799(9) 1 d D U P A 1 C36_1 C 1.2549(7) 0.5849(2) 0.1419(3) 0.085(2) Uani 0.799(9) 1 d D . P A 1 H36_1 H 1.286008 0.565044 0.163556 0.102 Uiso 0.799(9) 1 calc R U P A 1 C37_1 C 1.2490(6) 0.5692(2) 0.0995(3) 0.089(2) Uani 0.799(9) 1 d D . P A 1 H37_1 H 1.281831 0.540067 0.092491 0.107 Uiso 0.799(9) 1 calc R U P A 1 C38_1 C 1.1969(6) 0.5947(3) 0.0671(3) 0.0882(19) Uani 0.799(9) 1 d D U P A 1 C39_1 C 1.1564(5) 0.6394(2) 0.0791(3) 0.0878(19) Uani 0.799(9) 1 d D . P A 1 H39_1 H 1.120449 0.658413 0.057938 0.105 Uiso 0.799(9) 1 calc R U P A 1 C40_1 C 1.1687(5) 0.6556(2) 0.1211(3) 0.085(2) Uani 0.799(9) 1 d D . P A 1 H40_1 H 1.143326 0.686103 0.127826 0.102 Uiso 0.799(9) 1 calc R U P A 1 C41_1 C 1.1801(7) 0.5783(3) 0.0198(3) 0.094(2) Uani 0.799(9) 1 d D U P A 1 C42_1 C 1.0565(6) 0.5748(4) 0.0096(3) 0.107(3) Uani 0.799(9) 1 d D . P A 1 H42A_1 H 1.020798 0.604974 0.015179 0.161 Uiso 0.799(9) 1 calc R U P A 1 H42B_1 H 1.045905 0.566356 -0.020914 0.161 Uiso 0.799(9) 1 calc R U P A 1 H42C_1 H 1.022817 0.550890 0.028047 0.161 Uiso 0.799(9) 1 calc R U P A 1 C43_1 C 1.2337(6) 0.6142(3) -0.0111(3) 0.103(2) Uani 0.799(9) 1 d D . P A 1 H43A_1 H 1.313770 0.616631 -0.004675 0.155 Uiso 0.799(9) 1 calc R U P A 1 H43B_1 H 1.222915 0.604057 -0.041189 0.155 Uiso 0.799(9) 1 calc R U P A 1 H43C_1 H 1.198488 0.644749 -0.007039 0.155 Uiso 0.799(9) 1 calc R U P A 1 C44_1 C 1.2376(8) 0.5319(3) 0.0114(3) 0.115(3) Uani 0.799(9) 1 d D . P A 1 H44A_1 H 1.317363 0.534762 0.018171 0.173 Uiso 0.799(9) 1 calc R U P A 1 H44B_1 H 1.204636 0.507788 0.029866 0.173 Uiso 0.799(9) 1 calc R U P A 1 H44C_1 H 1.227724 0.523254 -0.019095 0.173 Uiso 0.799(9) 1 calc R U P A 1 C45_1 C 1.1555(3) 0.63688(11) 0.31500(16) 0.0695(11) Uani 1 1 d . . . . . C46_1 C 1.0903(3) 0.66708(13) 0.33998(17) 0.0728(11) Uani 1 1 d . . . . . H46_1 H 1.076464 0.697830 0.329765 0.087 Uiso 1 1 calc R U . . . C47_1 C 1.0467(4) 0.65362(17) 0.3781(2) 0.0904(15) Uani 1 1 d . . . . . H47_1 H 1.004947 0.675546 0.394460 0.108 Uiso 1 1 calc R U . . . C48_1 C 1.0610(5) 0.60790(17) 0.3947(2) 0.0983(16) Uani 1 1 d . . . . . C49_1 C 1.1251(5) 0.57797(15) 0.3699(2) 0.0980(17) Uani 1 1 d . . . . . H49_1 H 1.137704 0.547090 0.379961 0.118 Uiso 1 1 calc R U . . . C50_1 C 1.1718(4) 0.59155(13) 0.33062(19) 0.0826(13) Uani 1 1 d . . . . . H50_1 H 1.214775 0.569962 0.314425 0.099 Uiso 1 1 calc R U . . . C51_1 C 1.0099(8) 0.5950(2) 0.4389(3) 0.122(2) Uani 1 1 d . . . . . C52_1 C 0.8898(7) 0.6065(3) 0.4409(3) 0.138(3) Uani 1 1 d . . . . . H52A_1 H 0.879905 0.640324 0.438223 0.206 Uiso 1 1 calc R U . . . H52B_1 H 0.859955 0.596024 0.468767 0.206 Uiso 1 1 calc R U . . . H52C_1 H 0.849948 0.590777 0.417222 0.206 Uiso 1 1 calc R U . . . C53_1 C 1.0305(11) 0.5427(3) 0.4480(3) 0.162(4) Uani 1 1 d . . . . . H53A_1 H 0.996362 0.523972 0.424887 0.243 Uiso 1 1 calc R U . . . H53B_1 H 0.997221 0.534311 0.475878 0.243 Uiso 1 1 calc R U . . . H53C_1 H 1.110977 0.536672 0.449176 0.243 Uiso 1 1 calc R U . . . C54_1 C 1.0784(10) 0.6232(3) 0.4745(3) 0.157(4) Uani 1 1 d . . . . . H54A_1 H 1.156447 0.612969 0.474473 0.235 Uiso 1 1 calc R U . . . H54B_1 H 1.046301 0.617512 0.503128 0.235 Uiso 1 1 calc R U . . . H54C_1 H 1.074889 0.656673 0.467952 0.235 Uiso 1 1 calc R U . . . C55_1 C 0.3230(2) 0.29664(9) 0.21285(14) 0.0581(9) Uani 1 1 d . . . . . C56_1 C 0.2772(2) 0.28456(10) 0.17270(14) 0.0608(9) Uani 1 1 d D U . . . C57_1 C 0.2051(3) 0.24629(11) 0.17114(16) 0.0679(11) Uani 1 1 d . . . . . H57_1 H 0.173289 0.237226 0.144109 0.082 Uiso 1 1 calc R U . . . C58_1 C 0.1791(2) 0.22132(10) 0.20797(15) 0.0651(10) Uani 1 1 d . . . . . H58_1 H 0.129872 0.195390 0.206187 0.078 Uiso 1 1 calc R U . . . C59_1 C 0.2251(2) 0.23428(10) 0.24748(15) 0.0618(10) Uani 1 1 d . . . . . H59_1 H 0.206584 0.217177 0.272804 0.074 Uiso 1 1 calc R U . . . C60_1 C 0.2983(2) 0.27215(10) 0.25076(14) 0.0591(9) Uani 1 1 d . . . . . C61_1 C 0.3056(6) 0.3093(3) 0.1318(3) 0.0655(19) Uani 0.682(6) 1 d D U P B 1 C62_1 C 0.3631(5) 0.2865(2) 0.0983(3) 0.0766(19) Uani 0.682(6) 1 d D . P B 1 H62_1 H 0.388558 0.255431 0.102706 0.092 Uiso 0.682(6) 1 calc R U P B 1 C63_1 C 0.3826(5) 0.3075(2) 0.0602(3) 0.083(2) Uani 0.682(6) 1 d D . P B 1 H63_1 H 0.423174 0.291117 0.038715 0.100 Uiso 0.682(6) 1 calc R U P B 1 C64_1 C 0.3451(6) 0.3533(3) 0.0509(3) 0.0727(19) Uani 0.682(6) 1 d D U P B 1 C65_1 C 0.2877(6) 0.37489(19) 0.0839(3) 0.0736(18) Uani 0.682(6) 1 d D . P B 1 H65_1 H 0.259508 0.405428 0.078984 0.088 Uiso 0.682(6) 1 calc R U P B 1 C66_1 C 0.2693(5) 0.35478(18) 0.1232(2) 0.0695(17) Uani 0.682(6) 1 d D . P B 1 H66_1 H 0.231424 0.371814 0.145044 0.083 Uiso 0.682(6) 1 calc R U P B 1 C67_1 C 0.3600(6) 0.3774(3) 0.0071(3) 0.079(2) Uani 0.682(6) 1 d D U P B 1 C68_1 C 0.4212(6) 0.3464(3) -0.0245(3) 0.087(2) Uani 0.682(6) 1 d D . P B 1 H68A_1 H 0.429422 0.362783 -0.052194 0.130 Uiso 0.682(6) 1 calc R U P B 1 H68B_1 H 0.495230 0.338827 -0.012680 0.130 Uiso 0.682(6) 1 calc R U P B 1 H68C_1 H 0.378781 0.317592 -0.029103 0.130 Uiso 0.682(6) 1 calc R U P B 1 C69_1 C 0.2446(6) 0.3897(4) -0.0115(3) 0.092(3) Uani 0.682(6) 1 d D . P B 1 H69A_1 H 0.205106 0.409791 0.009035 0.138 Uiso 0.682(6) 1 calc R U P B 1 H69B_1 H 0.253238 0.406260 -0.039084 0.138 Uiso 0.682(6) 1 calc R U P B 1 H69C_1 H 0.201583 0.361086 -0.016307 0.138 Uiso 0.682(6) 1 calc R U P B 1 C70_1 C 0.4240(6) 0.4237(3) 0.0135(4) 0.089(2) Uani 0.682(6) 1 d D . P B 1 H70A_1 H 0.383716 0.443541 0.033969 0.133 Uiso 0.682(6) 1 calc R U P B 1 H70B_1 H 0.498961 0.417205 0.024946 0.133 Uiso 0.682(6) 1 calc R U P B 1 H70C_1 H 0.430011 0.439885 -0.014419 0.133 Uiso 0.682(6) 1 calc R U P B 1 C71_1 C 0.3507(3) 0.28346(10) 0.29337(14) 0.0612(9) Uani 1 1 d . . . . . C72_1 C 0.4149(3) 0.25006(12) 0.31505(17) 0.0703(11) Uani 1 1 d . . . . . H72_1 H 0.427820 0.220768 0.301588 0.084 Uiso 1 1 calc R U . . . C73_1 C 0.4593(4) 0.25846(14) 0.35499(18) 0.0801(13) Uani 1 1 d . . . . . H73_1 H 0.501998 0.234659 0.368711 0.096 Uiso 1 1 calc R U . . . C74_1 C 0.4444(4) 0.30084(15) 0.37663(19) 0.0835(13) Uani 1 1 d . . . . . C75_1 C 0.3802(5) 0.33413(14) 0.3549(2) 0.0927(15) Uani 1 1 d . . . . . H75_1 H 0.367080 0.363340 0.368522 0.111 Uiso 1 1 calc R U . . . C76_1 C 0.3351(4) 0.32597(12) 0.31423(17) 0.0767(12) Uani 1 1 d . . . . . H76_1 H 0.292707 0.349746 0.300294 0.092 Uiso 1 1 calc R U . . . C77_1 C 0.4906(7) 0.3086(2) 0.4214(2) 0.118(2) Uani 1 1 d . . . . . C78_1 C 0.5905(13) 0.2825(5) 0.4314(5) 0.248(9) Uani 1 1 d . . . . . H78A_1 H 0.578747 0.249566 0.424206 0.371 Uiso 1 1 calc R U . . . H78B_1 H 0.652814 0.294775 0.414507 0.371 Uiso 1 1 calc R U . . . H78C_1 H 0.607913 0.285420 0.462436 0.371 Uiso 1 1 calc R U . . . C79_1 C 0.5073(14) 0.3586(3) 0.4322(4) 0.225(8) Uani 1 1 d . . . . . H79A_1 H 0.439056 0.376071 0.425284 0.338 Uiso 1 1 calc R U . . . H79B_1 H 0.524432 0.361744 0.463201 0.338 Uiso 1 1 calc R U . . . H79C_1 H 0.569333 0.371099 0.415272 0.338 Uiso 1 1 calc R U . . . C80_1 C 0.3985(17) 0.2969(11) 0.4541(4) 0.42(2) Uani 1 1 d . . . . . H80A_1 H 0.331116 0.314778 0.447049 0.623 Uiso 1 1 calc R U . . . H80B_1 H 0.381717 0.263449 0.452739 0.623 Uiso 1 1 calc R U . . . H80C_1 H 0.424150 0.304925 0.483463 0.623 Uiso 1 1 calc R U . . . C81_1 C 0.5573(3) 0.62551(10) 0.24653(17) 0.0757(13) Uani 1 1 d D . . . . H81A_1 H 0.476549 0.629217 0.240384 0.091 Uiso 1 1 calc R U . . . H81B_1 H 0.598171 0.643879 0.224612 0.091 Uiso 1 1 calc R U . . . C82_1 C 0.5823(3) 0.64578(12) 0.29075(19) 0.0857(15) Uani 1 1 d D . . . . H82A_1 H 0.566075 0.679635 0.289969 0.103 Uiso 1 1 calc R U . . . H82B_1 H 0.662998 0.642053 0.296939 0.103 Uiso 1 1 calc R U . . . C83_1 C 0.5176(4) 0.62417(15) 0.3275(2) 0.0975(15) Uani 1 1 d D U . . . H83A_1 H 0.514438 0.589879 0.323861 0.117 Uiso 0.655(9) 1 calc R U P C 1 H83B_1 H 0.440241 0.636329 0.327447 0.117 Uiso 0.655(9) 1 calc R U P C 1 H83C_1 H 0.442087 0.615340 0.317080 0.117 Uiso 0.345(9) 1 calc R U P C 2 H83D_1 H 0.556016 0.595533 0.337571 0.117 Uiso 0.345(9) 1 calc R U P C 2 C84_1 C 0.5794(8) 0.6371(3) 0.3729(3) 0.110(3) Uani 0.655(9) 1 d D U P C 1 H84A_1 H 0.656081 0.624232 0.372223 0.132 Uiso 0.655(9) 1 calc R U P C 1 H84B_1 H 0.585996 0.671479 0.374777 0.132 Uiso 0.655(9) 1 calc R U P C 1 C85_1 C 0.5226(8) 0.6195(3) 0.4140(4) 0.118(3) Uani 0.655(9) 1 d D U P C 1 H85A_1 H 0.517139 0.585108 0.412552 0.142 Uiso 0.655(9) 1 calc R U P C 1 H85B_1 H 0.570253 0.627491 0.439328 0.142 Uiso 0.655(9) 1 calc R U P C 1 C86_1 C 0.4070(9) 0.6394(3) 0.4211(4) 0.108(3) Uani 0.655(9) 1 d D U P C 1 H86A_1 H 0.357686 0.629481 0.396911 0.130 Uiso 0.655(9) 1 calc R U P C 1 H86B_1 H 0.376536 0.626109 0.448202 0.130 Uiso 0.655(9) 1 calc R U P C 1 C87_1 C 0.4050(6) 0.6913(3) 0.4242(4) 0.094(3) Uani 0.655(9) 1 d D U P C 1 H87A_1 H 0.421962 0.704318 0.395258 0.113 Uiso 0.655(9) 1 calc R U P C 1 H87B_1 H 0.465442 0.701277 0.444244 0.113 Uiso 0.655(9) 1 calc R U P C 1 C88_1 C 0.2967(7) 0.7124(3) 0.4395(4) 0.108(3) Uani 0.655(9) 1 d D U P C 1 H88A_1 H 0.236603 0.703547 0.418860 0.130 Uiso 0.655(9) 1 calc R U P C 1 H88B_1 H 0.278171 0.698666 0.467988 0.130 Uiso 0.655(9) 1 calc R U P C 1 C89_1 C 0.2972(7) 0.7646(3) 0.4439(4) 0.101(3) Uani 0.655(9) 1 d D U P C 1 H89A_1 H 0.364185 0.774481 0.460538 0.121 Uiso 0.655(9) 1 calc R U P C 1 H89B_1 H 0.230393 0.774706 0.460092 0.121 Uiso 0.655(9) 1 calc R U P C 1 C90_1 C 0.2973(16) 0.7877(7) 0.3991(7) 0.143(7) Uani 0.655(9) 1 d D U P C 1 H90A_1 H 0.297670 0.821680 0.402503 0.215 Uiso 0.655(9) 1 calc R U P C 1 H90B_1 H 0.364008 0.777960 0.383311 0.215 Uiso 0.655(9) 1 calc R U P C 1 H90C_1 H 0.230442 0.778185 0.382866 0.215 Uiso 0.655(9) 1 calc R U P C 1 C91_1 C 0.9533(3) 0.30256(10) 0.21768(17) 0.0756(13) Uani 1 1 d D . . . . H91A_1 H 1.032794 0.299645 0.209657 0.091 Uiso 1 1 calc R U . . . H91B_1 H 0.908116 0.287277 0.194705 0.091 Uiso 1 1 calc R U . . . C92_1 C 0.9348(3) 0.27725(11) 0.26023(18) 0.0804(14) Uani 1 1 d D . . . . H92A_1 H 0.854474 0.278853 0.267344 0.096 Uiso 1 1 calc R U . . . H92B_1 H 0.954236 0.243954 0.256330 0.096 Uiso 1 1 calc R U . . . C93_1 C 1.0016(3) 0.29638(12) 0.29821(18) 0.0825(14) Uani 1 1 d D . . . . H93A_1 H 0.979738 0.329191 0.303463 0.099 Uiso 1 1 calc R U . . . H93B_1 H 1.081972 0.295884 0.291101 0.099 Uiso 1 1 calc R U . . . C94_1 C 0.9823(4) 0.26792(15) 0.3391(2) 0.0996(18) Uani 1 1 d D . . . . H94A_1 H 1.003838 0.235187 0.333245 0.120 Uiso 1 1 calc R U . . . H94B_1 H 0.901409 0.268162 0.345394 0.120 Uiso 1 1 calc R U . . . C95_1 C 1.0455(5) 0.2846(2) 0.3795(2) 0.116(2) Uani 1 1 d D . . . . H95A_1 H 1.027791 0.317807 0.384855 0.139 Uiso 1 1 calc R U . . . H95B_1 H 1.126775 0.282060 0.374504 0.139 Uiso 1 1 calc R U . . . C96_1 C 1.0145(7) 0.2557(2) 0.4195(3) 0.122(2) Uani 1 1 d D . . . . H96A_1 H 0.933081 0.258699 0.423940 0.147 Uiso 1 1 calc R U . . . H96B_1 H 1.029752 0.222465 0.413009 0.147 Uiso 1 1 calc R U . . . C97_1 C 1.0720(8) 0.2675(5) 0.4613(3) 0.176(4) Uani 1 1 d D . . . . H97A_1 H 1.056759 0.300590 0.468253 0.211 Uiso 1 1 calc R U . . . H97B_1 H 1.153502 0.264198 0.457345 0.211 Uiso 1 1 calc R U . . . C98_1 C 1.0371(10) 0.2374(3) 0.5000(3) 0.172(4) Uani 1 1 d D U . . . H98A_1 H 0.956458 0.244057 0.503044 0.207 Uiso 0.560(14) 1 calc R U P D 1 H98B_1 H 1.041150 0.205089 0.488731 0.207 Uiso 0.560(14) 1 calc R U P D 1 H98C_1 H 1.056062 0.204093 0.495738 0.207 Uiso 0.440(14) 1 calc R U P D 2 H98D_1 H 0.956503 0.240447 0.506228 0.207 Uiso 0.440(14) 1 calc R U P D 2 C99_1 C 1.0766(10) 0.2334(5) 0.5440(4) 0.110(4) Uani 0.560(14) 1 d D . P D 1 H99A_1 H 1.084968 0.265641 0.554946 0.133 Uiso 0.560(14) 1 calc R U P D 1 H99B_1 H 1.152851 0.220216 0.542350 0.133 Uiso 0.560(14) 1 calc R U P D 1 C100_1 C 1.0194(9) 0.2073(4) 0.5778(4) 0.120(5) Uani 0.560(14) 1 d D . P D 1 H10A_1 H 1.062101 0.209590 0.605003 0.181 Uiso 0.560(14) 1 calc R U P D 1 H10B_1 H 0.944679 0.220324 0.581961 0.181 Uiso 0.560(14) 1 calc R U P D 1 H10C_1 H 1.013202 0.174471 0.569246 0.181 Uiso 0.560(14) 1 calc R U P D 1 C35A_1 C 1.215(2) 0.6303(10) 0.1517(5) 0.077(4) Uani 0.201(9) 1 d DG U P A 2 C36A_1 C 1.127(3) 0.6515(13) 0.1295(9) 0.18(3) Uani 0.201(9) 1 d DG U P A 2 H36A_1 H 1.084696 0.675267 0.143125 0.215 Uiso 0.201(9) 1 calc R U P A 2 C37A_1 C 1.102(3) 0.6381(13) 0.0872(8) 0.23(3) Uani 0.201(9) 1 d DG U P A 2 H37A_1 H 1.041667 0.652562 0.072042 0.282 Uiso 0.201(9) 1 calc R U P A 2 C38A_1 C 1.1637(19) 0.6033(9) 0.0673(5) 0.087(4) Uani 0.201(9) 1 d DG U P A 2 C39A_1 C 1.251(2) 0.5821(12) 0.0895(8) 0.18(3) Uani 0.201(9) 1 d DG U P A 2 H39A_1 H 1.293872 0.558382 0.075878 0.219 Uiso 0.201(9) 1 calc R U P A 2 C40A_1 C 1.277(2) 0.5956(13) 0.1318(8) 0.121(15) Uani 0.201(9) 1 d DG U P A 2 H40A_1 H 1.336903 0.581086 0.146961 0.145 Uiso 0.201(9) 1 calc R U P A 2 C41A_1 C 1.1356(18) 0.5866(8) 0.0200(7) 0.091(4) Uani 0.201(9) 1 d D U P A 2 C42A_1 C 1.078(3) 0.6239(12) -0.0060(11) 0.138(11) Uani 0.201(9) 1 d D U P A 2 H42D_1 H 1.125316 0.651763 -0.007044 0.207 Uiso 0.201(9) 1 calc R U P A 2 H42E_1 H 1.064163 0.612546 -0.035538 0.207 Uiso 0.201(9) 1 calc R U P A 2 H42F_1 H 1.006736 0.631787 0.007559 0.207 Uiso 0.201(9) 1 calc R U P A 2 C43A_1 C 1.247(2) 0.5734(11) -0.0019(10) 0.107(9) Uani 0.201(9) 1 d D U P A 2 H43D_1 H 1.284232 0.549103 0.015063 0.160 Uiso 0.201(9) 1 calc R U P A 2 H43E_1 H 1.231274 0.561812 -0.031270 0.160 Uiso 0.201(9) 1 calc R U P A 2 H43F_1 H 1.294692 0.601028 -0.003531 0.160 Uiso 0.201(9) 1 calc R U P A 2 C44A_1 C 1.058(2) 0.5447(11) 0.0203(15) 0.145(14) Uani 0.201(9) 1 d D U P A 2 H44D_1 H 1.092502 0.519405 0.037069 0.217 Uiso 0.201(9) 1 calc R U P A 2 H44E_1 H 0.986999 0.553481 0.033591 0.217 Uiso 0.201(9) 1 calc R U P A 2 H44F_1 H 1.044427 0.534240 -0.009505 0.217 Uiso 0.201(9) 1 calc R U P A 2 C61A_1 C 0.2940(14) 0.3125(6) 0.1327(5) 0.064(3) Uani 0.318(6) 1 d D U P B 2 C62A_1 C 0.3975(8) 0.3148(4) 0.1126(4) 0.066(3) Uani 0.318(6) 1 d D U P B 2 H62A_1 H 0.459744 0.299436 0.125485 0.079 Uiso 0.318(6) 1 calc R U P B 2 C63A_1 C 0.4112(9) 0.3385(4) 0.0750(5) 0.070(3) Uani 0.318(6) 1 d D U P B 2 H63A_1 H 0.483071 0.339369 0.062251 0.083 Uiso 0.318(6) 1 calc R U P B 2 C64A_1 C 0.3210(14) 0.3622(6) 0.0540(5) 0.077(3) Uani 0.318(6) 1 d D U P B 2 C65A_1 C 0.2201(10) 0.3605(5) 0.0755(5) 0.077(3) Uani 0.318(6) 1 d D U P B 2 H65A_1 H 0.158253 0.376803 0.063450 0.092 Uiso 0.318(6) 1 calc R U P B 2 C66A_1 C 0.2054(9) 0.3368(4) 0.1129(5) 0.073(3) Uani 0.318(6) 1 d D U P B 2 H66A_1 H 0.133953 0.336476 0.125962 0.088 Uiso 0.318(6) 1 calc R U P B 2 C67A_1 C 0.3281(15) 0.3872(8) 0.0100(6) 0.093(4) Uani 0.318(6) 1 d D U P B 2 C68A_1 C 0.275(4) 0.4356(9) 0.0142(11) 0.26(2) Uani 0.318(6) 1 d D U P B 2 H68D_1 H 0.197171 0.432261 0.023324 0.387 Uiso 0.318(6) 1 calc R U P B 2 H68E_1 H 0.316311 0.453924 0.035780 0.387 Uiso 0.318(6) 1 calc R U P B 2 H68F_1 H 0.277101 0.451532 -0.013909 0.387 Uiso 0.318(6) 1 calc R U P B 2 C69A_1 C 0.4481(14) 0.3914(15) -0.0041(10) 0.201(18) Uani 0.318(6) 1 d D U P B 2 H69D_1 H 0.480879 0.360181 -0.006550 0.301 Uiso 0.318(6) 1 calc R U P B 2 H69E_1 H 0.451063 0.407142 -0.032219 0.301 Uiso 0.318(6) 1 calc R U P B 2 H69F_1 H 0.490273 0.409533 0.017470 0.301 Uiso 0.318(6) 1 calc R U P B 2 C70A_1 C 0.258(2) 0.3622(15) -0.0251(9) 0.187(16) Uani 0.318(6) 1 d D U P B 2 H70D_1 H 0.180117 0.359788 -0.015400 0.280 Uiso 0.318(6) 1 calc R U P B 2 H70E_1 H 0.260198 0.380027 -0.052140 0.280 Uiso 0.318(6) 1 calc R U P B 2 H70F_1 H 0.287694 0.330844 -0.029929 0.280 Uiso 0.318(6) 1 calc R U P B 2 C84A_1 C 0.5083(11) 0.6566(4) 0.3630(4) 0.086(3) Uani 0.345(9) 1 d D U P C 2 H84C_1 H 0.488730 0.687778 0.351359 0.103 Uiso 0.345(9) 1 calc R U P C 2 H84D_1 H 0.581680 0.659245 0.377832 0.103 Uiso 0.345(9) 1 calc R U P C 2 C85A_1 C 0.4212(18) 0.6421(6) 0.3958(6) 0.110(6) Uani 0.345(9) 1 d D U P C 2 H85C_1 H 0.346094 0.647758 0.383207 0.133 Uiso 0.345(9) 1 calc R U P C 2 H85D_1 H 0.428393 0.608236 0.401259 0.133 Uiso 0.345(9) 1 calc R U P C 2 C86A_1 C 0.431(3) 0.6678(7) 0.4386(6) 0.153(9) Uani 0.345(9) 1 d D U P C 2 H86C_1 H 0.376286 0.654284 0.459057 0.184 Uiso 0.345(9) 1 calc R U P C 2 H86D_1 H 0.506257 0.662757 0.450824 0.184 Uiso 0.345(9) 1 calc R U P C 2 C87A_1 C 0.410(2) 0.7196(6) 0.4349(9) 0.147(8) Uani 0.345(9) 1 d D U P C 2 H87C_1 H 0.415419 0.733769 0.464116 0.176 Uiso 0.345(9) 1 calc R U P C 2 H87D_1 H 0.468403 0.733693 0.416710 0.176 Uiso 0.345(9) 1 calc R U P C 2 C88A_1 C 0.297(2) 0.7312(8) 0.4156(14) 0.187(15) Uani 0.345(9) 1 d D U P C 2 H88C_1 H 0.238594 0.719340 0.435146 0.225 Uiso 0.345(9) 1 calc R U P C 2 H88D_1 H 0.289024 0.714651 0.387578 0.225 Uiso 0.345(9) 1 calc R U P C 2 C89A_1 C 0.277(2) 0.7826(10) 0.4080(18) 0.161(16) Uani 0.345(9) 1 d D U P C 2 H89C_1 H 0.320738 0.793180 0.382698 0.193 Uiso 0.345(9) 1 calc R U P C 2 H89D_1 H 0.302190 0.800590 0.433678 0.193 Uiso 0.345(9) 1 calc R U P C 2 C90A_1 C 0.152(2) 0.7911(8) 0.3996(10) 0.148(8) Uani 0.345(9) 1 d D U P C 2 H90D_1 H 0.139448 0.824502 0.394687 0.222 Uiso 0.345(9) 1 calc R U P C 2 H90E_1 H 0.128106 0.773507 0.373985 0.222 Uiso 0.345(9) 1 calc R U P C 2 H90F_1 H 0.109602 0.780900 0.424845 0.222 Uiso 0.345(9) 1 calc R U P C 2 C199_1 C 1.1125(15) 0.2610(6) 0.5364(6) 0.139(6) Uani 0.440(14) 1 d D U P D 2 H99C_1 H 1.073118 0.290490 0.543032 0.167 Uiso 0.440(14) 1 calc R U P D 2 H99D_1 H 1.101957 0.240891 0.562080 0.167 Uiso 0.440(14) 1 calc R U P D 2 C200_1 C 1.2322(15) 0.2739(8) 0.5385(8) 0.161(7) Uani 0.440(14) 1 d D U P D 2 H10D_1 H 1.248924 0.288111 0.566744 0.241 Uiso 0.440(14) 1 calc R U P D 2 H10E_1 H 1.278023 0.245943 0.534771 0.241 Uiso 0.440(14) 1 calc R U P D 2 H10F_1 H 1.248728 0.296326 0.515422 0.241 Uiso 0.440(14) 1 calc R U P D 2 C1_2 C 0.8805(10) 0.4260(2) 0.1173(2) 0.135(3) Uani 1 1 d . . . . . H1_2 H 0.841730 0.397095 0.117541 0.163 Uiso 1 1 calc R U . . . C2_2 C 1.0022(10) 0.4272(5) 0.1151(3) 0.160(4) Uani 1 1 d . . . . . H2_2 H 1.042793 0.398943 0.111963 0.192 Uiso 1 1 calc R U . . . C3_2 C 1.0532(9) 0.4650(4) 0.1173(3) 0.147(3) Uani 1 1 d . . . . . H3_2 H 1.132461 0.464740 0.117876 0.176 Uiso 1 1 calc R U . . . C4_2 C 0.9988(6) 0.5066(3) 0.1189(2) 0.115(2) Uani 1 1 d . . . . . H4_2 H 1.041958 0.534394 0.119353 0.138 Uiso 1 1 calc R U . . . C5_2 C 0.8817(5) 0.51057(18) 0.12007(19) 0.0876(13) Uani 1 1 d . . . . . C6_2 C 0.8265(4) 0.55628(15) 0.12429(18) 0.0786(12) Uani 1 1 d . . . . . C7_2 C 0.8905(5) 0.59744(19) 0.1268(2) 0.0953(15) Uani 1 1 d . . . . . H7_2 H 0.969462 0.595458 0.125147 0.114 Uiso 1 1 calc R U . . . C8_2 C 0.8420(6) 0.63964(18) 0.1313(2) 0.1058(18) Uani 1 1 d . . . . . H8_2 H 0.886826 0.666952 0.132291 0.127 Uiso 1 1 calc R U . . . C9_2 C 0.7273(7) 0.64328(19) 0.1347(2) 0.109(2) Uani 1 1 d . . . . . H9_2 H 0.693644 0.672911 0.138965 0.131 Uiso 1 1 calc R U . . . C10_2 C 0.6617(5) 0.6036(2) 0.1318(2) 0.1042(17) Uani 1 1 d . . . . . H10_2 H 0.582850 0.606298 0.133440 0.125 Uiso 1 1 calc R U . . . C11_2 C 0.7104(4) 0.55909(19) 0.12639(18) 0.0861(13) Uani 1 1 d . . . . . C12_2 C 0.6436(5) 0.5160(3) 0.1230(2) 0.1018(18) Uani 1 1 d . . . . . C13_2 C 0.5289(6) 0.5164(4) 0.1237(3) 0.133(3) Uani 1 1 d . . . . . H13_2 H 0.487840 0.544671 0.125128 0.160 Uiso 1 1 calc R U . . . C14_2 C 0.4715(6) 0.4696(5) 0.1220(2) 0.171(5) Uani 1 1 d . . . . . H14_2 H 0.392600 0.466171 0.122376 0.206 Uiso 1 1 calc R U . . . C15_2 C 0.5452(10) 0.4312(4) 0.1200(3) 0.147(3) Uani 1 1 d . . . . . H15_2 H 0.509226 0.401658 0.119362 0.177 Uiso 1 1 calc R U . . . C16_2 C 0.6432(8) 0.4292(3) 0.1189(3) 0.124(2) Uani 1 1 d . . . . . H16_2 H 0.681682 0.400338 0.117149 0.149 Uiso 1 1 calc R U . . . C17_2 C 0.7006(7) 0.4724(2) 0.1202(2) 0.108(2) Uani 1 1 d . . . . . C18_2 C 0.8195(6) 0.47009(19) 0.1190(2) 0.1006(17) Uani 1 1 d . . . . . C1_101 C 0.7191(18) 0.3668(5) 0.3310(5) 0.207(7) Uani 0.725(11) 1 d D U P E 1 H1A_101 H 0.638317 0.361553 0.331783 0.310 Uiso 0.725(11) 1 calc R U P E 1 H1B_101 H 0.747917 0.356844 0.302838 0.310 Uiso 0.725(11) 1 calc R U P E 1 H1C_101 H 0.755441 0.348758 0.354120 0.310 Uiso 0.725(11) 1 calc R U P E 1 C2_101 C 0.7419(12) 0.4154(4) 0.3372(4) 0.181(5) Uani 0.725(11) 1 d DG U P E 1 C3_101 C 0.8532(10) 0.4291(5) 0.3370(4) 0.194(6) Uani 0.725(11) 1 d DG U P E 1 H3_101 H 0.910384 0.406457 0.333966 0.232 Uiso 0.725(11) 1 calc R U P E 1 C4_101 C 0.8807(11) 0.4760(6) 0.3412(6) 0.256(11) Uani 0.725(11) 1 d DG U P E 1 H4_101 H 0.956786 0.485406 0.341065 0.307 Uiso 0.725(11) 1 calc R U P E 1 C5_101 C 0.7970(15) 0.5092(4) 0.3456(5) 0.235(8) Uani 0.725(11) 1 d DG U P E 1 H5_101 H 0.815870 0.541280 0.348511 0.282 Uiso 0.725(11) 1 calc R U P E 1 C6_101 C 0.6858(13) 0.4955(4) 0.3458(5) 0.219(9) Uani 0.725(11) 1 d DG U P E 1 H6_101 H 0.628550 0.518206 0.348857 0.262 Uiso 0.725(11) 1 calc R U P E 1 C7_101 C 0.6582(9) 0.4486(5) 0.3416(5) 0.216(8) Uani 0.725(11) 1 d DG U P E 1 H7_101 H 0.582145 0.439258 0.341757 0.259 Uiso 0.725(11) 1 calc R U P E 1 C1_102 C 0.621(2) 0.4919(10) 0.4702(10) 0.178(8) Uani 0.5 1 d D U P F -1 H1A_102 H 0.635420 0.523530 0.459579 0.266 Uiso 0.5 1 calc R U P F -1 H1B_102 H 0.684606 0.480926 0.487312 0.266 Uiso 0.5 1 calc R U P F -1 H1C_102 H 0.608411 0.470979 0.445443 0.266 Uiso 0.5 1 calc R U P F -1 C2_102 C 0.5220(14) 0.4924(4) 0.4970(7) 0.152(5) Uani 0.5 1 d DG U P F -1 C3_102 C 0.4842(13) 0.4513(3) 0.5158(6) 0.156(6) Uani 0.5 1 d DG U P F -1 H3_102 H 0.526949 0.423521 0.513438 0.187 Uiso 0.5 1 calc R U P F -1 C4_102 C 0.3838(14) 0.4509(4) 0.5380(5) 0.175(7) Uani 0.5 1 d DG U P F -1 H4_102 H 0.357898 0.422808 0.550826 0.210 Uiso 0.5 1 calc R U P F -1 C5_102 C 0.3212(13) 0.4915(5) 0.5414(7) 0.172(8) Uani 0.5 1 d DG U P F -1 H5_102 H 0.252525 0.491229 0.556562 0.206 Uiso 0.5 1 calc R U P F -1 C6_102 C 0.3590(14) 0.5326(4) 0.5226(6) 0.147(6) Uani 0.5 1 d DG U P F -1 H6_102 H 0.316202 0.560364 0.524910 0.176 Uiso 0.5 1 calc R U P F -1 C7_102 C 0.4594(15) 0.5330(3) 0.5004(7) 0.163(8) Uani 0.5 1 d DG U P F -1 H7_102 H 0.485253 0.561078 0.487521 0.195 Uiso 0.5 1 calc R U P F -1 C1_103 C 0.1303(10) 0.4146(3) 0.4269(4) 0.179(4) Uani 1 1 d D U . . . H1A_103 H 0.072952 0.398554 0.409605 0.268 Uiso 1 1 calc R U . . . H1B_103 H 0.172125 0.391657 0.444115 0.268 Uiso 1 1 calc R U . . . H1C_103 H 0.094697 0.437076 0.446278 0.268 Uiso 1 1 calc R U . . . C2_103 C 0.2041(6) 0.4383(2) 0.3990(3) 0.1264(19) Uani 1 1 d D U . . . C3_103 C 0.2930(7) 0.4640(3) 0.4128(3) 0.128(2) Uani 1 1 d D U . . . H3_103 H 0.306190 0.466916 0.443081 0.154 Uiso 1 1 calc R U . . . C4_103 C 0.3648(8) 0.4858(3) 0.3846(3) 0.146(3) Uani 1 1 d D U . . . H4_103 H 0.425654 0.503248 0.396148 0.175 Uiso 1 1 calc R U . . . C5_103 C 0.3512(6) 0.4832(2) 0.3411(3) 0.124(2) Uani 1 1 d D U . . . H5_103 H 0.401447 0.497885 0.321712 0.149 Uiso 1 1 calc R U . . . C6_103 C 0.2586(5) 0.4577(2) 0.3262(3) 0.1101(17) Uani 1 1 d D U . . . H6_103 H 0.245476 0.456039 0.295851 0.132 Uiso 1 1 calc R U . . . C7_103 C 0.1874(6) 0.4354(2) 0.3525(3) 0.1169(18) Uani 1 1 d D U . . . H7_103 H 0.126922 0.417998 0.340701 0.140 Uiso 1 1 calc R U . . . C1_104 C 0.617(2) 0.4252(7) 0.3394(17) 0.143(11) Uani 0.275(11) 1 d D U P E 2 H1A_104 H 0.659092 0.395772 0.338707 0.214 Uiso 0.275(11) 1 calc R U P E 2 H1B_104 H 0.568714 0.425506 0.364771 0.214 Uiso 0.275(11) 1 calc R U P E 2 H1C_104 H 0.572072 0.428102 0.312969 0.214 Uiso 0.275(11) 1 calc R U P E 2 C2_104 C 0.6963(13) 0.4645(4) 0.3422(6) 0.107(6) Uani 0.275(11) 1 d DG U P E 2 C3_104 C 0.6667(9) 0.5114(5) 0.3438(7) 0.101(6) Uani 0.275(11) 1 d DG U P E 2 H3_104 H 0.590271 0.520055 0.344655 0.121 Uiso 0.275(11) 1 calc R U P E 2 C4_104 C 0.7491(10) 0.5455(4) 0.3442(6) 0.101(6) Uani 0.275(11) 1 d DG U P E 2 H4_104 H 0.728868 0.577572 0.345327 0.122 Uiso 0.275(11) 1 calc R U P E 2 C5_104 C 0.8610(10) 0.5329(4) 0.3430(6) 0.106(7) Uani 0.275(11) 1 d DG U P E 2 H5_104 H 0.917231 0.556209 0.343248 0.127 Uiso 0.275(11) 1 calc R U P E 2 C6_104 C 0.8905(11) 0.4860(5) 0.3413(5) 0.096(5) Uani 0.275(11) 1 d DG U P E 2 H6_104 H 0.966997 0.477329 0.340497 0.115 Uiso 0.275(11) 1 calc R U P E 2 C7_104 C 0.8082(15) 0.4518(4) 0.3409(5) 0.110(6) Uani 0.275(11) 1 d DG U P E 2 H7_104 H 0.828401 0.419811 0.339825 0.132 Uiso 0.275(11) 1 calc R U P E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1_1 0.0287(9) 0.0322(10) 0.165(3) -0.0077(13) -0.0026(12) -0.0039(8) O2_1 0.0365(10) 0.0265(9) 0.130(2) -0.0003(11) -0.0023(11) -0.0024(7) O3_1 0.0308(9) 0.0282(9) 0.144(2) -0.0020(11) -0.0017(11) -0.0007(7) O4_1 0.0372(10) 0.0250(9) 0.142(2) -0.0042(11) -0.0024(12) 0.0003(8) N1_1 0.0292(10) 0.0284(11) 0.129(3) -0.0048(13) -0.0024(13) -0.0052(9) N2_1 0.0315(11) 0.0262(10) 0.117(2) -0.0010(12) -0.0024(12) -0.0020(8) C1_1 0.0317(13) 0.0300(13) 0.138(4) -0.0054(16) -0.0034(16) 0.0017(11) C2_1 0.0298(12) 0.0315(13) 0.118(3) -0.0048(15) -0.0027(14) -0.0041(10) C3_1 0.0307(12) 0.0273(11) 0.110(3) -0.0031(14) -0.0033(14) -0.0007(10) C4_1 0.0326(12) 0.0248(11) 0.107(3) -0.0008(13) -0.0022(14) 0.0012(10) C5_1 0.0333(12) 0.0254(11) 0.112(3) -0.0010(14) -0.0009(14) -0.0006(10) C6_1 0.0339(12) 0.0232(11) 0.122(3) -0.0028(14) -0.0016(15) 0.0002(10) C7_1 0.0330(12) 0.0226(11) 0.123(3) -0.0003(14) -0.0031(15) 0.0003(10) C8_1 0.0312(12) 0.0256(11) 0.110(3) -0.0021(13) -0.0034(14) -0.0015(10) C9_1 0.0363(13) 0.0231(11) 0.130(3) -0.0036(14) -0.0007(16) 0.0010(10) C10_1 0.0299(12) 0.0269(12) 0.131(3) -0.0022(15) 0.0003(15) 0.0016(10) C11_1 0.0304(12) 0.0264(11) 0.121(3) 0.0001(14) -0.0003(14) 0.0012(10) C12_1 0.0293(12) 0.0247(11) 0.117(3) -0.0008(14) -0.0022(14) 0.0002(9) C13_1 0.0283(12) 0.0299(12) 0.129(3) -0.0005(15) -0.0017(14) -0.0017(10) C14_1 0.0316(12) 0.0262(11) 0.116(3) 0.0016(14) -0.0027(14) -0.0006(10) C15_1 0.0301(12) 0.0261(11) 0.110(3) 0.0014(13) -0.0021(13) -0.0006(9) C16_1 0.0308(12) 0.0248(11) 0.112(3) -0.0011(13) -0.0026(14) 0.0005(10) C17_1 0.0320(12) 0.0237(11) 0.116(3) -0.0013(13) -0.0017(14) -0.0015(9) C18_1 0.0330(13) 0.0238(11) 0.134(3) -0.0017(15) -0.0018(15) 0.0022(10) C19_1 0.0327(13) 0.0242(11) 0.132(3) -0.0006(15) -0.0043(15) 0.0017(10) C20_1 0.0315(12) 0.0253(11) 0.118(3) -0.0004(14) -0.0014(14) 0.0008(10) C21_1 0.0325(13) 0.0259(12) 0.149(4) -0.0027(16) 0.0009(16) 0.0021(10) C22_1 0.0304(12) 0.0281(12) 0.151(4) -0.0020(17) -0.0018(16) 0.0049(10) C23_1 0.0314(12) 0.0278(12) 0.126(3) -0.0020(15) -0.0042(15) 0.0013(10) C24_1 0.0329(13) 0.0262(11) 0.116(3) 0.0002(14) -0.0035(14) 0.0019(10) C25_1 0.0328(13) 0.0281(12) 0.133(3) -0.0065(16) -0.0006(15) -0.0039(10) C26_1 0.0347(13) 0.0283(12) 0.115(3) -0.0026(15) -0.0025(15) -0.0034(10) C27_1 0.0331(12) 0.0246(11) 0.119(3) -0.0009(14) -0.0055(14) -0.0012(10) C28_1 0.0334(12) 0.0272(12) 0.116(3) 0.0017(14) -0.0039(14) -0.0017(10) C29_1 0.0337(13) 0.0277(12) 0.136(4) -0.0029(16) -0.0033(16) -0.0022(10) C30_1 0.0377(14) 0.0344(14) 0.142(4) -0.0050(18) 0.0024(18) -0.0058(12) C31_1 0.0416(15) 0.0339(14) 0.150(4) -0.0044(19) 0.0031(19) -0.0068(12) C32_1 0.0381(15) 0.0321(14) 0.157(4) -0.0069(19) 0.0001(19) -0.0019(12) C33_1 0.0363(14) 0.0274(12) 0.146(4) -0.0086(17) -0.0082(18) 0.0002(11) C34_1 0.0342(13) 0.0284(12) 0.138(4) -0.0029(16) -0.0059(16) 0.0011(11) C35_1 0.050(3) 0.047(3) 0.136(5) -0.004(3) 0.008(3) -0.019(2) C36_1 0.091(5) 0.044(2) 0.120(5) 0.000(3) 0.008(4) -0.010(3) C37_1 0.092(4) 0.049(3) 0.127(6) 0.001(3) 0.001(4) -0.004(3) C38_1 0.062(4) 0.068(4) 0.135(5) -0.015(3) 0.009(3) 0.000(3) C39_1 0.064(3) 0.073(4) 0.126(6) -0.002(4) 0.001(3) -0.004(3) C40_1 0.056(3) 0.052(3) 0.148(6) -0.007(3) 0.010(3) -0.002(2) C41_1 0.065(4) 0.085(4) 0.132(5) -0.007(4) 0.001(4) -0.001(3) C42_1 0.078(4) 0.116(7) 0.128(6) -0.014(5) 0.001(4) -0.015(4) C43_1 0.075(4) 0.095(5) 0.139(6) -0.003(4) 0.007(4) -0.001(3) C44_1 0.125(6) 0.087(5) 0.133(7) -0.022(4) -0.004(5) 0.015(4) C45_1 0.0472(16) 0.0323(14) 0.129(4) 0.0009(17) -0.0132(18) -0.0031(12) C46_1 0.059(2) 0.0401(16) 0.119(4) 0.0019(19) -0.007(2) 0.0016(14) C47_1 0.082(3) 0.055(2) 0.134(5) 0.003(3) 0.001(3) 0.002(2) C48_1 0.121(4) 0.053(2) 0.121(4) 0.007(2) -0.009(3) -0.017(3) C49_1 0.116(4) 0.0400(19) 0.138(5) 0.011(2) -0.019(3) -0.002(2) C50_1 0.076(3) 0.0359(16) 0.136(4) 0.000(2) -0.011(2) 0.0017(16) C51_1 0.160(7) 0.074(3) 0.131(5) 0.013(3) 0.002(4) -0.024(4) C52_1 0.138(7) 0.114(6) 0.161(7) 0.012(5) 0.024(5) -0.043(5) C53_1 0.245(11) 0.084(4) 0.156(8) 0.032(5) 0.014(7) -0.021(6) C54_1 0.239(11) 0.097(5) 0.134(6) 0.008(4) -0.017(6) -0.050(6) C55_1 0.0312(12) 0.0229(11) 0.120(3) 0.0004(14) -0.0020(14) -0.0010(9) C56_1 0.0350(13) 0.0299(12) 0.117(3) 0.0012(15) -0.0008(15) 0.0023(10) C57_1 0.0401(14) 0.0337(14) 0.130(4) -0.0021(17) -0.0063(17) -0.0020(12) C58_1 0.0338(13) 0.0280(12) 0.133(3) -0.0029(16) -0.0049(16) -0.0020(10) C59_1 0.0384(14) 0.0265(12) 0.120(3) 0.0010(15) 0.0004(16) 0.0006(10) C60_1 0.0357(13) 0.0269(12) 0.115(3) -0.0007(14) 0.0005(15) 0.0018(10) C61_1 0.038(3) 0.039(3) 0.120(5) 0.001(3) -0.008(3) -0.001(2) C62_1 0.065(3) 0.041(3) 0.124(6) 0.004(3) 0.003(3) 0.010(2) C63_1 0.057(3) 0.063(4) 0.130(6) 0.005(4) 0.007(3) 0.015(3) C64_1 0.045(3) 0.051(3) 0.122(5) 0.007(3) -0.005(3) 0.004(2) C65_1 0.058(3) 0.042(3) 0.120(6) 0.007(3) -0.002(3) 0.008(2) C66_1 0.048(3) 0.040(2) 0.120(5) 0.002(3) 0.000(3) 0.006(2) C67_1 0.050(4) 0.071(4) 0.115(5) 0.013(4) -0.001(3) 0.014(3) C68_1 0.072(4) 0.076(4) 0.113(6) 0.003(4) 0.004(4) 0.009(3) C69_1 0.059(4) 0.128(8) 0.089(6) 0.016(5) -0.005(4) 0.012(4) C70_1 0.062(4) 0.065(4) 0.140(7) 0.022(4) 0.008(4) 0.008(3) C71_1 0.0447(15) 0.0306(13) 0.108(3) 0.0007(15) -0.0024(16) -0.0049(11) C72_1 0.0526(18) 0.0352(14) 0.123(4) 0.0008(17) -0.0046(19) 0.0032(13) C73_1 0.064(2) 0.0453(18) 0.131(4) 0.012(2) -0.014(2) -0.0027(16) C74_1 0.083(3) 0.048(2) 0.119(4) 0.001(2) -0.016(2) -0.0108(19) C75_1 0.112(4) 0.0386(18) 0.127(4) -0.005(2) -0.019(3) 0.003(2) C76_1 0.082(3) 0.0343(15) 0.114(4) -0.0004(18) -0.013(2) 0.0002(16) C77_1 0.146(6) 0.077(3) 0.129(5) 0.009(3) -0.041(4) -0.010(4) C78_1 0.283(15) 0.202(12) 0.254(14) -0.107(11) -0.189(13) 0.118(11) C79_1 0.342(17) 0.095(5) 0.236(12) -0.062(7) -0.167(12) 0.055(8) C80_1 0.34(2) 0.80(6) 0.111(9) 0.049(17) -0.056(11) -0.32(3) C81_1 0.0356(14) 0.0234(12) 0.168(4) -0.0017(17) -0.0016(18) 0.0027(10) C82_1 0.0452(17) 0.0341(15) 0.178(5) -0.018(2) 0.010(2) -0.0030(13) C83_1 0.078(3) 0.0441(19) 0.171(5) -0.021(3) 0.017(3) -0.0064(19) C84_1 0.087(5) 0.068(5) 0.175(7) -0.028(5) -0.001(4) -0.001(4) C85_1 0.118(6) 0.072(5) 0.164(7) -0.019(5) -0.008(5) 0.012(4) C86_1 0.116(6) 0.073(5) 0.135(10) -0.002(6) 0.004(6) -0.002(4) C87_1 0.070(4) 0.069(4) 0.142(8) 0.001(5) -0.006(4) -0.003(3) C88_1 0.081(5) 0.086(5) 0.158(9) -0.014(5) -0.011(5) 0.003(4) C89_1 0.079(5) 0.077(5) 0.147(8) 0.008(5) 0.004(5) 0.009(4) C90_1 0.141(11) 0.133(12) 0.155(11) 0.029(10) 0.020(10) 0.064(10) C91_1 0.0337(13) 0.0242(12) 0.169(4) -0.0022(17) -0.0009(18) 0.0040(10) C92_1 0.0383(15) 0.0303(14) 0.172(5) 0.0042(19) -0.0012(19) 0.0001(12) C93_1 0.0496(18) 0.0353(15) 0.163(5) -0.003(2) 0.007(2) 0.0035(13) C94_1 0.078(3) 0.0432(19) 0.177(6) 0.004(3) -0.005(3) 0.0045(19) C95_1 0.087(4) 0.087(4) 0.173(7) -0.018(4) 0.003(4) 0.006(3) C96_1 0.135(5) 0.078(4) 0.154(6) -0.008(4) -0.012(5) 0.023(4) C97_1 0.127(7) 0.231(13) 0.170(9) -0.040(9) -0.003(6) 0.056(7) C98_1 0.231(11) 0.100(6) 0.186(10) -0.018(5) -0.037(8) 0.074(6) C99_1 0.099(8) 0.080(7) 0.152(12) -0.012(7) -0.002(7) 0.002(6) C100_1 0.083(6) 0.071(6) 0.206(14) 0.014(7) -0.050(7) -0.004(5) C35A_1 0.045(8) 0.051(8) 0.136(7) -0.003(6) 0.009(6) -0.014(7) C36A_1 0.15(3) 0.25(5) 0.135(19) -0.06(2) -0.02(2) 0.15(4) C37A_1 0.20(4) 0.32(6) 0.18(3) -0.12(4) -0.08(3) 0.18(5) C38A_1 0.062(10) 0.071(9) 0.127(7) -0.009(7) 0.005(7) 0.002(8) C39A_1 0.20(4) 0.17(5) 0.18(2) -0.08(3) -0.08(3) 0.11(4) C40A_1 0.046(12) 0.16(3) 0.157(18) -0.05(2) -0.020(15) 0.044(18) C41A_1 0.060(9) 0.082(9) 0.131(8) -0.012(7) 0.001(7) 0.010(7) C42A_1 0.14(3) 0.13(2) 0.150(18) -0.019(17) -0.027(19) 0.069(18) C43A_1 0.096(14) 0.087(19) 0.137(18) 0.007(15) 0.027(14) 0.033(12) C44A_1 0.067(14) 0.105(16) 0.26(4) -0.05(2) -0.028(17) -0.011(13) C61A_1 0.040(5) 0.035(6) 0.116(6) 0.001(5) -0.004(4) -0.001(5) C62A_1 0.041(4) 0.039(5) 0.118(8) -0.001(5) -0.001(4) -0.001(4) C63A_1 0.044(4) 0.041(5) 0.123(8) 0.002(5) -0.001(5) -0.005(4) C64A_1 0.054(6) 0.055(8) 0.123(7) 0.008(6) -0.006(5) -0.005(5) C65A_1 0.046(5) 0.057(7) 0.126(9) 0.016(6) -0.008(5) 0.004(5) C66A_1 0.041(4) 0.051(6) 0.127(9) 0.015(6) -0.005(5) 0.000(5) C67A_1 0.071(8) 0.085(8) 0.123(7) 0.016(6) -0.002(6) -0.006(7) C68A_1 0.45(6) 0.132(17) 0.19(3) 0.080(15) 0.07(3) 0.14(3) C69A_1 0.066(9) 0.35(5) 0.19(3) 0.15(3) -0.026(9) -0.052(14) C70A_1 0.085(14) 0.35(5) 0.126(12) -0.05(2) -0.001(12) -0.04(2) C84A_1 0.070(7) 0.043(5) 0.145(9) -0.004(5) -0.007(6) -0.006(5) C85A_1 0.119(13) 0.064(8) 0.149(14) -0.007(9) 0.018(10) -0.022(8) C86A_1 0.24(3) 0.072(10) 0.152(13) -0.012(11) 0.029(14) 0.002(13) C87A_1 0.21(2) 0.068(9) 0.16(2) -0.025(10) 0.005(15) -0.001(12) C88A_1 0.23(2) 0.105(14) 0.23(4) 0.07(2) -0.03(2) -0.033(14) C89A_1 0.170(17) 0.096(14) 0.22(5) 0.01(2) 0.03(2) -0.009(14) C90A_1 0.172(17) 0.102(14) 0.17(2) -0.016(14) 0.006(16) -0.022(12) C199_1 0.155(11) 0.073(9) 0.190(16) 0.027(9) -0.002(11) 0.017(9) C200_1 0.152(11) 0.137(16) 0.19(2) 0.049(13) 0.028(11) 0.028(10) C1_2 0.247(11) 0.054(3) 0.105(5) -0.007(3) -0.017(5) 0.001(4) C2_2 0.165(9) 0.162(10) 0.151(7) -0.034(7) -0.037(6) 0.087(8) C3_2 0.152(7) 0.123(7) 0.164(8) -0.042(6) -0.035(6) 0.061(6) C4_2 0.101(4) 0.106(5) 0.138(5) -0.012(4) -0.006(3) 0.028(4) C5_2 0.094(3) 0.062(2) 0.106(4) -0.005(2) -0.005(3) 0.003(2) C6_2 0.074(3) 0.054(2) 0.108(4) 0.004(2) -0.003(2) -0.0076(18) C7_2 0.091(3) 0.068(3) 0.126(5) 0.007(3) -0.009(3) -0.017(2) C8_2 0.133(5) 0.053(2) 0.131(5) 0.002(3) -0.012(4) -0.016(3) C9_2 0.147(6) 0.057(3) 0.125(5) -0.005(3) -0.016(4) 0.024(3) C10_2 0.098(4) 0.091(4) 0.124(5) -0.002(3) -0.005(3) 0.022(3) C11_2 0.077(3) 0.075(3) 0.106(4) 0.001(2) -0.004(2) -0.003(2) C12_2 0.090(3) 0.119(5) 0.097(4) 0.003(3) -0.001(3) -0.039(3) C13_2 0.080(4) 0.181(8) 0.137(6) -0.006(5) -0.002(3) -0.035(4) C14_2 0.079(4) 0.324(16) 0.112(5) 0.012(7) -0.005(3) -0.099(7) C15_2 0.139(8) 0.133(7) 0.170(8) -0.005(6) -0.022(6) 0.033(6) C16_2 0.116(5) 0.105(5) 0.151(6) -0.002(4) -0.001(4) -0.035(4) C17_2 0.147(6) 0.074(3) 0.103(4) -0.002(3) 0.003(4) -0.039(4) C18_2 0.133(5) 0.060(3) 0.109(4) -0.002(2) -0.009(3) -0.010(3) C1_101 0.35(2) 0.166(9) 0.108(9) -0.016(9) 0.007(11) 0.049(11) C2_101 0.231(12) 0.162(9) 0.148(10) -0.004(9) 0.000(11) 0.083(8) C3_101 0.233(11) 0.217(12) 0.131(10) -0.031(12) -0.009(11) 0.073(10) C4_101 0.236(14) 0.214(14) 0.32(3) -0.04(2) -0.07(2) 0.067(10) C5_101 0.314(19) 0.228(14) 0.162(14) -0.052(14) -0.030(17) 0.101(12) C6_101 0.286(15) 0.194(11) 0.176(14) 0.028(13) -0.021(14) 0.162(13) C7_101 0.268(14) 0.204(12) 0.176(19) 0.048(19) 0.044(18) 0.127(11) C1_102 0.22(2) 0.17(2) 0.141(18) -0.011(16) -0.002(15) -0.022(16) C2_102 0.165(15) 0.119(11) 0.171(14) -0.013(13) -0.035(10) -0.035(10) C3_102 0.166(14) 0.103(10) 0.198(19) 0.005(10) -0.030(10) -0.008(10) C4_102 0.179(16) 0.114(9) 0.23(2) -0.002(12) -0.009(12) -0.029(9) C5_102 0.172(17) 0.122(11) 0.22(2) 0.011(13) 0.018(14) -0.028(10) C6_102 0.168(13) 0.119(10) 0.153(17) 0.002(11) -0.030(10) -0.034(10) C7_102 0.194(16) 0.081(8) 0.21(2) -0.015(12) 0.008(13) -0.057(10) C1_103 0.203(9) 0.102(6) 0.234(9) 0.011(6) 0.057(8) -0.009(6) C2_103 0.134(5) 0.070(3) 0.176(5) 0.013(4) -0.001(4) 0.011(3) C3_103 0.144(6) 0.095(5) 0.145(5) -0.016(4) -0.008(4) 0.000(4) C4_103 0.143(6) 0.127(6) 0.168(6) -0.030(5) -0.006(5) -0.024(5) C5_103 0.116(4) 0.082(4) 0.175(5) -0.002(4) -0.004(4) 0.008(3) C6_103 0.100(4) 0.075(3) 0.155(5) 0.004(3) -0.017(3) 0.014(3) C7_103 0.111(4) 0.071(3) 0.168(5) -0.016(3) 0.003(4) 0.013(3) C1_104 0.20(2) 0.078(11) 0.15(3) 0.027(15) 0.03(2) 0.021(13) C2_104 0.192(14) 0.084(8) 0.046(11) 0.006(9) -0.021(12) 0.023(8) C3_104 0.110(10) 0.086(8) 0.107(16) 0.025(11) -0.018(12) 0.006(7) C4_104 0.083(9) 0.091(9) 0.130(17) -0.004(11) -0.019(10) 0.017(6) C5_104 0.091(9) 0.087(8) 0.138(19) -0.010(11) -0.031(11) 0.038(7) C6_104 0.172(13) 0.080(8) 0.036(8) 0.002(7) 0.000(10) 0.049(7) C7_104 0.197(15) 0.082(9) 0.050(10) 0.001(9) -0.002(12) 0.035(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0081 0.0046 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C25_1 N1_1 C26_1 125.7(2) . . ? C25_1 N1_1 C29_1 119.3(2) . . ? C26_1 N1_1 C29_1 114.7(2) . . ? C27_1 N2_1 C28_1 125.4(2) . . ? C27_1 N2_1 C55_1 119.2(2) . . ? C28_1 N2_1 C55_1 115.4(2) . . ? C2_1 C1_1 C23_1 120.8(3) . . ? C2_1 C1_1 H1_1 119.6 . . ? C23_1 C1_1 H1_1 119.6 . . ? C1_1 C2_1 C3_1 120.6(3) . . ? C1_1 C2_1 C25_1 119.5(3) . . ? C3_1 C2_1 C25_1 119.9(3) . . ? C4_1 C3_1 C5_1 118.4(2) . . ? C4_1 C3_1 C2_1 120.0(2) . . ? C5_1 C3_1 C2_1 121.6(2) . . ? C3_1 C4_1 C8_1 120.2(2) . . ? C3_1 C4_1 C24_1 119.1(2) . . ? C8_1 C4_1 C24_1 120.7(2) . . ? C6_1 C5_1 C3_1 121.6(2) . . ? C6_1 C5_1 C26_1 118.5(2) . . ? C3_1 C5_1 C26_1 119.9(2) . . ? C5_1 C6_1 C7_1 121.2(3) . . ? C5_1 C6_1 H6_1 119.4 . . ? C7_1 C6_1 H6_1 119.4 . . ? C8_1 C7_1 C6_1 117.9(2) . . ? C8_1 C7_1 C9_1 119.4(2) . . ? C6_1 C7_1 C9_1 122.6(2) . . ? C7_1 C8_1 C12_1 120.5(2) . . ? C7_1 C8_1 C4_1 120.5(2) . . ? C12_1 C8_1 C4_1 119.0(2) . . ? C10_1 C9_1 C7_1 119.2(3) . . ? C10_1 C9_1 C81_1 120.3(3) . . ? C7_1 C9_1 C81_1 120.5(2) . . ? C9_1 C10_1 C11_1 122.5(3) . . ? C9_1 C10_1 H10_1 118.8 . . ? C11_1 C10_1 H10_1 118.8 . . ? C12_1 C11_1 C10_1 119.2(2) . . ? C12_1 C11_1 C13_1 118.9(3) . . ? C10_1 C11_1 C13_1 121.9(3) . . ? C11_1 C12_1 C16_1 120.3(2) . . ? C11_1 C12_1 C8_1 119.3(2) . . ? C16_1 C12_1 C8_1 120.4(2) . . ? C14_1 C13_1 C11_1 120.9(3) . . ? C14_1 C13_1 H13_1 119.6 . . ? C11_1 C13_1 H13_1 119.6 . . ? C13_1 C14_1 C15_1 120.9(3) . . ? C13_1 C14_1 C27_1 119.5(2) . . ? C15_1 C14_1 C27_1 119.6(2) . . ? C16_1 C15_1 C17_1 119.1(2) . . ? C16_1 C15_1 C14_1 119.3(2) . . ? C17_1 C15_1 C14_1 121.5(2) . . ? C15_1 C16_1 C12_1 119.7(2) . . ? C15_1 C16_1 C20_1 119.5(2) . . ? C12_1 C16_1 C20_1 120.8(2) . . ? C18_1 C17_1 C15_1 120.9(2) . . ? C18_1 C17_1 C28_1 119.3(3) . . ? C15_1 C17_1 C28_1 119.8(2) . . ? C17_1 C18_1 C19_1 121.8(3) . . ? C17_1 C18_1 H18_1 119.1 . . ? C19_1 C18_1 H18_1 119.1 . . ? C18_1 C19_1 C20_1 117.9(3) . . ? C18_1 C19_1 C21_1 122.9(3) . . ? C20_1 C19_1 C21_1 119.2(3) . . ? C19_1 C20_1 C24_1 120.6(3) . . ? C19_1 C20_1 C16_1 120.6(2) . . ? C24_1 C20_1 C16_1 118.8(2) . . ? C22_1 C21_1 C19_1 118.8(3) . . ? C22_1 C21_1 C91_1 120.5(3) . . ? C19_1 C21_1 C91_1 120.7(3) . . ? C21_1 C22_1 C23_1 122.9(3) . . ? C21_1 C22_1 H22_1 118.5 . . ? C23_1 C22_1 H22_1 118.5 . . ? C24_1 C23_1 C1_1 119.4(3) . . ? C24_1 C23_1 C22_1 118.7(3) . . ? C1_1 C23_1 C22_1 121.8(3) . . ? C23_1 C24_1 C20_1 119.7(3) . . ? C23_1 C24_1 C4_1 120.1(2) . . ? C20_1 C24_1 C4_1 120.3(2) . . ? O1_1 C25_1 N1_1 120.4(2) . . ? O1_1 C25_1 C2_1 123.1(3) . . ? N1_1 C25_1 C2_1 116.5(2) . . ? O2_1 C26_1 N1_1 120.3(3) . . ? O2_1 C26_1 C5_1 123.6(3) . . ? N1_1 C26_1 C5_1 116.1(2) . . ? O3_1 C27_1 N2_1 120.2(2) . . ? O3_1 C27_1 C14_1 123.0(3) . . ? N2_1 C27_1 C14_1 116.7(2) . . ? O4_1 C28_1 N2_1 119.7(2) . . ? O4_1 C28_1 C17_1 123.7(3) . . ? N2_1 C28_1 C17_1 116.7(2) . . ? C30_1 C29_1 C34_1 122.2(3) . . ? C30_1 C29_1 N1_1 119.6(4) . . ? C34_1 C29_1 N1_1 118.0(4) . . ? C29_1 C30_1 C31_1 117.8(4) . . ? C29_1 C30_1 C35_1 124.2(4) . . ? C31_1 C30_1 C35_1 118.0(5) . . ? C29_1 C30_1 C35A_1 125.7(12) . . ? C31_1 C30_1 C35A_1 116.4(12) . . ? C32_1 C31_1 C30_1 121.3(4) . . ? C32_1 C31_1 H31_1 119.3 . . ? C30_1 C31_1 H31_1 119.3 . . ? C31_1 C32_1 C33_1 119.9(3) . . ? C31_1 C32_1 H32_1 120.0 . . ? C33_1 C32_1 H32_1 120.0 . . ? C32_1 C33_1 C34_1 120.9(4) . . ? C32_1 C33_1 H33_1 119.5 . . ? C34_1 C33_1 H33_1 119.5 . . ? C29_1 C34_1 C33_1 117.8(4) . . ? C29_1 C34_1 C45_1 122.5(3) . . ? C33_1 C34_1 C45_1 119.7(4) . . ? C40_1 C35_1 C36_1 116.7(6) . . ? C40_1 C35_1 C30_1 119.8(6) . . ? C36_1 C35_1 C30_1 123.2(7) . . ? C37_1 C36_1 C35_1 121.7(7) . . ? C37_1 C36_1 H36_1 119.1 . . ? C35_1 C36_1 H36_1 119.1 . . ? C36_1 C37_1 C38_1 122.1(6) . . ? C36_1 C37_1 H37_1 118.9 . . ? C38_1 C37_1 H37_1 118.9 . . ? C37_1 C38_1 C39_1 116.1(6) . . ? C37_1 C38_1 C41_1 125.2(6) . . ? C39_1 C38_1 C41_1 118.7(7) . . ? C40_1 C39_1 C38_1 120.9(6) . . ? C40_1 C39_1 H39_1 119.6 . . ? C38_1 C39_1 H39_1 119.6 . . ? C39_1 C40_1 C35_1 122.3(6) . . ? C39_1 C40_1 H40_1 118.9 . . ? C35_1 C40_1 H40_1 118.9 . . ? C42_1 C41_1 C44_1 110.5(7) . . ? C42_1 C41_1 C38_1 109.6(6) . . ? C44_1 C41_1 C38_1 111.8(6) . . ? C42_1 C41_1 C43_1 109.1(7) . . ? C44_1 C41_1 C43_1 106.6(7) . . ? C38_1 C41_1 C43_1 109.1(6) . . ? C41_1 C42_1 H42A_1 109.5 . . ? C41_1 C42_1 H42B_1 109.5 . . ? H42A_1 C42_1 H42B_1 109.5 . . ? C41_1 C42_1 H42C_1 109.5 . . ? H42A_1 C42_1 H42C_1 109.5 . . ? H42B_1 C42_1 H42C_1 109.5 . . ? C41_1 C43_1 H43A_1 109.5 . . ? C41_1 C43_1 H43B_1 109.5 . . ? H43A_1 C43_1 H43B_1 109.5 . . ? C41_1 C43_1 H43C_1 109.5 . . ? H43A_1 C43_1 H43C_1 109.5 . . ? H43B_1 C43_1 H43C_1 109.5 . . ? C41_1 C44_1 H44A_1 109.5 . . ? C41_1 C44_1 H44B_1 109.5 . . ? H44A_1 C44_1 H44B_1 109.5 . . ? C41_1 C44_1 H44C_1 109.5 . . ? H44A_1 C44_1 H44C_1 109.5 . . ? H44B_1 C44_1 H44C_1 109.5 . . ? C50_1 C45_1 C46_1 117.4(5) . . ? C50_1 C45_1 C34_1 122.0(4) . . ? C46_1 C45_1 C34_1 120.5(3) . . ? C47_1 C46_1 C45_1 121.7(4) . . ? C47_1 C46_1 H46_1 119.1 . . ? C45_1 C46_1 H46_1 119.1 . . ? C46_1 C47_1 C48_1 122.2(5) . . ? C46_1 C47_1 H47_1 118.9 . . ? C48_1 C47_1 H47_1 118.9 . . ? C49_1 C48_1 C47_1 116.0(6) . . ? C49_1 C48_1 C51_1 124.5(5) . . ? C47_1 C48_1 C51_1 119.5(6) . . ? C48_1 C49_1 C50_1 122.4(4) . . ? C48_1 C49_1 H49_1 118.8 . . ? C50_1 C49_1 H49_1 118.8 . . ? C49_1 C50_1 C45_1 120.2(5) . . ? C49_1 C50_1 H50_1 119.9 . . ? C45_1 C50_1 H50_1 119.9 . . ? C52_1 C51_1 C48_1 112.3(6) . . ? C52_1 C51_1 C53_1 111.2(7) . . ? C48_1 C51_1 C53_1 109.2(7) . . ? C52_1 C51_1 C54_1 110.8(8) . . ? C48_1 C51_1 C54_1 106.4(6) . . ? C53_1 C51_1 C54_1 106.6(7) . . ? C51_1 C52_1 H52A_1 109.5 . . ? C51_1 C52_1 H52B_1 109.5 . . ? H52A_1 C52_1 H52B_1 109.5 . . ? C51_1 C52_1 H52C_1 109.5 . . ? H52A_1 C52_1 H52C_1 109.5 . . ? H52B_1 C52_1 H52C_1 109.5 . . ? C51_1 C53_1 H53A_1 109.5 . . ? C51_1 C53_1 H53B_1 109.5 . . ? H53A_1 C53_1 H53B_1 109.5 . . ? C51_1 C53_1 H53C_1 109.5 . . ? H53A_1 C53_1 H53C_1 109.5 . . ? H53B_1 C53_1 H53C_1 109.5 . . ? C51_1 C54_1 H54A_1 109.5 . . ? C51_1 C54_1 H54B_1 109.5 . . ? H54A_1 C54_1 H54B_1 109.5 . . ? C51_1 C54_1 H54C_1 109.5 . . ? H54A_1 C54_1 H54C_1 109.5 . . ? H54B_1 C54_1 H54C_1 109.5 . . ? C56_1 C55_1 C60_1 122.2(3) . . ? C56_1 C55_1 N2_1 119.3(3) . . ? C60_1 C55_1 N2_1 118.1(3) . . ? C55_1 C56_1 C57_1 117.7(4) . . ? C55_1 C56_1 C61A_1 123.2(8) . . ? C57_1 C56_1 C61A_1 118.9(8) . . ? C55_1 C56_1 C61_1 122.9(5) . . ? C57_1 C56_1 C61_1 119.4(5) . . ? C58_1 C57_1 C56_1 121.5(4) . . ? C58_1 C57_1 H57_1 119.2 . . ? C56_1 C57_1 H57_1 119.2 . . ? C57_1 C58_1 C59_1 119.6(3) . . ? C57_1 C58_1 H58_1 120.2 . . ? C59_1 C58_1 H58_1 120.2 . . ? C58_1 C59_1 C60_1 121.1(4) . . ? C58_1 C59_1 H59_1 119.4 . . ? C60_1 C59_1 H59_1 119.4 . . ? C55_1 C60_1 C59_1 117.8(4) . . ? C55_1 C60_1 C71_1 122.6(3) . . ? C59_1 C60_1 C71_1 119.5(3) . . ? C66_1 C61_1 C62_1 116.6(6) . . ? C66_1 C61_1 C56_1 122.0(7) . . ? C62_1 C61_1 C56_1 121.2(6) . . ? C63_1 C62_1 C61_1 121.5(6) . . ? C63_1 C62_1 H62_1 119.2 . . ? C61_1 C62_1 H62_1 119.2 . . ? C62_1 C63_1 C64_1 122.5(7) . . ? C62_1 C63_1 H63_1 118.8 . . ? C64_1 C63_1 H63_1 118.8 . . ? C65_1 C64_1 C63_1 115.1(6) . . ? C65_1 C64_1 C67_1 120.9(7) . . ? C63_1 C64_1 C67_1 123.9(7) . . ? C66_1 C65_1 C64_1 123.6(6) . . ? C66_1 C65_1 H65_1 118.2 . . ? C64_1 C65_1 H65_1 118.2 . . ? C65_1 C66_1 C61_1 120.6(6) . . ? C65_1 C66_1 H66_1 119.7 . . ? C61_1 C66_1 H66_1 119.7 . . ? C68_1 C67_1 C64_1 111.5(7) . . ? C68_1 C67_1 C69_1 109.7(9) . . ? C64_1 C67_1 C69_1 108.8(6) . . ? C68_1 C67_1 C70_1 110.1(7) . . ? C64_1 C67_1 C70_1 109.6(8) . . ? C69_1 C67_1 C70_1 107.1(7) . . ? C67_1 C68_1 H68A_1 109.5 . . ? C67_1 C68_1 H68B_1 109.5 . . ? H68A_1 C68_1 H68B_1 109.5 . . ? C67_1 C68_1 H68C_1 109.5 . . ? H68A_1 C68_1 H68C_1 109.5 . . ? H68B_1 C68_1 H68C_1 109.5 . . ? C67_1 C69_1 H69A_1 109.5 . . ? C67_1 C69_1 H69B_1 109.5 . . ? H69A_1 C69_1 H69B_1 109.5 . . ? C67_1 C69_1 H69C_1 109.5 . . ? H69A_1 C69_1 H69C_1 109.5 . . ? H69B_1 C69_1 H69C_1 109.5 . . ? C67_1 C70_1 H70A_1 109.5 . . ? C67_1 C70_1 H70B_1 109.5 . . ? H70A_1 C70_1 H70B_1 109.5 . . ? C67_1 C70_1 H70C_1 109.5 . . ? H70A_1 C70_1 H70C_1 109.5 . . ? H70B_1 C70_1 H70C_1 109.5 . . ? C76_1 C71_1 C72_1 117.1(4) . . ? C76_1 C71_1 C60_1 122.8(3) . . ? C72_1 C71_1 C60_1 120.0(3) . . ? C73_1 C72_1 C71_1 121.5(4) . . ? C73_1 C72_1 H72_1 119.2 . . ? C71_1 C72_1 H72_1 119.2 . . ? C72_1 C73_1 C74_1 122.4(4) . . ? C72_1 C73_1 H73_1 118.8 . . ? C74_1 C73_1 H73_1 118.8 . . ? C75_1 C74_1 C73_1 116.0(5) . . ? C75_1 C74_1 C77_1 122.5(5) . . ? C73_1 C74_1 C77_1 121.4(5) . . ? C76_1 C75_1 C74_1 122.0(4) . . ? C76_1 C75_1 H75_1 119.0 . . ? C74_1 C75_1 H75_1 119.0 . . ? C75_1 C76_1 C71_1 121.0(4) . . ? C75_1 C76_1 H76_1 119.5 . . ? C71_1 C76_1 H76_1 119.5 . . ? C78_1 C77_1 C79_1 110.1(9) . . ? C78_1 C77_1 C74_1 114.8(7) . . ? C79_1 C77_1 C74_1 113.5(6) . . ? C78_1 C77_1 C80_1 110.1(14) . . ? C79_1 C77_1 C80_1 99.2(15) . . ? C74_1 C77_1 C80_1 108.1(7) . . ? C77_1 C78_1 H78A_1 109.5 . . ? C77_1 C78_1 H78B_1 109.5 . . ? H78A_1 C78_1 H78B_1 109.5 . . ? C77_1 C78_1 H78C_1 109.5 . . ? H78A_1 C78_1 H78C_1 109.5 . . ? H78B_1 C78_1 H78C_1 109.5 . . ? C77_1 C79_1 H79A_1 109.5 . . ? C77_1 C79_1 H79B_1 109.5 . . ? H79A_1 C79_1 H79B_1 109.5 . . ? C77_1 C79_1 H79C_1 109.5 . . ? H79A_1 C79_1 H79C_1 109.5 . . ? H79B_1 C79_1 H79C_1 109.5 . . ? C77_1 C80_1 H80A_1 109.5 . . ? C77_1 C80_1 H80B_1 109.5 . . ? H80A_1 C80_1 H80B_1 109.5 . . ? C77_1 C80_1 H80C_1 109.5 . . ? H80A_1 C80_1 H80C_1 109.5 . . ? H80B_1 C80_1 H80C_1 109.5 . . ? C9_1 C81_1 C82_1 115.1(4) . . ? C9_1 C81_1 H81A_1 108.5 . . ? C82_1 C81_1 H81A_1 108.5 . . ? C9_1 C81_1 H81B_1 108.5 . . ? C82_1 C81_1 H81B_1 108.5 . . ? H81A_1 C81_1 H81B_1 107.5 . . ? C81_1 C82_1 C83_1 114.9(3) . . ? C81_1 C82_1 H82A_1 108.5 . . ? C83_1 C82_1 H82A_1 108.5 . . ? C81_1 C82_1 H82B_1 108.5 . . ? C83_1 C82_1 H82B_1 108.5 . . ? H82A_1 C82_1 H82B_1 107.5 . . ? C84A_1 C83_1 C82_1 110.4(6) . . ? C82_1 C83_1 C84_1 108.7(5) . . ? C82_1 C83_1 H83A_1 110.0 . . ? C84_1 C83_1 H83A_1 110.0 . . ? C82_1 C83_1 H83B_1 110.0 . . ? C84_1 C83_1 H83B_1 110.0 . . ? H83A_1 C83_1 H83B_1 108.3 . . ? C84A_1 C83_1 H83C_1 109.6 . . ? C82_1 C83_1 H83C_1 109.6 . . ? C84A_1 C83_1 H83D_1 109.6 . . ? C82_1 C83_1 H83D_1 109.6 . . ? H83C_1 C83_1 H83D_1 108.1 . . ? C85_1 C84_1 C83_1 115.9(7) . . ? C85_1 C84_1 H84A_1 108.3 . . ? C83_1 C84_1 H84A_1 108.3 . . ? C85_1 C84_1 H84B_1 108.3 . . ? C83_1 C84_1 H84B_1 108.3 . . ? H84A_1 C84_1 H84B_1 107.4 . . ? C86_1 C85_1 C84_1 114.3(9) . . ? C86_1 C85_1 H85A_1 108.7 . . ? C84_1 C85_1 H85A_1 108.7 . . ? C86_1 C85_1 H85B_1 108.7 . . ? C84_1 C85_1 H85B_1 108.7 . . ? H85A_1 C85_1 H85B_1 107.6 . . ? C87_1 C86_1 C85_1 113.5(8) . . ? C87_1 C86_1 H86A_1 108.9 . . ? C85_1 C86_1 H86A_1 108.9 . . ? C87_1 C86_1 H86B_1 108.9 . . ? C85_1 C86_1 H86B_1 108.9 . . ? H86A_1 C86_1 H86B_1 107.7 . . ? C86_1 C87_1 C88_1 115.7(8) . . ? C86_1 C87_1 H87A_1 108.4 . . ? C88_1 C87_1 H87A_1 108.4 . . ? C86_1 C87_1 H87B_1 108.4 . . ? C88_1 C87_1 H87B_1 108.4 . . ? H87A_1 C87_1 H87B_1 107.4 . . ? C89_1 C88_1 C87_1 115.1(8) . . ? C89_1 C88_1 H88A_1 108.5 . . ? C87_1 C88_1 H88A_1 108.5 . . ? C89_1 C88_1 H88B_1 108.5 . . ? C87_1 C88_1 H88B_1 108.5 . . ? H88A_1 C88_1 H88B_1 107.5 . . ? C88_1 C89_1 C90_1 110.4(12) . . ? C88_1 C89_1 H89A_1 109.6 . . ? C90_1 C89_1 H89A_1 109.6 . . ? C88_1 C89_1 H89B_1 109.6 . . ? C90_1 C89_1 H89B_1 109.6 . . ? H89A_1 C89_1 H89B_1 108.1 . . ? C89_1 C90_1 H90A_1 109.5 . . ? C89_1 C90_1 H90B_1 109.5 . . ? H90A_1 C90_1 H90B_1 109.5 . . ? C89_1 C90_1 H90C_1 109.5 . . ? H90A_1 C90_1 H90C_1 109.5 . . ? H90B_1 C90_1 H90C_1 109.5 . . ? C21_1 C91_1 C92_1 113.3(4) . . ? C21_1 C91_1 H91A_1 108.9 . . ? C92_1 C91_1 H91A_1 108.9 . . ? C21_1 C91_1 H91B_1 108.9 . . ? C92_1 C91_1 H91B_1 108.9 . . ? H91A_1 C91_1 H91B_1 107.7 . . ? C93_1 C92_1 C91_1 114.5(3) . . ? C93_1 C92_1 H92A_1 108.6 . . ? C91_1 C92_1 H92A_1 108.6 . . ? C93_1 C92_1 H92B_1 108.6 . . ? C91_1 C92_1 H92B_1 108.6 . . ? H92A_1 C92_1 H92B_1 107.6 . . ? C92_1 C93_1 C94_1 111.3(3) . . ? C92_1 C93_1 H93A_1 109.4 . . ? C94_1 C93_1 H93A_1 109.4 . . ? C92_1 C93_1 H93B_1 109.4 . . ? C94_1 C93_1 H93B_1 109.4 . . ? H93A_1 C93_1 H93B_1 108.0 . . ? C93_1 C94_1 C95_1 115.5(4) . . ? C93_1 C94_1 H94A_1 108.4 . . ? C95_1 C94_1 H94A_1 108.4 . . ? C93_1 C94_1 H94B_1 108.4 . . ? C95_1 C94_1 H94B_1 108.4 . . ? H94A_1 C94_1 H94B_1 107.5 . . ? C94_1 C95_1 C96_1 111.4(6) . . ? C94_1 C95_1 H95A_1 109.3 . . ? C96_1 C95_1 H95A_1 109.3 . . ? C94_1 C95_1 H95B_1 109.3 . . ? C96_1 C95_1 H95B_1 109.3 . . ? H95A_1 C95_1 H95B_1 108.0 . . ? C97_1 C96_1 C95_1 117.3(8) . . ? C97_1 C96_1 H96A_1 108.0 . . ? C95_1 C96_1 H96A_1 108.0 . . ? C97_1 C96_1 H96B_1 108.0 . . ? C95_1 C96_1 H96B_1 108.0 . . ? H96A_1 C96_1 H96B_1 107.2 . . ? C96_1 C97_1 C98_1 114.6(10) . . ? C96_1 C97_1 H97A_1 108.6 . . ? C98_1 C97_1 H97A_1 108.6 . . ? C96_1 C97_1 H97B_1 108.6 . . ? C98_1 C97_1 H97B_1 108.6 . . ? H97A_1 C97_1 H97B_1 107.6 . . ? C99_1 C98_1 C97_1 133.6(10) . . ? C97_1 C98_1 C199_1 98.7(10) . . ? C99_1 C98_1 H98A_1 103.8 . . ? C97_1 C98_1 H98A_1 103.8 . . ? C99_1 C98_1 H98B_1 103.8 . . ? C97_1 C98_1 H98B_1 103.8 . . ? H98A_1 C98_1 H98B_1 105.4 . . ? C97_1 C98_1 H98C_1 112.0 . . ? C199_1 C98_1 H98C_1 112.0 . . ? C97_1 C98_1 H98D_1 112.0 . . ? C199_1 C98_1 H98D_1 112.0 . . ? H98C_1 C98_1 H98D_1 109.7 . . ? C98_1 C99_1 C100_1 124.3(11) . . ? C98_1 C99_1 H99A_1 106.3 . . ? C100_1 C99_1 H99A_1 106.3 . . ? C98_1 C99_1 H99B_1 106.3 . . ? C100_1 C99_1 H99B_1 106.3 . . ? H99A_1 C99_1 H99B_1 106.4 . . ? C99_1 C100_1 H10A_1 109.5 . . ? C99_1 C100_1 H10B_1 109.5 . . ? H10A_1 C100_1 H10B_1 109.5 . . ? C99_1 C100_1 H10C_1 109.5 . . ? H10A_1 C100_1 H10C_1 109.5 . . ? H10B_1 C100_1 H10C_1 109.5 . . ? C36A_1 C35A_1 C40A_1 120.0 . . ? C36A_1 C35A_1 C30_1 114.6(16) . . ? C40A_1 C35A_1 C30_1 125.4(16) . . ? C35A_1 C36A_1 C37A_1 120.0 . . ? C35A_1 C36A_1 H36A_1 120.0 . . ? C37A_1 C36A_1 H36A_1 120.0 . . ? C38A_1 C37A_1 C36A_1 120.0 . . ? C38A_1 C37A_1 H37A_1 120.0 . . ? C36A_1 C37A_1 H37A_1 120.0 . . ? C37A_1 C38A_1 C39A_1 120.0 . . ? C37A_1 C38A_1 C41A_1 121.3(14) . . ? C39A_1 C38A_1 C41A_1 118.7(14) . . ? C40A_1 C39A_1 C38A_1 120.0 . . ? C40A_1 C39A_1 H39A_1 120.0 . . ? C38A_1 C39A_1 H39A_1 120.0 . . ? C39A_1 C40A_1 C35A_1 120.0 . . ? C39A_1 C40A_1 H40A_1 120.0 . . ? C35A_1 C40A_1 H40A_1 120.0 . . ? C42A_1 C41A_1 C44A_1 107(2) . . ? C42A_1 C41A_1 C43A_1 109.5(19) . . ? C44A_1 C41A_1 C43A_1 110(2) . . ? C42A_1 C41A_1 C38A_1 112.0(18) . . ? C44A_1 C41A_1 C38A_1 111.3(19) . . ? C43A_1 C41A_1 C38A_1 107.7(16) . . ? C41A_1 C42A_1 H42D_1 109.5 . . ? C41A_1 C42A_1 H42E_1 109.5 . . ? H42D_1 C42A_1 H42E_1 109.5 . . ? C41A_1 C42A_1 H42F_1 109.5 . . ? H42D_1 C42A_1 H42F_1 109.5 . . ? H42E_1 C42A_1 H42F_1 109.5 . . ? C41A_1 C43A_1 H43D_1 109.5 . . ? C41A_1 C43A_1 H43E_1 109.5 . . ? H43D_1 C43A_1 H43E_1 109.5 . . ? C41A_1 C43A_1 H43F_1 109.5 . . ? H43D_1 C43A_1 H43F_1 109.5 . . ? H43E_1 C43A_1 H43F_1 109.5 . . ? C41A_1 C44A_1 H44D_1 109.5 . . ? C41A_1 C44A_1 H44E_1 109.5 . . ? H44D_1 C44A_1 H44E_1 109.5 . . ? C41A_1 C44A_1 H44F_1 109.5 . . ? H44D_1 C44A_1 H44F_1 109.5 . . ? H44E_1 C44A_1 H44F_1 109.5 . . ? C62A_1 C61A_1 C66A_1 117.0(10) . . ? C62A_1 C61A_1 C56_1 121.6(11) . . ? C66A_1 C61A_1 C56_1 121.4(11) . . ? C63A_1 C62A_1 C61A_1 121.3(10) . . ? C63A_1 C62A_1 H62A_1 119.3 . . ? C61A_1 C62A_1 H62A_1 119.3 . . ? C62A_1 C63A_1 C64A_1 122.0(11) . . ? C62A_1 C63A_1 H63A_1 119.0 . . ? C64A_1 C63A_1 H63A_1 119.0 . . ? C65A_1 C64A_1 C63A_1 115.2(11) . . ? C65A_1 C64A_1 C67A_1 119.7(13) . . ? C63A_1 C64A_1 C67A_1 125.1(13) . . ? C66A_1 C65A_1 C64A_1 123.2(11) . . ? C66A_1 C65A_1 H65A_1 118.4 . . ? C64A_1 C65A_1 H65A_1 118.4 . . ? C65A_1 C66A_1 C61A_1 121.1(11) . . ? C65A_1 C66A_1 H66A_1 119.4 . . ? C61A_1 C66A_1 H66A_1 119.4 . . ? C69A_1 C67A_1 C68A_1 111(2) . . ? C69A_1 C67A_1 C64A_1 110.6(14) . . ? C68A_1 C67A_1 C64A_1 108.8(15) . . ? C69A_1 C67A_1 C70A_1 110.6(19) . . ? C68A_1 C67A_1 C70A_1 105(2) . . ? C64A_1 C67A_1 C70A_1 111.5(18) . . ? C67A_1 C68A_1 H68D_1 109.5 . . ? C67A_1 C68A_1 H68E_1 109.5 . . ? H68D_1 C68A_1 H68E_1 109.5 . . ? C67A_1 C68A_1 H68F_1 109.5 . . ? H68D_1 C68A_1 H68F_1 109.5 . . ? H68E_1 C68A_1 H68F_1 109.5 . . ? C67A_1 C69A_1 H69D_1 109.5 . . ? C67A_1 C69A_1 H69E_1 109.5 . . ? H69D_1 C69A_1 H69E_1 109.5 . . ? C67A_1 C69A_1 H69F_1 109.5 . . ? H69D_1 C69A_1 H69F_1 109.5 . . ? H69E_1 C69A_1 H69F_1 109.5 . . ? C67A_1 C70A_1 H70D_1 109.5 . . ? C67A_1 C70A_1 H70E_1 109.5 . . ? H70D_1 C70A_1 H70E_1 109.5 . . ? C67A_1 C70A_1 H70F_1 109.5 . . ? H70D_1 C70A_1 H70F_1 109.5 . . ? H70E_1 C70A_1 H70F_1 109.5 . . ? C83_1 C84A_1 C85A_1 112.8(9) . . ? C83_1 C84A_1 H84C_1 109.0 . . ? C85A_1 C84A_1 H84C_1 109.0 . . ? C83_1 C84A_1 H84D_1 109.0 . . ? C85A_1 C84A_1 H84D_1 109.0 . . ? H84C_1 C84A_1 H84D_1 107.8 . . ? C86A_1 C85A_1 C84A_1 113.7(14) . . ? C86A_1 C85A_1 H85C_1 108.8 . . ? C84A_1 C85A_1 H85C_1 108.8 . . ? C86A_1 C85A_1 H85D_1 108.8 . . ? C84A_1 C85A_1 H85D_1 108.8 . . ? H85C_1 C85A_1 H85D_1 107.7 . . ? C87A_1 C86A_1 C85A_1 113.7(15) . . ? C87A_1 C86A_1 H86C_1 108.8 . . ? C85A_1 C86A_1 H86C_1 108.8 . . ? C87A_1 C86A_1 H86D_1 108.8 . . ? C85A_1 C86A_1 H86D_1 108.8 . . ? H86C_1 C86A_1 H86D_1 107.7 . . ? C88A_1 C87A_1 C86A_1 113.2(16) . . ? C88A_1 C87A_1 H87C_1 108.9 . . ? C86A_1 C87A_1 H87C_1 108.9 . . ? C88A_1 C87A_1 H87D_1 108.9 . . ? C86A_1 C87A_1 H87D_1 108.9 . . ? H87C_1 C87A_1 H87D_1 107.7 . . ? C87A_1 C88A_1 C89A_1 114.6(17) . . ? C87A_1 C88A_1 H88C_1 108.6 . . ? C89A_1 C88A_1 H88C_1 108.6 . . ? C87A_1 C88A_1 H88D_1 108.6 . . ? C89A_1 C88A_1 H88D_1 108.6 . . ? H88C_1 C88A_1 H88D_1 107.6 . . ? C88A_1 C89A_1 C90A_1 109.5(19) . . ? C88A_1 C89A_1 H89C_1 109.8 . . ? C90A_1 C89A_1 H89C_1 109.8 . . ? C88A_1 C89A_1 H89D_1 109.8 . . ? C90A_1 C89A_1 H89D_1 109.8 . . ? H89C_1 C89A_1 H89D_1 108.2 . . ? C89A_1 C90A_1 H90D_1 109.5 . . ? C89A_1 C90A_1 H90E_1 109.5 . . ? H90D_1 C90A_1 H90E_1 109.5 . . ? C89A_1 C90A_1 H90F_1 109.5 . . ? H90D_1 C90A_1 H90F_1 109.5 . . ? H90E_1 C90A_1 H90F_1 109.5 . . ? C200_1 C199_1 C98_1 133.1(17) . . ? C200_1 C199_1 H99C_1 103.9 . . ? C98_1 C199_1 H99C_1 103.9 . . ? C200_1 C199_1 H99D_1 103.9 . . ? C98_1 C199_1 H99D_1 103.9 . . ? H99C_1 C199_1 H99D_1 105.4 . . ? C199_1 C200_1 H10D_1 109.5 . . ? C199_1 C200_1 H10E_1 109.5 . . ? H10D_1 C200_1 H10E_1 109.5 . . ? C199_1 C200_1 H10F_1 109.5 . . ? H10D_1 C200_1 H10F_1 109.5 . . ? H10E_1 C200_1 H10F_1 109.5 . . ? C18_2 C1_2 C2_2 118.8(8) . . ? C18_2 C1_2 H1_2 120.6 . . ? C2_2 C1_2 H1_2 120.6 . . ? C3_2 C2_2 C1_2 120.5(9) . . ? C3_2 C2_2 H2_2 119.8 . . ? C1_2 C2_2 H2_2 119.8 . . ? C2_2 C3_2 C4_2 122.0(10) . . ? C2_2 C3_2 H3_2 119.0 . . ? C4_2 C3_2 H3_2 119.0 . . ? C3_2 C4_2 C5_2 123.3(8) . . ? C3_2 C4_2 H4_2 118.3 . . ? C5_2 C4_2 H4_2 118.3 . . ? C18_2 C5_2 C4_2 118.0(6) . . ? C18_2 C5_2 C6_2 120.4(5) . . ? C4_2 C5_2 C6_2 121.5(5) . . ? C11_2 C6_2 C7_2 119.5(5) . . ? C11_2 C6_2 C5_2 120.3(4) . . ? C7_2 C6_2 C5_2 120.3(5) . . ? C8_2 C7_2 C6_2 121.4(6) . . ? C8_2 C7_2 H7_2 119.3 . . ? C6_2 C7_2 H7_2 119.3 . . ? C7_2 C8_2 C9_2 120.3(5) . . ? C7_2 C8_2 H8_2 119.8 . . ? C9_2 C8_2 H8_2 119.8 . . ? C8_2 C9_2 C10_2 119.8(5) . . ? C8_2 C9_2 H9_2 120.1 . . ? C10_2 C9_2 H9_2 120.1 . . ? C9_2 C10_2 C11_2 121.0(6) . . ? C9_2 C10_2 H10_2 119.5 . . ? C11_2 C10_2 H10_2 119.5 . . ? C6_2 C11_2 C10_2 118.0(5) . . ? C6_2 C11_2 C12_2 119.3(5) . . ? C10_2 C11_2 C12_2 122.7(5) . . ? C13_2 C12_2 C17_2 119.2(7) . . ? C13_2 C12_2 C11_2 122.3(7) . . ? C17_2 C12_2 C11_2 118.5(5) . . ? C12_2 C13_2 C14_2 116.6(9) . . ? C12_2 C13_2 H13_2 121.7 . . ? C14_2 C13_2 H13_2 121.7 . . ? C15_2 C14_2 C13_2 114.1(7) . . ? C15_2 C14_2 H14_2 122.9 . . ? C13_2 C14_2 H14_2 122.9 . . ? C16_2 C15_2 C14_2 131.5(12) . . ? C16_2 C15_2 H15_2 114.2 . . ? C14_2 C15_2 H15_2 114.2 . . ? C15_2 C16_2 C17_2 116.3(10) . . ? C15_2 C16_2 H16_2 121.9 . . ? C17_2 C16_2 H16_2 121.9 . . ? C16_2 C17_2 C12_2 122.3(8) . . ? C16_2 C17_2 C18_2 116.3(7) . . ? C12_2 C17_2 C18_2 121.4(5) . . ? C5_2 C18_2 C17_2 120.0(5) . . ? C5_2 C18_2 C1_2 117.2(7) . . ? C17_2 C18_2 C1_2 122.8(6) . . ? C2_101 C1_101 H1A_101 109.5 . . ? C2_101 C1_101 H1B_101 109.5 . . ? H1A_101 C1_101 H1B_101 109.5 . . ? C2_101 C1_101 H1C_101 109.5 . . ? H1A_101 C1_101 H1C_101 109.5 . . ? H1B_101 C1_101 H1C_101 109.5 . . ? C3_101 C2_101 C7_101 120.0 . . ? C3_101 C2_101 C1_101 117.1(12) . . ? C7_101 C2_101 C1_101 122.8(12) . . ? C4_101 C3_101 C2_101 120.0 . . ? C4_101 C3_101 H3_101 120.0 . . ? C2_101 C3_101 H3_101 120.0 . . ? C5_101 C4_101 C3_101 120.0 . . ? C5_101 C4_101 H4_101 120.0 . . ? C3_101 C4_101 H4_101 120.0 . . ? C4_101 C5_101 C6_101 120.0 . . ? C4_101 C5_101 H5_101 120.0 . . ? C6_101 C5_101 H5_101 120.0 . . ? C7_101 C6_101 C5_101 120.0 . . ? C7_101 C6_101 H6_101 120.0 . . ? C5_101 C6_101 H6_101 120.0 . . ? C6_101 C7_101 C2_101 120.0 . . ? C6_101 C7_101 H7_101 120.0 . . ? C2_101 C7_101 H7_101 120.0 . . ? C2_102 C1_102 H1A_102 109.5 . . ? C2_102 C1_102 H1B_102 109.5 . . ? H1A_102 C1_102 H1B_102 109.5 . . ? C2_102 C1_102 H1C_102 109.5 . . ? H1A_102 C1_102 H1C_102 109.5 . . ? H1B_102 C1_102 H1C_102 109.5 . . ? C3_102 C2_102 C7_102 120.0 . . ? C3_102 C2_102 C1_102 120.1(12) . . ? C7_102 C2_102 C1_102 119.6(12) . . ? C4_102 C3_102 C2_102 120.0 . . ? C4_102 C3_102 H3_102 120.0 . . ? C2_102 C3_102 H3_102 120.0 . . ? C3_102 C4_102 C5_102 120.0 . . ? C3_102 C4_102 H4_102 120.0 . . ? C5_102 C4_102 H4_102 120.0 . . ? C6_102 C5_102 C4_102 120.0 . . ? C6_102 C5_102 H5_102 120.0 . . ? C4_102 C5_102 H5_102 120.0 . . ? C5_102 C6_102 C7_102 120.0 . . ? C5_102 C6_102 H6_102 120.0 . . ? C7_102 C6_102 H6_102 120.0 . . ? C6_102 C7_102 C2_102 120.0 . . ? C6_102 C7_102 H7_102 120.0 . . ? C2_102 C7_102 H7_102 120.0 . . ? C2_103 C1_103 H1A_103 109.5 . . ? C2_103 C1_103 H1B_103 109.5 . . ? H1A_103 C1_103 H1B_103 109.5 . . ? C2_103 C1_103 H1C_103 109.5 . . ? H1A_103 C1_103 H1C_103 109.5 . . ? H1B_103 C1_103 H1C_103 109.5 . . ? C3_103 C2_103 C1_103 124.2(9) . . ? C3_103 C2_103 C7_103 116.2(7) . . ? C1_103 C2_103 C7_103 119.6(8) . . ? C2_103 C3_103 C4_103 122.7(8) . . ? C2_103 C3_103 H3_103 118.7 . . ? C4_103 C3_103 H3_103 118.7 . . ? C5_103 C4_103 C3_103 122.0(8) . . ? C5_103 C4_103 H4_103 119.0 . . ? C3_103 C4_103 H4_103 119.0 . . ? C4_103 C5_103 C6_103 116.1(7) . . ? C4_103 C5_103 H5_103 121.9 . . ? C6_103 C5_103 H5_103 121.9 . . ? C7_103 C6_103 C5_103 123.8(7) . . ? C7_103 C6_103 H6_103 118.1 . . ? C5_103 C6_103 H6_103 118.1 . . ? C6_103 C7_103 C2_103 119.2(7) . . ? C6_103 C7_103 H7_103 120.4 . . ? C2_103 C7_103 H7_103 120.4 . . ? C2_104 C1_104 H1A_104 109.5 . . ? C2_104 C1_104 H1B_104 109.5 . . ? H1A_104 C1_104 H1B_104 109.5 . . ? C2_104 C1_104 H1C_104 109.5 . . ? H1A_104 C1_104 H1C_104 109.5 . . ? H1B_104 C1_104 H1C_104 109.5 . . ? C3_104 C2_104 C7_104 120.0 . . ? C3_104 C2_104 C1_104 125.3(14) . . ? C7_104 C2_104 C1_104 114.6(14) . . ? C4_104 C3_104 C2_104 120.0 . . ? C4_104 C3_104 H3_104 120.0 . . ? C2_104 C3_104 H3_104 120.0 . . ? C3_104 C4_104 C5_104 120.0 . . ? C3_104 C4_104 H4_104 120.0 . . ? C5_104 C4_104 H4_104 120.0 . . ? C6_104 C5_104 C4_104 120.0 . . ? C6_104 C5_104 H5_104 120.0 . . ? C4_104 C5_104 H5_104 120.0 . . ? C5_104 C6_104 C7_104 120.0 . . ? C5_104 C6_104 H6_104 120.0 . . ? C7_104 C6_104 H6_104 120.0 . . ? C6_104 C7_104 C2_104 120.0 . . ? C6_104 C7_104 H7_104 120.0 . . ? C2_104 C7_104 H7_104 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1_1 C25_1 1.219(4) . ? O2_1 C26_1 1.205(3) . ? O3_1 C27_1 1.216(3) . ? O4_1 C28_1 1.213(4) . ? N1_1 C25_1 1.401(4) . ? N1_1 C26_1 1.415(4) . ? N1_1 C29_1 1.455(4) . ? N2_1 C27_1 1.398(4) . ? N2_1 C28_1 1.413(4) . ? N2_1 C55_1 1.448(3) . ? C1_1 C2_1 1.376(4) . ? C1_1 C23_1 1.415(4) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.415(4) . ? C2_1 C25_1 1.476(4) . ? C3_1 C4_1 1.409(4) . ? C3_1 C5_1 1.413(4) . ? C4_1 C8_1 1.421(4) . ? C4_1 C24_1 1.428(4) . ? C5_1 C6_1 1.375(4) . ? C5_1 C26_1 1.482(4) . ? C6_1 C7_1 1.421(4) . ? C6_1 H6_1 0.9500 . ? C7_1 C8_1 1.417(4) . ? C7_1 C9_1 1.439(4) . ? C8_1 C12_1 1.420(4) . ? C9_1 C10_1 1.368(4) . ? C9_1 C81_1 1.505(4) . ? C10_1 C11_1 1.418(4) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.415(4) . ? C11_1 C13_1 1.419(4) . ? C12_1 C16_1 1.416(4) . ? C13_1 C14_1 1.370(4) . ? C13_1 H13_1 0.9500 . ? C14_1 C15_1 1.418(4) . ? C14_1 C27_1 1.482(4) . ? C15_1 C16_1 1.410(4) . ? C15_1 C17_1 1.415(4) . ? C16_1 C20_1 1.430(4) . ? C17_1 C18_1 1.372(4) . ? C17_1 C28_1 1.472(4) . ? C18_1 C19_1 1.415(4) . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.417(4) . ? C19_1 C21_1 1.443(4) . ? C20_1 C24_1 1.417(4) . ? C21_1 C22_1 1.368(4) . ? C21_1 C91_1 1.504(4) . ? C22_1 C23_1 1.422(4) . ? C22_1 H22_1 0.9500 . ? C23_1 C24_1 1.410(4) . ? C29_1 C30_1 1.388(6) . ? C29_1 C34_1 1.390(6) . ? C30_1 C31_1 1.406(4) . ? C30_1 C35_1 1.473(8) . ? C30_1 C35A_1 1.514(14) . ? C31_1 C32_1 1.369(7) . ? C31_1 H31_1 0.9500 . ? C32_1 C33_1 1.378(7) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.409(4) . ? C33_1 H33_1 0.9500 . ? C34_1 C45_1 1.476(7) . ? C35_1 C40_1 1.384(9) . ? C35_1 C36_1 1.390(8) . ? C36_1 C37_1 1.382(9) . ? C36_1 H36_1 0.9500 . ? C37_1 C38_1 1.385(10) . ? C37_1 H37_1 0.9500 . ? C38_1 C39_1 1.419(8) . ? C38_1 C41_1 1.543(10) . ? C39_1 C40_1 1.384(9) . ? C39_1 H39_1 0.9500 . ? C40_1 H40_1 0.9500 . ? C41_1 C42_1 1.514(10) . ? C41_1 C44_1 1.521(11) . ? C41_1 C43_1 1.547(11) . ? C42_1 H42A_1 0.9800 . ? C42_1 H42B_1 0.9800 . ? C42_1 H42C_1 0.9800 . ? C43_1 H43A_1 0.9800 . ? C43_1 H43B_1 0.9800 . ? C43_1 H43C_1 0.9800 . ? C44_1 H44A_1 0.9800 . ? C44_1 H44B_1 0.9800 . ? C44_1 H44C_1 0.9800 . ? C45_1 C50_1 1.399(5) . ? C45_1 C46_1 1.402(6) . ? C46_1 C47_1 1.349(8) . ? C46_1 H46_1 0.9500 . ? C47_1 C48_1 1.417(7) . ? C47_1 H47_1 0.9500 . ? C48_1 C49_1 1.388(9) . ? C48_1 C51_1 1.542(10) . ? C49_1 C50_1 1.393(8) . ? C49_1 H49_1 0.9500 . ? C50_1 H50_1 0.9500 . ? C51_1 C52_1 1.478(12) . ? C51_1 C53_1 1.546(10) . ? C51_1 C54_1 1.588(12) . ? C52_1 H52A_1 0.9800 . ? C52_1 H52B_1 0.9800 . ? C52_1 H52C_1 0.9800 . ? C53_1 H53A_1 0.9800 . ? C53_1 H53B_1 0.9800 . ? C53_1 H53C_1 0.9800 . ? C54_1 H54A_1 0.9800 . ? C54_1 H54B_1 0.9800 . ? C54_1 H54C_1 0.9800 . ? C55_1 C56_1 1.394(6) . ? C55_1 C60_1 1.398(6) . ? C56_1 C57_1 1.397(4) . ? C56_1 C61A_1 1.486(12) . ? C56_1 C61_1 1.490(8) . ? C57_1 C58_1 1.381(6) . ? C57_1 H57_1 0.9500 . ? C58_1 C59_1 1.384(6) . ? C58_1 H58_1 0.9500 . ? C59_1 C60_1 1.399(4) . ? C59_1 H59_1 0.9500 . ? C60_1 C71_1 1.487(6) . ? C61_1 C66_1 1.399(9) . ? C61_1 C62_1 1.408(10) . ? C62_1 C63_1 1.343(10) . ? C62_1 H62_1 0.9500 . ? C63_1 C64_1 1.415(10) . ? C63_1 H63_1 0.9500 . ? C64_1 C65_1 1.382(10) . ? C64_1 C67_1 1.529(9) . ? C65_1 C66_1 1.362(10) . ? C65_1 H65_1 0.9500 . ? C66_1 H66_1 0.9500 . ? C67_1 C68_1 1.512(12) . ? C67_1 C69_1 1.534(10) . ? C67_1 C70_1 1.547(14) . ? C68_1 H68A_1 0.9800 . ? C68_1 H68B_1 0.9800 . ? C68_1 H68C_1 0.9800 . ? C69_1 H69A_1 0.9800 . ? C69_1 H69B_1 0.9800 . ? C69_1 H69C_1 0.9800 . ? C70_1 H70A_1 0.9800 . ? C70_1 H70B_1 0.9800 . ? C70_1 H70C_1 0.9800 . ? C71_1 C76_1 1.391(5) . ? C71_1 C72_1 1.395(5) . ? C72_1 C73_1 1.359(7) . ? C72_1 H72_1 0.9500 . ? C73_1 C74_1 1.398(7) . ? C73_1 H73_1 0.9500 . ? C74_1 C75_1 1.393(7) . ? C74_1 C77_1 1.500(9) . ? C75_1 C76_1 1.382(7) . ? C75_1 H75_1 0.9500 . ? C76_1 H76_1 0.9500 . ? C77_1 C78_1 1.443(12) . ? C77_1 C79_1 1.485(11) . ? C77_1 C80_1 1.540(18) . ? C78_1 H78A_1 0.9800 . ? C78_1 H78B_1 0.9800 . ? C78_1 H78C_1 0.9800 . ? C79_1 H79A_1 0.9800 . ? C79_1 H79B_1 0.9800 . ? C79_1 H79C_1 0.9800 . ? C80_1 H80A_1 0.9800 . ? C80_1 H80B_1 0.9800 . ? C80_1 H80C_1 0.9800 . ? C81_1 C82_1 1.510(7) . ? C81_1 H81A_1 0.9900 . ? C81_1 H81B_1 0.9900 . ? C82_1 C83_1 1.511(7) . ? C82_1 H82A_1 0.9900 . ? C82_1 H82B_1 0.9900 . ? C83_1 C84A_1 1.442(12) . ? C83_1 C84_1 1.621(10) . ? C83_1 H83A_1 0.9900 . ? C83_1 H83B_1 0.9900 . ? C83_1 H83C_1 0.9900 . ? C83_1 H83D_1 0.9900 . ? C84_1 C85_1 1.530(11) . ? C84_1 H84A_1 0.9900 . ? C84_1 H84B_1 0.9900 . ? C85_1 C86_1 1.515(11) . ? C85_1 H85A_1 0.9900 . ? C85_1 H85B_1 0.9900 . ? C86_1 C87_1 1.492(10) . ? C86_1 H86A_1 0.9900 . ? C86_1 H86B_1 0.9900 . ? C87_1 C88_1 1.512(10) . ? C87_1 H87A_1 0.9900 . ? C87_1 H87B_1 0.9900 . ? C88_1 C89_1 1.501(10) . ? C88_1 H88A_1 0.9900 . ? C88_1 H88B_1 0.9900 . ? C89_1 C90_1 1.533(14) . ? C89_1 H89A_1 0.9900 . ? C89_1 H89B_1 0.9900 . ? C90_1 H90A_1 0.9800 . ? C90_1 H90B_1 0.9800 . ? C90_1 H90C_1 0.9800 . ? C91_1 C92_1 1.518(7) . ? C91_1 H91A_1 0.9900 . ? C91_1 H91B_1 0.9900 . ? C92_1 C93_1 1.515(7) . ? C92_1 H92A_1 0.9900 . ? C92_1 H92B_1 0.9900 . ? C93_1 C94_1 1.521(7) . ? C93_1 H93A_1 0.9900 . ? C93_1 H93B_1 0.9900 . ? C94_1 C95_1 1.529(9) . ? C94_1 H94A_1 0.9900 . ? C94_1 H94B_1 0.9900 . ? C95_1 C96_1 1.536(10) . ? C95_1 H95A_1 0.9900 . ? C95_1 H95B_1 0.9900 . ? C96_1 C97_1 1.495(11) . ? C96_1 H96A_1 0.9900 . ? C96_1 H96B_1 0.9900 . ? C97_1 C98_1 1.533(12) . ? C97_1 H97A_1 0.9900 . ? C97_1 H97B_1 0.9900 . ? C98_1 C99_1 1.437(12) . ? C98_1 C199_1 1.587(15) . ? C98_1 H98A_1 0.9900 . ? C98_1 H98B_1 0.9900 . ? C98_1 H98C_1 0.9900 . ? C98_1 H98D_1 0.9900 . ? C99_1 C100_1 1.460(14) . ? C99_1 H99A_1 0.9900 . ? C99_1 H99B_1 0.9900 . ? C100_1 H10A_1 0.9800 . ? C100_1 H10B_1 0.9800 . ? C100_1 H10C_1 0.9800 . ? C35A_1 C36A_1 1.3900 . ? C35A_1 C40A_1 1.3900 . ? C36A_1 C37A_1 1.3900 . ? C36A_1 H36A_1 0.9500 . ? C37A_1 C38A_1 1.3900 . ? C37A_1 H37A_1 0.9500 . ? C38A_1 C39A_1 1.3900 . ? C38A_1 C41A_1 1.567(16) . ? C39A_1 C40A_1 1.3900 . ? C39A_1 H39A_1 0.9500 . ? C40A_1 H40A_1 0.9500 . ? C41A_1 C42A_1 1.50(2) . ? C41A_1 C44A_1 1.519(19) . ? C41A_1 C43A_1 1.545(19) . ? C42A_1 H42D_1 0.9800 . ? C42A_1 H42E_1 0.9800 . ? C42A_1 H42F_1 0.9800 . ? C43A_1 H43D_1 0.9800 . ? C43A_1 H43E_1 0.9800 . ? C43A_1 H43F_1 0.9800 . ? C44A_1 H44D_1 0.9800 . ? C44A_1 H44E_1 0.9800 . ? C44A_1 H44F_1 0.9800 . ? C61A_1 C62A_1 1.393(15) . ? C61A_1 C66A_1 1.405(15) . ? C62A_1 C63A_1 1.355(15) . ? C62A_1 H62A_1 0.9500 . ? C63A_1 C64A_1 1.428(15) . ? C63A_1 H63A_1 0.9500 . ? C64A_1 C65A_1 1.386(16) . ? C64A_1 C67A_1 1.537(15) . ? C65A_1 C66A_1 1.351(15) . ? C65A_1 H65A_1 0.9500 . ? C66A_1 H66A_1 0.9500 . ? C67A_1 C69A_1 1.510(18) . ? C67A_1 C68A_1 1.53(2) . ? C67A_1 C70A_1 1.54(2) . ? C68A_1 H68D_1 0.9800 . ? C68A_1 H68E_1 0.9800 . ? C68A_1 H68F_1 0.9800 . ? C69A_1 H69D_1 0.9800 . ? C69A_1 H69E_1 0.9800 . ? C69A_1 H69F_1 0.9800 . ? C70A_1 H70D_1 0.9800 . ? C70A_1 H70E_1 0.9800 . ? C70A_1 H70F_1 0.9800 . ? C84A_1 C85A_1 1.518(13) . ? C84A_1 H84C_1 0.9900 . ? C84A_1 H84D_1 0.9900 . ? C85A_1 C86A_1 1.513(14) . ? C85A_1 H85C_1 0.9900 . ? C85A_1 H85D_1 0.9900 . ? C86A_1 C87A_1 1.511(13) . ? C86A_1 H86C_1 0.9900 . ? C86A_1 H86D_1 0.9900 . ? C87A_1 C88A_1 1.506(14) . ? C87A_1 H87C_1 0.9900 . ? C87A_1 H87D_1 0.9900 . ? C88A_1 C89A_1 1.508(15) . ? C88A_1 H88C_1 0.9900 . ? C88A_1 H88D_1 0.9900 . ? C89A_1 C90A_1 1.536(15) . ? C89A_1 H89C_1 0.9900 . ? C89A_1 H89D_1 0.9900 . ? C90A_1 H90D_1 0.9800 . ? C90A_1 H90E_1 0.9800 . ? C90A_1 H90F_1 0.9800 . ? C199_1 C200_1 1.481(17) . ? C199_1 H99C_1 0.9900 . ? C199_1 H99D_1 0.9900 . ? C200_1 H10D_1 0.9800 . ? C200_1 H10E_1 0.9800 . ? C200_1 H10F_1 0.9800 . ? C1_2 C18_2 1.461(10) . ? C1_2 C2_2 1.461(14) . ? C1_2 H1_2 0.9500 . ? C2_2 C3_2 1.244(15) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.361(10) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.407(9) . ? C4_2 H4_2 0.9500 . ? C5_2 C18_2 1.380(8) . ? C5_2 C6_2 1.475(7) . ? C6_2 C11_2 1.395(7) . ? C6_2 C7_2 1.409(7) . ? C7_2 C8_2 1.350(8) . ? C7_2 H7_2 0.9500 . ? C8_2 C9_2 1.382(10) . ? C8_2 H8_2 0.9500 . ? C9_2 C10_2 1.386(10) . ? C9_2 H9_2 0.9500 . ? C10_2 C11_2 1.412(8) . ? C10_2 H10_2 0.9500 . ? C11_2 C12_2 1.476(8) . ? C12_2 C13_2 1.375(9) . ? C12_2 C17_2 1.426(10) . ? C13_2 C14_2 1.508(14) . ? C13_2 H13_2 0.9500 . ? C14_2 C15_2 1.413(15) . ? C14_2 H14_2 0.9500 . ? C15_2 C16_2 1.176(12) . ? C15_2 H15_2 0.9500 . ? C16_2 C17_2 1.416(9) . ? C16_2 H16_2 0.9500 . ? C17_2 C18_2 1.427(10) . ? C1_101 C2_101 1.433(14) . ? C1_101 H1A_101 0.9800 . ? C1_101 H1B_101 0.9800 . ? C1_101 H1C_101 0.9800 . ? C2_101 C3_101 1.3900 . ? C2_101 C7_101 1.3900 . ? C3_101 C4_101 1.3900 . ? C3_101 H3_101 0.9500 . ? C4_101 C5_101 1.3900 . ? C4_101 H4_101 0.9500 . ? C5_101 C6_101 1.3900 . ? C5_101 H5_101 0.9500 . ? C6_101 C7_101 1.3900 . ? C6_101 H6_101 0.9500 . ? C7_101 H7_101 0.9500 . ? C1_102 C2_102 1.448(15) . ? C1_102 H1A_102 0.9800 . ? C1_102 H1B_102 0.9800 . ? C1_102 H1C_102 0.9800 . ? C2_102 C3_102 1.3900 . ? C2_102 C7_102 1.3900 . ? C3_102 C4_102 1.3900 . ? C3_102 H3_102 0.9500 . ? C4_102 C5_102 1.3900 . ? C4_102 H4_102 0.9500 . ? C5_102 C6_102 1.3900 . ? C5_102 H5_102 0.9500 . ? C6_102 C7_102 1.3900 . ? C6_102 H6_102 0.9500 . ? C7_102 H7_102 0.9500 . ? C1_103 C2_103 1.414(11) . ? C1_103 H1A_103 0.9800 . ? C1_103 H1B_103 0.9800 . ? C1_103 H1C_103 0.9800 . ? C2_103 C3_103 1.360(9) . ? C2_103 C7_103 1.448(9) . ? C3_103 C4_103 1.379(10) . ? C3_103 H3_103 0.9500 . ? C4_103 C5_103 1.353(10) . ? C4_103 H4_103 0.9500 . ? C5_103 C6_103 1.403(9) . ? C5_103 H5_103 0.9500 . ? C6_103 C7_103 1.342(8) . ? C6_103 H6_103 0.9500 . ? C7_103 H7_103 0.9500 . ? C1_104 C2_104 1.473(16) . ? C1_104 H1A_104 0.9800 . ? C1_104 H1B_104 0.9800 . ? C1_104 H1C_104 0.9800 . ? C2_104 C3_104 1.3900 . ? C2_104 C7_104 1.3900 . ? C3_104 C4_104 1.3900 . ? C3_104 H3_104 0.9500 . ? C4_104 C5_104 1.3900 . ? C4_104 H4_104 0.9500 . ? C5_104 C6_104 1.3900 . ? C5_104 H5_104 0.9500 . ? C6_104 C7_104 1.3900 . ? C6_104 H6_104 0.9500 . ? C7_104 H7_104 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C23_1 C1_1 C2_1 C3_1 0.3(7) . . . . ? C23_1 C1_1 C2_1 C25_1 -179.1(4) . . . . ? C1_1 C2_1 C3_1 C4_1 1.0(6) . . . . ? C25_1 C2_1 C3_1 C4_1 -179.7(4) . . . . ? C1_1 C2_1 C3_1 C5_1 -178.0(4) . . . . ? C25_1 C2_1 C3_1 C5_1 1.3(6) . . . . ? C5_1 C3_1 C4_1 C8_1 -2.5(6) . . . . ? C2_1 C3_1 C4_1 C8_1 178.4(4) . . . . ? C5_1 C3_1 C4_1 C24_1 177.0(4) . . . . ? C2_1 C3_1 C4_1 C24_1 -2.1(6) . . . . ? C4_1 C3_1 C5_1 C6_1 3.3(6) . . . . ? C2_1 C3_1 C5_1 C6_1 -177.6(4) . . . . ? C4_1 C3_1 C5_1 C26_1 -175.7(4) . . . . ? C2_1 C3_1 C5_1 C26_1 3.4(6) . . . . ? C3_1 C5_1 C6_1 C7_1 -0.8(6) . . . . ? C26_1 C5_1 C6_1 C7_1 178.2(4) . . . . ? C5_1 C6_1 C7_1 C8_1 -2.4(6) . . . . ? C5_1 C6_1 C7_1 C9_1 179.5(4) . . . . ? C6_1 C7_1 C8_1 C12_1 -176.6(4) . . . . ? C9_1 C7_1 C8_1 C12_1 1.5(6) . . . . ? C6_1 C7_1 C8_1 C4_1 3.1(6) . . . . ? C9_1 C7_1 C8_1 C4_1 -178.7(4) . . . . ? C3_1 C4_1 C8_1 C7_1 -0.7(6) . . . . ? C24_1 C4_1 C8_1 C7_1 179.8(4) . . . . ? C3_1 C4_1 C8_1 C12_1 179.1(4) . . . . ? C24_1 C4_1 C8_1 C12_1 -0.4(6) . . . . ? C8_1 C7_1 C9_1 C10_1 -1.5(6) . . . . ? C6_1 C7_1 C9_1 C10_1 176.6(4) . . . . ? C8_1 C7_1 C9_1 C81_1 178.4(4) . . . . ? C6_1 C7_1 C9_1 C81_1 -3.5(7) . . . . ? C7_1 C9_1 C10_1 C11_1 0.1(7) . . . . ? C81_1 C9_1 C10_1 C11_1 -179.7(4) . . . . ? C9_1 C10_1 C11_1 C12_1 1.1(7) . . . . ? C9_1 C10_1 C11_1 C13_1 -178.1(4) . . . . ? C10_1 C11_1 C12_1 C16_1 -179.5(4) . . . . ? C13_1 C11_1 C12_1 C16_1 -0.3(6) . . . . ? C10_1 C11_1 C12_1 C8_1 -1.0(6) . . . . ? C13_1 C11_1 C12_1 C8_1 178.2(4) . . . . ? C7_1 C8_1 C12_1 C11_1 -0.3(6) . . . . ? C4_1 C8_1 C12_1 C11_1 179.9(4) . . . . ? C7_1 C8_1 C12_1 C16_1 178.2(4) . . . . ? C4_1 C8_1 C12_1 C16_1 -1.6(6) . . . . ? C12_1 C11_1 C13_1 C14_1 -0.2(7) . . . . ? C10_1 C11_1 C13_1 C14_1 179.0(4) . . . . ? C11_1 C13_1 C14_1 C15_1 -0.2(7) . . . . ? C11_1 C13_1 C14_1 C27_1 -179.0(4) . . . . ? C13_1 C14_1 C15_1 C16_1 1.1(6) . . . . ? C27_1 C14_1 C15_1 C16_1 179.9(4) . . . . ? C13_1 C14_1 C15_1 C17_1 -176.9(4) . . . . ? C27_1 C14_1 C15_1 C17_1 1.9(6) . . . . ? C17_1 C15_1 C16_1 C12_1 176.5(4) . . . . ? C14_1 C15_1 C16_1 C12_1 -1.6(6) . . . . ? C17_1 C15_1 C16_1 C20_1 -2.8(6) . . . . ? C14_1 C15_1 C16_1 C20_1 179.1(4) . . . . ? C11_1 C12_1 C16_1 C15_1 1.2(6) . . . . ? C8_1 C12_1 C16_1 C15_1 -177.3(4) . . . . ? C11_1 C12_1 C16_1 C20_1 -179.5(4) . . . . ? C8_1 C12_1 C16_1 C20_1 2.0(6) . . . . ? C16_1 C15_1 C17_1 C18_1 3.1(6) . . . . ? C14_1 C15_1 C17_1 C18_1 -178.9(4) . . . . ? C16_1 C15_1 C17_1 C28_1 -176.2(4) . . . . ? C14_1 C15_1 C17_1 C28_1 1.8(6) . . . . ? C15_1 C17_1 C18_1 C19_1 0.0(7) . . . . ? C28_1 C17_1 C18_1 C19_1 179.3(4) . . . . ? C17_1 C18_1 C19_1 C20_1 -3.3(7) . . . . ? C17_1 C18_1 C19_1 C21_1 177.3(4) . . . . ? C18_1 C19_1 C20_1 C24_1 -175.9(4) . . . . ? C21_1 C19_1 C20_1 C24_1 3.5(6) . . . . ? C18_1 C19_1 C20_1 C16_1 3.5(6) . . . . ? C21_1 C19_1 C20_1 C16_1 -177.1(4) . . . . ? C15_1 C16_1 C20_1 C19_1 -0.5(6) . . . . ? C12_1 C16_1 C20_1 C19_1 -179.7(4) . . . . ? C15_1 C16_1 C20_1 C24_1 178.9(4) . . . . ? C12_1 C16_1 C20_1 C24_1 -0.4(6) . . . . ? C18_1 C19_1 C21_1 C22_1 176.6(5) . . . . ? C20_1 C19_1 C21_1 C22_1 -2.8(7) . . . . ? C18_1 C19_1 C21_1 C91_1 -5.9(7) . . . . ? C20_1 C19_1 C21_1 C91_1 174.7(4) . . . . ? C19_1 C21_1 C22_1 C23_1 0.3(8) . . . . ? C91_1 C21_1 C22_1 C23_1 -177.2(4) . . . . ? C2_1 C1_1 C23_1 C24_1 -0.4(7) . . . . ? C2_1 C1_1 C23_1 C22_1 179.1(4) . . . . ? C21_1 C22_1 C23_1 C24_1 1.5(7) . . . . ? C21_1 C22_1 C23_1 C1_1 -178.0(5) . . . . ? C1_1 C23_1 C24_1 C20_1 178.7(4) . . . . ? C22_1 C23_1 C24_1 C20_1 -0.8(6) . . . . ? C1_1 C23_1 C24_1 C4_1 -0.8(6) . . . . ? C22_1 C23_1 C24_1 C4_1 179.8(4) . . . . ? C19_1 C20_1 C24_1 C23_1 -1.7(6) . . . . ? C16_1 C20_1 C24_1 C23_1 178.9(4) . . . . ? C19_1 C20_1 C24_1 C4_1 177.7(4) . . . . ? C16_1 C20_1 C24_1 C4_1 -1.6(6) . . . . ? C3_1 C4_1 C24_1 C23_1 2.0(6) . . . . ? C8_1 C4_1 C24_1 C23_1 -178.5(4) . . . . ? C3_1 C4_1 C24_1 C20_1 -177.5(4) . . . . ? C8_1 C4_1 C24_1 C20_1 2.1(6) . . . . ? C26_1 N1_1 C25_1 O1_1 -176.2(4) . . . . ? C29_1 N1_1 C25_1 O1_1 -1.5(7) . . . . ? C26_1 N1_1 C25_1 C2_1 3.6(6) . . . . ? C29_1 N1_1 C25_1 C2_1 178.2(4) . . . . ? C1_1 C2_1 C25_1 O1_1 -5.6(7) . . . . ? C3_1 C2_1 C25_1 O1_1 175.0(4) . . . . ? C1_1 C2_1 C25_1 N1_1 174.7(4) . . . . ? C3_1 C2_1 C25_1 N1_1 -4.7(6) . . . . ? C25_1 N1_1 C26_1 O2_1 -179.3(4) . . . . ? C29_1 N1_1 C26_1 O2_1 5.9(6) . . . . ? C25_1 N1_1 C26_1 C5_1 0.9(6) . . . . ? C29_1 N1_1 C26_1 C5_1 -173.9(4) . . . . ? C6_1 C5_1 C26_1 O2_1 -3.3(6) . . . . ? C3_1 C5_1 C26_1 O2_1 175.7(4) . . . . ? C6_1 C5_1 C26_1 N1_1 176.5(4) . . . . ? C3_1 C5_1 C26_1 N1_1 -4.5(6) . . . . ? C28_1 N2_1 C27_1 O3_1 177.1(4) . . . . ? C55_1 N2_1 C27_1 O3_1 -2.6(6) . . . . ? C28_1 N2_1 C27_1 C14_1 -2.9(6) . . . . ? C55_1 N2_1 C27_1 C14_1 177.4(4) . . . . ? C13_1 C14_1 C27_1 O3_1 -2.6(7) . . . . ? C15_1 C14_1 C27_1 O3_1 178.5(4) . . . . ? C13_1 C14_1 C27_1 N2_1 177.4(4) . . . . ? C15_1 C14_1 C27_1 N2_1 -1.5(6) . . . . ? C27_1 N2_1 C28_1 O4_1 -173.7(4) . . . . ? C55_1 N2_1 C28_1 O4_1 6.0(6) . . . . ? C27_1 N2_1 C28_1 C17_1 6.5(6) . . . . ? C55_1 N2_1 C28_1 C17_1 -173.8(4) . . . . ? C18_1 C17_1 C28_1 O4_1 -4.8(7) . . . . ? C15_1 C17_1 C28_1 O4_1 174.5(4) . . . . ? C18_1 C17_1 C28_1 N2_1 175.0(4) . . . . ? C15_1 C17_1 C28_1 N2_1 -5.7(6) . . . . ? C25_1 N1_1 C29_1 C30_1 88.0(5) . . . . ? C26_1 N1_1 C29_1 C30_1 -96.8(4) . . . . ? C25_1 N1_1 C29_1 C34_1 -98.0(4) . . . . ? C26_1 N1_1 C29_1 C34_1 77.1(4) . . . . ? C34_1 C29_1 C30_1 C31_1 -1.5(5) . . . . ? N1_1 C29_1 C30_1 C31_1 172.2(3) . . . . ? C34_1 C29_1 C30_1 C35_1 179.4(5) . . . . ? N1_1 C29_1 C30_1 C35_1 -7.0(6) . . . . ? C34_1 C29_1 C30_1 C35A_1 -178.2(12) . . . . ? N1_1 C29_1 C30_1 C35A_1 -4.6(13) . . . . ? C29_1 C30_1 C31_1 C32_1 0.7(5) . . . . ? C35_1 C30_1 C31_1 C32_1 179.9(5) . . . . ? C35A_1 C30_1 C31_1 C32_1 177.7(11) . . . . ? C30_1 C31_1 C32_1 C33_1 0.4(5) . . . . ? C31_1 C32_1 C33_1 C34_1 -0.8(5) . . . . ? C30_1 C29_1 C34_1 C33_1 1.2(4) . . . . ? N1_1 C29_1 C34_1 C33_1 -172.6(3) . . . . ? C30_1 C29_1 C34_1 C45_1 179.6(3) . . . . ? N1_1 C29_1 C34_1 C45_1 5.8(4) . . . . ? C32_1 C33_1 C34_1 C29_1 0.0(5) . . . . ? C32_1 C33_1 C34_1 C45_1 -178.4(3) . . . . ? C29_1 C30_1 C35_1 C40_1 117.8(7) . . . . ? C31_1 C30_1 C35_1 C40_1 -61.3(8) . . . . ? C29_1 C30_1 C35_1 C36_1 -69.4(8) . . . . ? C31_1 C30_1 C35_1 C36_1 111.5(7) . . . . ? C40_1 C35_1 C36_1 C37_1 2.1(11) . . . . ? C30_1 C35_1 C36_1 C37_1 -170.9(7) . . . . ? C35_1 C36_1 C37_1 C38_1 -5.2(11) . . . . ? C36_1 C37_1 C38_1 C39_1 4.2(10) . . . . ? C36_1 C37_1 C38_1 C41_1 -175.8(7) . . . . ? C37_1 C38_1 C39_1 C40_1 -0.4(9) . . . . ? C41_1 C38_1 C39_1 C40_1 179.5(6) . . . . ? C38_1 C39_1 C40_1 C35_1 -2.5(10) . . . . ? C36_1 C35_1 C40_1 C39_1 1.6(10) . . . . ? C30_1 C35_1 C40_1 C39_1 174.9(6) . . . . ? C37_1 C38_1 C41_1 C42_1 117.5(8) . . . . ? C39_1 C38_1 C41_1 C42_1 -62.4(9) . . . . ? C37_1 C38_1 C41_1 C44_1 -5.3(10) . . . . ? C39_1 C38_1 C41_1 C44_1 174.7(7) . . . . ? C37_1 C38_1 C41_1 C43_1 -123.1(8) . . . . ? C39_1 C38_1 C41_1 C43_1 57.0(8) . . . . ? C29_1 C34_1 C45_1 C50_1 61.7(5) . . . . ? C33_1 C34_1 C45_1 C50_1 -119.9(4) . . . . ? C29_1 C34_1 C45_1 C46_1 -120.9(4) . . . . ? C33_1 C34_1 C45_1 C46_1 57.4(5) . . . . ? C50_1 C45_1 C46_1 C47_1 1.5(6) . . . . ? C34_1 C45_1 C46_1 C47_1 -176.0(4) . . . . ? C45_1 C46_1 C47_1 C48_1 -2.0(8) . . . . ? C46_1 C47_1 C48_1 C49_1 1.6(8) . . . . ? C46_1 C47_1 C48_1 C51_1 179.3(6) . . . . ? C47_1 C48_1 C49_1 C50_1 -0.8(8) . . . . ? C51_1 C48_1 C49_1 C50_1 -178.4(6) . . . . ? C48_1 C49_1 C50_1 C45_1 0.5(8) . . . . ? C46_1 C45_1 C50_1 C49_1 -0.7(6) . . . . ? C34_1 C45_1 C50_1 C49_1 176.7(4) . . . . ? C49_1 C48_1 C51_1 C52_1 -130.1(7) . . . . ? C47_1 C48_1 C51_1 C52_1 52.4(8) . . . . ? C49_1 C48_1 C51_1 C53_1 -6.2(10) . . . . ? C47_1 C48_1 C51_1 C53_1 176.3(7) . . . . ? C49_1 C48_1 C51_1 C54_1 108.6(8) . . . . ? C47_1 C48_1 C51_1 C54_1 -69.0(9) . . . . ? C27_1 N2_1 C55_1 C56_1 92.7(4) . . . . ? C28_1 N2_1 C55_1 C56_1 -87.0(4) . . . . ? C27_1 N2_1 C55_1 C60_1 -94.1(4) . . . . ? C28_1 N2_1 C55_1 C60_1 86.2(4) . . . . ? C60_1 C55_1 C56_1 C57_1 -0.6(4) . . . . ? N2_1 C55_1 C56_1 C57_1 172.3(3) . . . . ? C60_1 C55_1 C56_1 C61A_1 174.3(7) . . . . ? N2_1 C55_1 C56_1 C61A_1 -12.8(8) . . . . ? C60_1 C55_1 C56_1 C61_1 -177.9(4) . . . . ? N2_1 C55_1 C56_1 C61_1 -5.0(5) . . . . ? C55_1 C56_1 C57_1 C58_1 0.5(5) . . . . ? C61A_1 C56_1 C57_1 C58_1 -174.6(7) . . . . ? C61_1 C56_1 C57_1 C58_1 177.9(4) . . . . ? C56_1 C57_1 C58_1 C59_1 0.0(5) . . . . ? C57_1 C58_1 C59_1 C60_1 -0.4(5) . . . . ? C56_1 C55_1 C60_1 C59_1 0.2(4) . . . . ? N2_1 C55_1 C60_1 C59_1 -172.8(3) . . . . ? C56_1 C55_1 C60_1 C71_1 177.2(3) . . . . ? N2_1 C55_1 C60_1 C71_1 4.2(4) . . . . ? C58_1 C59_1 C60_1 C55_1 0.3(4) . . . . ? C58_1 C59_1 C60_1 C71_1 -176.8(3) . . . . ? C55_1 C56_1 C61_1 C66_1 -70.9(8) . . . . ? C57_1 C56_1 C61_1 C66_1 111.8(8) . . . . ? C55_1 C56_1 C61_1 C62_1 114.2(8) . . . . ? C57_1 C56_1 C61_1 C62_1 -63.0(8) . . . . ? C66_1 C61_1 C62_1 C63_1 0.5(11) . . . . ? C56_1 C61_1 C62_1 C63_1 175.6(7) . . . . ? C61_1 C62_1 C63_1 C64_1 -1.4(12) . . . . ? C62_1 C63_1 C64_1 C65_1 0.5(11) . . . . ? C62_1 C63_1 C64_1 C67_1 -176.4(7) . . . . ? C63_1 C64_1 C65_1 C66_1 1.3(11) . . . . ? C67_1 C64_1 C65_1 C66_1 178.3(7) . . . . ? C64_1 C65_1 C66_1 C61_1 -2.2(11) . . . . ? C62_1 C61_1 C66_1 C65_1 1.2(11) . . . . ? C56_1 C61_1 C66_1 C65_1 -173.8(6) . . . . ? C65_1 C64_1 C67_1 C68_1 -177.7(8) . . . . ? C63_1 C64_1 C67_1 C68_1 -1.0(11) . . . . ? C65_1 C64_1 C67_1 C69_1 -56.6(11) . . . . ? C63_1 C64_1 C67_1 C69_1 120.1(9) . . . . ? C65_1 C64_1 C67_1 C70_1 60.2(9) . . . . ? C63_1 C64_1 C67_1 C70_1 -123.1(8) . . . . ? C55_1 C60_1 C71_1 C76_1 63.7(5) . . . . ? C59_1 C60_1 C71_1 C76_1 -119.4(4) . . . . ? C55_1 C60_1 C71_1 C72_1 -119.2(4) . . . . ? C59_1 C60_1 C71_1 C72_1 57.8(5) . . . . ? C76_1 C71_1 C72_1 C73_1 0.6(6) . . . . ? C60_1 C71_1 C72_1 C73_1 -176.7(4) . . . . ? C71_1 C72_1 C73_1 C74_1 -0.5(7) . . . . ? C72_1 C73_1 C74_1 C75_1 0.5(7) . . . . ? C72_1 C73_1 C74_1 C77_1 177.7(5) . . . . ? C73_1 C74_1 C75_1 C76_1 -0.8(8) . . . . ? C77_1 C74_1 C75_1 C76_1 -177.9(6) . . . . ? C74_1 C75_1 C76_1 C71_1 1.0(8) . . . . ? C72_1 C71_1 C76_1 C75_1 -0.9(7) . . . . ? C60_1 C71_1 C76_1 C75_1 176.3(4) . . . . ? C75_1 C74_1 C77_1 C78_1 -153.7(10) . . . . ? C73_1 C74_1 C77_1 C78_1 29.3(12) . . . . ? C75_1 C74_1 C77_1 C79_1 -26.0(12) . . . . ? C73_1 C74_1 C77_1 C79_1 157.1(9) . . . . ? C75_1 C74_1 C77_1 C80_1 83.0(15) . . . . ? C73_1 C74_1 C77_1 C80_1 -94.0(15) . . . . ? C10_1 C9_1 C81_1 C82_1 106.8(4) . . . . ? C7_1 C9_1 C81_1 C82_1 -73.1(5) . . . . ? C9_1 C81_1 C82_1 C83_1 -63.5(4) . . . . ? C81_1 C82_1 C83_1 C84A_1 -155.2(7) . . . . ? C81_1 C82_1 C83_1 C84_1 162.3(4) . . . . ? C82_1 C83_1 C84_1 C85_1 177.8(6) . . . . ? C83_1 C84_1 C85_1 C86_1 -62.4(11) . . . . ? C84_1 C85_1 C86_1 C87_1 -58.8(13) . . . . ? C85_1 C86_1 C87_1 C88_1 -169.1(10) . . . . ? C86_1 C87_1 C88_1 C89_1 177.9(10) . . . . ? C87_1 C88_1 C89_1 C90_1 71.8(13) . . . . ? C22_1 C21_1 C91_1 C92_1 103.0(5) . . . . ? C19_1 C21_1 C91_1 C92_1 -74.5(5) . . . . ? C21_1 C91_1 C92_1 C93_1 -60.1(4) . . . . ? C91_1 C92_1 C93_1 C94_1 -177.5(3) . . . . ? C92_1 C93_1 C94_1 C95_1 -179.6(4) . . . . ? C93_1 C94_1 C95_1 C96_1 176.2(5) . . . . ? C94_1 C95_1 C96_1 C97_1 178.7(6) . . . . ? C95_1 C96_1 C97_1 C98_1 179.9(7) . . . . ? C96_1 C97_1 C98_1 C99_1 173.1(10) . . . . ? C96_1 C97_1 C98_1 C199_1 -179.0(9) . . . . ? C97_1 C98_1 C99_1 C100_1 169.9(11) . . . . ? C29_1 C30_1 C35A_1 C36A_1 89(2) . . . . ? C31_1 C30_1 C35A_1 C36A_1 -88(2) . . . . ? C29_1 C30_1 C35A_1 C40A_1 -93(3) . . . . ? C31_1 C30_1 C35A_1 C40A_1 90(3) . . . . ? C40A_1 C35A_1 C36A_1 C37A_1 0.0 . . . . ? C30_1 C35A_1 C36A_1 C37A_1 178.2(19) . . . . ? C35A_1 C36A_1 C37A_1 C38A_1 0.0 . . . . ? C36A_1 C37A_1 C38A_1 C39A_1 0.0 . . . . ? C36A_1 C37A_1 C38A_1 C41A_1 178.8(18) . . . . ? C37A_1 C38A_1 C39A_1 C40A_1 0.0 . . . . ? C41A_1 C38A_1 C39A_1 C40A_1 -178.8(17) . . . . ? C38A_1 C39A_1 C40A_1 C35A_1 0.0 . . . . ? C36A_1 C35A_1 C40A_1 C39A_1 0.0 . . . . ? C30_1 C35A_1 C40A_1 C39A_1 -178(2) . . . . ? C37A_1 C38A_1 C41A_1 C42A_1 26(3) . . . . ? C39A_1 C38A_1 C41A_1 C42A_1 -155(3) . . . . ? C37A_1 C38A_1 C41A_1 C44A_1 -93(3) . . . . ? C39A_1 C38A_1 C41A_1 C44A_1 86(3) . . . . ? C37A_1 C38A_1 C41A_1 C43A_1 146(3) . . . . ? C39A_1 C38A_1 C41A_1 C43A_1 -35(3) . . . . ? C55_1 C56_1 C61A_1 C62A_1 69.7(15) . . . . ? C57_1 C56_1 C61A_1 C62A_1 -115.4(14) . . . . ? C55_1 C56_1 C61A_1 C66A_1 -112.2(14) . . . . ? C57_1 C56_1 C61A_1 C66A_1 62.7(15) . . . . ? C66A_1 C61A_1 C62A_1 C63A_1 -1(2) . . . . ? C56_1 C61A_1 C62A_1 C63A_1 176.7(13) . . . . ? C61A_1 C62A_1 C63A_1 C64A_1 0(2) . . . . ? C62A_1 C63A_1 C64A_1 C65A_1 2(2) . . . . ? C62A_1 C63A_1 C64A_1 C67A_1 -176.1(15) . . . . ? C63A_1 C64A_1 C65A_1 C66A_1 -3(2) . . . . ? C67A_1 C64A_1 C65A_1 C66A_1 175.8(16) . . . . ? C64A_1 C65A_1 C66A_1 C61A_1 1(2) . . . . ? C62A_1 C61A_1 C66A_1 C65A_1 1(2) . . . . ? C56_1 C61A_1 C66A_1 C65A_1 -177.1(15) . . . . ? C65A_1 C64A_1 C67A_1 C69A_1 171(2) . . . . ? C63A_1 C64A_1 C67A_1 C69A_1 -11(3) . . . . ? C65A_1 C64A_1 C67A_1 C68A_1 50(3) . . . . ? C63A_1 C64A_1 C67A_1 C68A_1 -132(2) . . . . ? C65A_1 C64A_1 C67A_1 C70A_1 -65(2) . . . . ? C63A_1 C64A_1 C67A_1 C70A_1 113(2) . . . . ? C82_1 C83_1 C84A_1 C85A_1 165.6(13) . . . . ? C83_1 C84A_1 C85A_1 C86A_1 164.7(16) . . . . ? C84A_1 C85A_1 C86A_1 C87A_1 64(3) . . . . ? C85A_1 C86A_1 C87A_1 C88A_1 57(4) . . . . ? C86A_1 C87A_1 C88A_1 C89A_1 -175(3) . . . . ? C87A_1 C88A_1 C89A_1 C90A_1 -166(4) . . . . ? C97_1 C98_1 C199_1 C200_1 -48(2) . . . . ? C18_2 C1_2 C2_2 C3_2 4.3(14) . . . . ? C1_2 C2_2 C3_2 C4_2 -4.4(16) . . . . ? C2_2 C3_2 C4_2 C5_2 2.7(15) . . . . ? C3_2 C4_2 C5_2 C18_2 -0.7(11) . . . . ? C3_2 C4_2 C5_2 C6_2 176.6(7) . . . . ? C18_2 C5_2 C6_2 C11_2 -1.3(8) . . . . ? C4_2 C5_2 C6_2 C11_2 -178.4(6) . . . . ? C18_2 C5_2 C6_2 C7_2 178.0(6) . . . . ? C4_2 C5_2 C6_2 C7_2 0.8(9) . . . . ? C11_2 C6_2 C7_2 C8_2 0.4(9) . . . . ? C5_2 C6_2 C7_2 C8_2 -178.9(6) . . . . ? C6_2 C7_2 C8_2 C9_2 1.4(10) . . . . ? C7_2 C8_2 C9_2 C10_2 -2.3(10) . . . . ? C8_2 C9_2 C10_2 C11_2 1.4(10) . . . . ? C7_2 C6_2 C11_2 C10_2 -1.2(8) . . . . ? C5_2 C6_2 C11_2 C10_2 178.1(5) . . . . ? C7_2 C6_2 C11_2 C12_2 178.9(5) . . . . ? C5_2 C6_2 C11_2 C12_2 -1.8(8) . . . . ? C9_2 C10_2 C11_2 C6_2 0.3(9) . . . . ? C9_2 C10_2 C11_2 C12_2 -179.8(6) . . . . ? C6_2 C11_2 C12_2 C13_2 -178.2(6) . . . . ? C10_2 C11_2 C12_2 C13_2 1.9(9) . . . . ? C6_2 C11_2 C12_2 C17_2 3.6(8) . . . . ? C10_2 C11_2 C12_2 C17_2 -176.3(6) . . . . ? C17_2 C12_2 C13_2 C14_2 0.9(10) . . . . ? C11_2 C12_2 C13_2 C14_2 -177.3(6) . . . . ? C12_2 C13_2 C14_2 C15_2 0.0(10) . . . . ? C13_2 C14_2 C15_2 C16_2 -0.9(15) . . . . ? C14_2 C15_2 C16_2 C17_2 0.7(16) . . . . ? C15_2 C16_2 C17_2 C12_2 0.3(12) . . . . ? C15_2 C16_2 C17_2 C18_2 179.8(8) . . . . ? C13_2 C12_2 C17_2 C16_2 -1.1(10) . . . . ? C11_2 C12_2 C17_2 C16_2 177.1(6) . . . . ? C13_2 C12_2 C17_2 C18_2 179.4(6) . . . . ? C11_2 C12_2 C17_2 C18_2 -2.3(9) . . . . ? C4_2 C5_2 C18_2 C17_2 179.8(6) . . . . ? C6_2 C5_2 C18_2 C17_2 2.5(9) . . . . ? C4_2 C5_2 C18_2 C1_2 0.7(9) . . . . ? C6_2 C5_2 C18_2 C1_2 -176.6(5) . . . . ? C16_2 C17_2 C18_2 C5_2 179.8(6) . . . . ? C12_2 C17_2 C18_2 C5_2 -0.7(10) . . . . ? C16_2 C17_2 C18_2 C1_2 -1.1(10) . . . . ? C12_2 C17_2 C18_2 C1_2 178.4(6) . . . . ? C2_2 C1_2 C18_2 C5_2 -2.3(10) . . . . ? C2_2 C1_2 C18_2 C17_2 178.6(7) . . . . ? C7_101 C2_101 C3_101 C4_101 0.0 . . . . ? C1_101 C2_101 C3_101 C4_101 177.6(12) . . . . ? C2_101 C3_101 C4_101 C5_101 0.0 . . . . ? C3_101 C4_101 C5_101 C6_101 0.0 . . . . ? C4_101 C5_101 C6_101 C7_101 0.0 . . . . ? C5_101 C6_101 C7_101 C2_101 0.0 . . . . ? C3_101 C2_101 C7_101 C6_101 0.0 . . . . ? C1_101 C2_101 C7_101 C6_101 -177.5(12) . . . . ? C7_102 C2_102 C3_102 C4_102 0.0 . . . . ? C1_102 C2_102 C3_102 C4_102 -174(3) . . . . ? C2_102 C3_102 C4_102 C5_102 0.0 . . . . ? C3_102 C4_102 C5_102 C6_102 0.0 . . . . ? C4_102 C5_102 C6_102 C7_102 0.0 . . . . ? C5_102 C6_102 C7_102 C2_102 0.0 . . . . ? C3_102 C2_102 C7_102 C6_102 0.0 . . . . ? C1_102 C2_102 C7_102 C6_102 174(3) . . . . ? C1_103 C2_103 C3_103 C4_103 178.5(9) . . . . ? C7_103 C2_103 C3_103 C4_103 -0.6(12) . . . . ? C2_103 C3_103 C4_103 C5_103 0.1(14) . . . . ? C3_103 C4_103 C5_103 C6_103 1.1(13) . . . . ? C4_103 C5_103 C6_103 C7_103 -1.9(10) . . . . ? C5_103 C6_103 C7_103 C2_103 1.4(10) . . . . ? C3_103 C2_103 C7_103 C6_103 -0.1(9) . . . . ? C1_103 C2_103 C7_103 C6_103 -179.3(7) . . . . ? C7_104 C2_104 C3_104 C4_104 0.0 . . . . ? C1_104 C2_104 C3_104 C4_104 -177(3) . . . . ? C2_104 C3_104 C4_104 C5_104 0.0 . . . . ? C3_104 C4_104 C5_104 C6_104 0.0 . . . . ? C4_104 C5_104 C6_104 C7_104 0.0 . . . . ? C5_104 C6_104 C7_104 C2_104 0.0 . . . . ? C3_104 C2_104 C7_104 C6_104 0.0 . . . . ? C1_104 C2_104 C7_104 C6_104 177(3) . . . . ?