#------------------------------------------------------------------------------ #$Date: 2026-05-29 00:30:35 +0100 (Fri, 29 May 2026) $ #$Revision: 306114 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/72/1577299.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_1577299 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 'C100 H106 N2 O4' _chemical_formula_sum 'C100 H106 N2 O4' _chemical_formula_weight 1399.87 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 79.76(5) _cell_angle_beta 83.11(2) _cell_angle_gamma 79.64(2) _cell_formula_units_Z 4 _cell_length_a 12.751(11) _cell_length_b 20.811(17) _cell_length_c 31.27(2) _cell_measurement_reflns_used 5225 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.154 _cell_measurement_theta_min 0.579 _cell_volume 7999(11) _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 0.986 _diffrn_measured_fraction_theta_max 0.978 _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 0.0843 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 33209 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 21.835 _diffrn_reflns_theta_max 23.154 _diffrn_reflns_theta_min 0.579 _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 1.162 _exptl_crystal_description plate _exptl_crystal_F_000 3008 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.515 _refine_diff_density_min -0.367 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.382 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1910 _refine_ls_number_reflns 33209 _refine_ls_number_restraints 4076 _refine_ls_restrained_S_all 1.325 _refine_ls_R_factor_all 0.3491 _refine_ls_R_factor_gt 0.2166 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5555 _refine_ls_wR_factor_ref 0.6259 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9367 _reflns_number_total 33209 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02467j2.cif _cod_data_source_block SiSoCDI-OeOe27_a_tw _cod_original_cell_volume 8000(11) _cod_database_code 1577299 _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 .\SiSoCDI-OeOe27_a.res in P-1 SiSoCDI-OeOe27_a_tw.res created by SHELXL-2019/3 at 08:15:27 on 20-Sep-2023 REM Old TITL SiSoCDI-OeOe27 in P-1 REM SHELXT solution in P-1: R1 0.535, Rweak 0.040, Alpha 0.303 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C149 N39 O15 CELL 0.61989 12.7510 20.8110 31.2710 79.760 83.115 79.642 ZERR 4 0.0110 0.0170 0.0230 0.048 0.022 0.023 LATT 1 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 400 424 8 16 REM CGLS 10 REM LIST 6 L.S. 10 LIST 4 ACTA BOND $H CONF TEMP -173.15 SIZE 0.1 0.1 0.02 REM orange plate FMAP 2 PLAN 100 REM constraints and restraints SAME_CDI O1 > O4 N1 N2 C1 > C100 RIGU_CDI O1 > O4 N1 N2 C1 > C100 DELU_CDI O1 > O4 N1 N2 C1 > C100 ISOR_CDI O1 > O4 N1 N2 C1 > C100 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 end constraints and restraints WGHT 0.250000 BASF 0.35183 FVAR 3.78584 RESI 1 CDI O1 4 0.479700 1.042771 0.610803 11.00000 0.10050 0.24173 = 0.13529 0.12084 -0.03504 -0.06843 O2 4 0.185930 0.957466 0.675853 11.00000 0.09686 0.27816 = 0.13122 0.12403 -0.04343 -0.07341 O3 4 0.687570 0.624160 0.927834 11.00000 0.10317 0.23225 = 0.10996 0.09157 -0.02704 -0.05879 O4 4 0.984942 0.698654 0.856586 11.00000 0.09069 0.24485 = 0.12765 0.10201 -0.01534 -0.05059 N1 3 0.334170 0.998350 0.642610 11.00000 0.08642 0.22331 = 0.12386 0.09693 -0.03539 -0.05275 N2 3 0.837421 0.663378 0.892920 11.00000 0.09390 0.21144 = 0.11620 0.10153 -0.03525 -0.05500 C1 1 0.611843 0.959853 0.670322 11.00000 0.09761 0.18239 = 0.13408 0.08413 -0.03925 -0.04791 AFIX 43 H1 2 0.642429 0.990219 0.648082 11.00000 -1.20000 AFIX 0 C2 1 0.507687 0.957862 0.672063 11.00000 0.09497 0.19293 = 0.13133 0.08571 -0.04543 -0.05907 C3 1 0.458944 0.914190 0.705534 11.00000 0.09909 0.17921 = 0.12198 0.07030 -0.04175 -0.05452 C4 1 0.522954 0.870420 0.735599 11.00000 0.09317 0.16296 = 0.10910 0.06009 -0.02942 -0.03848 C5 1 0.350594 0.911577 0.706878 11.00000 0.08826 0.20904 = 0.13256 0.08756 -0.02860 -0.04021 C6 1 0.303622 0.868921 0.739356 11.00000 0.08874 0.25655 = 0.14335 0.11709 -0.03227 -0.05247 AFIX 43 H6 2 0.228495 0.869927 0.740895 11.00000 -1.20000 AFIX 0 C7 1 0.363188 0.823704 0.770480 11.00000 0.08848 0.18594 = 0.12644 0.07959 -0.03108 -0.04287 C8 1 0.474618 0.825206 0.768940 11.00000 0.09788 0.20835 = 0.12739 0.08949 -0.04429 -0.06491 C9 1 0.316359 0.777802 0.804110 11.00000 0.09506 0.20143 = 0.13024 0.08378 -0.03787 -0.05372 C10 1 0.381974 0.734964 0.832374 11.00000 0.09759 0.20958 = 0.16749 0.11284 -0.04121 -0.06039 AFIX 43 H10 2 0.351545 0.702818 0.853279 11.00000 -1.20000 AFIX 0 C11 1 0.492012 0.736821 0.831581 11.00000 0.09032 0.22052 = 0.12074 0.09676 -0.03151 -0.06774 C12 1 0.537477 0.781850 0.799412 11.00000 0.09542 0.17195 = 0.11221 0.07297 -0.02980 -0.05298 C13 1 0.557263 0.693407 0.862694 11.00000 0.09456 0.20416 = 0.10091 0.08625 -0.02396 -0.05537 AFIX 43 H13 2 0.526752 0.661891 0.884089 11.00000 -1.20000 AFIX 0 C14 1 0.663736 0.697657 0.861376 11.00000 0.08641 0.17651 = 0.12278 0.07757 -0.03694 -0.03615 C15 1 0.711478 0.741469 0.827544 11.00000 0.08781 0.19441 = 0.10399 0.06640 -0.02319 -0.05086 C16 1 0.648406 0.784640 0.797498 11.00000 0.08706 0.20602 = 0.12681 0.09018 -0.03208 -0.05208 C17 1 0.820695 0.743826 0.825529 11.00000 0.09148 0.17946 = 0.13516 0.07205 -0.03490 -0.04495 C18 1 0.866828 0.788052 0.794813 11.00000 0.09547 0.19080 = 0.14297 0.08567 -0.04067 -0.05351 AFIX 43 H18 2 0.941671 0.787840 0.793694 11.00000 -1.20000 AFIX 0 C19 1 0.805360 0.834812 0.764197 11.00000 0.07809 0.20894 = 0.11577 0.08082 -0.02623 -0.03970 C20 1 0.697256 0.829393 0.764363 11.00000 0.09031 0.21237 = 0.11637 0.08480 -0.03282 -0.05131 C21 1 0.854991 0.881652 0.730562 11.00000 0.07589 0.20965 = 0.14265 0.09188 -0.02930 -0.04433 C22 1 0.789231 0.921378 0.701577 11.00000 0.09279 0.21726 = 0.13623 0.10393 -0.03941 -0.06068 AFIX 43 H22 2 0.819135 0.953558 0.680514 11.00000 -1.20000 AFIX 0 C23 1 0.679369 0.917707 0.700886 11.00000 0.08637 0.21598 = 0.12413 0.09167 -0.03417 -0.04953 C24 1 0.631914 0.873897 0.734362 11.00000 0.08371 0.19926 = 0.11842 0.07995 -0.03084 -0.04177 C25 1 0.443257 1.004340 0.639769 11.00000 0.08493 0.19781 = 0.10827 0.07511 -0.02094 -0.04243 C26 1 0.282535 0.956910 0.675754 11.00000 0.08559 0.20103 = 0.12351 0.07618 -0.03149 -0.04965 C27 1 0.727973 0.658680 0.897253 11.00000 0.09056 0.19680 = 0.12420 0.09346 -0.02965 -0.04936 C28 1 0.890110 0.698531 0.856812 11.00000 0.09184 0.21286 = 0.10859 0.08708 -0.02575 -0.05676 C29 1 0.265747 1.047146 0.613503 11.00000 0.07231 0.21428 = 0.13324 0.08996 -0.03121 -0.05252 C30 1 0.253175 1.034798 0.572628 11.00000 0.10990 0.20418 = 0.12952 0.09840 -0.04209 -0.06007 C31 1 0.184333 1.085893 0.545992 11.00000 0.08504 0.20207 = 0.14574 0.09429 -0.03709 -0.05553 AFIX 43 H31 2 0.167477 1.079063 0.518531 11.00000 -1.20000 AFIX 0 C32 1 0.144038 1.144424 0.561391 11.00000 0.09675 0.21436 = 0.14096 0.08727 -0.04340 -0.04202 AFIX 43 H32 2 0.102603 1.178668 0.543220 11.00000 -1.20000 AFIX 0 C33 1 0.161251 1.155355 0.601913 11.00000 0.10465 0.21662 = 0.13030 0.09460 -0.03760 -0.05154 AFIX 43 H33 2 0.129205 1.195511 0.611909 11.00000 -1.20000 AFIX 0 C34 1 0.226058 1.107019 0.628118 11.00000 0.08489 0.21816 = 0.12080 0.09139 -0.02712 -0.05279 C35 1 0.303340 0.973870 0.553013 11.00000 0.10049 0.20422 = 0.11839 0.09926 -0.03886 -0.05286 C36 1 0.301492 0.910731 0.575945 11.00000 0.10123 0.21140 = 0.12059 0.09720 -0.04331 -0.05150 AFIX 43 H36 2 0.265906 0.904842 0.604505 11.00000 -1.20000 AFIX 0 C37 1 0.351896 0.855394 0.557227 11.00000 0.12659 0.20132 = 0.13148 0.10849 -0.03053 -0.04923 AFIX 43 H37 2 0.341798 0.812207 0.571120 11.00000 -1.20000 AFIX 0 C38 1 0.418492 0.864143 0.517196 11.00000 0.08895 0.24153 = 0.13279 0.10912 -0.03580 -0.04539 C39 1 0.415686 0.928098 0.495122 11.00000 0.09317 0.25218 = 0.10230 0.11683 -0.02301 -0.04668 AFIX 43 H39 2 0.451269 0.934949 0.466604 11.00000 -1.20000 AFIX 0 C40 1 0.362924 0.982336 0.513120 11.00000 0.06783 0.23531 = 0.14256 0.11375 -0.02843 -0.05024 AFIX 43 H40 2 0.367623 1.025696 0.497992 11.00000 -1.20000 AFIX 0 C41 1 0.484280 0.805128 0.497754 11.00000 0.12934 0.24841 = 0.12566 0.10251 -0.03043 -0.04336 C42 1 0.488002 0.741952 0.529708 11.00000 0.18884 0.24725 = 0.15697 0.11448 -0.06337 -0.05167 AFIX 33 H42A 2 0.513802 0.747932 0.556799 11.00000 -1.50000 H42B 2 0.416059 0.730186 0.535942 11.00000 -1.50000 H42C 2 0.536576 0.706474 0.517254 11.00000 -1.50000 AFIX 0 C43 1 0.601707 0.819269 0.487125 11.00000 0.10728 0.24570 = 0.22860 0.06063 -0.03692 -0.03607 AFIX 33 H43A 2 0.630280 0.823552 0.514031 11.00000 -1.50000 H43B 2 0.646091 0.782649 0.474324 11.00000 -1.50000 H43C 2 0.602371 0.860473 0.466358 11.00000 -1.50000 AFIX 0 C44 1 0.445353 0.799136 0.455554 11.00000 0.14486 0.28038 = 0.13339 0.10031 -0.04330 -0.05973 AFIX 33 H44A 2 0.444109 0.841295 0.435658 11.00000 -1.50000 H44B 2 0.493493 0.764239 0.442345 11.00000 -1.50000 H44C 2 0.372976 0.787952 0.461033 11.00000 -1.50000 AFIX 0 C45 1 0.251767 1.119559 0.670543 11.00000 0.09827 0.22552 = 0.12446 0.09291 -0.03890 -0.04390 C46 1 0.340518 1.150256 0.671502 11.00000 0.11952 0.26690 = 0.13904 0.07320 -0.03464 -0.07683 AFIX 43 H46 2 0.382661 1.161266 0.644902 11.00000 -1.20000 AFIX 0 C47 1 0.368418 1.164632 0.707664 11.00000 0.14036 0.23687 = 0.14946 0.08892 -0.04813 -0.07479 AFIX 43 H47 2 0.425961 1.188648 0.705759 11.00000 -1.20000 AFIX 0 C48 1 0.316471 1.145806 0.748112 11.00000 0.12291 0.23953 = 0.13899 0.07016 -0.04608 -0.04712 C49 1 0.228538 1.112942 0.748247 11.00000 0.15968 0.28847 = 0.12905 0.07943 -0.03316 -0.10412 AFIX 43 H49 2 0.191420 1.097716 0.775295 11.00000 -1.20000 AFIX 0 C50 1 0.196396 1.102789 0.711171 11.00000 0.13955 0.29958 = 0.11952 0.09302 -0.03885 -0.09660 AFIX 43 H50 2 0.133733 1.083503 0.712521 11.00000 -1.20000 AFIX 0 C51 1 0.351467 1.156327 0.790548 11.00000 0.19663 0.21382 = 0.16843 0.03179 -0.05658 -0.05465 C52 1 0.471744 1.161680 0.785355 11.00000 0.26352 0.55820 = 0.20212 0.06773 -0.09876 -0.22188 AFIX 33 H52A 2 0.513718 1.120631 0.777256 11.00000 -1.50000 H52B 2 0.484850 1.198926 0.762504 11.00000 -1.50000 H52C 2 0.492970 1.168879 0.813011 11.00000 -1.50000 AFIX 0 C53 1 0.300325 1.219274 0.802310 11.00000 0.60492 0.37041 = 0.48080 -0.16675 -0.38565 0.21180 AFIX 33 H53A 2 0.307746 1.254300 0.777199 11.00000 -1.50000 H53B 2 0.224217 1.218009 0.811070 11.00000 -1.50000 H53C 2 0.334287 1.228254 0.826649 11.00000 -1.50000 AFIX 0 C54 1 0.347980 1.097297 0.824911 11.00000 0.37796 0.37722 = 0.14012 0.11206 -0.10769 -0.18388 AFIX 33 H54A 2 0.385001 1.057736 0.813213 11.00000 -1.50000 H54B 2 0.383354 1.102720 0.849889 11.00000 -1.50000 H54C 2 0.273283 1.092475 0.834310 11.00000 -1.50000 AFIX 0 C55 1 0.894414 0.645291 0.932068 11.00000 0.07725 0.20604 = 0.10465 0.07719 -0.01662 -0.05659 C56 1 0.960221 0.583295 0.938669 11.00000 0.10143 0.19791 = 0.08651 0.08689 -0.03247 -0.05282 C57 1 1.031928 0.574783 0.973096 11.00000 0.11935 0.21157 = 0.09392 0.07240 -0.03418 -0.07149 AFIX 43 H57 2 1.079465 0.534337 0.979602 11.00000 -1.20000 AFIX 0 C58 1 1.030161 0.627940 0.997074 11.00000 0.09570 0.18770 = 0.10101 0.07595 -0.02838 -0.05530 AFIX 43 H58 2 1.076496 0.622443 1.019544 11.00000 -1.20000 AFIX 0 C59 1 0.963580 0.685146 0.987912 11.00000 0.08521 0.20601 = 0.11905 0.08356 -0.03263 -0.04373 AFIX 43 H59 2 0.965475 0.719047 1.004397 11.00000 -1.20000 AFIX 0 C60 1 0.891461 0.698672 0.955869 11.00000 0.08633 0.19834 = 0.11144 0.08075 -0.02550 -0.05781 C61 1 0.961126 0.525818 0.915084 11.00000 0.09741 0.19442 = 0.09150 0.08475 -0.03761 -0.04549 C62 1 1.049754 0.502355 0.891463 11.00000 0.10456 0.21632 = 0.10968 0.07398 -0.03482 -0.03534 AFIX 43 H62 2 1.110826 0.523662 0.888207 11.00000 -1.20000 AFIX 0 C63 1 1.053474 0.447318 0.871691 11.00000 0.12377 0.21328 = 0.11288 0.06776 -0.04564 -0.02574 AFIX 43 H63 2 1.115946 0.430119 0.854896 11.00000 -1.20000 AFIX 0 C64 1 0.962073 0.418677 0.877564 11.00000 0.14522 0.21990 = 0.11022 0.08165 -0.07015 -0.03397 C65 1 0.870423 0.441891 0.899239 11.00000 0.12397 0.20478 = 0.13580 0.09449 -0.05943 -0.06778 AFIX 43 H65 2 0.808497 0.421802 0.900852 11.00000 -1.20000 AFIX 0 C66 1 0.868834 0.497736 0.919813 11.00000 0.10842 0.21246 = 0.10894 0.08624 -0.04410 -0.05884 AFIX 43 H66 2 0.806238 0.515358 0.936360 11.00000 -1.20000 AFIX 0 C67 1 0.964327 0.355149 0.857931 11.00000 0.21186 0.23954 = 0.10380 0.07610 -0.06943 -0.06906 C68 1 1.001046 0.293746 0.889108 11.00000 0.20360 0.21954 = 0.15941 0.07571 -0.05421 -0.06906 AFIX 33 H68A 2 1.071751 0.295792 0.897601 11.00000 -1.50000 H68B 2 0.949921 0.290540 0.915122 11.00000 -1.50000 H68C 2 1.005435 0.254827 0.874951 11.00000 -1.50000 AFIX 0 C69 1 1.043716 0.351524 0.815570 11.00000 0.44819 0.25356 = 0.19317 0.03425 0.08157 -0.11394 AFIX 33 H69A 2 1.023885 0.390562 0.793737 11.00000 -1.50000 H69B 2 1.116859 0.350291 0.822748 11.00000 -1.50000 H69C 2 1.039891 0.311460 0.803820 11.00000 -1.50000 AFIX 0 C70 1 0.854117 0.352303 0.844545 11.00000 0.24358 0.33426 = 0.35895 -0.12112 -0.18432 0.03826 AFIX 33 H70A 2 0.830487 0.392467 0.824203 11.00000 -1.50000 H70B 2 0.858336 0.313452 0.830336 11.00000 -1.50000 H70C 2 0.802822 0.349165 0.870507 11.00000 -1.50000 AFIX 0 C71 1 0.820577 0.760635 0.943316 11.00000 0.10574 0.20873 = 0.12093 0.09377 -0.04053 -0.04819 C72 1 0.856992 0.815056 0.920114 11.00000 0.11291 0.21494 = 0.13167 0.09104 -0.03087 -0.05832 AFIX 43 H72 2 0.932022 0.814583 0.914678 11.00000 -1.20000 AFIX 0 C73 1 0.786593 0.872524 0.903755 11.00000 0.13309 0.18453 = 0.15498 0.06308 -0.03322 -0.05412 AFIX 43 H73 2 0.814034 0.908796 0.885891 11.00000 -1.20000 AFIX 0 C74 1 0.675588 0.875386 0.914218 11.00000 0.12256 0.22144 = 0.16377 0.09936 -0.05151 -0.04803 C75 1 0.638762 0.821604 0.941255 11.00000 0.11817 0.20634 = 0.16858 0.07825 -0.02913 -0.03652 AFIX 43 H75 2 0.564884 0.823936 0.950991 11.00000 -1.20000 AFIX 0 C76 1 0.710087 0.764961 0.953818 11.00000 0.09849 0.21357 = 0.12883 0.08953 -0.03599 -0.04599 AFIX 43 H76 2 0.683044 0.727486 0.970229 11.00000 -1.20000 AFIX 0 C77 1 0.595470 0.935293 0.896009 11.00000 0.16816 0.17992 = 0.17305 0.05103 -0.06153 -0.03157 C78 1 0.512567 0.911298 0.870983 11.00000 0.18640 0.22296 = 0.32438 0.03913 -0.15424 -0.01150 AFIX 33 H78A 2 0.550412 0.891888 0.845954 11.00000 -1.50000 H78B 2 0.477092 0.878024 0.890778 11.00000 -1.50000 H78C 2 0.458880 0.949129 0.860726 11.00000 -1.50000 AFIX 0 C79 1 0.648098 0.986201 0.864641 11.00000 0.23865 0.21881 = 0.20067 0.10331 -0.06276 -0.05985 AFIX 33 H79A 2 0.690083 0.965401 0.840908 11.00000 -1.50000 H79B 2 0.593066 1.021766 0.852557 11.00000 -1.50000 H79C 2 0.695428 1.004598 0.880025 11.00000 -1.50000 AFIX 0 C80 1 0.530281 0.963580 0.932943 11.00000 0.29899 0.27816 = 0.14431 0.08093 -0.04314 0.05040 AFIX 33 H80A 2 0.497652 0.928779 0.952459 11.00000 -1.50000 H80B 2 0.576275 0.981726 0.949101 11.00000 -1.50000 H80C 2 0.473913 0.998895 0.921633 11.00000 -1.50000 AFIX 0 C81 1 0.197410 0.777261 0.810706 11.00000 0.08872 0.29473 = 0.16935 0.13272 -0.03431 -0.06804 AFIX 23 H81A 2 0.163642 0.803194 0.784747 11.00000 -1.20000 H81B 2 0.184159 0.731181 0.813596 11.00000 -1.20000 AFIX 0 C82 1 0.146710 0.805836 0.850626 11.00000 0.08460 0.41098 = 0.30404 0.01218 0.01118 -0.08452 AFIX 23 H82A 2 0.068710 0.816974 0.847948 11.00000 -1.20000 H82B 2 0.157142 0.770187 0.876044 11.00000 -1.20000 AFIX 0 C83 1 0.181260 0.864130 0.861268 11.00000 0.11937 0.37087 = 0.21439 0.07334 -0.03373 -0.07343 AFIX 23 H83A 2 0.178291 0.898355 0.834843 11.00000 -1.20000 H83B 2 0.257325 0.851613 0.867324 11.00000 -1.20000 AFIX 0 C84 1 0.122414 0.895235 0.898165 11.00000 0.11064 0.40611 = 0.23087 0.05355 -0.02830 -0.07402 AFIX 23 H84A 2 0.109929 0.860300 0.923298 11.00000 -1.20000 H84B 2 0.051793 0.919079 0.889524 11.00000 -1.20000 AFIX 0 C85 1 0.183280 0.943084 0.911801 11.00000 0.22499 0.52830 = 0.38400 -0.08400 0.02252 -0.15675 AFIX 23 H85A 2 0.189127 0.981255 0.888223 11.00000 -1.20000 H85B 2 0.256286 0.920950 0.918448 11.00000 -1.20000 AFIX 0 C86 1 0.120076 0.965792 0.952148 11.00000 0.18300 0.60669 = 0.38152 -0.10881 0.01733 -0.17976 AFIX 23 H86A 2 0.105468 0.926354 0.973360 11.00000 -1.20000 H86B 2 0.050316 0.991609 0.943912 11.00000 -1.20000 AFIX 0 C87 1 0.176602 1.008295 0.974513 11.00000 0.30830 0.49952 = 0.33376 -0.01009 -0.05726 -0.18230 AFIX 23 H87A 2 0.139215 1.013644 1.003603 11.00000 -1.20000 H87B 2 0.251471 0.986856 0.978350 11.00000 -1.20000 AFIX 0 C88 1 0.174316 1.075781 0.945319 11.00000 0.64093 0.39657 = 0.24474 -0.09653 -0.04113 -0.04534 AFIX 23 H88A 2 0.220781 1.070675 0.918007 11.00000 -1.20000 H88B 2 0.100406 1.093288 0.937538 11.00000 -1.20000 AFIX 0 C89 1 0.212303 1.123758 0.968143 11.00000 0.74995 0.43730 = 0.18489 -0.11734 0.05578 -0.13789 AFIX 23 H89A 2 0.150381 1.158229 0.974010 11.00000 -1.20000 H89B 2 0.234139 1.099719 0.996779 11.00000 -1.20000 AFIX 0 C90 1 0.302512 1.158029 0.945907 11.00000 0.91206 0.30728 = 0.16238 0.04489 0.02112 -0.17448 AFIX 33 H90A 2 0.318742 1.187668 0.964429 11.00000 -1.50000 H90B 2 0.365996 1.125029 0.940809 11.00000 -1.50000 H90C 2 0.281837 1.183820 0.917931 11.00000 -1.50000 AFIX 0 C91 1 0.970040 0.890262 0.730509 11.00000 0.08221 0.30706 = 0.13094 0.12254 -0.03302 -0.07480 AFIX 23 H91A 2 1.015878 0.846259 0.732495 11.00000 -1.20000 H91B 2 0.991926 0.916969 0.702456 11.00000 -1.20000 AFIX 0 C92 1 0.988627 0.922725 0.766673 11.00000 0.13770 0.28741 = 0.18406 0.11830 -0.06226 -0.10392 AFIX 23 H92A 2 0.964997 0.896541 0.794664 11.00000 -1.20000 H92B 2 1.066462 0.922386 0.766329 11.00000 -1.20000 AFIX 0 C93 1 0.932975 0.991247 0.764799 11.00000 0.16451 0.26547 = 0.25129 0.11922 -0.10751 -0.10935 AFIX 23 H93A 2 0.855016 0.991355 0.765950 11.00000 -1.20000 H93B 2 0.955028 1.017036 0.736414 11.00000 -1.20000 AFIX 0 C94 1 0.953877 1.025694 0.801038 11.00000 0.10273 0.30605 = 0.16026 0.11206 -0.03156 -0.07153 AFIX 23 H94A 2 0.929413 1.000057 0.829107 11.00000 -1.20000 H94B 2 1.032358 1.022736 0.800573 11.00000 -1.20000 AFIX 0 C95 1 0.904491 1.097004 0.801166 11.00000 0.26061 0.33894 = 0.41678 -0.00213 -0.13264 -0.03400 AFIX 23 H95A 2 0.825737 1.100226 0.802831 11.00000 -1.20000 H95B 2 0.927239 1.122956 0.772946 11.00000 -1.20000 AFIX 0 C96 1 0.931608 1.129503 0.838104 11.00000 0.24821 0.35726 = 0.40567 0.00700 -0.07830 -0.12929 AFIX 23 H96A 2 1.008498 1.114562 0.842153 11.00000 -1.20000 H96B 2 0.921775 1.177926 0.828197 11.00000 -1.20000 AFIX 0 C97 1 0.869424 1.116992 0.881967 11.00000 0.31680 0.24802 = 0.36663 0.09650 -0.12036 -0.10970 AFIX 23 H97A 2 0.902893 1.135128 0.903194 11.00000 -1.20000 H97B 2 0.876257 1.068563 0.891504 11.00000 -1.20000 AFIX 0 C98 1 0.750854 1.146155 0.883882 11.00000 0.33073 0.30106 = 0.43603 -0.07588 -0.01617 -0.06924 AFIX 23 H98A 2 0.717893 1.131540 0.860931 11.00000 -1.20000 H98B 2 0.743164 1.195020 0.877603 11.00000 -1.20000 AFIX 0 C99 1 0.690865 1.125871 0.928028 11.00000 0.45469 0.46362 = 0.38373 -0.16174 -0.00519 -0.16628 AFIX 23 H99A 2 0.717791 1.144908 0.950612 11.00000 -1.20000 H99B 2 0.704604 1.077077 0.935933 11.00000 -1.20000 AFIX 0 C100 1 0.567724 1.150192 0.927057 11.00000 0.45099 0.37716 = 0.43665 -0.15310 0.10203 -0.12210 AFIX 33 H10A 2 0.531315 1.136488 0.955785 11.00000 -1.50000 H10B 2 0.553909 1.198552 0.919721 11.00000 -1.50000 H10C 2 0.540735 1.130785 0.905056 11.00000 -1.50000 AFIX 0 RESI 2 CDI O1 4 0.571822 0.454565 0.888647 11.00000 0.10025 0.21363 = 0.13019 0.09587 -0.03305 -0.04782 O2 4 0.264778 0.540118 0.823285 11.00000 0.09170 0.22587 = 0.13110 0.09422 -0.03142 -0.04567 O3 4 0.724379 0.874980 0.571124 11.00000 0.09857 0.24098 = 0.13054 0.10264 -0.02857 -0.05414 O4 4 1.022987 0.796741 0.642940 11.00000 0.09638 0.24155 = 0.12785 0.10532 -0.03297 -0.06629 N1 3 0.416093 0.499659 0.857151 11.00000 0.08850 0.21586 = 0.11547 0.08968 -0.02905 -0.05947 N2 3 0.876739 0.832060 0.606245 11.00000 0.09745 0.20006 = 0.12113 0.09128 -0.03204 -0.04925 C1 1 0.692032 0.536972 0.829429 11.00000 0.08845 0.18993 = 0.12297 0.07070 -0.01973 -0.04438 AFIX 43 H1 2 0.725708 0.507744 0.852579 11.00000 -1.20000 AFIX 0 C2 1 0.587625 0.539249 0.827062 11.00000 0.09209 0.19192 = 0.13408 0.07114 -0.02747 -0.05743 C3 1 0.531825 0.582807 0.794484 11.00000 0.09054 0.19164 = 0.12083 0.06061 -0.02524 -0.04909 C4 1 0.590405 0.623414 0.762482 11.00000 0.08005 0.19886 = 0.13142 0.07322 -0.01702 -0.03639 C5 1 0.422288 0.585189 0.792237 11.00000 0.08933 0.18294 = 0.11929 0.07137 -0.02187 -0.03677 C6 1 0.370375 0.629933 0.760186 11.00000 0.09610 0.26800 = 0.14307 0.11867 -0.03939 -0.06891 AFIX 43 H6 2 0.295546 0.631863 0.759599 11.00000 -1.20000 AFIX 0 C7 1 0.423887 0.672920 0.728261 11.00000 0.08765 0.21190 = 0.10735 0.07919 -0.02509 -0.04756 C8 1 0.534523 0.671930 0.729787 11.00000 0.08043 0.20082 = 0.11718 0.06481 -0.02013 -0.04324 C9 1 0.369642 0.718842 0.694370 11.00000 0.08798 0.28464 = 0.14058 0.11905 -0.04276 -0.07284 C10 1 0.426974 0.761564 0.666035 11.00000 0.08455 0.21535 = 0.13608 0.09762 -0.02471 -0.03422 AFIX 43 H10 2 0.390080 0.793773 0.645130 11.00000 -1.20000 AFIX 0 C11 1 0.536427 0.759448 0.666797 11.00000 0.08198 0.18583 = 0.13015 0.06936 -0.03269 -0.04101 C12 1 0.590579 0.714996 0.699811 11.00000 0.09096 0.18378 = 0.13913 0.08600 -0.04148 -0.04722 C13 1 0.597398 0.801423 0.637034 11.00000 0.09093 0.18533 = 0.13875 0.08294 -0.03116 -0.03661 AFIX 43 H13 2 0.562248 0.831966 0.614824 11.00000 -1.20000 AFIX 0 C14 1 0.704464 0.799873 0.638894 11.00000 0.09046 0.20027 = 0.14111 0.08905 -0.03579 -0.05055 C15 1 0.758753 0.754294 0.671287 11.00000 0.08791 0.18058 = 0.12873 0.07909 -0.03640 -0.05349 C16 1 0.701970 0.711701 0.701396 11.00000 0.08239 0.19075 = 0.14001 0.08378 -0.02619 -0.05112 C17 1 0.867471 0.751483 0.673110 11.00000 0.09442 0.20562 = 0.11624 0.08680 -0.03814 -0.06271 C18 1 0.922470 0.708823 0.705043 11.00000 0.09206 0.22180 = 0.12726 0.09546 -0.03107 -0.05708 AFIX 43 H18 2 0.996924 0.708285 0.705688 11.00000 -1.20000 AFIX 0 C19 1 0.867695 0.665334 0.737233 11.00000 0.09252 0.22098 = 0.12854 0.09879 -0.03661 -0.06713 C20 1 0.756693 0.665843 0.734784 11.00000 0.09288 0.20571 = 0.14050 0.09295 -0.03693 -0.05910 C21 1 0.923670 0.617444 0.770315 11.00000 0.09197 0.22092 = 0.12197 0.09406 -0.03071 -0.05990 C22 1 0.864091 0.577372 0.800298 11.00000 0.08735 0.24053 = 0.12066 0.10574 -0.02342 -0.04866 AFIX 43 H22 2 0.899191 0.548749 0.823324 11.00000 -1.20000 AFIX 0 C23 1 0.755208 0.576928 0.798386 11.00000 0.09445 0.21478 = 0.12333 0.08484 -0.03326 -0.05640 C24 1 0.700201 0.622801 0.765475 11.00000 0.08622 0.18468 = 0.12795 0.07413 -0.02480 -0.04574 C25 1 0.528782 0.495103 0.859933 11.00000 0.08858 0.20778 = 0.11122 0.07292 -0.02383 -0.04400 C26 1 0.362530 0.541436 0.823658 11.00000 0.09323 0.20945 = 0.12833 0.08703 -0.02904 -0.05029 C27 1 0.763318 0.839917 0.602802 11.00000 0.09568 0.21094 = 0.12255 0.08801 -0.02904 -0.04723 C28 1 0.929154 0.794043 0.640996 11.00000 0.09798 0.23718 = 0.14270 0.11259 -0.03365 -0.06801 C29 1 0.363241 0.450702 0.886203 11.00000 0.08723 0.20704 = 0.11769 0.08295 -0.04028 -0.05926 C30 1 0.319897 0.461855 0.926385 11.00000 0.08700 0.19556 = 0.12003 0.08611 -0.02823 -0.04389 C31 1 0.268916 0.409338 0.952367 11.00000 0.09384 0.19897 = 0.12802 0.08997 -0.03770 -0.05377 AFIX 43 H31 2 0.235375 0.414938 0.980570 11.00000 -1.20000 AFIX 0 C32 1 0.267997 0.352210 0.937290 11.00000 0.12719 0.20794 = 0.12061 0.08541 -0.02655 -0.06799 AFIX 43 H32 2 0.232345 0.319082 0.954882 11.00000 -1.20000 AFIX 0 C33 1 0.316937 0.341376 0.897603 11.00000 0.09937 0.22311 = 0.13140 0.07570 -0.03376 -0.06950 AFIX 43 H33 2 0.318540 0.300176 0.888252 11.00000 -1.20000 AFIX 0 C34 1 0.364855 0.391026 0.870621 11.00000 0.09188 0.20486 = 0.12484 0.08105 -0.03766 -0.05794 C35 1 0.319700 0.523268 0.945340 11.00000 0.10313 0.19298 = 0.10247 0.09373 -0.02081 -0.04360 C36 1 0.289120 0.585861 0.922771 11.00000 0.10960 0.19964 = 0.11057 0.09287 -0.03599 -0.05541 AFIX 43 H36 2 0.264579 0.591209 0.894646 11.00000 -1.20000 AFIX 0 C37 1 0.294305 0.641285 0.941329 11.00000 0.11927 0.19100 = 0.11480 0.09847 -0.02444 -0.06566 AFIX 43 H37 2 0.265746 0.684169 0.927364 11.00000 -1.20000 AFIX 0 C38 1 0.341554 0.633878 0.980542 11.00000 0.10615 0.19760 = 0.12021 0.07948 -0.03429 -0.03806 C39 1 0.365755 0.571042 1.003878 11.00000 0.12143 0.19346 = 0.11525 0.09253 -0.03021 -0.05318 AFIX 43 H39 2 0.385491 0.565754 1.032797 11.00000 -1.20000 AFIX 0 C40 1 0.361643 0.515679 0.985701 11.00000 0.10830 0.20190 = 0.10674 0.08820 -0.03219 -0.04060 AFIX 43 H40 2 0.387116 0.472752 1.000503 11.00000 -1.20000 AFIX 0 C41 1 0.352670 0.694268 0.999656 11.00000 0.14953 0.19917 = 0.14460 0.07530 -0.02927 -0.06595 C42 1 0.363813 0.753550 0.965266 11.00000 0.27958 0.23405 = 0.16707 0.10376 -0.07789 -0.11920 AFIX 33 H42A 2 0.427012 0.743194 0.945020 11.00000 -1.50000 H42B 2 0.299823 0.765286 0.949211 11.00000 -1.50000 H42C 2 0.371879 0.790872 0.979115 11.00000 -1.50000 AFIX 0 C43 1 0.455490 0.682083 1.022253 11.00000 0.44886 0.24731 = 0.46046 0.09790 -0.35810 -0.09833 AFIX 33 H43A 2 0.516539 0.668387 1.001841 11.00000 -1.50000 H43B 2 0.464853 0.722890 1.031823 11.00000 -1.50000 H43C 2 0.451214 0.647133 1.047630 11.00000 -1.50000 AFIX 0 C44 1 0.257317 0.714920 1.027667 11.00000 0.41349 0.43424 = 0.39946 -0.18037 0.23961 -0.24158 AFIX 33 H44A 2 0.244913 0.678315 1.051128 11.00000 -1.50000 H44B 2 0.267465 0.752965 1.040313 11.00000 -1.50000 H44C 2 0.195409 0.727379 1.010409 11.00000 -1.50000 AFIX 0 C45 1 0.423491 0.379207 0.828469 11.00000 0.09852 0.23411 = 0.13127 0.07556 -0.02689 -0.06053 C46 1 0.529840 0.345632 0.826745 11.00000 0.10400 0.24971 = 0.15579 0.07031 -0.02844 -0.03736 AFIX 43 H46 2 0.559163 0.325984 0.853443 11.00000 -1.20000 AFIX 0 C47 1 0.591900 0.339965 0.789317 11.00000 0.11192 0.30280 = 0.16182 0.08922 -0.01350 -0.05141 AFIX 43 H47 2 0.665415 0.321081 0.789886 11.00000 -1.20000 AFIX 0 C48 1 0.547604 0.362000 0.749658 11.00000 0.16670 0.24819 = 0.15328 0.09995 -0.00581 -0.03146 C49 1 0.441040 0.396269 0.750517 11.00000 0.15947 0.27253 = 0.12407 0.07500 -0.03768 -0.04191 AFIX 43 H49 2 0.411216 0.416320 0.723987 11.00000 -1.20000 AFIX 0 C50 1 0.382713 0.400405 0.788406 11.00000 0.13176 0.29911 = 0.13033 0.11129 -0.02822 -0.03851 AFIX 43 H50 2 0.309032 0.418923 0.787937 11.00000 -1.20000 AFIX 0 C51 1 0.610366 0.359206 0.705089 11.00000 0.16587 0.30712 = 0.15494 0.06582 -0.00954 -0.06287 C52 1 0.726080 0.326303 0.710285 11.00000 0.14487 0.43490 = 0.18382 0.08578 0.00411 -0.07171 AFIX 33 H52A 2 0.727501 0.280707 0.725394 11.00000 -1.50000 H52B 2 0.765681 0.326064 0.681435 11.00000 -1.50000 H52C 2 0.759397 0.350998 0.727366 11.00000 -1.50000 AFIX 0 C53 1 0.626548 0.424959 0.682393 11.00000 0.27190 0.36819 = 0.14878 0.11668 -0.01274 -0.12104 AFIX 33 H53A 2 0.659517 0.446922 0.701310 11.00000 -1.50000 H53B 2 0.673610 0.420690 0.655526 11.00000 -1.50000 H53C 2 0.557357 0.451316 0.675141 11.00000 -1.50000 AFIX 0 C54 1 0.560098 0.325096 0.676610 11.00000 0.22471 0.34942 = 0.20110 0.04044 -0.07402 -0.04045 AFIX 33 H54A 2 0.549584 0.281129 0.692079 11.00000 -1.50000 H54B 2 0.490746 0.351208 0.669344 11.00000 -1.50000 H54C 2 0.606999 0.320582 0.649729 11.00000 -1.50000 AFIX 0 C55 1 0.946494 0.852422 0.567520 11.00000 0.09654 0.21837 = 0.11387 0.08110 -0.03707 -0.05606 C56 1 0.978081 0.914005 0.561144 11.00000 0.09625 0.20575 = 0.12640 0.10335 -0.04114 -0.04659 C57 1 1.063748 0.923942 0.526968 11.00000 0.10380 0.22161 = 0.11770 0.08682 -0.03855 -0.05807 AFIX 43 H57 2 1.090267 0.964759 0.520740 11.00000 -1.20000 AFIX 0 C58 1 1.107225 0.872574 0.503119 11.00000 0.10615 0.22688 = 0.11931 0.09478 -0.03204 -0.05576 AFIX 43 H58 2 1.161945 0.879618 0.480174 11.00000 -1.20000 AFIX 0 C59 1 1.073269 0.813953 0.512006 11.00000 0.12122 0.22522 = 0.12262 0.07766 -0.02550 -0.05762 AFIX 43 H59 2 1.107014 0.780497 0.495517 11.00000 -1.20000 AFIX 0 C60 1 0.991888 0.799189 0.543803 11.00000 0.10247 0.21872 = 0.10915 0.08968 -0.03357 -0.05280 C61 1 0.930884 0.970140 0.585707 11.00000 0.09916 0.19755 = 0.13237 0.10281 -0.03247 -0.05575 C62 1 0.992915 0.991764 0.609614 11.00000 0.10020 0.22206 = 0.13555 0.09583 -0.01700 -0.07199 AFIX 43 H62 2 1.063940 0.969159 0.612712 11.00000 -1.20000 AFIX 0 C63 1 0.955890 1.046812 0.630175 11.00000 0.11737 0.23891 = 0.10756 0.09052 -0.02887 -0.06943 AFIX 43 H63 2 1.000601 1.062475 0.646870 11.00000 -1.20000 AFIX 0 C64 1 0.853424 1.077193 0.625420 11.00000 0.11352 0.22626 = 0.13127 0.10481 -0.01933 -0.06646 C65 1 0.789174 1.058219 0.601499 11.00000 0.10902 0.20267 = 0.13339 0.11343 -0.03512 -0.04526 AFIX 43 H65 2 0.719499 1.082617 0.597744 11.00000 -1.20000 AFIX 0 C66 1 0.825614 1.000827 0.581445 11.00000 0.10560 0.21296 = 0.11773 0.11310 -0.02450 -0.04533 AFIX 43 H66 2 0.779759 0.984217 0.565789 11.00000 -1.20000 AFIX 0 C67 1 0.811414 1.139868 0.647124 11.00000 0.14241 0.22120 = 0.14872 0.09855 -0.03018 -0.06513 C68 1 0.794750 1.200574 0.614169 11.00000 0.23582 0.22578 = 0.12775 0.07903 -0.07480 -0.06414 AFIX 33 H68A 2 0.861606 1.205028 0.595693 11.00000 -1.50000 H68B 2 0.738735 1.197592 0.596052 11.00000 -1.50000 H68C 2 0.772890 1.239245 0.628969 11.00000 -1.50000 AFIX 0 C69 1 0.893753 1.155234 0.676283 11.00000 0.19163 0.23549 = 0.16602 0.10408 -0.07534 -0.06206 AFIX 33 H69A 2 0.910050 1.117388 0.699389 11.00000 -1.50000 H69B 2 0.959748 1.163287 0.658146 11.00000 -1.50000 H69C 2 0.862596 1.194571 0.689425 11.00000 -1.50000 AFIX 0 C70 1 0.710856 1.129844 0.676933 11.00000 0.18555 0.23671 = 0.23511 0.04191 0.03007 -0.07025 AFIX 33 H70A 2 0.725571 1.089281 0.698109 11.00000 -1.50000 H70B 2 0.688065 1.167712 0.692441 11.00000 -1.50000 H70C 2 0.653910 1.126059 0.659525 11.00000 -1.50000 AFIX 0 C71 1 0.950657 0.737364 0.555105 11.00000 0.11753 0.22106 = 0.12745 0.07949 -0.04350 -0.05997 C72 1 0.852835 0.730635 0.545942 11.00000 0.14632 0.23373 = 0.13837 0.08500 -0.06639 -0.07549 AFIX 43 H72 2 0.811849 0.766285 0.528621 11.00000 -1.20000 AFIX 0 C73 1 0.809873 0.672009 0.561428 11.00000 0.11824 0.22496 = 0.22892 0.07869 -0.04617 -0.06242 AFIX 43 H73 2 0.737541 0.670600 0.557653 11.00000 -1.20000 AFIX 0 C74 1 0.872228 0.616789 0.581995 11.00000 0.16397 0.20728 = 0.26766 0.08444 -0.05946 -0.05490 C75 1 0.977354 0.621530 0.587725 11.00000 0.19412 0.23851 = 0.20648 0.11244 -0.10562 -0.06801 AFIX 43 H75 2 1.022742 0.583981 0.601227 11.00000 -1.20000 AFIX 0 C76 1 1.015653 0.680294 0.573925 11.00000 0.16116 0.21795 = 0.17939 0.07574 -0.07000 -0.04421 AFIX 43 H76 2 1.088077 0.682132 0.577270 11.00000 -1.20000 AFIX 0 C77 1 0.816876 0.555779 0.596827 11.00000 0.24279 0.23264 = 0.39726 0.09750 -0.02413 -0.09873 C78 1 0.701891 0.576872 0.620554 11.00000 0.23742 0.35195 = 0.51010 0.16014 0.03255 -0.12099 AFIX 33 H78A 2 0.655275 0.604312 0.599262 11.00000 -1.50000 H78B 2 0.671114 0.537193 0.633579 11.00000 -1.50000 H78C 2 0.708250 0.602141 0.643480 11.00000 -1.50000 AFIX 0 C79 1 0.798776 0.522506 0.560406 11.00000 0.74165 0.36976 = 0.63002 -0.09767 0.03474 -0.34198 AFIX 33 H79A 2 0.755716 0.554229 0.539675 11.00000 -1.50000 H79B 2 0.867872 0.506184 0.545451 11.00000 -1.50000 H79C 2 0.760864 0.485273 0.572195 11.00000 -1.50000 AFIX 0 C80 1 0.879337 0.515857 0.630520 11.00000 0.31387 0.31226 = 0.85671 0.36177 -0.24001 -0.17721 AFIX 33 H80A 2 0.885831 0.542782 0.652497 11.00000 -1.50000 H80B 2 0.843773 0.478396 0.644333 11.00000 -1.50000 H80C 2 0.950781 0.499307 0.617589 11.00000 -1.50000 AFIX 0 C81 1 0.254447 0.718764 0.686634 11.00000 0.07943 0.23909 = 0.13448 0.11834 -0.02706 -0.04480 AFIX 23 H81A 2 0.215293 0.764719 0.682899 11.00000 -1.20000 H81B 2 0.219232 0.693085 0.712332 11.00000 -1.20000 AFIX 0 C82 1 0.249580 0.688465 0.646126 11.00000 0.12350 0.24526 = 0.18774 0.09540 -0.07216 -0.07298 AFIX 23 H82A 2 0.174105 0.685268 0.643589 11.00000 -1.20000 H82B 2 0.273905 0.718616 0.620102 11.00000 -1.20000 AFIX 0 C83 1 0.316027 0.621018 0.645936 11.00000 0.15425 0.25574 = 0.16972 0.08967 -0.05612 -0.06179 AFIX 23 H83A 2 0.295572 0.591369 0.672905 11.00000 -1.20000 H83B 2 0.392437 0.624504 0.645954 11.00000 -1.20000 AFIX 0 C84 1 0.301860 0.590619 0.606294 11.00000 0.14469 0.26508 = 0.15955 0.09176 -0.03507 -0.07039 AFIX 23 H84A 2 0.227129 0.582716 0.607806 11.00000 -1.20000 H84B 2 0.315492 0.622067 0.579307 11.00000 -1.20000 AFIX 0 C85 1 0.377673 0.525896 0.604499 11.00000 0.18182 0.29070 = 0.20420 0.05255 -0.04719 -0.04864 AFIX 23 H85A 2 0.452024 0.533018 0.605413 11.00000 -1.20000 H85B 2 0.360106 0.493175 0.630278 11.00000 -1.20000 AFIX 0 C86 1 0.369545 0.499036 0.563271 11.00000 0.24287 0.31341 = 0.20665 0.04504 -0.06889 -0.04179 AFIX 23 H86A 2 0.389825 0.531686 0.537906 11.00000 -1.20000 H86B 2 0.293748 0.495336 0.561867 11.00000 -1.20000 AFIX 0 C87 1 0.438189 0.431788 0.558637 11.00000 0.26913 0.34878 = 0.38839 -0.06004 -0.05419 -0.04353 AFIX 23 H87A 2 0.423736 0.418048 0.531473 11.00000 -1.20000 H87B 2 0.417446 0.398413 0.583461 11.00000 -1.20000 AFIX 0 C88 1 0.558973 0.433309 0.557410 11.00000 0.26724 0.21894 = 0.18410 0.07570 -0.06154 -0.03310 AFIX 23 H88A 2 0.576940 0.472774 0.537018 11.00000 -1.20000 H88B 2 0.576327 0.437042 0.586802 11.00000 -1.20000 AFIX 0 C89 1 0.626602 0.371197 0.542940 11.00000 0.31975 0.25807 = 0.22388 0.06089 -0.04654 0.00576 AFIX 23 H89A 2 0.605905 0.332196 0.563066 11.00000 -1.20000 H89B 2 0.608239 0.368233 0.513552 11.00000 -1.20000 AFIX 0 C90 1 0.747857 0.366721 0.541191 11.00000 0.31435 0.28936 = 0.28251 0.05087 -0.04452 0.02494 AFIX 33 H90A 2 0.783112 0.325175 0.531573 11.00000 -1.50000 H90B 2 0.770308 0.404134 0.520603 11.00000 -1.50000 H90C 2 0.767966 0.367982 0.570275 11.00000 -1.50000 AFIX 0 C91 1 1.043859 0.608879 0.770823 11.00000 0.09160 0.28142 = 0.12790 0.12735 -0.04410 -0.05914 AFIX 23 H91A 2 1.064809 0.653059 0.768255 11.00000 -1.20000 H91B 2 1.063878 0.583309 0.799331 11.00000 -1.20000 AFIX 0 C92 1 1.105622 0.574675 0.735416 11.00000 0.09763 0.29041 = 0.15643 0.11418 -0.02826 -0.05958 AFIX 23 H92A 2 1.182822 0.574739 0.736653 11.00000 -1.20000 H92B 2 1.085405 0.600136 0.706906 11.00000 -1.20000 AFIX 0 C93 1 1.088248 0.504438 0.737833 11.00000 0.17923 0.28146 = 0.16569 0.10933 -0.04963 -0.05923 AFIX 23 H93A 2 1.011522 0.504216 0.735605 11.00000 -1.20000 H93B 2 1.106790 0.478982 0.766558 11.00000 -1.20000 AFIX 0 C94 1 1.155774 0.470099 0.701447 11.00000 0.17377 0.33750 = 0.12868 0.08447 -0.05883 -0.11419 AFIX 23 H94A 2 1.138444 0.497052 0.672997 11.00000 -1.20000 H94B 2 1.232198 0.470344 0.704276 11.00000 -1.20000 AFIX 0 C95 1 1.142115 0.399351 0.700364 11.00000 0.19318 0.37157 = 0.31443 -0.02175 0.00307 -0.11490 AFIX 23 H95A 2 1.065828 0.398175 0.697887 11.00000 -1.20000 H95B 2 1.162165 0.371323 0.728151 11.00000 -1.20000 AFIX 0 C96 1 1.210299 0.370738 0.662403 11.00000 0.17022 0.41342 = 0.45517 -0.06082 0.06383 -0.04147 AFIX 23 H96A 2 1.252981 0.404414 0.646654 11.00000 -1.20000 H96B 2 1.261342 0.332128 0.674745 11.00000 -1.20000 AFIX 0 C97 1 1.152585 0.349213 0.629672 11.00000 0.61365 0.69005 = 0.45735 -0.24886 -0.01379 -0.06011 AFIX 23 H97A 2 1.089125 0.382817 0.622363 11.00000 -1.20000 H97B 2 1.127621 0.306894 0.642316 11.00000 -1.20000 AFIX 0 C98 1 1.227359 0.340382 0.588118 11.00000 0.45783 0.58868 = 0.52198 -0.16350 0.03224 -0.15637 AFIX 23 H98A 2 1.286142 0.366316 0.586227 11.00000 -1.20000 H98B 2 1.259293 0.293185 0.589078 11.00000 -1.20000 AFIX 0 C99 1 1.163764 0.363979 0.548010 11.00000 0.57492 0.71855 = 0.46181 -0.30097 0.00464 -0.23790 AFIX 23 H99A 2 1.203451 0.344843 0.522791 11.00000 -1.20000 H99B 2 1.155758 0.412775 0.540594 11.00000 -1.20000 AFIX 0 C100 1 1.050529 0.342737 0.556957 11.00000 0.43711 0.23737 = 0.64392 -0.14199 -0.04181 0.02111 AFIX 33 H10A 2 1.011329 0.358273 0.530974 11.00000 -1.50000 H10B 2 1.058474 0.294394 0.563861 11.00000 -1.50000 H10C 2 1.010844 0.362235 0.581640 11.00000 -1.50000 RESI 0 AFIX 0 HKLF 5 REM .\SiSoCDI-OeOe27_a.res in P-1 REM wR2 = 0.6259, GooF = S = 1.382, Restrained GooF = 1.325 for all data REM R1 = 0.2166 for 9367 Fo > 4sig(Fo) and 0.3491 for all 33209 data REM 1910 parameters refined using 4076 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.515, deepest hole -0.367, 1-sigma level 0.096 Q1 1 0.9591 0.4811 0.8975 11.00000 0.05 0.52 Q2 1 0.1361 1.0718 1.0067 11.00000 0.05 0.44 Q3 1 0.1554 1.0351 0.7045 11.00000 0.05 0.43 Q4 1 0.2538 0.7110 0.9687 11.00000 0.05 0.43 Q5 1 0.8721 1.0465 0.8426 11.00000 0.05 0.43 Q6 1 0.1397 0.9665 0.9003 11.00000 0.05 0.41 Q7 1 1.0866 0.3698 0.8394 11.00000 0.05 0.38 Q8 1 0.3421 0.5234 0.9036 11.00000 0.05 0.38 Q9 1 0.3028 0.5907 0.9701 11.00000 0.05 0.37 Q10 1 0.8952 1.0235 0.6019 11.00000 0.05 0.37 Q11 1 0.7412 0.8091 0.5448 11.00000 0.05 0.37 Q12 1 0.6845 0.9565 0.5987 11.00000 0.05 0.37 Q13 1 0.9340 0.7620 1.0237 11.00000 0.05 0.36 Q14 1 0.3168 0.2768 0.8812 11.00000 0.05 0.36 Q15 1 1.0019 0.8604 0.5357 11.00000 0.05 0.36 Q16 1 0.5458 0.7619 0.8898 11.00000 0.05 0.36 Q17 1 0.8616 0.9272 0.5590 11.00000 0.05 0.35 Q18 1 0.9847 0.8839 0.6816 11.00000 0.05 0.35 Q19 1 0.9648 0.7745 0.8806 11.00000 0.05 0.35 Q20 1 0.3208 0.9065 0.5255 11.00000 0.05 0.35 Q21 1 0.9647 0.8747 0.5549 11.00000 0.05 0.35 Q22 1 0.3977 0.3216 0.8424 11.00000 0.05 0.35 Q23 1 0.2345 0.7530 0.6786 11.00000 0.05 0.35 Q24 1 0.9225 0.6703 0.9679 11.00000 0.05 0.35 Q25 1 1.1575 0.3347 0.6720 11.00000 0.05 0.35 Q26 1 0.8685 0.9118 0.5509 11.00000 0.05 0.35 Q27 1 0.4974 0.9325 0.7583 11.00000 0.05 0.35 Q28 1 0.2226 0.7506 1.0050 11.00000 0.05 0.35 Q29 1 0.8248 0.7172 0.9172 11.00000 0.05 0.34 Q30 1 0.9388 0.6500 0.9628 11.00000 0.05 0.34 Q31 1 0.4998 0.6442 0.7228 11.00000 0.05 0.34 Q32 1 0.1976 0.7661 0.8230 11.00000 0.05 0.34 Q33 1 0.2810 0.9868 0.6032 11.00000 0.05 0.34 Q34 1 0.5526 0.5186 0.9122 11.00000 0.05 0.34 Q35 1 1.0536 0.7222 0.6171 11.00000 0.05 0.34 Q36 1 1.0639 0.5488 0.7539 11.00000 0.05 0.33 Q37 1 0.1272 1.2305 0.6252 11.00000 0.05 0.33 Q38 1 0.3790 0.7926 0.5318 11.00000 0.05 0.33 Q39 1 0.2604 1.1638 0.8228 11.00000 0.05 0.33 Q40 1 0.9805 0.3989 0.5504 11.00000 0.05 0.33 Q41 1 1.0366 0.9920 0.5517 11.00000 0.05 0.33 Q42 1 0.9650 0.9175 0.7301 11.00000 0.05 0.33 Q43 1 0.8650 0.7683 0.8810 11.00000 0.05 0.33 Q44 1 0.7152 0.5541 0.9035 11.00000 0.05 0.33 Q45 1 0.8710 0.5958 0.8758 11.00000 0.05 0.33 Q46 1 0.9776 0.9738 0.6033 11.00000 0.05 0.32 Q47 1 1.1277 0.3137 0.6932 11.00000 0.05 0.32 Q48 1 0.6473 0.7031 0.6910 11.00000 0.05 0.32 Q49 1 1.0008 0.8688 0.7412 11.00000 0.05 0.32 Q50 1 0.3962 0.5708 0.8824 11.00000 0.05 0.32 Q51 1 0.8149 0.8201 0.9740 11.00000 0.05 0.32 Q52 1 0.8604 0.7715 0.9847 11.00000 0.05 0.32 Q53 1 0.8474 0.3214 0.8596 11.00000 0.05 0.32 Q54 1 0.9569 0.6296 0.9564 11.00000 0.05 0.32 Q55 1 0.4405 0.8699 0.4745 11.00000 0.05 0.31 Q56 1 0.9580 0.5059 0.5889 11.00000 0.05 0.31 Q57 1 0.8654 1.2281 0.7042 11.00000 0.05 0.31 Q58 1 0.7340 1.1108 0.6129 11.00000 0.05 0.31 Q59 1 0.2591 1.1187 0.9562 11.00000 0.05 0.31 Q60 1 1.0049 0.9349 0.5891 11.00000 0.05 0.31 Q61 1 0.8961 0.9085 0.6894 11.00000 0.05 0.31 Q62 1 0.9259 1.0818 0.6363 11.00000 0.05 0.31 Q63 1 0.1548 1.0321 0.9121 11.00000 0.05 0.31 Q64 1 0.8767 0.4898 0.5958 11.00000 0.05 0.31 Q65 1 0.1930 1.0276 0.5207 11.00000 0.05 0.31 Q66 1 1.0246 0.5649 0.9153 11.00000 0.05 0.31 Q67 1 1.0195 0.7287 0.5135 11.00000 0.05 0.30 Q68 1 0.1019 1.1056 0.9726 11.00000 0.05 0.30 Q69 1 0.7200 0.7125 0.9233 11.00000 0.05 0.30 Q70 1 1.0554 0.5081 0.9542 11.00000 0.05 0.30 Q71 1 0.1403 0.8602 0.8741 11.00000 0.05 0.30 Q72 1 0.5580 0.6934 0.6423 11.00000 0.05 0.30 Q73 1 0.6365 0.7584 0.8911 11.00000 0.05 0.30 Q74 1 1.0656 0.4409 0.8620 11.00000 0.05 0.30 Q75 1 0.1796 1.0482 0.5257 11.00000 0.05 0.30 Q76 1 0.5308 0.4542 0.6709 11.00000 0.05 0.30 Q77 1 0.3613 0.6007 0.5744 11.00000 0.05 0.29 Q78 1 0.2588 0.6367 0.9415 11.00000 0.05 0.29 Q79 1 0.1544 0.9190 0.6605 11.00000 0.05 0.29 Q80 1 0.5578 0.6040 0.7049 11.00000 0.05 0.29 Q81 1 0.3675 0.6906 1.0415 11.00000 0.05 0.29 Q82 1 0.6540 0.6891 0.9520 11.00000 0.05 0.29 Q83 1 0.9583 0.3374 0.8389 11.00000 0.05 0.29 Q84 1 0.4783 0.7354 0.4745 11.00000 0.05 0.28 Q85 1 1.0145 0.9026 0.5030 11.00000 0.05 0.28 Q86 1 0.2257 0.4748 0.9777 11.00000 0.05 0.28 Q87 1 0.9328 0.9629 0.7819 11.00000 0.05 0.28 Q88 1 0.3530 0.8778 0.7911 11.00000 0.05 0.28 Q89 1 0.3278 0.6505 1.0319 11.00000 0.05 0.28 Q90 1 0.6612 0.6153 0.8514 11.00000 0.05 0.28 Q91 1 0.4002 1.0826 0.6742 11.00000 0.05 0.28 Q92 1 0.3466 0.9499 0.6270 11.00000 0.05 0.28 Q93 1 0.3571 0.9336 0.6203 11.00000 0.05 0.28 Q94 1 1.0777 0.2873 0.5406 11.00000 0.05 0.28 Q95 1 1.0648 0.7501 0.6994 11.00000 0.05 0.28 Q96 1 1.0080 0.7036 1.0248 11.00000 0.05 0.28 Q97 1 0.3967 0.6701 0.9277 11.00000 0.05 0.28 Q98 1 0.8339 0.3954 0.8890 11.00000 0.05 0.28 Q99 1 0.3260 0.6692 1.0376 11.00000 0.05 0.28 Q100 1 0.2104 1.1877 0.6486 11.00000 0.05 0.27 ; _shelx_res_checksum 65546 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.4797(5) 1.0428(4) 0.6108(2) 0.171(3) Uani 1 1 d D U . . . O2_1 O 0.1859(5) 0.9575(4) 0.6759(2) 0.180(4) Uani 1 1 d D U . . . O3_1 O 0.6876(5) 0.6242(4) 0.92783(19) 0.158(3) Uani 1 1 d D U . . . O4_1 O 0.9849(5) 0.6987(4) 0.8566(2) 0.167(3) Uani 1 1 d D U . . . N1_1 N 0.3342(5) 0.9983(4) 0.6426(2) 0.154(3) Uani 1 1 d D U . . . N2_1 N 0.8374(5) 0.6634(4) 0.8929(2) 0.150(3) Uani 1 1 d D U . . . C1_1 C 0.6118(6) 0.9599(5) 0.6703(3) 0.146(4) Uani 1 1 d D U . . . H1_1 H 0.642429 0.990219 0.648082 0.175 Uiso 1 1 calc R U . . . C2_1 C 0.5077(6) 0.9579(5) 0.6721(3) 0.146(4) Uani 1 1 d D U . . . C3_1 C 0.4589(6) 0.9142(5) 0.7055(3) 0.139(4) Uani 1 1 d D U . . . C4_1 C 0.5230(6) 0.8704(5) 0.7356(3) 0.128(4) Uani 1 1 d D U . . . C5_1 C 0.3506(6) 0.9116(6) 0.7069(3) 0.154(5) Uani 1 1 d D U . . . C6_1 C 0.3036(7) 0.8689(6) 0.7394(3) 0.177(6) Uani 1 1 d D U . . . H6_1 H 0.228495 0.869927 0.740895 0.212 Uiso 1 1 calc R U . . . C7_1 C 0.3632(6) 0.8237(5) 0.7705(3) 0.142(4) Uani 1 1 d D U . . . C8_1 C 0.4746(6) 0.8252(6) 0.7689(3) 0.151(5) Uani 1 1 d D U . . . C9_1 C 0.3164(6) 0.7778(5) 0.8041(3) 0.150(4) Uani 1 1 d D U . . . C10_1 C 0.3820(7) 0.7350(6) 0.8324(4) 0.169(5) Uani 1 1 d D U . . . H10_1 H 0.351545 0.702818 0.853279 0.203 Uiso 1 1 calc R U . . . C11_1 C 0.4920(6) 0.7368(6) 0.8316(3) 0.152(5) Uani 1 1 d D U . . . C12_1 C 0.5375(6) 0.7819(5) 0.7994(3) 0.133(4) Uani 1 1 d D U . . . C13_1 C 0.5573(6) 0.6934(5) 0.8627(3) 0.142(4) Uani 1 1 d D U . . . H13_1 H 0.526752 0.661891 0.884089 0.170 Uiso 1 1 calc R U . . . C14_1 C 0.6637(6) 0.6977(5) 0.8614(3) 0.137(4) Uani 1 1 d D U . . . C15_1 C 0.7115(6) 0.7415(5) 0.8275(3) 0.135(4) Uani 1 1 d D U . . . C16_1 C 0.6484(6) 0.7846(5) 0.7975(3) 0.149(5) Uani 1 1 d D U . . . C17_1 C 0.8207(6) 0.7438(5) 0.8255(3) 0.143(4) Uani 1 1 d D U . . . C18_1 C 0.8668(7) 0.7881(5) 0.7948(3) 0.151(5) Uani 1 1 d D U . . . H18_1 H 0.941671 0.787840 0.793694 0.181 Uiso 1 1 calc R U . . . C19_1 C 0.8054(6) 0.8348(5) 0.7642(3) 0.144(4) Uani 1 1 d D U . . . C20_1 C 0.6973(6) 0.8294(6) 0.7644(3) 0.148(4) Uani 1 1 d D U . . . C21_1 C 0.8550(6) 0.8817(5) 0.7306(3) 0.153(4) Uani 1 1 d D U . . . C22_1 C 0.7892(6) 0.9214(5) 0.7016(3) 0.158(5) Uani 1 1 d D U . . . H22_1 H 0.819135 0.953558 0.680514 0.190 Uiso 1 1 calc R U . . . C23_1 C 0.6794(6) 0.9177(6) 0.7009(3) 0.152(5) Uani 1 1 d D U . . . C24_1 C 0.6319(6) 0.8739(5) 0.7344(3) 0.143(4) Uani 1 1 d D U . . . C25_1 C 0.4433(6) 1.0043(5) 0.6398(3) 0.139(4) Uani 1 1 d D U . . . C26_1 C 0.2825(6) 0.9569(5) 0.6758(3) 0.144(4) Uani 1 1 d D U . . . C27_1 C 0.7280(6) 0.6587(5) 0.8973(3) 0.147(4) Uani 1 1 d D U . . . C28_1 C 0.8901(7) 0.6985(5) 0.8568(3) 0.146(4) Uani 1 1 d D U . . . C29_1 C 0.2657(7) 1.0471(6) 0.6135(3) 0.149(3) Uani 1 1 d D U . . . C30_1 C 0.2532(8) 1.0348(6) 0.5726(3) 0.156(3) Uani 1 1 d D U . . . C31_1 C 0.1843(7) 1.0859(6) 0.5460(4) 0.153(4) Uani 1 1 d D U . . . H31_1 H 0.167477 1.079063 0.518531 0.184 Uiso 1 1 calc R U . . . C32_1 C 0.1440(8) 1.1444(7) 0.5614(4) 0.160(4) Uani 1 1 d D U . . . H32_1 H 0.102603 1.178668 0.543220 0.192 Uiso 1 1 calc R U . . . C33_1 C 0.1613(7) 1.1554(6) 0.6019(3) 0.160(4) Uani 1 1 d D U . . . H33_1 H 0.129205 1.195511 0.611909 0.192 Uiso 1 1 calc R U . . . C34_1 C 0.2261(7) 1.1070(6) 0.6281(3) 0.151(3) Uani 1 1 d D U . . . C35_1 C 0.3033(7) 0.9739(6) 0.5530(3) 0.151(3) Uani 1 1 d D U . . . C36_1 C 0.3015(8) 0.9107(6) 0.5759(3) 0.154(3) Uani 1 1 d D U . . . H36_1 H 0.265906 0.904842 0.604505 0.185 Uiso 1 1 calc R U . . . C37_1 C 0.3519(9) 0.8554(6) 0.5572(3) 0.166(4) Uani 1 1 d D U . . . H37_1 H 0.341798 0.812207 0.571120 0.199 Uiso 1 1 calc R U . . . C38_1 C 0.4185(7) 0.8641(6) 0.5172(3) 0.167(3) Uani 1 1 d D U . . . C39_1 C 0.4157(8) 0.9281(6) 0.4951(3) 0.164(4) Uani 1 1 d D U . . . H39_1 H 0.451269 0.934949 0.466604 0.197 Uiso 1 1 calc R U . . . C40_1 C 0.3629(7) 0.9823(6) 0.5131(3) 0.162(4) Uani 1 1 d D U . . . H40_1 H 0.367623 1.025696 0.497992 0.194 Uiso 1 1 calc R U . . . C41_1 C 0.4843(9) 0.8051(7) 0.4978(3) 0.181(4) Uani 1 1 d D U . . . C42_1 C 0.4880(11) 0.7420(6) 0.5297(4) 0.210(6) Uani 1 1 d D U . . . H42A_1 H 0.513802 0.747932 0.556799 0.315 Uiso 1 1 calc R U . . . H42B_1 H 0.416059 0.730186 0.535942 0.315 Uiso 1 1 calc R U . . . H42C_1 H 0.536576 0.706474 0.517254 0.315 Uiso 1 1 calc R U . . . C43_1 C 0.6017(8) 0.8193(7) 0.4871(5) 0.203(6) Uani 1 1 d D U . . . H43A_1 H 0.630280 0.823552 0.514031 0.305 Uiso 1 1 calc R U . . . H43B_1 H 0.646091 0.782649 0.474324 0.305 Uiso 1 1 calc R U . . . H43C_1 H 0.602371 0.860473 0.466358 0.305 Uiso 1 1 calc R U . . . C44_1 C 0.4454(10) 0.7991(7) 0.4556(3) 0.197(5) Uani 1 1 d D U . . . H44A_1 H 0.444109 0.841295 0.435658 0.296 Uiso 1 1 calc R U . . . H44B_1 H 0.493493 0.764239 0.442345 0.296 Uiso 1 1 calc R U . . . H44C_1 H 0.372976 0.787952 0.461033 0.296 Uiso 1 1 calc R U . . . C45_1 C 0.2518(7) 1.1196(6) 0.6705(3) 0.160(3) Uani 1 1 d D U . . . C46_1 C 0.3405(9) 1.1503(7) 0.6715(4) 0.181(5) Uani 1 1 d D U . . . H46_1 H 0.382661 1.161266 0.644902 0.217 Uiso 1 1 calc R U . . . C47_1 C 0.3684(9) 1.1646(7) 0.7077(4) 0.182(5) Uani 1 1 d D U . . . H47_1 H 0.425961 1.188648 0.705759 0.218 Uiso 1 1 calc R U . . . C48_1 C 0.3165(9) 1.1458(7) 0.7481(4) 0.175(4) Uani 1 1 d D U . . . C49_1 C 0.2285(10) 1.1129(7) 0.7482(4) 0.196(6) Uani 1 1 d D U . . . H49_1 H 0.191420 1.097716 0.775295 0.235 Uiso 1 1 calc R U . . . C50_1 C 0.1964(9) 1.1028(7) 0.7112(3) 0.192(6) Uani 1 1 d D U . . . H50_1 H 0.133733 1.083503 0.712521 0.230 Uiso 1 1 calc R U . . . C51_1 C 0.3515(12) 1.1563(8) 0.7905(4) 0.195(5) Uani 1 1 d D U . . . C52_1 C 0.4717(14) 1.1617(13) 0.7854(6) 0.331(12) Uani 1 1 d D U . . . H52A_1 H 0.513718 1.120631 0.777256 0.497 Uiso 1 1 calc R U . . . H52B_1 H 0.484850 1.198926 0.762504 0.497 Uiso 1 1 calc R U . . . H52C_1 H 0.492970 1.168879 0.813011 0.497 Uiso 1 1 calc R U . . . C53_1 C 0.300(3) 1.2193(12) 0.8023(9) 0.48(2) Uani 1 1 d D U . . . H53A_1 H 0.307746 1.254300 0.777199 0.723 Uiso 1 1 calc R U . . . H53B_1 H 0.224217 1.218009 0.811070 0.723 Uiso 1 1 calc R U . . . H53C_1 H 0.334287 1.228254 0.826649 0.723 Uiso 1 1 calc R U . . . C54_1 C 0.3480(18) 1.0973(10) 0.8249(4) 0.295(10) Uani 1 1 d D U . . . H54A_1 H 0.385001 1.057736 0.813213 0.443 Uiso 1 1 calc R U . . . H54B_1 H 0.383354 1.102720 0.849889 0.443 Uiso 1 1 calc R U . . . H54C_1 H 0.273283 1.092475 0.834310 0.443 Uiso 1 1 calc R U . . . C55_1 C 0.8944(6) 0.6453(6) 0.9321(3) 0.137(3) Uani 1 1 d D U . . . C56_1 C 0.9602(7) 0.5833(6) 0.9387(3) 0.137(3) Uani 1 1 d D U . . . C57_1 C 1.0319(8) 0.5748(6) 0.9731(3) 0.146(3) Uani 1 1 d D U . . . H57_1 H 1.079465 0.534337 0.979602 0.175 Uiso 1 1 calc R U . . . C58_1 C 1.0302(7) 0.6279(5) 0.9971(3) 0.135(3) Uani 1 1 d D U . . . H58_1 H 1.076496 0.622443 1.019544 0.162 Uiso 1 1 calc R U . . . C59_1 C 0.9636(6) 0.6851(5) 0.9879(3) 0.146(3) Uani 1 1 d D U . . . H59_1 H 0.965475 0.719047 1.004397 0.175 Uiso 1 1 calc R U . . . C60_1 C 0.8915(7) 0.6987(6) 0.9559(3) 0.139(3) Uani 1 1 d D U . . . C61_1 C 0.9611(7) 0.5258(6) 0.9151(3) 0.136(3) Uani 1 1 d D U . . . C62_1 C 1.0498(9) 0.5024(7) 0.8915(4) 0.153(3) Uani 1 1 d D U . . . H62_1 H 1.110826 0.523662 0.888207 0.183 Uiso 1 1 calc R U . . . C63_1 C 1.0535(9) 0.4473(7) 0.8717(4) 0.159(3) Uani 1 1 d D U . . . H63_1 H 1.115946 0.430119 0.854896 0.191 Uiso 1 1 calc R U . . . C64_1 C 0.9621(10) 0.4187(7) 0.8776(4) 0.166(3) Uani 1 1 d D U . . . C65_1 C 0.8704(9) 0.4419(6) 0.8992(4) 0.161(4) Uani 1 1 d D U . . . H65_1 H 0.808497 0.421802 0.900852 0.193 Uiso 1 1 calc R U . . . C66_1 C 0.8688(8) 0.4977(6) 0.9198(3) 0.150(3) Uani 1 1 d D U . . . H66_1 H 0.806238 0.515358 0.936360 0.180 Uiso 1 1 calc R U . . . C67_1 C 0.9643(11) 0.3551(7) 0.8579(4) 0.189(4) Uani 1 1 d D U . . . C68_1 C 1.0010(12) 0.2937(6) 0.8891(4) 0.200(5) Uani 1 1 d D U . . . H68A_1 H 1.071751 0.295792 0.897601 0.300 Uiso 1 1 calc R U . . . H68B_1 H 0.949921 0.290540 0.915122 0.300 Uiso 1 1 calc R U . . . H68C_1 H 1.005435 0.254827 0.874951 0.300 Uiso 1 1 calc R U . . . C69_1 C 1.0437(19) 0.3515(9) 0.8156(5) 0.309(10) Uani 1 1 d D U . . . H69A_1 H 1.023885 0.390562 0.793737 0.464 Uiso 1 1 calc R U . . . H69B_1 H 1.116859 0.350291 0.822748 0.464 Uiso 1 1 calc R U . . . H69C_1 H 1.039891 0.311460 0.803820 0.464 Uiso 1 1 calc R U . . . C70_1 C 0.8541(13) 0.3523(10) 0.8445(7) 0.302(10) Uani 1 1 d D U . . . H70A_1 H 0.830487 0.392467 0.824203 0.453 Uiso 1 1 calc R U . . . H70B_1 H 0.858336 0.313452 0.830336 0.453 Uiso 1 1 calc R U . . . H70C_1 H 0.802822 0.349165 0.870507 0.453 Uiso 1 1 calc R U . . . C71_1 C 0.8206(7) 0.7606(5) 0.9433(3) 0.155(3) Uani 1 1 d D U . . . C72_1 C 0.8570(8) 0.8151(5) 0.9201(3) 0.162(5) Uani 1 1 d D U . . . H72_1 H 0.932022 0.814583 0.914678 0.195 Uiso 1 1 calc R U . . . C73_1 C 0.7866(8) 0.8725(6) 0.9038(4) 0.164(5) Uani 1 1 d D U . . . H73_1 H 0.814034 0.908796 0.885891 0.196 Uiso 1 1 calc R U . . . C74_1 C 0.6756(8) 0.8754(6) 0.9142(4) 0.180(5) Uani 1 1 d D U . . . C75_1 C 0.6388(9) 0.8216(6) 0.9413(4) 0.175(5) Uani 1 1 d D U . . . H75_1 H 0.564884 0.823936 0.950991 0.210 Uiso 1 1 calc R U . . . C76_1 C 0.7101(7) 0.7650(6) 0.9538(3) 0.157(4) Uani 1 1 d D U . . . H76_1 H 0.683044 0.727486 0.970229 0.188 Uiso 1 1 calc R U . . . C77_1 C 0.5955(11) 0.9353(6) 0.8960(5) 0.179(4) Uani 1 1 d D U . . . C78_1 C 0.5126(12) 0.9113(7) 0.8710(6) 0.247(7) Uani 1 1 d D U . . . H78A_1 H 0.550412 0.891888 0.845954 0.370 Uiso 1 1 calc R U . . . H78B_1 H 0.477092 0.878024 0.890778 0.370 Uiso 1 1 calc R U . . . H78C_1 H 0.458880 0.949129 0.860726 0.370 Uiso 1 1 calc R U . . . C79_1 C 0.6481(14) 0.9862(7) 0.8646(5) 0.230(7) Uani 1 1 d D U . . . H79A_1 H 0.690083 0.965401 0.840908 0.345 Uiso 1 1 calc R U . . . H79B_1 H 0.593066 1.021766 0.852557 0.345 Uiso 1 1 calc R U . . . H79C_1 H 0.695428 1.004598 0.880025 0.345 Uiso 1 1 calc R U . . . C80_1 C 0.5303(16) 0.9636(8) 0.9329(5) 0.265(8) Uani 1 1 d D U . . . H80A_1 H 0.497652 0.928779 0.952459 0.398 Uiso 1 1 calc R U . . . H80B_1 H 0.576275 0.981726 0.949101 0.398 Uiso 1 1 calc R U . . . H80C_1 H 0.473913 0.998895 0.921633 0.398 Uiso 1 1 calc R U . . . C81_1 C 0.1974(7) 0.7773(7) 0.8107(4) 0.199(5) Uani 1 1 d D U . . . H81A_1 H 0.163642 0.803194 0.784747 0.239 Uiso 1 1 calc R U . . . H81B_1 H 0.184159 0.731181 0.813596 0.239 Uiso 1 1 calc R U . . . C82_1 C 0.1467(10) 0.8058(9) 0.8506(6) 0.272(8) Uani 1 1 d D U . . . H82A_1 H 0.068710 0.816974 0.847948 0.326 Uiso 1 1 calc R U . . . H82B_1 H 0.157142 0.770187 0.876044 0.326 Uiso 1 1 calc R U . . . C83_1 C 0.1813(12) 0.8641(8) 0.8613(5) 0.244(6) Uani 1 1 d D U . . . H83A_1 H 0.178291 0.898355 0.834843 0.293 Uiso 1 1 calc R U . . . H83B_1 H 0.257325 0.851613 0.867324 0.293 Uiso 1 1 calc R U . . . C84_1 C 0.1224(11) 0.8952(9) 0.8982(5) 0.257(6) Uani 1 1 d D U . . . H84A_1 H 0.109929 0.860300 0.923298 0.309 Uiso 1 1 calc R U . . . H84B_1 H 0.051793 0.919079 0.889524 0.309 Uiso 1 1 calc R U . . . C85_1 C 0.183(2) 0.9431(15) 0.9118(9) 0.370(14) Uani 1 1 d D U . . . H85A_1 H 0.189127 0.981255 0.888223 0.444 Uiso 1 1 calc R U . . . H85B_1 H 0.256286 0.920950 0.918448 0.444 Uiso 1 1 calc R U . . . C86_1 C 0.1201(17) 0.9658(14) 0.9521(8) 0.376(13) Uani 1 1 d D U . . . H86A_1 H 0.105468 0.926354 0.973360 0.451 Uiso 1 1 calc R U . . . H86B_1 H 0.050316 0.991609 0.943912 0.451 Uiso 1 1 calc R U . . . C87_1 C 0.177(2) 1.0083(12) 0.9745(7) 0.371(13) Uani 1 1 d D U . . . H87A_1 H 0.139215 1.013644 1.003603 0.445 Uiso 1 1 calc R U . . . H87B_1 H 0.251471 0.986856 0.978350 0.445 Uiso 1 1 calc R U . . . C88_1 C 0.174(3) 1.0758(13) 0.9453(8) 0.427(19) Uani 1 1 d D U . . . H88A_1 H 0.220781 1.070675 0.918007 0.512 Uiso 1 1 calc R U . . . H88B_1 H 0.100406 1.093288 0.937538 0.512 Uiso 1 1 calc R U . . . C89_1 C 0.212(3) 1.1238(15) 0.9681(8) 0.45(2) Uani 1 1 d D U . . . H89A_1 H 0.150381 1.158229 0.974010 0.542 Uiso 1 1 calc R U . . . H89B_1 H 0.234139 1.099719 0.996779 0.542 Uiso 1 1 calc R U . . . C90_1 C 0.303(3) 1.1580(13) 0.9459(7) 0.47(2) Uani 1 1 d D U . . . H90A_1 H 0.318742 1.187668 0.964429 0.701 Uiso 1 1 calc R U . . . H90B_1 H 0.365996 1.125029 0.940809 0.701 Uiso 1 1 calc R U . . . H90C_1 H 0.281837 1.183820 0.917931 0.701 Uiso 1 1 calc R U . . . C91_1 C 0.9700(6) 0.8903(6) 0.7305(3) 0.186(4) Uani 1 1 d D U . . . H91A_1 H 1.015878 0.846259 0.732495 0.223 Uiso 1 1 calc R U . . . H91B_1 H 0.991926 0.916969 0.702456 0.223 Uiso 1 1 calc R U . . . C92_1 C 0.9886(10) 0.9227(6) 0.7667(4) 0.210(5) Uani 1 1 d D U . . . H92A_1 H 0.964997 0.896541 0.794664 0.252 Uiso 1 1 calc R U . . . H92B_1 H 1.066462 0.922386 0.766329 0.252 Uiso 1 1 calc R U . . . C93_1 C 0.9330(11) 0.9912(6) 0.7648(5) 0.230(6) Uani 1 1 d D U . . . H93A_1 H 0.855016 0.991355 0.765950 0.276 Uiso 1 1 calc R U . . . H93B_1 H 0.955028 1.017036 0.736414 0.276 Uiso 1 1 calc R U . . . C94_1 C 0.9539(9) 1.0257(7) 0.8010(4) 0.202(4) Uani 1 1 d D U . . . H94A_1 H 0.929413 1.000057 0.829107 0.242 Uiso 1 1 calc R U . . . H94B_1 H 1.032358 1.022736 0.800573 0.242 Uiso 1 1 calc R U . . . C95_1 C 0.904(2) 1.0970(9) 0.8012(7) 0.339(11) Uani 1 1 d D U . . . H95A_1 H 0.825737 1.100226 0.802831 0.407 Uiso 1 1 calc R U . . . H95B_1 H 0.927239 1.122956 0.772946 0.407 Uiso 1 1 calc R U . . . C96_1 C 0.9316(16) 1.1295(12) 0.8381(8) 0.331(11) Uani 1 1 d D U . . . H96A_1 H 1.008498 1.114562 0.842153 0.398 Uiso 1 1 calc R U . . . H96B_1 H 0.921775 1.177926 0.828197 0.398 Uiso 1 1 calc R U . . . C97_1 C 0.8694(18) 1.1170(11) 0.8820(7) 0.313(10) Uani 1 1 d D U . . . H97A_1 H 0.902893 1.135128 0.903194 0.376 Uiso 1 1 calc R U . . . H97B_1 H 0.876257 1.068563 0.891504 0.376 Uiso 1 1 calc R U . . . C98_1 C 0.7509(18) 1.1462(15) 0.8839(9) 0.353(15) Uani 1 1 d D U . . . H98A_1 H 0.717893 1.131540 0.860931 0.424 Uiso 1 1 calc R U . . . H98B_1 H 0.743164 1.195020 0.877603 0.424 Uiso 1 1 calc R U . . . C99_1 C 0.691(2) 1.126(2) 0.9280(9) 0.41(2) Uani 1 1 d D U . . . H99A_1 H 0.717791 1.144908 0.950612 0.496 Uiso 1 1 calc R U . . . H99B_1 H 0.704604 1.077077 0.935933 0.496 Uiso 1 1 calc R U . . . C100_1 C 0.568(2) 1.1502(17) 0.9271(11) 0.42(2) Uani 1 1 d D U . . . H10A_1 H 0.531315 1.136488 0.955785 0.623 Uiso 1 1 calc R U . . . H10B_1 H 0.553909 1.198552 0.919721 0.623 Uiso 1 1 calc R U . . . H10C_1 H 0.540735 1.130785 0.905056 0.623 Uiso 1 1 calc R U . . . O1_2 O 0.5718(5) 0.4546(4) 0.8886(2) 0.159(3) Uani 1 1 d D U . . . O2_2 O 0.2648(5) 0.5401(4) 0.8233(2) 0.161(3) Uani 1 1 d D U . . . O3_2 O 0.7244(5) 0.8750(4) 0.5711(2) 0.168(3) Uani 1 1 d D U . . . O4_2 O 1.0230(5) 0.7967(4) 0.6429(2) 0.165(3) Uani 1 1 d D U . . . N1_2 N 0.4161(5) 0.4997(4) 0.8572(2) 0.148(3) Uani 1 1 d D U . . . N2_2 N 0.8767(5) 0.8321(4) 0.6062(2) 0.149(3) Uani 1 1 d D U . . . C1_2 C 0.6920(6) 0.5370(5) 0.8294(3) 0.142(4) Uani 1 1 d D U . . . H1_2 H 0.725708 0.507744 0.852579 0.171 Uiso 1 1 calc R U . . . C2_2 C 0.5876(6) 0.5392(5) 0.8271(3) 0.146(4) Uani 1 1 d D U . . . C3_2 C 0.5318(6) 0.5828(5) 0.7945(3) 0.140(4) Uani 1 1 d D U . . . C4_2 C 0.5904(6) 0.6234(5) 0.7625(3) 0.147(4) Uani 1 1 d D U . . . C5_2 C 0.4223(6) 0.5852(5) 0.7922(3) 0.140(4) Uani 1 1 d D U . . . C6_2 C 0.3704(7) 0.6299(6) 0.7602(3) 0.181(6) Uani 1 1 d D U . . . H6_2 H 0.295546 0.631863 0.759599 0.217 Uiso 1 1 calc R U . . . C7_2 C 0.4239(6) 0.6729(6) 0.7283(3) 0.144(4) Uani 1 1 d D U . . . C8_2 C 0.5345(6) 0.6719(5) 0.7298(3) 0.141(4) Uani 1 1 d D U . . . C9_2 C 0.3696(7) 0.7188(6) 0.6944(3) 0.182(5) Uani 1 1 d D U . . . C10_2 C 0.4270(6) 0.7616(6) 0.6660(3) 0.159(5) Uani 1 1 d D U . . . H10_2 H 0.390080 0.793773 0.645130 0.190 Uiso 1 1 calc R U . . . C11_2 C 0.5364(6) 0.7594(5) 0.6668(3) 0.140(4) Uani 1 1 d D U . . . C12_2 C 0.5906(6) 0.7150(5) 0.6998(3) 0.146(4) Uani 1 1 d D U . . . C13_2 C 0.5974(6) 0.8014(5) 0.6370(3) 0.148(4) Uani 1 1 d D U . . . H13_2 H 0.562248 0.831966 0.614824 0.178 Uiso 1 1 calc R U . . . C14_2 C 0.7045(6) 0.7999(6) 0.6389(3) 0.153(5) Uani 1 1 d D U . . . C15_2 C 0.7588(6) 0.7543(5) 0.6713(3) 0.139(4) Uani 1 1 d D U . . . C16_2 C 0.7020(6) 0.7117(5) 0.7014(3) 0.146(4) Uani 1 1 d D U . . . C17_2 C 0.8675(6) 0.7515(5) 0.6731(3) 0.146(4) Uani 1 1 d D U . . . C18_2 C 0.9225(7) 0.7088(5) 0.7050(3) 0.157(5) Uani 1 1 d D U . . . H18_2 H 0.996924 0.708285 0.705688 0.188 Uiso 1 1 calc R U . . . C19_2 C 0.8677(6) 0.6653(6) 0.7372(3) 0.156(5) Uani 1 1 d D U . . . C20_2 C 0.7567(6) 0.6658(6) 0.7348(3) 0.155(5) Uani 1 1 d D U . . . C21_2 C 0.9237(6) 0.6174(6) 0.7703(3) 0.154(4) Uani 1 1 d D U . . . C22_2 C 0.8641(6) 0.5774(6) 0.8003(3) 0.162(5) Uani 1 1 d D U . . . H22_2 H 0.899191 0.548749 0.823324 0.195 Uiso 1 1 calc R U . . . C23_2 C 0.7552(6) 0.5769(6) 0.7984(3) 0.152(5) Uani 1 1 d D U . . . C24_2 C 0.7002(6) 0.6228(5) 0.7655(3) 0.141(4) Uani 1 1 d D U . . . C25_2 C 0.5288(6) 0.4951(5) 0.8599(3) 0.144(4) Uani 1 1 d D U . . . C26_2 C 0.3625(7) 0.5414(6) 0.8237(3) 0.153(5) Uani 1 1 d D U . . . C27_2 C 0.7633(7) 0.8399(6) 0.6028(3) 0.153(5) Uani 1 1 d D U . . . C28_2 C 0.9292(7) 0.7940(6) 0.6410(3) 0.170(5) Uani 1 1 d D U . . . C29_2 C 0.3632(7) 0.4507(6) 0.8862(3) 0.144(3) Uani 1 1 d D U . . . C30_2 C 0.3199(7) 0.4619(6) 0.9264(3) 0.144(3) Uani 1 1 d D U . . . C31_2 C 0.2689(7) 0.4093(6) 0.9524(3) 0.149(3) Uani 1 1 d D U . . . H31_2 H 0.235375 0.414938 0.980570 0.178 Uiso 1 1 calc R U . . . C32_2 C 0.2680(9) 0.3522(7) 0.9373(3) 0.159(4) Uani 1 1 d D U . . . H32_2 H 0.232345 0.319082 0.954882 0.191 Uiso 1 1 calc R U . . . C33_2 C 0.3169(7) 0.3414(6) 0.8976(3) 0.157(3) Uani 1 1 d D U . . . H33_2 H 0.318540 0.300176 0.888252 0.188 Uiso 1 1 calc R U . . . C34_2 C 0.3649(7) 0.3910(6) 0.8706(3) 0.147(3) Uani 1 1 d D U . . . C35_2 C 0.3197(7) 0.5233(6) 0.9453(3) 0.144(3) Uani 1 1 d D U . . . C36_2 C 0.2891(8) 0.5859(6) 0.9228(3) 0.149(3) Uani 1 1 d D U . . . H36_2 H 0.264579 0.591209 0.894646 0.178 Uiso 1 1 calc R U . . . C37_2 C 0.2943(8) 0.6413(6) 0.9413(3) 0.151(4) Uani 1 1 d D U . . . H37_2 H 0.265746 0.684169 0.927364 0.181 Uiso 1 1 calc R U . . . C38_2 C 0.3416(8) 0.6339(6) 0.9805(3) 0.151(3) Uani 1 1 d D U . . . C39_2 C 0.3658(8) 0.5710(6) 1.0039(3) 0.153(4) Uani 1 1 d D U . . . H39_2 H 0.385491 0.565754 1.032797 0.183 Uiso 1 1 calc R U . . . C40_2 C 0.3616(8) 0.5157(6) 0.9857(3) 0.149(3) Uani 1 1 d D U . . . H40_2 H 0.387116 0.472752 1.000503 0.179 Uiso 1 1 calc R U . . . C41_2 C 0.3527(9) 0.6943(6) 0.9997(4) 0.171(4) Uani 1 1 d D U . . . C42_2 C 0.3638(14) 0.7536(7) 0.9653(4) 0.229(7) Uani 1 1 d D U . . . H42A_2 H 0.427012 0.743194 0.945020 0.344 Uiso 1 1 calc R U . . . H42B_2 H 0.299823 0.765286 0.949211 0.344 Uiso 1 1 calc R U . . . H42C_2 H 0.371879 0.790872 0.979115 0.344 Uiso 1 1 calc R U . . . C43_2 C 0.4555(18) 0.6821(9) 1.0223(8) 0.373(14) Uani 1 1 d D U . . . H43A_2 H 0.516539 0.668387 1.001841 0.560 Uiso 1 1 calc R U . . . H43B_2 H 0.464853 0.722890 1.031823 0.560 Uiso 1 1 calc R U . . . H43C_2 H 0.451214 0.647133 1.047630 0.560 Uiso 1 1 calc R U . . . C44_2 C 0.2573(19) 0.7149(12) 1.0277(8) 0.403(15) Uani 1 1 d D U . . . H44A_2 H 0.244913 0.678315 1.051128 0.604 Uiso 1 1 calc R U . . . H44B_2 H 0.267465 0.752965 1.040313 0.604 Uiso 1 1 calc R U . . . H44C_2 H 0.195409 0.727379 1.010409 0.604 Uiso 1 1 calc R U . . . C45_2 C 0.4235(7) 0.3792(6) 0.8285(3) 0.162(3) Uani 1 1 d D U . . . C46_2 C 0.5298(8) 0.3456(7) 0.8267(4) 0.180(5) Uani 1 1 d D U . . . H46_2 H 0.559163 0.325984 0.853443 0.216 Uiso 1 1 calc R U . . . C47_2 C 0.5919(9) 0.3400(8) 0.7893(4) 0.206(6) Uani 1 1 d D U . . . H47_2 H 0.665415 0.321081 0.789886 0.247 Uiso 1 1 calc R U . . . C48_2 C 0.5476(10) 0.3620(7) 0.7497(4) 0.207(5) Uani 1 1 d D U . . . C49_2 C 0.4410(10) 0.3963(7) 0.7505(4) 0.196(6) Uani 1 1 d D U . . . H49_2 H 0.411216 0.416320 0.723987 0.235 Uiso 1 1 calc R U . . . C50_2 C 0.3827(9) 0.4004(7) 0.7884(4) 0.203(6) Uani 1 1 d D U . . . H50_2 H 0.309032 0.418923 0.787937 0.244 Uiso 1 1 calc R U . . . C51_2 C 0.6104(12) 0.3592(8) 0.7051(4) 0.219(6) Uani 1 1 d D U . . . C52_2 C 0.7261(11) 0.3263(10) 0.7103(5) 0.270(9) Uani 1 1 d D U . . . H52A_2 H 0.727501 0.280707 0.725394 0.405 Uiso 1 1 calc R U . . . H52B_2 H 0.765681 0.326064 0.681435 0.405 Uiso 1 1 calc R U . . . H52C_2 H 0.759397 0.350998 0.727366 0.405 Uiso 1 1 calc R U . . . C53_2 C 0.6265(16) 0.4250(9) 0.6824(5) 0.274(8) Uani 1 1 d D U . . . H53A_2 H 0.659517 0.446922 0.701310 0.412 Uiso 1 1 calc R U . . . H53B_2 H 0.673610 0.420690 0.655526 0.412 Uiso 1 1 calc R U . . . H53C_2 H 0.557357 0.451316 0.675141 0.412 Uiso 1 1 calc R U . . . C54_2 C 0.5601(15) 0.3251(9) 0.6766(5) 0.265(7) Uani 1 1 d D U . . . H54A_2 H 0.549584 0.281129 0.692079 0.398 Uiso 1 1 calc R U . . . H54B_2 H 0.490746 0.351208 0.669344 0.398 Uiso 1 1 calc R U . . . H54C_2 H 0.606999 0.320582 0.649729 0.398 Uiso 1 1 calc R U . . . C55_2 C 0.9465(8) 0.8524(6) 0.5675(3) 0.150(3) Uani 1 1 d D U . . . C56_2 C 0.9781(7) 0.9140(6) 0.5611(3) 0.154(3) Uani 1 1 d D U . . . C57_2 C 1.0637(8) 0.9239(7) 0.5270(3) 0.156(4) Uani 1 1 d D U . . . H57_2 H 1.090267 0.964759 0.520740 0.187 Uiso 1 1 calc R U . . . C58_2 C 1.1072(9) 0.8726(6) 0.5031(4) 0.161(4) Uani 1 1 d D U . . . H58_2 H 1.161945 0.879618 0.480174 0.193 Uiso 1 1 calc R U . . . C59_2 C 1.0733(8) 0.8140(6) 0.5120(3) 0.165(4) Uani 1 1 d D U . . . H59_2 H 1.107014 0.780497 0.495517 0.197 Uiso 1 1 calc R U . . . C60_2 C 0.9919(8) 0.7992(6) 0.5438(3) 0.153(3) Uani 1 1 d D U . . . C61_2 C 0.9309(8) 0.9701(6) 0.5857(3) 0.153(3) Uani 1 1 d D U . . . C62_2 C 0.9929(9) 0.9918(7) 0.6096(4) 0.162(3) Uani 1 1 d D U . . . H62_2 H 1.063940 0.969159 0.612712 0.194 Uiso 1 1 calc R U . . . C63_2 C 0.9559(9) 1.0468(7) 0.6302(4) 0.163(3) Uani 1 1 d D U . . . H63_2 H 1.000601 1.062475 0.646870 0.195 Uiso 1 1 calc R U . . . C64_2 C 0.8534(9) 1.0772(7) 0.6254(4) 0.168(3) Uani 1 1 d D U . . . C65_2 C 0.7892(9) 1.0582(6) 0.6015(4) 0.161(4) Uani 1 1 d D U . . . H65_2 H 0.719499 1.082617 0.597744 0.194 Uiso 1 1 calc R U . . . C66_2 C 0.8256(8) 1.0008(6) 0.5814(3) 0.159(3) Uani 1 1 d D U . . . H66_2 H 0.779759 0.984217 0.565789 0.191 Uiso 1 1 calc R U . . . C67_2 C 0.8114(10) 1.1399(7) 0.6471(4) 0.181(4) Uani 1 1 d D U . . . C68_2 C 0.7948(12) 1.2006(6) 0.6142(4) 0.202(5) Uani 1 1 d D U . . . H68A_2 H 0.861606 1.205028 0.595693 0.302 Uiso 1 1 calc R U . . . H68B_2 H 0.738735 1.197592 0.596052 0.302 Uiso 1 1 calc R U . . . H68C_2 H 0.772890 1.239245 0.628969 0.302 Uiso 1 1 calc R U . . . C69_2 C 0.8938(11) 1.1552(7) 0.6763(4) 0.206(5) Uani 1 1 d D U . . . H69A_2 H 0.910050 1.117388 0.699389 0.309 Uiso 1 1 calc R U . . . H69B_2 H 0.959748 1.163287 0.658146 0.309 Uiso 1 1 calc R U . . . H69C_2 H 0.862596 1.194571 0.689425 0.309 Uiso 1 1 calc R U . . . C70_2 C 0.7109(12) 1.1298(8) 0.6769(5) 0.229(6) Uani 1 1 d D U . . . H70A_2 H 0.725571 1.089281 0.698109 0.343 Uiso 1 1 calc R U . . . H70B_2 H 0.688065 1.167712 0.692441 0.343 Uiso 1 1 calc R U . . . H70C_2 H 0.653910 1.126059 0.659525 0.343 Uiso 1 1 calc R U . . . C71_2 C 0.9507(8) 0.7374(6) 0.5551(3) 0.162(4) Uani 1 1 d D U . . . C72_2 C 0.8528(9) 0.7306(6) 0.5459(4) 0.177(5) Uani 1 1 d D U . . . H72_2 H 0.811849 0.766285 0.528621 0.212 Uiso 1 1 calc R U . . . C73_2 C 0.8099(9) 0.6720(6) 0.5614(5) 0.198(6) Uani 1 1 d D U . . . H73_2 H 0.737541 0.670600 0.557653 0.238 Uiso 1 1 calc R U . . . C74_2 C 0.8722(11) 0.6168(7) 0.5820(6) 0.222(7) Uani 1 1 d D U . . . C75_2 C 0.9774(11) 0.6215(7) 0.5877(5) 0.220(7) Uani 1 1 d D U . . . H75_2 H 1.022742 0.583981 0.601227 0.264 Uiso 1 1 calc R U . . . C76_2 C 1.0157(10) 0.6803(6) 0.5739(4) 0.193(6) Uani 1 1 d D U . . . H76_2 H 1.088077 0.682132 0.577270 0.232 Uiso 1 1 calc R U . . . C77_2 C 0.8169(16) 0.5558(9) 0.5968(8) 0.302(10) Uani 1 1 d D U . . . C78_2 C 0.7019(17) 0.5769(11) 0.6206(10) 0.391(15) Uani 1 1 d D U . . . H78A_2 H 0.655275 0.604312 0.599262 0.587 Uiso 1 1 calc R U . . . H78B_2 H 0.671114 0.537193 0.633579 0.587 Uiso 1 1 calc R U . . . H78C_2 H 0.708250 0.602141 0.643480 0.587 Uiso 1 1 calc R U . . . C79_2 C 0.799(4) 0.5225(16) 0.5604(11) 0.55(2) Uani 1 1 d D U . . . H79A_2 H 0.755716 0.554229 0.539675 0.832 Uiso 1 1 calc R U . . . H79B_2 H 0.867872 0.506184 0.545451 0.832 Uiso 1 1 calc R U . . . H79C_2 H 0.760864 0.485273 0.572195 0.832 Uiso 1 1 calc R U . . . C80_2 C 0.879(2) 0.5159(11) 0.6305(11) 0.52(2) Uani 1 1 d D U . . . H80A_2 H 0.885831 0.542782 0.652497 0.779 Uiso 1 1 calc R U . . . H80B_2 H 0.843773 0.478396 0.644333 0.779 Uiso 1 1 calc R U . . . H80C_2 H 0.950781 0.499307 0.617589 0.779 Uiso 1 1 calc R U . . . C81_2 C 0.2544(6) 0.7188(5) 0.6866(3) 0.166(3) Uani 1 1 d D U . . . H81A_2 H 0.215293 0.764719 0.682899 0.199 Uiso 1 1 calc R U . . . H81B_2 H 0.219232 0.693085 0.712332 0.199 Uiso 1 1 calc R U . . . C82_2 C 0.2496(9) 0.6885(6) 0.6461(4) 0.191(4) Uani 1 1 d D U . . . H82A_2 H 0.174105 0.685268 0.643589 0.230 Uiso 1 1 calc R U . . . H82B_2 H 0.273905 0.718616 0.620102 0.230 Uiso 1 1 calc R U . . . C83_2 C 0.3160(11) 0.6210(6) 0.6459(4) 0.202(4) Uani 1 1 d D U . . . H83A_2 H 0.295572 0.591369 0.672905 0.242 Uiso 1 1 calc R U . . . H83B_2 H 0.392437 0.624504 0.645954 0.242 Uiso 1 1 calc R U . . . C84_2 C 0.3019(10) 0.5906(6) 0.6063(4) 0.199(4) Uani 1 1 d D U . . . H84A_2 H 0.227129 0.582716 0.607806 0.239 Uiso 1 1 calc R U . . . H84B_2 H 0.315492 0.622067 0.579307 0.239 Uiso 1 1 calc R U . . . C85_2 C 0.3777(13) 0.5259(8) 0.6045(5) 0.233(6) Uani 1 1 d D U . . . H85A_2 H 0.452024 0.533018 0.605413 0.280 Uiso 1 1 calc R U . . . H85B_2 H 0.360106 0.493175 0.630278 0.280 Uiso 1 1 calc R U . . . C86_2 C 0.3695(15) 0.4990(9) 0.5633(6) 0.261(7) Uani 1 1 d D U . . . H86A_2 H 0.389825 0.531686 0.537906 0.314 Uiso 1 1 calc R U . . . H86B_2 H 0.293748 0.495336 0.561867 0.314 Uiso 1 1 calc R U . . . C87_2 C 0.4382(15) 0.4318(11) 0.5586(10) 0.334(12) Uani 1 1 d D U . . . H87A_2 H 0.423736 0.418048 0.531473 0.401 Uiso 1 1 calc R U . . . H87B_2 H 0.417446 0.398413 0.583461 0.401 Uiso 1 1 calc R U . . . C88_2 C 0.5590(13) 0.4333(8) 0.5574(5) 0.234(8) Uani 1 1 d D U . . . H88A_2 H 0.576940 0.472774 0.537018 0.281 Uiso 1 1 calc R U . . . H88B_2 H 0.576327 0.437042 0.586802 0.281 Uiso 1 1 calc R U . . . C89_2 C 0.6266(16) 0.3712(10) 0.5429(7) 0.284(11) Uani 1 1 d D U . . . H89A_2 H 0.605905 0.332196 0.563066 0.341 Uiso 1 1 calc R U . . . H89B_2 H 0.608239 0.368233 0.513552 0.341 Uiso 1 1 calc R U . . . C90_2 C 0.7479(16) 0.3667(11) 0.5412(8) 0.315(12) Uani 1 1 d D U . . . H90A_2 H 0.783112 0.325175 0.531573 0.473 Uiso 1 1 calc R U . . . H90B_2 H 0.770308 0.404134 0.520603 0.473 Uiso 1 1 calc R U . . . H90C_2 H 0.767966 0.367982 0.570275 0.473 Uiso 1 1 calc R U . . . C91_2 C 1.0439(7) 0.6089(6) 0.7708(3) 0.180(4) Uani 1 1 d D U . . . H91A_2 H 1.064809 0.653059 0.768255 0.217 Uiso 1 1 calc R U . . . H91B_2 H 1.063878 0.583309 0.799331 0.217 Uiso 1 1 calc R U . . . C92_2 C 1.1056(8) 0.5747(6) 0.7354(4) 0.195(4) Uani 1 1 d D U . . . H92A_2 H 1.182822 0.574739 0.736653 0.234 Uiso 1 1 calc R U . . . H92B_2 H 1.085405 0.600136 0.706906 0.234 Uiso 1 1 calc R U . . . C93_2 C 1.0882(12) 0.5044(6) 0.7378(4) 0.221(5) Uani 1 1 d D U . . . H93A_2 H 1.011522 0.504216 0.735605 0.266 Uiso 1 1 calc R U . . . H93B_2 H 1.106790 0.478982 0.766558 0.266 Uiso 1 1 calc R U . . . C94_2 C 1.1558(11) 0.4701(7) 0.7014(4) 0.216(5) Uani 1 1 d D U . . . H94A_2 H 1.138444 0.497052 0.672997 0.259 Uiso 1 1 calc R U . . . H94B_2 H 1.232198 0.470344 0.704276 0.259 Uiso 1 1 calc R U . . . C95_2 C 1.1421(16) 0.3994(9) 0.7004(7) 0.291(9) Uani 1 1 d D U . . . H95A_2 H 1.065828 0.398175 0.697887 0.349 Uiso 1 1 calc R U . . . H95B_2 H 1.162165 0.371323 0.728151 0.349 Uiso 1 1 calc R U . . . C96_2 C 1.2103(15) 0.3707(14) 0.6624(8) 0.356(13) Uani 1 1 d D U . . . H96A_2 H 1.252981 0.404414 0.646654 0.427 Uiso 1 1 calc R U . . . H96B_2 H 1.261342 0.332128 0.674745 0.427 Uiso 1 1 calc R U . . . C97_2 C 1.153(3) 0.349(3) 0.6297(9) 0.58(4) Uani 1 1 d D U . . . H97A_2 H 1.089125 0.382817 0.622363 0.691 Uiso 1 1 calc R U . . . H97B_2 H 1.127621 0.306894 0.642316 0.691 Uiso 1 1 calc R U . . . C98_2 C 1.227(2) 0.340(2) 0.5881(10) 0.51(2) Uani 1 1 d D U . . . H98A_2 H 1.286142 0.366316 0.586227 0.613 Uiso 1 1 calc R U . . . H98B_2 H 1.259293 0.293185 0.589078 0.613 Uiso 1 1 calc R U . . . C99_2 C 1.164(3) 0.364(2) 0.5480(8) 0.55(3) Uani 1 1 d D U . . . H99A_2 H 1.203451 0.344843 0.522791 0.656 Uiso 1 1 calc R U . . . H99B_2 H 1.155758 0.412775 0.540594 0.656 Uiso 1 1 calc R U . . . C100_2 C 1.051(3) 0.3427(13) 0.5570(13) 0.44(2) Uani 1 1 d D U . . . H10A_2 H 1.011329 0.358273 0.530974 0.661 Uiso 1 1 calc R U . . . H10B_2 H 1.058474 0.294394 0.563861 0.661 Uiso 1 1 calc R U . . . H10C_2 H 1.010844 0.362235 0.581640 0.661 Uiso 1 1 calc R U . . . 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 0.101(4) 0.242(7) 0.135(5) 0.121(5) -0.035(3) -0.068(4) O2_1 0.097(4) 0.278(8) 0.131(5) 0.124(5) -0.043(3) -0.073(5) O3_1 0.103(4) 0.232(7) 0.110(4) 0.092(5) -0.027(3) -0.059(4) O4_1 0.091(3) 0.245(8) 0.128(5) 0.102(5) -0.015(3) -0.051(4) N1_1 0.086(4) 0.223(7) 0.124(5) 0.097(5) -0.035(4) -0.053(4) N2_1 0.094(4) 0.211(8) 0.116(4) 0.102(5) -0.035(4) -0.055(5) C1_1 0.098(4) 0.182(9) 0.134(7) 0.084(7) -0.039(5) -0.048(6) C2_1 0.095(4) 0.193(10) 0.131(7) 0.086(6) -0.045(5) -0.059(6) C3_1 0.099(4) 0.179(9) 0.122(6) 0.070(6) -0.042(5) -0.055(5) C4_1 0.093(4) 0.163(8) 0.109(6) 0.060(5) -0.029(4) -0.038(5) C5_1 0.088(4) 0.209(10) 0.133(7) 0.088(7) -0.029(5) -0.040(6) C6_1 0.089(5) 0.257(13) 0.143(8) 0.117(8) -0.032(5) -0.052(6) C7_1 0.088(4) 0.186(9) 0.126(7) 0.080(6) -0.031(5) -0.043(5) C8_1 0.098(5) 0.208(10) 0.127(7) 0.089(7) -0.044(5) -0.065(6) C9_1 0.095(4) 0.201(10) 0.130(7) 0.084(6) -0.038(4) -0.054(5) C10_1 0.098(5) 0.210(11) 0.167(9) 0.113(8) -0.041(6) -0.060(6) C11_1 0.090(4) 0.221(10) 0.121(6) 0.097(7) -0.032(5) -0.068(6) C12_1 0.095(4) 0.172(9) 0.112(6) 0.073(6) -0.030(4) -0.053(5) C13_1 0.095(4) 0.204(10) 0.101(6) 0.086(6) -0.024(4) -0.055(6) C14_1 0.086(4) 0.177(9) 0.123(6) 0.078(6) -0.037(4) -0.036(5) C15_1 0.088(4) 0.194(9) 0.104(6) 0.066(6) -0.023(4) -0.051(5) C16_1 0.087(4) 0.206(10) 0.127(7) 0.090(6) -0.032(5) -0.052(5) C17_1 0.091(4) 0.179(9) 0.135(7) 0.072(6) -0.035(5) -0.045(5) C18_1 0.095(5) 0.191(10) 0.143(8) 0.086(7) -0.041(5) -0.054(6) C19_1 0.078(4) 0.209(10) 0.116(6) 0.081(6) -0.026(4) -0.040(5) C20_1 0.090(4) 0.212(10) 0.116(6) 0.085(6) -0.033(5) -0.051(5) C21_1 0.076(4) 0.210(10) 0.143(7) 0.092(7) -0.029(4) -0.044(5) C22_1 0.093(5) 0.217(11) 0.136(7) 0.104(7) -0.039(5) -0.061(6) C23_1 0.086(4) 0.216(10) 0.124(7) 0.092(7) -0.034(5) -0.050(6) C24_1 0.084(4) 0.199(10) 0.118(6) 0.080(6) -0.031(4) -0.042(5) C25_1 0.085(4) 0.198(10) 0.108(6) 0.075(6) -0.021(4) -0.042(5) C26_1 0.086(4) 0.201(10) 0.124(7) 0.076(6) -0.031(5) -0.050(5) C27_1 0.091(4) 0.197(10) 0.124(7) 0.093(6) -0.030(4) -0.049(6) C28_1 0.092(4) 0.213(10) 0.109(6) 0.087(6) -0.026(4) -0.057(6) C29_1 0.072(5) 0.214(8) 0.133(6) 0.090(5) -0.031(5) -0.053(5) C30_1 0.110(7) 0.204(7) 0.130(5) 0.098(4) -0.042(5) -0.060(6) C31_1 0.085(6) 0.202(9) 0.146(7) 0.094(6) -0.037(5) -0.056(6) C32_1 0.097(7) 0.214(9) 0.141(7) 0.087(7) -0.043(6) -0.042(7) C33_1 0.105(6) 0.217(8) 0.130(6) 0.095(6) -0.038(5) -0.052(5) C34_1 0.085(6) 0.218(8) 0.121(5) 0.091(5) -0.027(4) -0.053(5) C35_1 0.100(6) 0.204(7) 0.118(5) 0.099(4) -0.039(4) -0.053(6) C36_1 0.101(7) 0.211(8) 0.121(7) 0.097(6) -0.043(5) -0.052(6) C37_1 0.127(8) 0.201(8) 0.131(7) 0.108(6) -0.031(5) -0.049(7) C38_1 0.089(5) 0.242(8) 0.133(6) 0.109(5) -0.036(4) -0.045(5) C39_1 0.093(7) 0.252(8) 0.102(6) 0.117(5) -0.023(5) -0.047(6) C40_1 0.068(5) 0.235(8) 0.143(7) 0.114(6) -0.028(4) -0.050(6) C41_1 0.129(7) 0.248(9) 0.126(6) 0.103(6) -0.030(5) -0.043(7) C42_1 0.189(11) 0.247(10) 0.157(9) 0.114(8) -0.063(9) -0.052(9) C43_1 0.107(6) 0.246(14) 0.229(13) 0.061(10) -0.037(7) -0.036(7) C44_1 0.145(9) 0.280(13) 0.133(7) 0.100(6) -0.043(6) -0.060(9) C45_1 0.098(6) 0.226(9) 0.124(5) 0.093(5) -0.039(4) -0.044(6) C46_1 0.120(7) 0.267(14) 0.139(7) 0.073(8) -0.035(6) -0.077(8) C47_1 0.140(8) 0.237(13) 0.149(7) 0.089(8) -0.048(6) -0.075(8) C48_1 0.123(7) 0.240(12) 0.139(6) 0.070(7) -0.046(5) -0.047(7) C49_1 0.160(9) 0.288(16) 0.129(6) 0.079(9) -0.033(7) -0.104(9) C50_1 0.140(8) 0.300(15) 0.120(5) 0.093(8) -0.039(6) -0.097(9) C51_1 0.197(11) 0.214(12) 0.168(8) 0.032(8) -0.057(9) -0.055(10) C52_1 0.264(13) 0.56(3) 0.202(16) 0.068(19) -0.099(13) -0.222(18) C53_1 0.60(4) 0.370(19) 0.48(4) -0.17(2) -0.39(3) 0.21(3) C54_1 0.38(3) 0.377(19) 0.140(10) 0.112(12) -0.108(13) -0.184(19) C55_1 0.077(4) 0.206(7) 0.105(6) 0.077(5) -0.017(4) -0.057(5) C56_1 0.101(5) 0.198(7) 0.087(5) 0.087(4) -0.032(4) -0.053(5) C57_1 0.119(6) 0.212(9) 0.094(6) 0.072(5) -0.034(5) -0.071(6) C58_1 0.096(5) 0.188(9) 0.101(6) 0.076(5) -0.028(5) -0.055(6) C59_1 0.085(5) 0.206(8) 0.119(6) 0.084(5) -0.033(4) -0.044(5) C60_1 0.086(4) 0.198(6) 0.111(6) 0.081(4) -0.026(4) -0.058(5) C61_1 0.097(5) 0.194(7) 0.091(6) 0.085(4) -0.038(4) -0.045(5) C62_1 0.105(5) 0.216(10) 0.110(8) 0.074(6) -0.035(5) -0.035(7) C63_1 0.124(6) 0.213(11) 0.113(8) 0.068(6) -0.046(6) -0.026(7) C64_1 0.145(7) 0.220(8) 0.110(7) 0.082(6) -0.070(6) -0.034(7) C65_1 0.124(6) 0.205(10) 0.136(9) 0.094(6) -0.059(5) -0.068(7) C66_1 0.108(5) 0.212(9) 0.109(7) 0.086(5) -0.044(5) -0.059(6) C67_1 0.212(10) 0.240(9) 0.104(7) 0.076(6) -0.069(6) -0.069(9) C68_1 0.204(12) 0.220(9) 0.159(10) 0.076(8) -0.054(9) -0.069(10) C69_1 0.45(2) 0.254(16) 0.193(13) 0.034(10) 0.082(16) -0.114(19) C70_1 0.244(12) 0.33(2) 0.36(2) -0.12(2) -0.184(14) 0.038(15) C71_1 0.106(4) 0.209(7) 0.121(7) 0.094(6) -0.041(5) -0.048(5) C72_1 0.113(6) 0.215(9) 0.132(7) 0.091(8) -0.031(6) -0.058(5) C73_1 0.133(5) 0.185(9) 0.155(9) 0.063(8) -0.033(7) -0.054(6) C74_1 0.123(5) 0.221(9) 0.164(9) 0.099(8) -0.052(6) -0.048(6) C75_1 0.118(6) 0.206(10) 0.169(10) 0.078(9) -0.029(7) -0.037(5) C76_1 0.098(4) 0.214(9) 0.129(7) 0.090(7) -0.036(5) -0.046(5) C77_1 0.168(9) 0.180(11) 0.173(10) 0.051(7) -0.062(7) -0.032(6) C78_1 0.186(13) 0.223(14) 0.324(19) 0.039(12) -0.154(13) -0.012(9) C79_1 0.239(15) 0.219(13) 0.201(12) 0.103(11) -0.063(10) -0.060(10) C80_1 0.30(2) 0.278(17) 0.144(10) 0.081(9) -0.043(9) 0.050(13) C81_1 0.089(5) 0.295(13) 0.169(9) 0.133(7) -0.034(6) -0.068(7) C82_1 0.085(8) 0.41(2) 0.304(18) 0.012(15) 0.011(9) -0.085(11) C83_1 0.119(10) 0.371(19) 0.214(14) 0.073(10) -0.034(9) -0.073(12) C84_1 0.111(10) 0.41(2) 0.231(16) 0.054(12) -0.028(9) -0.074(11) C85_1 0.22(2) 0.53(4) 0.38(3) -0.08(3) 0.023(19) -0.16(2) C86_1 0.183(18) 0.61(3) 0.38(3) -0.11(2) 0.017(17) -0.18(2) C87_1 0.31(3) 0.50(3) 0.33(3) -0.010(19) -0.06(2) -0.18(3) C88_1 0.64(5) 0.40(3) 0.24(3) -0.10(2) -0.04(3) -0.05(3) C89_1 0.75(6) 0.44(3) 0.18(2) -0.12(2) 0.06(3) -0.14(4) C90_1 0.91(7) 0.31(3) 0.162(17) 0.045(18) 0.02(3) -0.17(3) C91_1 0.082(5) 0.307(11) 0.131(7) 0.123(7) -0.033(5) -0.075(6) C92_1 0.138(9) 0.287(10) 0.184(10) 0.118(8) -0.062(8) -0.104(8) C93_1 0.165(11) 0.265(10) 0.251(14) 0.119(9) -0.108(11) -0.109(9) C94_1 0.103(7) 0.306(11) 0.160(9) 0.112(8) -0.032(7) -0.072(8) C95_1 0.26(2) 0.339(17) 0.42(3) -0.002(18) -0.13(2) -0.034(18) C96_1 0.248(18) 0.36(2) 0.41(3) 0.007(19) -0.078(17) -0.129(18) C97_1 0.32(2) 0.25(2) 0.37(2) 0.097(18) -0.120(18) -0.110(19) C98_1 0.33(2) 0.30(3) 0.44(4) -0.08(3) -0.02(2) -0.07(2) C99_1 0.45(3) 0.46(5) 0.38(4) -0.16(4) -0.01(3) -0.17(4) C100_1 0.45(3) 0.38(4) 0.44(4) -0.15(3) 0.10(3) -0.12(4) O1_2 0.100(4) 0.214(7) 0.130(5) 0.096(5) -0.033(3) -0.048(4) O2_2 0.092(3) 0.226(7) 0.131(5) 0.094(5) -0.031(3) -0.046(4) O3_2 0.099(4) 0.241(8) 0.131(5) 0.103(5) -0.029(3) -0.054(4) O4_2 0.096(4) 0.242(8) 0.128(5) 0.105(5) -0.033(3) -0.066(4) N1_2 0.088(4) 0.216(7) 0.115(5) 0.090(5) -0.029(4) -0.059(5) N2_2 0.097(4) 0.200(8) 0.121(5) 0.091(5) -0.032(3) -0.049(4) C1_2 0.088(4) 0.190(10) 0.123(7) 0.071(6) -0.020(5) -0.044(5) C2_2 0.092(4) 0.192(10) 0.134(7) 0.071(6) -0.027(5) -0.057(6) C3_2 0.091(4) 0.192(10) 0.121(7) 0.061(6) -0.025(4) -0.049(5) C4_2 0.080(4) 0.199(10) 0.131(7) 0.073(6) -0.017(4) -0.036(5) C5_2 0.089(4) 0.183(9) 0.119(6) 0.071(6) -0.022(4) -0.037(5) C6_2 0.096(5) 0.268(13) 0.143(8) 0.119(8) -0.039(5) -0.069(7) C7_2 0.088(4) 0.212(10) 0.107(6) 0.079(6) -0.025(4) -0.048(5) C8_2 0.080(4) 0.201(10) 0.117(6) 0.065(6) -0.020(4) -0.043(5) C9_2 0.088(5) 0.285(13) 0.141(7) 0.119(8) -0.043(5) -0.073(7) C10_2 0.085(4) 0.215(11) 0.136(7) 0.098(7) -0.025(5) -0.034(6) C11_2 0.082(4) 0.186(9) 0.130(7) 0.069(6) -0.033(5) -0.041(5) C12_2 0.091(4) 0.184(9) 0.139(7) 0.086(6) -0.041(5) -0.047(5) C13_2 0.091(4) 0.185(10) 0.139(7) 0.083(7) -0.031(5) -0.037(5) C14_2 0.090(4) 0.200(10) 0.141(7) 0.089(7) -0.036(5) -0.051(6) C15_2 0.088(4) 0.181(9) 0.129(7) 0.079(6) -0.036(5) -0.053(5) C16_2 0.082(4) 0.191(10) 0.140(7) 0.084(6) -0.026(5) -0.051(5) C17_2 0.094(4) 0.206(10) 0.116(6) 0.087(6) -0.038(5) -0.063(6) C18_2 0.092(5) 0.222(11) 0.127(7) 0.095(7) -0.031(5) -0.057(6) C19_2 0.093(4) 0.221(11) 0.129(7) 0.099(7) -0.037(5) -0.067(6) C20_2 0.093(5) 0.206(10) 0.140(7) 0.093(7) -0.037(5) -0.059(6) C21_2 0.092(4) 0.221(10) 0.122(7) 0.094(6) -0.031(4) -0.060(5) C22_2 0.087(4) 0.241(11) 0.121(7) 0.106(7) -0.023(5) -0.049(6) C23_2 0.094(5) 0.215(11) 0.123(7) 0.085(7) -0.033(5) -0.056(6) C24_2 0.086(4) 0.185(9) 0.128(7) 0.074(6) -0.025(4) -0.046(5) C25_2 0.089(4) 0.208(10) 0.111(6) 0.073(6) -0.024(4) -0.044(5) C26_2 0.093(5) 0.209(10) 0.128(7) 0.087(7) -0.029(5) -0.050(6) C27_2 0.096(4) 0.211(11) 0.123(7) 0.088(7) -0.029(4) -0.047(6) C28_2 0.098(5) 0.237(12) 0.143(7) 0.113(8) -0.034(5) -0.068(7) C29_2 0.087(5) 0.207(7) 0.118(5) 0.083(4) -0.040(4) -0.059(6) C30_2 0.087(5) 0.196(7) 0.120(5) 0.086(4) -0.028(4) -0.044(6) C31_2 0.094(5) 0.199(8) 0.128(6) 0.090(6) -0.038(5) -0.054(7) C32_2 0.127(7) 0.208(9) 0.121(7) 0.085(7) -0.027(5) -0.068(8) C33_2 0.099(6) 0.223(8) 0.131(6) 0.076(6) -0.034(5) -0.070(6) C34_2 0.092(5) 0.205(8) 0.125(5) 0.081(5) -0.038(4) -0.058(6) C35_2 0.103(6) 0.193(6) 0.102(5) 0.094(4) -0.021(4) -0.044(6) C36_2 0.110(6) 0.200(7) 0.111(6) 0.093(5) -0.036(5) -0.055(7) C37_2 0.119(7) 0.191(7) 0.115(6) 0.098(6) -0.024(5) -0.066(7) C38_2 0.106(6) 0.198(7) 0.120(6) 0.079(5) -0.034(5) -0.038(6) C39_2 0.121(7) 0.193(8) 0.115(7) 0.093(5) -0.030(6) -0.053(8) C40_2 0.108(6) 0.202(8) 0.107(6) 0.088(6) -0.032(5) -0.041(8) C41_2 0.150(8) 0.199(8) 0.145(8) 0.075(6) -0.029(6) -0.066(8) C42_2 0.280(17) 0.234(11) 0.167(11) 0.104(9) -0.078(10) -0.119(13) C43_2 0.45(2) 0.247(18) 0.46(3) 0.098(19) -0.36(2) -0.10(2) C44_2 0.41(2) 0.43(3) 0.40(3) -0.18(2) 0.24(2) -0.24(2) C45_2 0.099(5) 0.234(10) 0.131(5) 0.076(5) -0.027(4) -0.061(5) C46_2 0.104(6) 0.250(14) 0.156(7) 0.070(9) -0.028(5) -0.037(6) C47_2 0.112(7) 0.303(16) 0.162(7) 0.089(10) -0.014(5) -0.051(8) C48_2 0.167(8) 0.248(14) 0.153(6) 0.100(8) -0.006(6) -0.031(8) C49_2 0.159(8) 0.273(16) 0.124(6) 0.075(9) -0.038(6) -0.042(8) C50_2 0.132(7) 0.299(16) 0.130(6) 0.111(9) -0.028(5) -0.039(8) C51_2 0.166(8) 0.307(16) 0.155(8) 0.066(9) -0.010(7) -0.063(10) C52_2 0.145(8) 0.43(2) 0.184(13) 0.086(14) 0.004(8) -0.072(10) C53_2 0.272(18) 0.368(16) 0.149(11) 0.117(12) -0.013(11) -0.121(13) C54_2 0.225(16) 0.349(19) 0.201(13) 0.040(13) -0.074(12) -0.040(15) C55_2 0.097(6) 0.218(8) 0.114(6) 0.081(5) -0.037(4) -0.056(6) C56_2 0.096(6) 0.206(7) 0.126(7) 0.103(5) -0.041(4) -0.047(5) C57_2 0.104(7) 0.222(10) 0.118(8) 0.087(6) -0.039(5) -0.058(7) C58_2 0.106(7) 0.227(11) 0.119(8) 0.095(6) -0.032(5) -0.056(7) C59_2 0.121(7) 0.225(9) 0.123(7) 0.078(6) -0.025(5) -0.058(6) C60_2 0.102(6) 0.219(7) 0.109(7) 0.090(5) -0.034(4) -0.053(6) C61_2 0.099(6) 0.198(8) 0.132(7) 0.103(5) -0.032(5) -0.056(5) C62_2 0.100(6) 0.222(10) 0.136(9) 0.096(6) -0.017(5) -0.072(6) C63_2 0.117(6) 0.239(11) 0.108(8) 0.091(6) -0.029(6) -0.069(7) C64_2 0.114(6) 0.226(8) 0.131(7) 0.105(5) -0.019(5) -0.066(6) C65_2 0.109(7) 0.203(9) 0.133(8) 0.113(6) -0.035(5) -0.045(6) C66_2 0.106(5) 0.213(9) 0.118(7) 0.113(5) -0.025(5) -0.045(6) C67_2 0.142(8) 0.221(9) 0.149(9) 0.099(6) -0.030(6) -0.065(7) C68_2 0.236(14) 0.226(10) 0.128(8) 0.079(7) -0.075(8) -0.064(10) C69_2 0.192(11) 0.235(11) 0.166(9) 0.104(8) -0.075(8) -0.062(10) C70_2 0.186(10) 0.237(14) 0.235(15) 0.042(10) 0.030(9) -0.070(10) C71_2 0.118(6) 0.221(7) 0.127(7) 0.079(6) -0.043(6) -0.060(6) C72_2 0.146(8) 0.234(10) 0.138(8) 0.085(9) -0.066(7) -0.075(7) C73_2 0.118(7) 0.225(11) 0.229(14) 0.079(11) -0.046(8) -0.062(7) C74_2 0.164(9) 0.207(11) 0.268(17) 0.084(11) -0.059(10) -0.055(8) C75_2 0.194(10) 0.239(11) 0.206(13) 0.112(12) -0.106(11) -0.068(9) C76_2 0.161(9) 0.218(10) 0.179(11) 0.076(10) -0.070(9) -0.044(7) C77_2 0.243(15) 0.233(15) 0.40(3) 0.098(14) -0.024(15) -0.099(12) C78_2 0.237(15) 0.35(3) 0.51(4) 0.16(2) 0.03(2) -0.121(16) C79_2 0.74(7) 0.37(4) 0.63(5) -0.10(3) 0.03(3) -0.34(4) C80_2 0.31(2) 0.31(2) 0.86(5) 0.36(3) -0.24(3) -0.177(19) C81_2 0.079(4) 0.239(9) 0.134(6) 0.118(5) -0.027(5) -0.045(5) C82_2 0.123(8) 0.245(10) 0.188(9) 0.095(7) -0.072(7) -0.073(6) C83_2 0.154(10) 0.256(10) 0.170(9) 0.090(7) -0.056(8) -0.062(8) C84_2 0.145(9) 0.265(11) 0.160(9) 0.092(7) -0.035(8) -0.070(8) C85_2 0.182(13) 0.291(14) 0.204(13) 0.053(10) -0.047(12) -0.049(10) C86_2 0.243(16) 0.313(18) 0.207(14) 0.045(11) -0.069(15) -0.042(13) C87_2 0.269(15) 0.35(2) 0.39(3) -0.06(2) -0.05(2) -0.044(16) C88_2 0.267(14) 0.219(15) 0.184(14) 0.076(12) -0.062(13) -0.033(11) C89_2 0.320(19) 0.258(19) 0.224(18) 0.061(15) -0.047(19) 0.006(17) C90_2 0.314(18) 0.29(2) 0.28(2) 0.051(19) -0.04(2) 0.025(19) C91_2 0.092(5) 0.281(10) 0.128(7) 0.127(6) -0.044(5) -0.059(6) C92_2 0.098(6) 0.290(10) 0.156(8) 0.114(7) -0.028(5) -0.060(7) C93_2 0.179(12) 0.281(10) 0.166(10) 0.109(8) -0.050(8) -0.059(10) C94_2 0.174(12) 0.338(12) 0.129(9) 0.084(8) -0.059(7) -0.114(11) C95_2 0.193(17) 0.372(18) 0.31(2) -0.022(17) 0.003(15) -0.115(17) C96_2 0.170(17) 0.41(3) 0.46(3) -0.06(2) 0.064(19) -0.041(19) C97_2 0.61(7) 0.69(7) 0.46(3) -0.25(4) -0.01(3) -0.06(5) C98_2 0.46(4) 0.59(6) 0.52(4) -0.16(5) 0.03(3) -0.16(4) C99_2 0.57(5) 0.72(7) 0.46(3) -0.30(5) 0.00(4) -0.24(5) C100_2 0.44(4) 0.24(2) 0.64(7) -0.14(3) -0.04(4) 0.02(3) 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 C26_1 N1_1 C25_1 124.8(6) . . ? C26_1 N1_1 C29_1 117.0(6) . . ? C25_1 N1_1 C29_1 117.3(6) . . ? C28_1 N2_1 C27_1 124.7(6) . . ? C28_1 N2_1 C55_1 115.7(6) . . ? C27_1 N2_1 C55_1 117.8(6) . . ? C2_1 C1_1 C23_1 122.2(7) . . ? C2_1 C1_1 H1_1 118.9 . . ? C23_1 C1_1 H1_1 118.9 . . ? C1_1 C2_1 C3_1 120.3(7) . . ? C1_1 C2_1 C25_1 118.6(7) . . ? C3_1 C2_1 C25_1 121.0(7) . . ? C5_1 C3_1 C4_1 120.3(7) . . ? C5_1 C3_1 C2_1 120.2(7) . . ? C4_1 C3_1 C2_1 119.4(7) . . ? C24_1 C4_1 C3_1 119.9(6) . . ? C24_1 C4_1 C8_1 120.2(6) . . ? C3_1 C4_1 C8_1 119.7(7) . . ? C6_1 C5_1 C3_1 120.0(7) . . ? C6_1 C5_1 C26_1 118.9(7) . . ? C3_1 C5_1 C26_1 121.0(7) . . ? C5_1 C6_1 C7_1 122.5(8) . . ? C5_1 C6_1 H6_1 118.8 . . ? C7_1 C6_1 H6_1 118.8 . . ? C6_1 C7_1 C8_1 117.9(7) . . ? C6_1 C7_1 C9_1 123.5(7) . . ? C8_1 C7_1 C9_1 118.6(6) . . ? C12_1 C8_1 C7_1 120.3(6) . . ? C12_1 C8_1 C4_1 120.2(7) . . ? C7_1 C8_1 C4_1 119.5(6) . . ? C10_1 C9_1 C7_1 118.9(7) . . ? C10_1 C9_1 C81_1 119.0(7) . . ? C7_1 C9_1 C81_1 122.1(7) . . ? C9_1 C10_1 C11_1 122.9(7) . . ? C9_1 C10_1 H10_1 118.6 . . ? C11_1 C10_1 H10_1 118.6 . . ? C12_1 C11_1 C10_1 118.4(7) . . ? C12_1 C11_1 C13_1 120.1(7) . . ? C10_1 C11_1 C13_1 121.5(6) . . ? C11_1 C12_1 C8_1 120.9(7) . . ? C11_1 C12_1 C16_1 119.8(6) . . ? C8_1 C12_1 C16_1 119.3(6) . . ? C14_1 C13_1 C11_1 119.8(6) . . ? C14_1 C13_1 H13_1 120.1 . . ? C11_1 C13_1 H13_1 120.1 . . ? C13_1 C14_1 C15_1 120.3(6) . . ? C13_1 C14_1 C27_1 119.5(6) . . ? C15_1 C14_1 C27_1 120.1(6) . . ? C17_1 C15_1 C16_1 119.7(6) . . ? C17_1 C15_1 C14_1 120.0(7) . . ? C16_1 C15_1 C14_1 120.2(7) . . ? C15_1 C16_1 C12_1 119.6(6) . . ? C15_1 C16_1 C20_1 119.5(7) . . ? C12_1 C16_1 C20_1 120.8(6) . . ? C18_1 C17_1 C15_1 120.9(7) . . ? C18_1 C17_1 C28_1 118.0(7) . . ? C15_1 C17_1 C28_1 121.1(7) . . ? C17_1 C18_1 C19_1 121.7(7) . . ? C17_1 C18_1 H18_1 119.1 . . ? C19_1 C18_1 H18_1 119.1 . . ? C20_1 C19_1 C18_1 117.2(7) . . ? C20_1 C19_1 C21_1 120.5(6) . . ? C18_1 C19_1 C21_1 121.9(7) . . ? C19_1 C20_1 C24_1 120.0(7) . . ? C19_1 C20_1 C16_1 120.6(6) . . ? C24_1 C20_1 C16_1 119.0(7) . . ? C22_1 C21_1 C19_1 116.6(6) . . ? C22_1 C21_1 C91_1 121.4(7) . . ? C19_1 C21_1 C91_1 121.7(7) . . ? C21_1 C22_1 C23_1 124.4(7) . . ? C21_1 C22_1 H22_1 117.8 . . ? C23_1 C22_1 H22_1 117.8 . . ? C24_1 C23_1 C22_1 118.2(6) . . ? C24_1 C23_1 C1_1 118.1(7) . . ? C22_1 C23_1 C1_1 123.5(7) . . ? C4_1 C24_1 C23_1 119.9(6) . . ? C4_1 C24_1 C20_1 120.2(7) . . ? C23_1 C24_1 C20_1 119.7(7) . . ? O1_1 C25_1 N1_1 120.0(7) . . ? O1_1 C25_1 C2_1 124.2(7) . . ? N1_1 C25_1 C2_1 115.7(6) . . ? O2_1 C26_1 N1_1 119.2(7) . . ? O2_1 C26_1 C5_1 123.8(7) . . ? N1_1 C26_1 C5_1 116.9(7) . . ? O3_1 C27_1 N2_1 122.2(7) . . ? O3_1 C27_1 C14_1 121.4(7) . . ? N2_1 C27_1 C14_1 116.4(6) . . ? O4_1 C28_1 N2_1 118.8(7) . . ? O4_1 C28_1 C17_1 123.8(7) . . ? N2_1 C28_1 C17_1 116.3(7) . . ? C30_1 C29_1 C34_1 123.9(9) . . ? C30_1 C29_1 N1_1 120.0(11) . . ? C34_1 C29_1 N1_1 115.8(10) . . ? C29_1 C30_1 C31_1 116.2(12) . . ? C29_1 C30_1 C35_1 126.6(9) . . ? C31_1 C30_1 C35_1 117.1(10) . . ? C32_1 C31_1 C30_1 118.7(11) . . ? C32_1 C31_1 H31_1 120.6 . . ? C30_1 C31_1 H31_1 120.6 . . ? C33_1 C32_1 C31_1 122.9(10) . . ? C33_1 C32_1 H32_1 118.6 . . ? C31_1 C32_1 H32_1 118.6 . . ? C32_1 C33_1 C34_1 119.4(12) . . ? C32_1 C33_1 H33_1 120.3 . . ? C34_1 C33_1 H33_1 120.3 . . ? C33_1 C34_1 C29_1 118.5(10) . . ? C33_1 C34_1 C45_1 120.3(12) . . ? C29_1 C34_1 C45_1 121.2(9) . . ? C40_1 C35_1 C36_1 119.5(12) . . ? C40_1 C35_1 C30_1 118.2(10) . . ? C36_1 C35_1 C30_1 121.9(10) . . ? C35_1 C36_1 C37_1 120.3(10) . . ? C35_1 C36_1 H36_1 119.9 . . ? C37_1 C36_1 H36_1 119.9 . . ? C36_1 C37_1 C38_1 119.8(10) . . ? C36_1 C37_1 H37_1 120.1 . . ? C38_1 C37_1 H37_1 120.1 . . ? C39_1 C38_1 C37_1 116.9(12) . . ? C39_1 C38_1 C41_1 121.1(9) . . ? C37_1 C38_1 C41_1 121.8(9) . . ? C40_1 C39_1 C38_1 122.2(10) . . ? C40_1 C39_1 H39_1 118.9 . . ? C38_1 C39_1 H39_1 118.9 . . ? C39_1 C40_1 C35_1 120.3(10) . . ? C39_1 C40_1 H40_1 119.8 . . ? C35_1 C40_1 H40_1 119.8 . . ? C44_1 C41_1 C42_1 112.0(11) . . ? C44_1 C41_1 C38_1 111.3(10) . . ? C42_1 C41_1 C38_1 111.9(10) . . ? C44_1 C41_1 C43_1 106.9(10) . . ? C42_1 C41_1 C43_1 107.2(10) . . ? C38_1 C41_1 C43_1 107.2(11) . . ? 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_1 114.9(10) . . ? C50_1 C45_1 C34_1 126.3(9) . . ? C46_1 C45_1 C34_1 118.8(9) . . ? C47_1 C46_1 C45_1 123.2(10) . . ? C47_1 C46_1 H46_1 118.4 . . ? C45_1 C46_1 H46_1 118.4 . . ? C46_1 C47_1 C48_1 122.0(11) . . ? C46_1 C47_1 H47_1 119.0 . . ? C48_1 C47_1 H47_1 119.0 . . ? C47_1 C48_1 C49_1 115.9(11) . . ? C47_1 C48_1 C51_1 123.7(11) . . ? C49_1 C48_1 C51_1 120.4(10) . . ? C50_1 C49_1 C48_1 121.5(10) . . ? C50_1 C49_1 H49_1 119.2 . . ? C48_1 C49_1 H49_1 119.2 . . ? C49_1 C50_1 C45_1 122.3(10) . . ? C49_1 C50_1 H50_1 118.9 . . ? C45_1 C50_1 H50_1 118.9 . . ? C53_1 C51_1 C54_1 116.8(18) . . ? C53_1 C51_1 C48_1 111.6(13) . . ? C54_1 C51_1 C48_1 111.9(12) . . ? C53_1 C51_1 C52_1 103.4(17) . . ? C54_1 C51_1 C52_1 101.7(14) . . ? C48_1 C51_1 C52_1 110.5(12) . . ? 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_1 126.2(9) . . ? C56_1 C55_1 N2_1 118.3(11) . . ? C60_1 C55_1 N2_1 114.4(9) . . ? C55_1 C56_1 C57_1 114.7(11) . . ? C55_1 C56_1 C61_1 126.8(8) . . ? C57_1 C56_1 C61_1 118.5(9) . . ? C58_1 C57_1 C56_1 119.7(10) . . ? C58_1 C57_1 H57_1 120.2 . . ? C56_1 C57_1 H57_1 120.2 . . ? C59_1 C58_1 C57_1 120.4(9) . . ? C59_1 C58_1 H58_1 119.8 . . ? C57_1 C58_1 H58_1 119.8 . . ? C58_1 C59_1 C60_1 124.8(12) . . ? C58_1 C59_1 H59_1 117.6 . . ? C60_1 C59_1 H59_1 117.6 . . ? C59_1 C60_1 C55_1 114.2(9) . . ? C59_1 C60_1 C71_1 127.2(12) . . ? C55_1 C60_1 C71_1 118.6(8) . . ? C62_1 C61_1 C66_1 121.9(13) . . ? C62_1 C61_1 C56_1 120.2(10) . . ? C66_1 C61_1 C56_1 117.8(10) . . ? C61_1 C62_1 C63_1 120.8(12) . . ? C61_1 C62_1 H62_1 119.6 . . ? C63_1 C62_1 H62_1 119.6 . . ? C64_1 C63_1 C62_1 116.8(14) . . ? C64_1 C63_1 H63_1 121.6 . . ? C62_1 C63_1 H63_1 121.6 . . ? C65_1 C64_1 C63_1 124.6(14) . . ? C65_1 C64_1 C67_1 116.8(12) . . ? C63_1 C64_1 C67_1 118.6(13) . . ? C64_1 C65_1 C66_1 117.6(11) . . ? C64_1 C65_1 H65_1 121.2 . . ? C66_1 C65_1 H65_1 121.2 . . ? C61_1 C66_1 C65_1 118.2(11) . . ? C61_1 C66_1 H66_1 120.9 . . ? C65_1 C66_1 H66_1 120.9 . . ? C68_1 C67_1 C70_1 109.8(13) . . ? C68_1 C67_1 C64_1 111.9(10) . . ? C70_1 C67_1 C64_1 110.7(12) . . ? C68_1 C67_1 C69_1 105.4(13) . . ? C70_1 C67_1 C69_1 106.0(13) . . ? C64_1 C67_1 C69_1 112.8(12) . . ? 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 . . ? C72_1 C71_1 C76_1 117.5(9) . . ? C72_1 C71_1 C60_1 122.5(8) . . ? C76_1 C71_1 C60_1 120.0(8) . . ? C71_1 C72_1 C73_1 122.0(9) . . ? C71_1 C72_1 H72_1 119.0 . . ? C73_1 C72_1 H72_1 119.0 . . ? C74_1 C73_1 C72_1 119.3(9) . . ? C74_1 C73_1 H73_1 120.3 . . ? C72_1 C73_1 H73_1 120.3 . . ? C75_1 C74_1 C73_1 118.5(9) . . ? C75_1 C74_1 C77_1 119.9(10) . . ? C73_1 C74_1 C77_1 121.5(10) . . ? C76_1 C75_1 C74_1 119.8(10) . . ? C76_1 C75_1 H75_1 120.1 . . ? C74_1 C75_1 H75_1 120.1 . . ? C75_1 C76_1 C71_1 122.5(9) . . ? C75_1 C76_1 H76_1 118.7 . . ? C71_1 C76_1 H76_1 118.7 . . ? C80_1 C77_1 C79_1 112.3(14) . . ? C80_1 C77_1 C74_1 109.0(11) . . ? C79_1 C77_1 C74_1 112.9(11) . . ? C80_1 C77_1 C78_1 105.0(14) . . ? C79_1 C77_1 C78_1 107.9(12) . . ? C74_1 C77_1 C78_1 109.3(11) . . ? 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 . . ? C82_1 C81_1 C9_1 111.9(10) . . ? C82_1 C81_1 H81A_1 109.2 . . ? C9_1 C81_1 H81A_1 109.2 . . ? C82_1 C81_1 H81B_1 109.2 . . ? C9_1 C81_1 H81B_1 109.2 . . ? H81A_1 C81_1 H81B_1 107.9 . . ? C83_1 C82_1 C81_1 120.0(12) . . ? C83_1 C82_1 H82A_1 107.3 . . ? C81_1 C82_1 H82A_1 107.3 . . ? C83_1 C82_1 H82B_1 107.3 . . ? C81_1 C82_1 H82B_1 107.3 . . ? H82A_1 C82_1 H82B_1 106.9 . . ? C82_1 C83_1 C84_1 118.7(12) . . ? C82_1 C83_1 H83A_1 107.6 . . ? C84_1 C83_1 H83A_1 107.6 . . ? C82_1 C83_1 H83B_1 107.6 . . ? C84_1 C83_1 H83B_1 107.6 . . ? H83A_1 C83_1 H83B_1 107.1 . . ? C83_1 C84_1 C85_1 111.8(12) . . ? C83_1 C84_1 H84A_1 109.3 . . ? C85_1 C84_1 H84A_1 109.3 . . ? C83_1 C84_1 H84B_1 109.3 . . ? C85_1 C84_1 H84B_1 109.3 . . ? H84A_1 C84_1 H84B_1 107.9 . . ? C84_1 C85_1 C86_1 106.2(14) . . ? C84_1 C85_1 H85A_1 110.5 . . ? C86_1 C85_1 H85A_1 110.5 . . ? C84_1 C85_1 H85B_1 110.5 . . ? C86_1 C85_1 H85B_1 110.5 . . ? H85A_1 C85_1 H85B_1 108.7 . . ? C85_1 C86_1 C87_1 114.1(15) . . ? C85_1 C86_1 H86A_1 108.7 . . ? C87_1 C86_1 H86A_1 108.7 . . ? C85_1 C86_1 H86B_1 108.7 . . ? C87_1 C86_1 H86B_1 108.7 . . ? H86A_1 C86_1 H86B_1 107.6 . . ? C88_1 C87_1 C86_1 107.6(17) . . ? C88_1 C87_1 H87A_1 110.2 . . ? C86_1 C87_1 H87A_1 110.2 . . ? C88_1 C87_1 H87B_1 110.2 . . ? C86_1 C87_1 H87B_1 110.2 . . ? H87A_1 C87_1 H87B_1 108.5 . . ? C89_1 C88_1 C87_1 110.8(18) . . ? C89_1 C88_1 H88A_1 109.5 . . ? C87_1 C88_1 H88A_1 109.5 . . ? C89_1 C88_1 H88B_1 109.5 . . ? C87_1 C88_1 H88B_1 109.5 . . ? H88A_1 C88_1 H88B_1 108.1 . . ? C90_1 C89_1 C88_1 118.3(19) . . ? C90_1 C89_1 H89A_1 107.7 . . ? C88_1 C89_1 H89A_1 107.7 . . ? C90_1 C89_1 H89B_1 107.7 . . ? C88_1 C89_1 H89B_1 107.7 . . ? H89A_1 C89_1 H89B_1 107.1 . . ? 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 . . ? C92_1 C91_1 C21_1 113.4(10) . . ? C92_1 C91_1 H91A_1 108.9 . . ? C21_1 C91_1 H91A_1 108.9 . . ? C92_1 C91_1 H91B_1 108.9 . . ? C21_1 C91_1 H91B_1 108.9 . . ? H91A_1 C91_1 H91B_1 107.7 . . ? C93_1 C92_1 C91_1 114.1(10) . . ? C93_1 C92_1 H92A_1 108.7 . . ? C91_1 C92_1 H92A_1 108.7 . . ? C93_1 C92_1 H92B_1 108.7 . . ? C91_1 C92_1 H92B_1 108.7 . . ? H92A_1 C92_1 H92B_1 107.6 . . ? C92_1 C93_1 C94_1 114.5(10) . . ? C92_1 C93_1 H93A_1 108.6 . . ? C94_1 C93_1 H93A_1 108.6 . . ? C92_1 C93_1 H93B_1 108.6 . . ? C94_1 C93_1 H93B_1 108.6 . . ? H93A_1 C93_1 H93B_1 107.6 . . ? C95_1 C94_1 C93_1 119.0(11) . . ? C95_1 C94_1 H94A_1 107.6 . . ? C93_1 C94_1 H94A_1 107.6 . . ? C95_1 C94_1 H94B_1 107.6 . . ? C93_1 C94_1 H94B_1 107.6 . . ? H94A_1 C94_1 H94B_1 107.0 . . ? C94_1 C95_1 C96_1 116.3(16) . . ? C94_1 C95_1 H95A_1 108.2 . . ? C96_1 C95_1 H95A_1 108.2 . . ? C94_1 C95_1 H95B_1 108.2 . . ? C96_1 C95_1 H95B_1 108.2 . . ? H95A_1 C95_1 H95B_1 107.4 . . ? C97_1 C96_1 C95_1 117.8(17) . . ? C97_1 C96_1 H96A_1 107.9 . . ? C95_1 C96_1 H96A_1 107.9 . . ? C97_1 C96_1 H96B_1 107.9 . . ? C95_1 C96_1 H96B_1 107.9 . . ? H96A_1 C96_1 H96B_1 107.2 . . ? C96_1 C97_1 C98_1 115.8(17) . . ? C96_1 C97_1 H97A_1 108.3 . . ? C98_1 C97_1 H97A_1 108.3 . . ? C96_1 C97_1 H97B_1 108.3 . . ? C98_1 C97_1 H97B_1 108.3 . . ? H97A_1 C97_1 H97B_1 107.4 . . ? C97_1 C98_1 C99_1 112.9(19) . . ? C97_1 C98_1 H98A_1 109.0 . . ? C99_1 C98_1 H98A_1 109.0 . . ? C97_1 C98_1 H98B_1 109.0 . . ? C99_1 C98_1 H98B_1 109.0 . . ? H98A_1 C98_1 H98B_1 107.8 . . ? C98_1 C99_1 C100_1 111(2) . . ? C98_1 C99_1 H99A_1 109.4 . . ? C100_1 C99_1 H99A_1 109.4 . . ? C98_1 C99_1 H99B_1 109.4 . . ? C100_1 C99_1 H99B_1 109.4 . . ? H99A_1 C99_1 H99B_1 108.0 . . ? 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 . . ? C26_2 N1_2 C25_2 122.4(6) . . ? C26_2 N1_2 C29_2 120.2(6) . . ? C25_2 N1_2 C29_2 116.5(6) . . ? C28_2 N2_2 C27_2 124.6(6) . . ? C28_2 N2_2 C55_2 115.1(7) . . ? C27_2 N2_2 C55_2 118.9(6) . . ? C2_2 C1_2 C23_2 122.5(7) . . ? C2_2 C1_2 H1_2 118.8 . . ? C23_2 C1_2 H1_2 118.8 . . ? C1_2 C2_2 C3_2 121.9(7) . . ? C1_2 C2_2 C25_2 119.0(7) . . ? C3_2 C2_2 C25_2 119.2(7) . . ? C5_2 C3_2 C2_2 121.7(7) . . ? C5_2 C3_2 C4_2 120.0(7) . . ? C2_2 C3_2 C4_2 118.3(7) . . ? C24_2 C4_2 C3_2 120.2(7) . . ? C24_2 C4_2 C8_2 119.4(7) . . ? C3_2 C4_2 C8_2 119.9(7) . . ? C6_2 C5_2 C3_2 119.5(7) . . ? C6_2 C5_2 C26_2 120.0(7) . . ? C3_2 C5_2 C26_2 120.5(7) . . ? C5_2 C6_2 C7_2 122.9(8) . . ? C5_2 C6_2 H6_2 118.6 . . ? C7_2 C6_2 H6_2 118.6 . . ? C8_2 C7_2 C6_2 118.9(7) . . ? C8_2 C7_2 C9_2 118.4(7) . . ? C6_2 C7_2 C9_2 122.7(7) . . ? C12_2 C8_2 C7_2 121.2(7) . . ? C12_2 C8_2 C4_2 120.3(7) . . ? C7_2 C8_2 C4_2 118.4(7) . . ? C10_2 C9_2 C7_2 118.7(7) . . ? C10_2 C9_2 C81_2 118.5(7) . . ? C7_2 C9_2 C81_2 122.7(7) . . ? C9_2 C10_2 C11_2 122.8(7) . . ? C9_2 C10_2 H10_2 118.6 . . ? C11_2 C10_2 H10_2 118.6 . . ? C10_2 C11_2 C12_2 119.0(7) . . ? C10_2 C11_2 C13_2 123.7(7) . . ? C12_2 C11_2 C13_2 117.3(7) . . ? C8_2 C12_2 C11_2 119.7(7) . . ? C8_2 C12_2 C16_2 120.0(6) . . ? C11_2 C12_2 C16_2 120.3(7) . . ? C14_2 C13_2 C11_2 123.0(7) . . ? C14_2 C13_2 H13_2 118.5 . . ? C11_2 C13_2 H13_2 118.5 . . ? C13_2 C14_2 C15_2 119.5(7) . . ? C13_2 C14_2 C27_2 118.4(7) . . ? C15_2 C14_2 C27_2 121.5(7) . . ? C17_2 C15_2 C16_2 120.3(6) . . ? C17_2 C15_2 C14_2 120.1(6) . . ? C16_2 C15_2 C14_2 119.6(7) . . ? C15_2 C16_2 C12_2 120.3(7) . . ? C15_2 C16_2 C20_2 119.7(7) . . ? C12_2 C16_2 C20_2 119.9(6) . . ? C18_2 C17_2 C15_2 121.7(7) . . ? C18_2 C17_2 C28_2 117.2(7) . . ? C15_2 C17_2 C28_2 121.1(7) . . ? C17_2 C18_2 C19_2 120.3(7) . . ? C17_2 C18_2 H18_2 119.9 . . ? C19_2 C18_2 H18_2 119.9 . . ? C20_2 C19_2 C18_2 118.7(7) . . ? C20_2 C19_2 C21_2 119.1(6) . . ? C18_2 C19_2 C21_2 122.0(7) . . ? C24_2 C20_2 C19_2 120.4(7) . . ? C24_2 C20_2 C16_2 120.3(7) . . ? C19_2 C20_2 C16_2 119.3(6) . . ? C22_2 C21_2 C19_2 118.1(7) . . ? C22_2 C21_2 C91_2 120.5(7) . . ? C19_2 C21_2 C91_2 121.3(6) . . ? C21_2 C22_2 C23_2 123.5(7) . . ? C21_2 C22_2 H22_2 118.3 . . ? C23_2 C22_2 H22_2 118.3 . . ? C22_2 C23_2 C24_2 118.6(7) . . ? C22_2 C23_2 C1_2 124.3(7) . . ? C24_2 C23_2 C1_2 116.9(7) . . ? C4_2 C24_2 C20_2 119.9(7) . . ? C4_2 C24_2 C23_2 120.0(7) . . ? C20_2 C24_2 C23_2 120.0(7) . . ? O1_2 C25_2 N1_2 119.0(7) . . ? O1_2 C25_2 C2_2 123.3(7) . . ? N1_2 C25_2 C2_2 117.7(6) . . ? O2_2 C26_2 N1_2 117.5(7) . . ? O2_2 C26_2 C5_2 124.0(7) . . ? N1_2 C26_2 C5_2 118.4(7) . . ? O3_2 C27_2 N2_2 119.8(7) . . ? O3_2 C27_2 C14_2 125.7(7) . . ? N2_2 C27_2 C14_2 114.4(6) . . ? O4_2 C28_2 N2_2 119.0(7) . . ? O4_2 C28_2 C17_2 123.6(7) . . ? N2_2 C28_2 C17_2 117.3(7) . . ? C30_2 C29_2 C34_2 123.4(9) . . ? C30_2 C29_2 N1_2 120.7(11) . . ? C34_2 C29_2 N1_2 115.8(9) . . ? C29_2 C30_2 C31_2 115.6(12) . . ? C29_2 C30_2 C35_2 125.8(9) . . ? C31_2 C30_2 C35_2 118.6(10) . . ? C32_2 C31_2 C30_2 121.3(11) . . ? C32_2 C31_2 H31_2 119.3 . . ? C30_2 C31_2 H31_2 119.3 . . ? C31_2 C32_2 C33_2 121.4(10) . . ? C31_2 C32_2 H32_2 119.3 . . ? C33_2 C32_2 H32_2 119.3 . . ? C32_2 C33_2 C34_2 119.7(12) . . ? C32_2 C33_2 H33_2 120.2 . . ? C34_2 C33_2 H33_2 120.2 . . ? C33_2 C34_2 C29_2 118.4(10) . . ? C33_2 C34_2 C45_2 120.7(12) . . ? C29_2 C34_2 C45_2 120.7(9) . . ? C36_2 C35_2 C40_2 119.8(12) . . ? C36_2 C35_2 C30_2 122.3(9) . . ? C40_2 C35_2 C30_2 117.6(9) . . ? C35_2 C36_2 C37_2 119.9(10) . . ? C35_2 C36_2 H36_2 120.1 . . ? C37_2 C36_2 H36_2 120.1 . . ? C36_2 C37_2 C38_2 120.2(10) . . ? C36_2 C37_2 H37_2 119.9 . . ? C38_2 C37_2 H37_2 119.9 . . ? C39_2 C38_2 C37_2 118.5(12) . . ? C39_2 C38_2 C41_2 120.6(9) . . ? C37_2 C38_2 C41_2 120.4(9) . . ? C38_2 C39_2 C40_2 120.9(10) . . ? C38_2 C39_2 H39_2 119.6 . . ? C40_2 C39_2 H39_2 119.6 . . ? C39_2 C40_2 C35_2 119.7(10) . . ? C39_2 C40_2 H40_2 120.2 . . ? C35_2 C40_2 H40_2 120.2 . . ? C44_2 C41_2 C42_2 104.9(15) . . ? C44_2 C41_2 C38_2 111.1(12) . . ? C42_2 C41_2 C38_2 112.5(10) . . ? C44_2 C41_2 C43_2 113.3(17) . . ? C42_2 C41_2 C43_2 104.1(11) . . ? C38_2 C41_2 C43_2 110.6(12) . . ? C41_2 C42_2 H42A_2 109.5 . . ? C41_2 C42_2 H42B_2 109.5 . . ? H42A_2 C42_2 H42B_2 109.5 . . ? C41_2 C42_2 H42C_2 109.5 . . ? H42A_2 C42_2 H42C_2 109.5 . . ? H42B_2 C42_2 H42C_2 109.5 . . ? C41_2 C43_2 H43A_2 109.5 . . ? C41_2 C43_2 H43B_2 109.5 . . ? H43A_2 C43_2 H43B_2 109.5 . . ? C41_2 C43_2 H43C_2 109.5 . . ? H43A_2 C43_2 H43C_2 109.5 . . ? H43B_2 C43_2 H43C_2 109.5 . . ? C41_2 C44_2 H44A_2 109.5 . . ? C41_2 C44_2 H44B_2 109.5 . . ? H44A_2 C44_2 H44B_2 109.5 . . ? C41_2 C44_2 H44C_2 109.5 . . ? H44A_2 C44_2 H44C_2 109.5 . . ? H44B_2 C44_2 H44C_2 109.5 . . ? C50_2 C45_2 C46_2 115.0(10) . . ? C50_2 C45_2 C34_2 124.6(10) . . ? C46_2 C45_2 C34_2 120.4(9) . . ? C47_2 C46_2 C45_2 123.4(10) . . ? C47_2 C46_2 H46_2 118.3 . . ? C45_2 C46_2 H46_2 118.3 . . ? C46_2 C47_2 C48_2 119.5(11) . . ? C46_2 C47_2 H47_2 120.3 . . ? C48_2 C47_2 H47_2 120.3 . . ? C47_2 C48_2 C49_2 117.9(11) . . ? C47_2 C48_2 C51_2 124.2(12) . . ? C49_2 C48_2 C51_2 117.5(11) . . ? C50_2 C49_2 C48_2 120.1(10) . . ? C50_2 C49_2 H49_2 120.0 . . ? C48_2 C49_2 H49_2 120.0 . . ? C49_2 C50_2 C45_2 123.5(11) . . ? C49_2 C50_2 H50_2 118.2 . . ? C45_2 C50_2 H50_2 118.2 . . ? C53_2 C51_2 C54_2 110.1(13) . . ? C53_2 C51_2 C52_2 100.5(13) . . ? C54_2 C51_2 C52_2 110.4(15) . . ? C53_2 C51_2 C48_2 112.0(14) . . ? C54_2 C51_2 C48_2 112.7(13) . . ? C52_2 C51_2 C48_2 110.5(12) . . ? C51_2 C52_2 H52A_2 109.5 . . ? C51_2 C52_2 H52B_2 109.5 . . ? H52A_2 C52_2 H52B_2 109.5 . . ? C51_2 C52_2 H52C_2 109.5 . . ? H52A_2 C52_2 H52C_2 109.5 . . ? H52B_2 C52_2 H52C_2 109.5 . . ? C51_2 C53_2 H53A_2 109.5 . . ? C51_2 C53_2 H53B_2 109.5 . . ? H53A_2 C53_2 H53B_2 109.5 . . ? C51_2 C53_2 H53C_2 109.5 . . ? H53A_2 C53_2 H53C_2 109.5 . . ? H53B_2 C53_2 H53C_2 109.5 . . ? C51_2 C54_2 H54A_2 109.5 . . ? C51_2 C54_2 H54B_2 109.5 . . ? H54A_2 C54_2 H54B_2 109.5 . . ? C51_2 C54_2 H54C_2 109.5 . . ? H54A_2 C54_2 H54C_2 109.5 . . ? H54B_2 C54_2 H54C_2 109.5 . . ? C56_2 C55_2 C60_2 125.7(10) . . ? C56_2 C55_2 N2_2 119.9(12) . . ? C60_2 C55_2 N2_2 113.3(9) . . ? C55_2 C56_2 C57_2 115.2(12) . . ? C55_2 C56_2 C61_2 126.2(10) . . ? C57_2 C56_2 C61_2 118.6(10) . . ? C58_2 C57_2 C56_2 119.4(11) . . ? C58_2 C57_2 H57_2 120.3 . . ? C56_2 C57_2 H57_2 120.3 . . ? C59_2 C58_2 C57_2 121.5(11) . . ? C59_2 C58_2 H58_2 119.2 . . ? C57_2 C58_2 H58_2 119.2 . . ? C58_2 C59_2 C60_2 123.9(13) . . ? C58_2 C59_2 H59_2 118.0 . . ? C60_2 C59_2 H59_2 118.0 . . ? C59_2 C60_2 C55_2 114.2(10) . . ? C59_2 C60_2 C71_2 127.1(13) . . ? C55_2 C60_2 C71_2 118.7(9) . . ? C62_2 C61_2 C66_2 120.9(13) . . ? C62_2 C61_2 C56_2 119.1(11) . . ? C66_2 C61_2 C56_2 119.9(11) . . ? C61_2 C62_2 C63_2 121.5(13) . . ? C61_2 C62_2 H62_2 119.3 . . ? C63_2 C62_2 H62_2 119.3 . . ? C64_2 C63_2 C62_2 117.4(13) . . ? C64_2 C63_2 H63_2 121.3 . . ? C62_2 C63_2 H63_2 121.3 . . ? C65_2 C64_2 C63_2 123.4(15) . . ? C65_2 C64_2 C67_2 118.3(12) . . ? C63_2 C64_2 C67_2 118.3(13) . . ? C64_2 C65_2 C66_2 119.4(12) . . ? C64_2 C65_2 H65_2 120.3 . . ? C66_2 C65_2 H65_2 120.3 . . ? C61_2 C66_2 C65_2 117.4(12) . . ? C61_2 C66_2 H66_2 121.3 . . ? C65_2 C66_2 H66_2 121.3 . . ? C68_2 C67_2 C70_2 112.3(12) . . ? C68_2 C67_2 C64_2 111.7(11) . . ? C70_2 C67_2 C64_2 109.6(11) . . ? C68_2 C67_2 C69_2 103.3(10) . . ? C70_2 C67_2 C69_2 106.5(11) . . ? C64_2 C67_2 C69_2 113.1(11) . . ? C67_2 C68_2 H68A_2 109.5 . . ? C67_2 C68_2 H68B_2 109.5 . . ? H68A_2 C68_2 H68B_2 109.5 . . ? C67_2 C68_2 H68C_2 109.5 . . ? H68A_2 C68_2 H68C_2 109.5 . . ? H68B_2 C68_2 H68C_2 109.5 . . ? C67_2 C69_2 H69A_2 109.5 . . ? C67_2 C69_2 H69B_2 109.5 . . ? H69A_2 C69_2 H69B_2 109.5 . . ? C67_2 C69_2 H69C_2 109.5 . . ? H69A_2 C69_2 H69C_2 109.5 . . ? H69B_2 C69_2 H69C_2 109.5 . . ? C67_2 C70_2 H70A_2 109.5 . . ? C67_2 C70_2 H70B_2 109.5 . . ? H70A_2 C70_2 H70B_2 109.5 . . ? C67_2 C70_2 H70C_2 109.5 . . ? H70A_2 C70_2 H70C_2 109.5 . . ? H70B_2 C70_2 H70C_2 109.5 . . ? C72_2 C71_2 C76_2 117.1(10) . . ? C72_2 C71_2 C60_2 122.8(9) . . ? C76_2 C71_2 C60_2 119.9(9) . . ? C71_2 C72_2 C73_2 121.7(10) . . ? C71_2 C72_2 H72_2 119.2 . . ? C73_2 C72_2 H72_2 119.2 . . ? C74_2 C73_2 C72_2 120.4(10) . . ? C74_2 C73_2 H73_2 119.8 . . ? C72_2 C73_2 H73_2 119.8 . . ? C73_2 C74_2 C75_2 117.9(11) . . ? C73_2 C74_2 C77_2 115.5(12) . . ? C75_2 C74_2 C77_2 126.6(13) . . ? C76_2 C75_2 C74_2 120.4(12) . . ? C76_2 C75_2 H75_2 119.8 . . ? C74_2 C75_2 H75_2 119.8 . . ? C75_2 C76_2 C71_2 121.7(11) . . ? C75_2 C76_2 H76_2 119.1 . . ? C71_2 C76_2 H76_2 119.1 . . ? C80_2 C77_2 C79_2 117(2) . . ? C80_2 C77_2 C74_2 104.5(14) . . ? C79_2 C77_2 C74_2 114.1(18) . . ? C80_2 C77_2 C78_2 105.5(19) . . ? C79_2 C77_2 C78_2 105.8(19) . . ? C74_2 C77_2 C78_2 109.8(16) . . ? C77_2 C78_2 H78A_2 109.5 . . ? C77_2 C78_2 H78B_2 109.5 . . ? H78A_2 C78_2 H78B_2 109.5 . . ? C77_2 C78_2 H78C_2 109.5 . . ? H78A_2 C78_2 H78C_2 109.5 . . ? H78B_2 C78_2 H78C_2 109.5 . . ? C77_2 C79_2 H79A_2 109.5 . . ? C77_2 C79_2 H79B_2 109.5 . . ? H79A_2 C79_2 H79B_2 109.5 . . ? C77_2 C79_2 H79C_2 109.5 . . ? H79A_2 C79_2 H79C_2 109.5 . . ? H79B_2 C79_2 H79C_2 109.5 . . ? C77_2 C80_2 H80A_2 109.5 . . ? C77_2 C80_2 H80B_2 109.5 . . ? H80A_2 C80_2 H80B_2 109.5 . . ? C77_2 C80_2 H80C_2 109.5 . . ? H80A_2 C80_2 H80C_2 109.5 . . ? H80B_2 C80_2 H80C_2 109.5 . . ? C9_2 C81_2 C82_2 110.7(9) . . ? C9_2 C81_2 H81A_2 109.5 . . ? C82_2 C81_2 H81A_2 109.5 . . ? C9_2 C81_2 H81B_2 109.5 . . ? C82_2 C81_2 H81B_2 109.5 . . ? H81A_2 C81_2 H81B_2 108.1 . . ? C83_2 C82_2 C81_2 114.4(9) . . ? C83_2 C82_2 H82A_2 108.7 . . ? C81_2 C82_2 H82A_2 108.7 . . ? C83_2 C82_2 H82B_2 108.7 . . ? C81_2 C82_2 H82B_2 108.7 . . ? H82A_2 C82_2 H82B_2 107.6 . . ? C82_2 C83_2 C84_2 112.4(9) . . ? C82_2 C83_2 H83A_2 109.1 . . ? C84_2 C83_2 H83A_2 109.1 . . ? C82_2 C83_2 H83B_2 109.1 . . ? C84_2 C83_2 H83B_2 109.1 . . ? H83A_2 C83_2 H83B_2 107.9 . . ? C85_2 C84_2 C83_2 111.3(10) . . ? C85_2 C84_2 H84A_2 109.4 . . ? C83_2 C84_2 H84A_2 109.4 . . ? C85_2 C84_2 H84B_2 109.4 . . ? C83_2 C84_2 H84B_2 109.4 . . ? H84A_2 C84_2 H84B_2 108.0 . . ? C86_2 C85_2 C84_2 110.9(12) . . ? C86_2 C85_2 H85A_2 109.5 . . ? C84_2 C85_2 H85A_2 109.5 . . ? C86_2 C85_2 H85B_2 109.5 . . ? C84_2 C85_2 H85B_2 109.5 . . ? H85A_2 C85_2 H85B_2 108.0 . . ? C85_2 C86_2 C87_2 116.0(15) . . ? C85_2 C86_2 H86A_2 108.3 . . ? C87_2 C86_2 H86A_2 108.3 . . ? C85_2 C86_2 H86B_2 108.3 . . ? C87_2 C86_2 H86B_2 108.3 . . ? H86A_2 C86_2 H86B_2 107.4 . . ? C86_2 C87_2 C88_2 112.5(15) . . ? C86_2 C87_2 H87A_2 109.1 . . ? C88_2 C87_2 H87A_2 109.1 . . ? C86_2 C87_2 H87B_2 109.1 . . ? C88_2 C87_2 H87B_2 109.1 . . ? H87A_2 C87_2 H87B_2 107.8 . . ? C89_2 C88_2 C87_2 111.7(14) . . ? C89_2 C88_2 H88A_2 109.3 . . ? C87_2 C88_2 H88A_2 109.3 . . ? C89_2 C88_2 H88B_2 109.3 . . ? C87_2 C88_2 H88B_2 109.3 . . ? H88A_2 C88_2 H88B_2 107.9 . . ? C90_2 C89_2 C88_2 116.3(17) . . ? C90_2 C89_2 H89A_2 108.2 . . ? C88_2 C89_2 H89A_2 108.2 . . ? C90_2 C89_2 H89B_2 108.2 . . ? C88_2 C89_2 H89B_2 108.2 . . ? H89A_2 C89_2 H89B_2 107.4 . . ? C89_2 C90_2 H90A_2 109.5 . . ? C89_2 C90_2 H90B_2 109.5 . . ? H90A_2 C90_2 H90B_2 109.5 . . ? C89_2 C90_2 H90C_2 109.5 . . ? H90A_2 C90_2 H90C_2 109.5 . . ? H90B_2 C90_2 H90C_2 109.5 . . ? C92_2 C91_2 C21_2 114.3(9) . . ? C92_2 C91_2 H91A_2 108.7 . . ? C21_2 C91_2 H91A_2 108.7 . . ? C92_2 C91_2 H91B_2 108.7 . . ? C21_2 C91_2 H91B_2 108.7 . . ? H91A_2 C91_2 H91B_2 107.6 . . ? C91_2 C92_2 C93_2 114.2(9) . . ? C91_2 C92_2 H92A_2 108.7 . . ? C93_2 C92_2 H92A_2 108.7 . . ? C91_2 C92_2 H92B_2 108.7 . . ? C93_2 C92_2 H92B_2 108.7 . . ? H92A_2 C92_2 H92B_2 107.6 . . ? C92_2 C93_2 C94_2 112.7(11) . . ? C92_2 C93_2 H93A_2 109.1 . . ? C94_2 C93_2 H93A_2 109.1 . . ? C92_2 C93_2 H93B_2 109.1 . . ? C94_2 C93_2 H93B_2 109.1 . . ? H93A_2 C93_2 H93B_2 107.8 . . ? C95_2 C94_2 C93_2 116.8(11) . . ? C95_2 C94_2 H94A_2 108.1 . . ? C93_2 C94_2 H94A_2 108.1 . . ? C95_2 C94_2 H94B_2 108.1 . . ? C93_2 C94_2 H94B_2 108.1 . . ? H94A_2 C94_2 H94B_2 107.3 . . ? C94_2 C95_2 C96_2 112.5(16) . . ? C94_2 C95_2 H95A_2 109.1 . . ? C96_2 C95_2 H95A_2 109.1 . . ? C94_2 C95_2 H95B_2 109.1 . . ? C96_2 C95_2 H95B_2 109.1 . . ? H95A_2 C95_2 H95B_2 107.8 . . ? C97_2 C96_2 C95_2 117.3(17) . . ? C97_2 C96_2 H96A_2 108.0 . . ? C95_2 C96_2 H96A_2 108.0 . . ? C97_2 C96_2 H96B_2 108.0 . . ? C95_2 C96_2 H96B_2 108.0 . . ? H96A_2 C96_2 H96B_2 107.2 . . ? C96_2 C97_2 C98_2 110(2) . . ? C96_2 C97_2 H97A_2 109.6 . . ? C98_2 C97_2 H97A_2 109.6 . . ? C96_2 C97_2 H97B_2 109.6 . . ? C98_2 C97_2 H97B_2 109.6 . . ? H97A_2 C97_2 H97B_2 108.1 . . ? C99_2 C98_2 C97_2 109.5(19) . . ? C99_2 C98_2 H98A_2 109.8 . . ? C97_2 C98_2 H98A_2 109.8 . . ? C99_2 C98_2 H98B_2 109.8 . . ? C97_2 C98_2 H98B_2 109.8 . . ? H98A_2 C98_2 H98B_2 108.2 . . ? C98_2 C99_2 C100_2 111(2) . . ? C98_2 C99_2 H99A_2 109.5 . . ? C100_2 C99_2 H99A_2 109.5 . . ? C98_2 C99_2 H99B_2 109.5 . . ? C100_2 C99_2 H99B_2 109.5 . . ? H99A_2 C99_2 H99B_2 108.1 . . ? C99_2 C100_2 H10A_2 109.5 . . ? C99_2 C100_2 H10B_2 109.5 . . ? H10A_2 C100_2 H10B_2 109.5 . . ? C99_2 C100_2 H10C_2 109.5 . . ? H10A_2 C100_2 H10C_2 109.5 . . ? H10B_2 C100_2 H10C_2 109.5 . . ? 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 1.205(8) . ? O2_1 C26_1 1.229(9) . ? O3_1 C27_1 1.211(8) . ? O4_1 C28_1 1.209(9) . ? N1_1 C26_1 1.405(9) . ? N1_1 C25_1 1.410(9) . ? N1_1 C29_1 1.471(10) . ? N2_1 C28_1 1.401(9) . ? N2_1 C27_1 1.405(9) . ? N2_1 C55_1 1.456(10) . ? C1_1 C2_1 1.330(10) . ? C1_1 C23_1 1.432(10) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.420(10) . ? C2_1 C25_1 1.482(9) . ? C3_1 C5_1 1.388(10) . ? C3_1 C4_1 1.411(10) . ? C4_1 C24_1 1.400(10) . ? C4_1 C8_1 1.435(9) . ? C5_1 C6_1 1.380(10) . ? C5_1 C26_1 1.474(10) . ? C6_1 C7_1 1.416(10) . ? C6_1 H6_1 0.9500 . ? C7_1 C8_1 1.422(10) . ? C7_1 C9_1 1.440(10) . ? C8_1 C12_1 1.408(9) . ? C9_1 C10_1 1.380(10) . ? C9_1 C81_1 1.508(11) . ? C10_1 C11_1 1.408(10) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.395(9) . ? C11_1 C13_1 1.437(10) . ? C12_1 C16_1 1.420(10) . ? C13_1 C14_1 1.372(10) . ? C13_1 H13_1 0.9500 . ? C14_1 C15_1 1.422(9) . ? C14_1 C27_1 1.498(9) . ? C15_1 C17_1 1.396(10) . ? C15_1 C16_1 1.399(10) . ? C16_1 C20_1 1.428(9) . ? C17_1 C18_1 1.364(10) . ? C17_1 C28_1 1.486(10) . ? C18_1 C19_1 1.433(10) . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.402(10) . ? C19_1 C21_1 1.468(10) . ? C20_1 C24_1 1.426(10) . ? C21_1 C22_1 1.369(10) . ? C21_1 C91_1 1.509(10) . ? C22_1 C23_1 1.420(10) . ? C22_1 H22_1 0.9500 . ? C23_1 C24_1 1.414(10) . ? C29_1 C30_1 1.381(14) . ? C29_1 C34_1 1.392(14) . ? C30_1 C31_1 1.456(12) . ? C30_1 C35_1 1.511(14) . ? C31_1 C32_1 1.380(14) . ? C31_1 H31_1 0.9500 . ? C32_1 C33_1 1.376(14) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.392(11) . ? C33_1 H33_1 0.9500 . ? C34_1 C45_1 1.481(14) . ? C35_1 C40_1 1.381(13) . ? C35_1 C36_1 1.383(12) . ? C36_1 C37_1 1.402(14) . ? C36_1 H36_1 0.9500 . ? C37_1 C38_1 1.429(13) . ? C37_1 H37_1 0.9500 . ? C38_1 C39_1 1.383(13) . ? C38_1 C41_1 1.534(15) . ? C39_1 C40_1 1.380(14) . ? C39_1 H39_1 0.9500 . ? C40_1 H40_1 0.9500 . ? C41_1 C44_1 1.497(15) . ? C41_1 C42_1 1.500(12) . ? C41_1 C43_1 1.563(14) . ? 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 1.397(12) . ? C45_1 C46_1 1.402(12) . ? C46_1 C47_1 1.323(14) . ? C46_1 H46_1 0.9500 . ? C47_1 C48_1 1.381(13) . ? C47_1 H47_1 0.9500 . ? C48_1 C49_1 1.414(13) . ? C48_1 C51_1 1.513(15) . ? C49_1 C50_1 1.338(14) . ? C49_1 H49_1 0.9500 . ? C50_1 H50_1 0.9500 . ? C51_1 C53_1 1.443(19) . ? C51_1 C54_1 1.485(16) . ? C51_1 C52_1 1.545(18) . ? 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 1.403(13) . ? C55_1 C60_1 1.436(13) . ? C56_1 C57_1 1.462(11) . ? C56_1 C61_1 1.510(13) . ? C57_1 C58_1 1.438(13) . ? C57_1 H57_1 0.9500 . ? C58_1 C59_1 1.339(12) . ? C58_1 H58_1 0.9500 . ? C59_1 C60_1 1.399(11) . ? C59_1 H59_1 0.9500 . ? C60_1 C71_1 1.456(12) . ? C61_1 C62_1 1.338(13) . ? C61_1 C66_1 1.387(12) . ? C62_1 C63_1 1.386(14) . ? C62_1 H62_1 0.9500 . ? C63_1 C64_1 1.381(14) . ? C63_1 H63_1 0.9500 . ? C64_1 C65_1 1.335(15) . ? C64_1 C67_1 1.548(15) . ? C65_1 C66_1 1.421(14) . ? C65_1 H65_1 0.9500 . ? C66_1 H66_1 0.9500 . ? C67_1 C68_1 1.501(13) . ? C67_1 C70_1 1.528(16) . ? C67_1 C69_1 1.572(17) . ? 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 C72_1 1.357(11) . ? C71_1 C76_1 1.398(12) . ? C72_1 C73_1 1.416(12) . ? C72_1 H72_1 0.9500 . ? C73_1 C74_1 1.407(13) . ? C73_1 H73_1 0.9500 . ? C74_1 C75_1 1.395(12) . ? C74_1 C77_1 1.533(14) . ? C75_1 C76_1 1.381(12) . ? C75_1 H75_1 0.9500 . ? C76_1 H76_1 0.9500 . ? C77_1 C80_1 1.486(17) . ? C77_1 C79_1 1.504(17) . ? C77_1 C78_1 1.583(17) . ? 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 1.504(12) . ? C81_1 H81A_1 0.9900 . ? C81_1 H81B_1 0.9900 . ? C82_1 C83_1 1.465(13) . ? C82_1 H82A_1 0.9900 . ? C82_1 H82B_1 0.9900 . ? C83_1 C84_1 1.482(12) . ? C83_1 H83A_1 0.9900 . ? C83_1 H83B_1 0.9900 . ? C84_1 C85_1 1.511(13) . ? C84_1 H84A_1 0.9900 . ? C84_1 H84B_1 0.9900 . ? C85_1 C86_1 1.515(14) . ? C85_1 H85A_1 0.9900 . ? C85_1 H85B_1 0.9900 . ? C86_1 C87_1 1.537(14) . ? C86_1 H86A_1 0.9900 . ? C86_1 H86B_1 0.9900 . ? C87_1 C88_1 1.531(15) . ? C87_1 H87A_1 0.9900 . ? C87_1 H87B_1 0.9900 . ? C88_1 C89_1 1.500(14) . ? C88_1 H88A_1 0.9900 . ? C88_1 H88B_1 0.9900 . ? C89_1 C90_1 1.497(15) . ? 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 1.478(12) . ? C91_1 H91A_1 0.9900 . ? C91_1 H91B_1 0.9900 . ? C92_1 C93_1 1.469(12) . ? C92_1 H92A_1 0.9900 . ? C92_1 H92B_1 0.9900 . ? C93_1 C94_1 1.516(12) . ? C93_1 H93A_1 0.9900 . ? C93_1 H93B_1 0.9900 . ? C94_1 C95_1 1.505(13) . ? C94_1 H94A_1 0.9900 . ? C94_1 H94B_1 0.9900 . ? C95_1 C96_1 1.539(14) . ? C95_1 H95A_1 0.9900 . ? C95_1 H95B_1 0.9900 . ? C96_1 C97_1 1.505(14) . ? C96_1 H96A_1 0.9900 . ? C96_1 H96B_1 0.9900 . ? C97_1 C98_1 1.523(15) . ? C97_1 H97A_1 0.9900 . ? C97_1 H97B_1 0.9900 . ? C98_1 C99_1 1.525(15) . ? C98_1 H98A_1 0.9900 . ? C98_1 H98B_1 0.9900 . ? C99_1 C100_1 1.563(16) . ? 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 . ? O1_2 C25_2 1.225(8) . ? O2_2 C26_2 1.253(9) . ? O3_2 C27_2 1.221(8) . ? O4_2 C28_2 1.217(9) . ? N1_2 C26_2 1.398(9) . ? N1_2 C25_2 1.435(9) . ? N1_2 C29_2 1.445(10) . ? N2_2 C28_2 1.390(9) . ? N2_2 C27_2 1.441(10) . ? N2_2 C55_2 1.460(10) . ? C1_2 C2_2 1.334(10) . ? C1_2 C23_2 1.431(10) . ? C1_2 H1_2 0.9500 . ? C2_2 C3_2 1.407(10) . ? C2_2 C25_2 1.480(10) . ? C3_2 C5_2 1.398(10) . ? C3_2 C4_2 1.422(10) . ? C4_2 C24_2 1.412(10) . ? C4_2 C8_2 1.456(10) . ? C5_2 C6_2 1.384(10) . ? C5_2 C26_2 1.458(10) . ? C6_2 C7_2 1.415(10) . ? C6_2 H6_2 0.9500 . ? C7_2 C8_2 1.414(10) . ? C7_2 C9_2 1.447(10) . ? C8_2 C12_2 1.401(10) . ? C9_2 C10_2 1.381(10) . ? C9_2 C81_2 1.517(11) . ? C10_2 C11_2 1.391(10) . ? C10_2 H10_2 0.9500 . ? C11_2 C12_2 1.414(9) . ? C11_2 C13_2 1.420(10) . ? C12_2 C16_2 1.416(10) . ? C13_2 C14_2 1.368(10) . ? C13_2 H13_2 0.9500 . ? C14_2 C15_2 1.413(10) . ? C14_2 C27_2 1.490(10) . ? C15_2 C17_2 1.385(10) . ? C15_2 C16_2 1.403(9) . ? C16_2 C20_2 1.438(10) . ? C17_2 C18_2 1.381(10) . ? C17_2 C28_2 1.468(10) . ? C18_2 C19_2 1.434(10) . ? C18_2 H18_2 0.9500 . ? C19_2 C20_2 1.425(10) . ? C19_2 C21_2 1.459(10) . ? C20_2 C24_2 1.415(10) . ? C21_2 C22_2 1.390(10) . ? C21_2 C91_2 1.512(10) . ? C22_2 C23_2 1.399(10) . ? C22_2 H22_2 0.9500 . ? C23_2 C24_2 1.430(10) . ? C29_2 C30_2 1.353(14) . ? C29_2 C34_2 1.408(13) . ? C30_2 C31_2 1.446(11) . ? C30_2 C35_2 1.501(13) . ? C31_2 C32_2 1.357(14) . ? C31_2 H31_2 0.9500 . ? C32_2 C33_2 1.358(14) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.395(11) . ? C33_2 H33_2 0.9500 . ? C34_2 C45_2 1.473(14) . ? C35_2 C36_2 1.380(12) . ? C35_2 C40_2 1.402(12) . ? C36_2 C37_2 1.395(14) . ? C36_2 H36_2 0.9500 . ? C37_2 C38_2 1.402(12) . ? C37_2 H37_2 0.9500 . ? C38_2 C39_2 1.381(12) . ? C38_2 C41_2 1.519(15) . ? C39_2 C40_2 1.384(13) . ? C39_2 H39_2 0.9500 . ? C40_2 H40_2 0.9500 . ? C41_2 C44_2 1.456(18) . ? C41_2 C42_2 1.501(13) . ? C41_2 C43_2 1.524(16) . ? C42_2 H42A_2 0.9800 . ? C42_2 H42B_2 0.9800 . ? C42_2 H42C_2 0.9800 . ? C43_2 H43A_2 0.9800 . ? C43_2 H43B_2 0.9800 . ? C43_2 H43C_2 0.9800 . ? C44_2 H44A_2 0.9800 . ? C44_2 H44B_2 0.9800 . ? C44_2 H44C_2 0.9800 . ? C45_2 C50_2 1.383(12) . ? C45_2 C46_2 1.409(13) . ? C46_2 C47_2 1.343(14) . ? C46_2 H46_2 0.9500 . ? C47_2 C48_2 1.393(14) . ? C47_2 H47_2 0.9500 . ? C48_2 C49_2 1.416(14) . ? C48_2 C51_2 1.527(16) . ? C49_2 C50_2 1.329(14) . ? C49_2 H49_2 0.9500 . ? C50_2 H50_2 0.9500 . ? C51_2 C53_2 1.463(17) . ? C51_2 C54_2 1.494(18) . ? C51_2 C52_2 1.525(17) . ? C52_2 H52A_2 0.9800 . ? C52_2 H52B_2 0.9800 . ? C52_2 H52C_2 0.9800 . ? C53_2 H53A_2 0.9800 . ? C53_2 H53B_2 0.9800 . ? C53_2 H53C_2 0.9800 . ? C54_2 H54A_2 0.9800 . ? C54_2 H54B_2 0.9800 . ? C54_2 H54C_2 0.9800 . ? C55_2 C56_2 1.386(14) . ? C55_2 C60_2 1.439(13) . ? C56_2 C57_2 1.449(12) . ? C56_2 C61_2 1.507(13) . ? C57_2 C58_2 1.406(14) . ? C57_2 H57_2 0.9500 . ? C58_2 C59_2 1.339(13) . ? C58_2 H58_2 0.9500 . ? C59_2 C60_2 1.385(12) . ? C59_2 H59_2 0.9500 . ? C60_2 C71_2 1.447(13) . ? C61_2 C62_2 1.333(14) . ? C61_2 C66_2 1.390(13) . ? C62_2 C63_2 1.394(14) . ? C62_2 H62_2 0.9500 . ? C63_2 C64_2 1.358(14) . ? C63_2 H63_2 0.9500 . ? C64_2 C65_2 1.325(14) . ? C64_2 C67_2 1.557(15) . ? C65_2 C66_2 1.426(14) . ? C65_2 H65_2 0.9500 . ? C66_2 H66_2 0.9500 . ? C67_2 C68_2 1.482(13) . ? C67_2 C70_2 1.516(15) . ? C67_2 C69_2 1.578(16) . ? C68_2 H68A_2 0.9800 . ? C68_2 H68B_2 0.9800 . ? C68_2 H68C_2 0.9800 . ? C69_2 H69A_2 0.9800 . ? C69_2 H69B_2 0.9800 . ? C69_2 H69C_2 0.9800 . ? C70_2 H70A_2 0.9800 . ? C70_2 H70B_2 0.9800 . ? C70_2 H70C_2 0.9800 . ? C71_2 C72_2 1.349(12) . ? C71_2 C76_2 1.399(13) . ? C72_2 C73_2 1.411(13) . ? C72_2 H72_2 0.9500 . ? C73_2 C74_2 1.378(14) . ? C73_2 H73_2 0.9500 . ? C74_2 C75_2 1.396(15) . ? C74_2 C77_2 1.536(17) . ? C75_2 C76_2 1.377(14) . ? C75_2 H75_2 0.9500 . ? C76_2 H76_2 0.9500 . ? C77_2 C80_2 1.44(2) . ? C77_2 C79_2 1.49(2) . ? C77_2 C78_2 1.59(2) . ? C78_2 H78A_2 0.9800 . ? C78_2 H78B_2 0.9800 . ? C78_2 H78C_2 0.9800 . ? C79_2 H79A_2 0.9800 . ? C79_2 H79B_2 0.9800 . ? C79_2 H79C_2 0.9800 . ? C80_2 H80A_2 0.9800 . ? C80_2 H80B_2 0.9800 . ? C80_2 H80C_2 0.9800 . ? C81_2 C82_2 1.524(11) . ? C81_2 H81A_2 0.9900 . ? C81_2 H81B_2 0.9900 . ? C82_2 C83_2 1.504(11) . ? C82_2 H82A_2 0.9900 . ? C82_2 H82B_2 0.9900 . ? C83_2 C84_2 1.531(12) . ? C83_2 H83A_2 0.9900 . ? C83_2 H83B_2 0.9900 . ? C84_2 C85_2 1.516(12) . ? C84_2 H84A_2 0.9900 . ? C84_2 H84B_2 0.9900 . ? C85_2 C86_2 1.515(13) . ? C85_2 H85A_2 0.9900 . ? C85_2 H85B_2 0.9900 . ? C86_2 C87_2 1.532(13) . ? C86_2 H86A_2 0.9900 . ? C86_2 H86B_2 0.9900 . ? C87_2 C88_2 1.542(14) . ? C87_2 H87A_2 0.9900 . ? C87_2 H87B_2 0.9900 . ? C88_2 C89_2 1.527(14) . ? C88_2 H88A_2 0.9900 . ? C88_2 H88B_2 0.9900 . ? C89_2 C90_2 1.527(15) . ? C89_2 H89A_2 0.9900 . ? C89_2 H89B_2 0.9900 . ? C90_2 H90A_2 0.9800 . ? C90_2 H90B_2 0.9800 . ? C90_2 H90C_2 0.9800 . ? C91_2 C92_2 1.491(12) . ? C91_2 H91A_2 0.9900 . ? C91_2 H91B_2 0.9900 . ? C92_2 C93_2 1.505(12) . ? C92_2 H92A_2 0.9900 . ? C92_2 H92B_2 0.9900 . ? C93_2 C94_2 1.543(12) . ? C93_2 H93A_2 0.9900 . ? C93_2 H93B_2 0.9900 . ? C94_2 C95_2 1.520(13) . ? C94_2 H94A_2 0.9900 . ? C94_2 H94B_2 0.9900 . ? C95_2 C96_2 1.529(13) . ? C95_2 H95A_2 0.9900 . ? C95_2 H95B_2 0.9900 . ? C96_2 C97_2 1.501(15) . ? C96_2 H96A_2 0.9900 . ? C96_2 H96B_2 0.9900 . ? C97_2 C98_2 1.535(15) . ? C97_2 H97A_2 0.9900 . ? C97_2 H97B_2 0.9900 . ? C98_2 C99_2 1.534(16) . ? C98_2 H98A_2 0.9900 . ? C98_2 H98B_2 0.9900 . ? C99_2 C100_2 1.564(16) . ? C99_2 H99A_2 0.9900 . ? C99_2 H99B_2 0.9900 . ? C100_2 H10A_2 0.9800 . ? C100_2 H10B_2 0.9800 . ? C100_2 H10C_2 0.9800 . ? 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 2(2) . . . . ? C23_1 C1_1 C2_1 C25_1 178.6(11) . . . . ? C1_1 C2_1 C3_1 C5_1 -179.1(13) . . . . ? C25_1 C2_1 C3_1 C5_1 4(2) . . . . ? C1_1 C2_1 C3_1 C4_1 -3(2) . . . . ? C25_1 C2_1 C3_1 C4_1 179.7(11) . . . . ? C5_1 C3_1 C4_1 C24_1 -179.2(12) . . . . ? C2_1 C3_1 C4_1 C24_1 5.0(19) . . . . ? C5_1 C3_1 C4_1 C8_1 -2.9(19) . . . . ? C2_1 C3_1 C4_1 C8_1 -178.7(11) . . . . ? C4_1 C3_1 C5_1 C6_1 4(2) . . . . ? C2_1 C3_1 C5_1 C6_1 179.8(12) . . . . ? C4_1 C3_1 C5_1 C26_1 180.0(11) . . . . ? C2_1 C3_1 C5_1 C26_1 -4(2) . . . . ? C3_1 C5_1 C6_1 C7_1 -4(2) . . . . ? C26_1 C5_1 C6_1 C7_1 179.8(12) . . . . ? C5_1 C6_1 C7_1 C8_1 3(2) . . . . ? C5_1 C6_1 C7_1 C9_1 -178.7(13) . . . . ? C6_1 C7_1 C8_1 C12_1 179.3(12) . . . . ? C9_1 C7_1 C8_1 C12_1 1(2) . . . . ? C6_1 C7_1 C8_1 C4_1 -2(2) . . . . ? C9_1 C7_1 C8_1 C4_1 179.8(11) . . . . ? C24_1 C4_1 C8_1 C12_1 -3.0(19) . . . . ? C3_1 C4_1 C8_1 C12_1 -179.3(11) . . . . ? C24_1 C4_1 C8_1 C7_1 178.2(12) . . . . ? C3_1 C4_1 C8_1 C7_1 1.9(19) . . . . ? C6_1 C7_1 C9_1 C10_1 178.9(13) . . . . ? C8_1 C7_1 C9_1 C10_1 -2.9(19) . . . . ? C6_1 C7_1 C9_1 C81_1 -4(2) . . . . ? C8_1 C7_1 C9_1 C81_1 174.2(12) . . . . ? C7_1 C9_1 C10_1 C11_1 4(2) . . . . ? C81_1 C9_1 C10_1 C11_1 -173.1(13) . . . . ? C9_1 C10_1 C11_1 C12_1 -3(2) . . . . ? C9_1 C10_1 C11_1 C13_1 177.3(12) . . . . ? C10_1 C11_1 C12_1 C8_1 1(2) . . . . ? C13_1 C11_1 C12_1 C8_1 -179.4(12) . . . . ? C10_1 C11_1 C12_1 C16_1 -179.5(13) . . . . ? C13_1 C11_1 C12_1 C16_1 0.0(19) . . . . ? C7_1 C8_1 C12_1 C11_1 0(2) . . . . ? C4_1 C8_1 C12_1 C11_1 -178.9(12) . . . . ? C7_1 C8_1 C12_1 C16_1 -179.4(12) . . . . ? C4_1 C8_1 C12_1 C16_1 1.7(19) . . . . ? C12_1 C11_1 C13_1 C14_1 1.8(19) . . . . ? C10_1 C11_1 C13_1 C14_1 -178.7(13) . . . . ? C11_1 C13_1 C14_1 C15_1 -4.5(19) . . . . ? C11_1 C13_1 C14_1 C27_1 172.1(11) . . . . ? C13_1 C14_1 C15_1 C17_1 -177.7(12) . . . . ? C27_1 C14_1 C15_1 C17_1 5.7(19) . . . . ? C13_1 C14_1 C15_1 C16_1 5.4(19) . . . . ? C27_1 C14_1 C15_1 C16_1 -171.1(11) . . . . ? C17_1 C15_1 C16_1 C12_1 179.6(12) . . . . ? C14_1 C15_1 C16_1 C12_1 -3.6(19) . . . . ? C17_1 C15_1 C16_1 C20_1 2(2) . . . . ? C14_1 C15_1 C16_1 C20_1 178.5(12) . . . . ? C11_1 C12_1 C16_1 C15_1 1(2) . . . . ? C8_1 C12_1 C16_1 C15_1 -179.7(12) . . . . ? C11_1 C12_1 C16_1 C20_1 178.8(12) . . . . ? C8_1 C12_1 C16_1 C20_1 -2(2) . . . . ? C16_1 C15_1 C17_1 C18_1 0(2) . . . . ? C14_1 C15_1 C17_1 C18_1 -176.3(12) . . . . ? C16_1 C15_1 C17_1 C28_1 -179.8(11) . . . . ? C14_1 C15_1 C17_1 C28_1 3(2) . . . . ? C15_1 C17_1 C18_1 C19_1 2(2) . . . . ? C28_1 C17_1 C18_1 C19_1 -178.2(12) . . . . ? C17_1 C18_1 C19_1 C20_1 -6(2) . . . . ? C17_1 C18_1 C19_1 C21_1 -178.8(12) . . . . ? C18_1 C19_1 C20_1 C24_1 -179.3(11) . . . . ? C21_1 C19_1 C20_1 C24_1 -6(2) . . . . ? C18_1 C19_1 C20_1 C16_1 8(2) . . . . ? C21_1 C19_1 C20_1 C16_1 -178.9(12) . . . . ? C15_1 C16_1 C20_1 C19_1 -6(2) . . . . ? C12_1 C16_1 C20_1 C19_1 176.1(13) . . . . ? C15_1 C16_1 C20_1 C24_1 -179.0(12) . . . . ? C12_1 C16_1 C20_1 C24_1 3(2) . . . . ? C20_1 C19_1 C21_1 C22_1 3.5(19) . . . . ? C18_1 C19_1 C21_1 C22_1 176.4(12) . . . . ? C20_1 C19_1 C21_1 C91_1 177.8(13) . . . . ? C18_1 C19_1 C21_1 C91_1 -9.4(19) . . . . ? C19_1 C21_1 C22_1 C23_1 -3(2) . . . . ? C91_1 C21_1 C22_1 C23_1 -177.5(13) . . . . ? C21_1 C22_1 C23_1 C24_1 5(2) . . . . ? C21_1 C22_1 C23_1 C1_1 179.9(13) . . . . ? C2_1 C1_1 C23_1 C24_1 -1(2) . . . . ? C2_1 C1_1 C23_1 C22_1 -176.0(13) . . . . ? C3_1 C4_1 C24_1 C23_1 -5(2) . . . . ? C8_1 C4_1 C24_1 C23_1 178.8(12) . . . . ? C3_1 C4_1 C24_1 C20_1 -179.4(11) . . . . ? C8_1 C4_1 C24_1 C20_1 4(2) . . . . ? C22_1 C23_1 C24_1 C4_1 178.0(12) . . . . ? C1_1 C23_1 C24_1 C4_1 3(2) . . . . ? C22_1 C23_1 C24_1 C20_1 -8(2) . . . . ? C1_1 C23_1 C24_1 C20_1 177.6(12) . . . . ? C19_1 C20_1 C24_1 C4_1 -177.4(12) . . . . ? C16_1 C20_1 C24_1 C4_1 -4(2) . . . . ? C19_1 C20_1 C24_1 C23_1 8(2) . . . . ? C16_1 C20_1 C24_1 C23_1 -178.9(12) . . . . ? C26_1 N1_1 C25_1 O1_1 -177.7(11) . . . . ? C29_1 N1_1 C25_1 O1_1 -9.1(18) . . . . ? C26_1 N1_1 C25_1 C2_1 6.4(18) . . . . ? C29_1 N1_1 C25_1 C2_1 175.1(10) . . . . ? C1_1 C2_1 C25_1 O1_1 3(2) . . . . ? C3_1 C2_1 C25_1 O1_1 179.6(12) . . . . ? C1_1 C2_1 C25_1 N1_1 178.2(12) . . . . ? C3_1 C2_1 C25_1 N1_1 -4.8(18) . . . . ? C25_1 N1_1 C26_1 O2_1 177.3(12) . . . . ? C29_1 N1_1 C26_1 O2_1 8.6(18) . . . . ? C25_1 N1_1 C26_1 C5_1 -6.8(19) . . . . ? C29_1 N1_1 C26_1 C5_1 -175.5(11) . . . . ? C6_1 C5_1 C26_1 O2_1 -3(2) . . . . ? C3_1 C5_1 C26_1 O2_1 -178.9(13) . . . . ? C6_1 C5_1 C26_1 N1_1 -178.5(12) . . . . ? C3_1 C5_1 C26_1 N1_1 5.5(19) . . . . ? C28_1 N2_1 C27_1 O3_1 175.1(11) . . . . ? C55_1 N2_1 C27_1 O3_1 -21.1(18) . . . . ? C28_1 N2_1 C27_1 C14_1 -3.6(18) . . . . ? C55_1 N2_1 C27_1 C14_1 160.2(10) . . . . ? C13_1 C14_1 C27_1 O3_1 -1.1(19) . . . . ? C15_1 C14_1 C27_1 O3_1 175.4(12) . . . . ? C13_1 C14_1 C27_1 N2_1 177.6(11) . . . . ? C15_1 C14_1 C27_1 N2_1 -5.9(18) . . . . ? C27_1 N2_1 C28_1 O4_1 -179.5(12) . . . . ? C55_1 N2_1 C28_1 O4_1 16.4(17) . . . . ? C27_1 N2_1 C28_1 C17_1 12.3(18) . . . . ? C55_1 N2_1 C28_1 C17_1 -151.9(11) . . . . ? C18_1 C17_1 C28_1 O4_1 0(2) . . . . ? C15_1 C17_1 C28_1 O4_1 -179.8(13) . . . . ? C18_1 C17_1 C28_1 N2_1 167.6(11) . . . . ? C15_1 C17_1 C28_1 N2_1 -12.1(18) . . . . ? C26_1 N1_1 C29_1 C30_1 -100.5(12) . . . . ? C25_1 N1_1 C29_1 C30_1 90.0(13) . . . . ? C26_1 N1_1 C29_1 C34_1 85.9(12) . . . . ? C25_1 N1_1 C29_1 C34_1 -83.6(12) . . . . ? C34_1 C29_1 C30_1 C31_1 -6.8(14) . . . . ? N1_1 C29_1 C30_1 C31_1 -179.8(7) . . . . ? C34_1 C29_1 C30_1 C35_1 173.3(9) . . . . ? N1_1 C29_1 C30_1 C35_1 0.3(14) . . . . ? C29_1 C30_1 C31_1 C32_1 5.2(14) . . . . ? C35_1 C30_1 C31_1 C32_1 -174.9(9) . . . . ? C30_1 C31_1 C32_1 C33_1 -3.6(16) . . . . ? C31_1 C32_1 C33_1 C34_1 3.1(16) . . . . ? C32_1 C33_1 C34_1 C29_1 -4.2(14) . . . . ? C32_1 C33_1 C34_1 C45_1 175.8(9) . . . . ? C30_1 C29_1 C34_1 C33_1 6.4(15) . . . . ? N1_1 C29_1 C34_1 C33_1 179.7(7) . . . . ? C30_1 C29_1 C34_1 C45_1 -173.6(8) . . . . ? N1_1 C29_1 C34_1 C45_1 -0.3(13) . . . . ? C29_1 C30_1 C35_1 C40_1 -125.1(10) . . . . ? C31_1 C30_1 C35_1 C40_1 55.0(12) . . . . ? C29_1 C30_1 C35_1 C36_1 47.4(15) . . . . ? C31_1 C30_1 C35_1 C36_1 -132.5(9) . . . . ? C40_1 C35_1 C36_1 C37_1 -5.6(15) . . . . ? C30_1 C35_1 C36_1 C37_1 -177.9(10) . . . . ? C35_1 C36_1 C37_1 C38_1 9.2(16) . . . . ? C36_1 C37_1 C38_1 C39_1 -10.4(16) . . . . ? C36_1 C37_1 C38_1 C41_1 173.8(10) . . . . ? C37_1 C38_1 C39_1 C40_1 8.5(15) . . . . ? C41_1 C38_1 C39_1 C40_1 -175.6(10) . . . . ? C38_1 C39_1 C40_1 C35_1 -5.2(16) . . . . ? C36_1 C35_1 C40_1 C39_1 3.4(14) . . . . ? C30_1 C35_1 C40_1 C39_1 176.1(9) . . . . ? C39_1 C38_1 C41_1 C44_1 -61.7(13) . . . . ? C37_1 C38_1 C41_1 C44_1 114.0(10) . . . . ? C39_1 C38_1 C41_1 C42_1 172.1(9) . . . . ? C37_1 C38_1 C41_1 C42_1 -12.3(15) . . . . ? C39_1 C38_1 C41_1 C43_1 54.9(12) . . . . ? C37_1 C38_1 C41_1 C43_1 -129.5(10) . . . . ? C33_1 C34_1 C45_1 C50_1 93.5(14) . . . . ? C29_1 C34_1 C45_1 C50_1 -86.5(15) . . . . ? C33_1 C34_1 C45_1 C46_1 -87.5(13) . . . . ? C29_1 C34_1 C45_1 C46_1 92.5(13) . . . . ? C50_1 C45_1 C46_1 C47_1 -2(2) . . . . ? C34_1 C45_1 C46_1 C47_1 178.6(13) . . . . ? C45_1 C46_1 C47_1 C48_1 5(2) . . . . ? C46_1 C47_1 C48_1 C49_1 -3(2) . . . . ? C46_1 C47_1 C48_1 C51_1 174.8(14) . . . . ? C47_1 C48_1 C49_1 C50_1 -2(2) . . . . ? C51_1 C48_1 C49_1 C50_1 -179.7(15) . . . . ? C48_1 C49_1 C50_1 C45_1 5(2) . . . . ? C46_1 C45_1 C50_1 C49_1 -3(2) . . . . ? C34_1 C45_1 C50_1 C49_1 176.5(14) . . . . ? C47_1 C48_1 C51_1 C53_1 90(2) . . . . ? C49_1 C48_1 C51_1 C53_1 -92(2) . . . . ? C47_1 C48_1 C51_1 C54_1 -136.6(16) . . . . ? C49_1 C48_1 C51_1 C54_1 41(2) . . . . ? C47_1 C48_1 C51_1 C52_1 -24(2) . . . . ? C49_1 C48_1 C51_1 C52_1 153.5(16) . . . . ? C28_1 N2_1 C55_1 C56_1 -92.4(11) . . . . ? C27_1 N2_1 C55_1 C56_1 102.3(11) . . . . ? C28_1 N2_1 C55_1 C60_1 76.8(12) . . . . ? C27_1 N2_1 C55_1 C60_1 -88.4(11) . . . . ? C60_1 C55_1 C56_1 C57_1 -0.6(12) . . . . ? N2_1 C55_1 C56_1 C57_1 167.2(7) . . . . ? C60_1 C55_1 C56_1 C61_1 177.4(8) . . . . ? N2_1 C55_1 C56_1 C61_1 -14.7(12) . . . . ? C55_1 C56_1 C57_1 C58_1 0.3(11) . . . . ? C61_1 C56_1 C57_1 C58_1 -177.9(8) . . . . ? C56_1 C57_1 C58_1 C59_1 -0.3(13) . . . . ? C57_1 C58_1 C59_1 C60_1 0.5(13) . . . . ? C58_1 C59_1 C60_1 C55_1 -0.7(12) . . . . ? C58_1 C59_1 C60_1 C71_1 -177.3(8) . . . . ? C56_1 C55_1 C60_1 C59_1 0.8(12) . . . . ? N2_1 C55_1 C60_1 C59_1 -167.4(6) . . . . ? C56_1 C55_1 C60_1 C71_1 177.7(7) . . . . ? N2_1 C55_1 C60_1 C71_1 9.4(11) . . . . ? C55_1 C56_1 C61_1 C62_1 119.0(10) . . . . ? C57_1 C56_1 C61_1 C62_1 -63.0(10) . . . . ? C55_1 C56_1 C61_1 C66_1 -62.7(11) . . . . ? C57_1 C56_1 C61_1 C66_1 115.3(9) . . . . ? C66_1 C61_1 C62_1 C63_1 -1.9(14) . . . . ? C56_1 C61_1 C62_1 C63_1 176.3(8) . . . . ? C61_1 C62_1 C63_1 C64_1 0.1(15) . . . . ? C62_1 C63_1 C64_1 C65_1 2.8(15) . . . . ? C62_1 C63_1 C64_1 C67_1 -177.1(9) . . . . ? C63_1 C64_1 C65_1 C66_1 -3.8(15) . . . . ? C67_1 C64_1 C65_1 C66_1 176.2(8) . . . . ? C62_1 C61_1 C66_1 C65_1 0.9(12) . . . . ? C56_1 C61_1 C66_1 C65_1 -177.4(8) . . . . ? C64_1 C65_1 C66_1 C61_1 1.9(13) . . . . ? C65_1 C64_1 C67_1 C68_1 -90.9(12) . . . . ? C63_1 C64_1 C67_1 C68_1 89.0(12) . . . . ? C65_1 C64_1 C67_1 C70_1 31.8(15) . . . . ? C63_1 C64_1 C67_1 C70_1 -148.2(12) . . . . ? C65_1 C64_1 C67_1 C69_1 150.4(12) . . . . ? C63_1 C64_1 C67_1 C69_1 -29.6(14) . . . . ? C59_1 C60_1 C71_1 C72_1 72.9(14) . . . . ? C55_1 C60_1 C71_1 C72_1 -103.5(12) . . . . ? C59_1 C60_1 C71_1 C76_1 -109.4(12) . . . . ? C55_1 C60_1 C71_1 C76_1 74.2(13) . . . . ? C76_1 C71_1 C72_1 C73_1 -5.2(19) . . . . ? C60_1 C71_1 C72_1 C73_1 172.6(12) . . . . ? C71_1 C72_1 C73_1 C74_1 4(2) . . . . ? C72_1 C73_1 C74_1 C75_1 1(2) . . . . ? C72_1 C73_1 C74_1 C77_1 -177.7(13) . . . . ? C73_1 C74_1 C75_1 C76_1 -6(2) . . . . ? C77_1 C74_1 C75_1 C76_1 173.1(13) . . . . ? C74_1 C75_1 C76_1 C71_1 5(2) . . . . ? C72_1 C71_1 C76_1 C75_1 0.4(19) . . . . ? C60_1 C71_1 C76_1 C75_1 -177.4(12) . . . . ? C75_1 C74_1 C77_1 C80_1 59.1(19) . . . . ? C73_1 C74_1 C77_1 C80_1 -122.0(17) . . . . ? C75_1 C74_1 C77_1 C79_1 -175.3(14) . . . . ? C73_1 C74_1 C77_1 C79_1 4(2) . . . . ? C75_1 C74_1 C77_1 C78_1 -55.2(18) . . . . ? C73_1 C74_1 C77_1 C78_1 123.7(15) . . . . ? C10_1 C9_1 C81_1 C82_1 70.8(17) . . . . ? C7_1 C9_1 C81_1 C82_1 -106.3(15) . . . . ? C9_1 C81_1 C82_1 C83_1 40(2) . . . . ? C81_1 C82_1 C83_1 C84_1 173.8(14) . . . . ? C82_1 C83_1 C84_1 C85_1 166(2) . . . . ? C83_1 C84_1 C85_1 C86_1 -175(2) . . . . ? C84_1 C85_1 C86_1 C87_1 173(2) . . . . ? C85_1 C86_1 C87_1 C88_1 72(4) . . . . ? C86_1 C87_1 C88_1 C89_1 171(2) . . . . ? C87_1 C88_1 C89_1 C90_1 125(3) . . . . ? C22_1 C21_1 C91_1 C92_1 104.4(13) . . . . ? C19_1 C21_1 C91_1 C92_1 -69.6(15) . . . . ? C21_1 C91_1 C92_1 C93_1 -64.3(13) . . . . ? C91_1 C92_1 C93_1 C94_1 -178.4(9) . . . . ? C92_1 C93_1 C94_1 C95_1 177.5(15) . . . . ? C93_1 C94_1 C95_1 C96_1 -178.3(15) . . . . ? C94_1 C95_1 C96_1 C97_1 -81(3) . . . . ? C95_1 C96_1 C97_1 C98_1 -67(3) . . . . ? C96_1 C97_1 C98_1 C99_1 174(3) . . . . ? C97_1 C98_1 C99_1 C100_1 -174(3) . . . . ? C23_2 C1_2 C2_2 C3_2 -2(2) . . . . ? C23_2 C1_2 C2_2 C25_2 178.6(11) . . . . ? C1_2 C2_2 C3_2 C5_2 -179.8(13) . . . . ? C25_2 C2_2 C3_2 C5_2 0(2) . . . . ? C1_2 C2_2 C3_2 C4_2 2(2) . . . . ? C25_2 C2_2 C3_2 C4_2 -178.2(11) . . . . ? C5_2 C3_2 C4_2 C24_2 177.9(12) . . . . ? C2_2 C3_2 C4_2 C24_2 -4(2) . . . . ? C5_2 C3_2 C4_2 C8_2 6(2) . . . . ? C2_2 C3_2 C4_2 C8_2 -176.3(12) . . . . ? C2_2 C3_2 C5_2 C6_2 178.5(12) . . . . ? C4_2 C3_2 C5_2 C6_2 -4(2) . . . . ? C2_2 C3_2 C5_2 C26_2 -1(2) . . . . ? C4_2 C3_2 C5_2 C26_2 177.0(12) . . . . ? C3_2 C5_2 C6_2 C7_2 2(2) . . . . ? C26_2 C5_2 C6_2 C7_2 -178.8(13) . . . . ? C5_2 C6_2 C7_2 C8_2 -2(2) . . . . ? C5_2 C6_2 C7_2 C9_2 178.9(13) . . . . ? C6_2 C7_2 C8_2 C12_2 -177.9(12) . . . . ? C9_2 C7_2 C8_2 C12_2 1(2) . . . . ? C6_2 C7_2 C8_2 C4_2 4(2) . . . . ? C9_2 C7_2 C8_2 C4_2 -176.9(12) . . . . ? C24_2 C4_2 C8_2 C12_2 4(2) . . . . ? C3_2 C4_2 C8_2 C12_2 176.0(12) . . . . ? C24_2 C4_2 C8_2 C7_2 -178.1(12) . . . . ? C3_2 C4_2 C8_2 C7_2 -6.0(19) . . . . ? C8_2 C7_2 C9_2 C10_2 -3(2) . . . . ? C6_2 C7_2 C9_2 C10_2 176.4(13) . . . . ? C8_2 C7_2 C9_2 C81_2 173.0(12) . . . . ? C6_2 C7_2 C9_2 C81_2 -8(2) . . . . ? C7_2 C9_2 C10_2 C11_2 4(2) . . . . ? C81_2 C9_2 C10_2 C11_2 -171.3(13) . . . . ? C9_2 C10_2 C11_2 C12_2 -5(2) . . . . ? C9_2 C10_2 C11_2 C13_2 177.8(13) . . . . ? C7_2 C8_2 C12_2 C11_2 -1(2) . . . . ? C4_2 C8_2 C12_2 C11_2 176.7(12) . . . . ? C7_2 C8_2 C12_2 C16_2 -178.3(13) . . . . ? C4_2 C8_2 C12_2 C16_2 0(2) . . . . ? C10_2 C11_2 C12_2 C8_2 3(2) . . . . ? C13_2 C11_2 C12_2 C8_2 -179.3(12) . . . . ? C10_2 C11_2 C12_2 C16_2 180.0(13) . . . . ? C13_2 C11_2 C12_2 C16_2 -2(2) . . . . ? C10_2 C11_2 C13_2 C14_2 178.3(13) . . . . ? C12_2 C11_2 C13_2 C14_2 1(2) . . . . ? C11_2 C13_2 C14_2 C15_2 1(2) . . . . ? C11_2 C13_2 C14_2 C27_2 172.4(12) . . . . ? C13_2 C14_2 C15_2 C17_2 179.0(13) . . . . ? C27_2 C14_2 C15_2 C17_2 8(2) . . . . ? C13_2 C14_2 C15_2 C16_2 -1(2) . . . . ? C27_2 C14_2 C15_2 C16_2 -172.0(12) . . . . ? C17_2 C15_2 C16_2 C12_2 179.4(13) . . . . ? C14_2 C15_2 C16_2 C12_2 -1(2) . . . . ? C17_2 C15_2 C16_2 C20_2 1(2) . . . . ? C14_2 C15_2 C16_2 C20_2 -179.2(12) . . . . ? C8_2 C12_2 C16_2 C15_2 179.5(12) . . . . ? C11_2 C12_2 C16_2 C15_2 3(2) . . . . ? C8_2 C12_2 C16_2 C20_2 -2(2) . . . . ? C11_2 C12_2 C16_2 C20_2 -179.3(12) . . . . ? C16_2 C15_2 C17_2 C18_2 -2(2) . . . . ? C14_2 C15_2 C17_2 C18_2 178.2(12) . . . . ? C16_2 C15_2 C17_2 C28_2 177.9(12) . . . . ? C14_2 C15_2 C17_2 C28_2 -2(2) . . . . ? C15_2 C17_2 C18_2 C19_2 1(2) . . . . ? C28_2 C17_2 C18_2 C19_2 -179.4(12) . . . . ? C17_2 C18_2 C19_2 C20_2 2(2) . . . . ? C17_2 C18_2 C19_2 C21_2 177.2(12) . . . . ? C18_2 C19_2 C20_2 C24_2 178.9(12) . . . . ? C21_2 C19_2 C20_2 C24_2 3(2) . . . . ? C18_2 C19_2 C20_2 C16_2 -3(2) . . . . ? C21_2 C19_2 C20_2 C16_2 -178.2(12) . . . . ? C15_2 C16_2 C20_2 C24_2 179.7(12) . . . . ? C12_2 C16_2 C20_2 C24_2 2(2) . . . . ? C15_2 C16_2 C20_2 C19_2 1(2) . . . . ? C12_2 C16_2 C20_2 C19_2 -177.0(13) . . . . ? C20_2 C19_2 C21_2 C22_2 -5(2) . . . . ? C18_2 C19_2 C21_2 C22_2 179.9(12) . . . . ? C20_2 C19_2 C21_2 C91_2 172.2(12) . . . . ? C18_2 C19_2 C21_2 C91_2 -3(2) . . . . ? C19_2 C21_2 C22_2 C23_2 5(2) . . . . ? C91_2 C21_2 C22_2 C23_2 -171.8(13) . . . . ? C21_2 C22_2 C23_2 C24_2 -4(2) . . . . ? C21_2 C22_2 C23_2 C1_2 -178.7(12) . . . . ? C2_2 C1_2 C23_2 C22_2 178.2(14) . . . . ? C2_2 C1_2 C23_2 C24_2 3(2) . . . . ? C3_2 C4_2 C24_2 C20_2 -176.8(12) . . . . ? C8_2 C4_2 C24_2 C20_2 -5(2) . . . . ? C3_2 C4_2 C24_2 C23_2 6(2) . . . . ? C8_2 C4_2 C24_2 C23_2 177.9(11) . . . . ? C19_2 C20_2 C24_2 C4_2 -179.5(13) . . . . ? C16_2 C20_2 C24_2 C4_2 2(2) . . . . ? C19_2 C20_2 C24_2 C23_2 -2(2) . . . . ? C16_2 C20_2 C24_2 C23_2 179.5(12) . . . . ? C22_2 C23_2 C24_2 C4_2 179.6(13) . . . . ? C1_2 C23_2 C24_2 C4_2 -5.1(19) . . . . ? C22_2 C23_2 C24_2 C20_2 2(2) . . . . ? C1_2 C23_2 C24_2 C20_2 177.4(12) . . . . ? C26_2 N1_2 C25_2 O1_2 -175.6(11) . . . . ? C29_2 N1_2 C25_2 O1_2 -6.1(17) . . . . ? C26_2 N1_2 C25_2 C2_2 3.2(18) . . . . ? C29_2 N1_2 C25_2 C2_2 172.7(11) . . . . ? C1_2 C2_2 C25_2 O1_2 -3(2) . . . . ? C3_2 C2_2 C25_2 O1_2 178.0(12) . . . . ? C1_2 C2_2 C25_2 N1_2 178.7(12) . . . . ? C3_2 C2_2 C25_2 N1_2 -0.8(18) . . . . ? C25_2 N1_2 C26_2 O2_2 177.6(11) . . . . ? C29_2 N1_2 C26_2 O2_2 8.4(18) . . . . ? C25_2 N1_2 C26_2 C5_2 -4.3(19) . . . . ? C29_2 N1_2 C26_2 C5_2 -173.5(11) . . . . ? C6_2 C5_2 C26_2 O2_2 2(2) . . . . ? C3_2 C5_2 C26_2 O2_2 -178.9(13) . . . . ? C6_2 C5_2 C26_2 N1_2 -176.2(12) . . . . ? C3_2 C5_2 C26_2 N1_2 3.1(19) . . . . ? C28_2 N2_2 C27_2 O3_2 179.3(12) . . . . ? C55_2 N2_2 C27_2 O3_2 -14.9(18) . . . . ? C28_2 N2_2 C27_2 C14_2 -3.7(19) . . . . ? C55_2 N2_2 C27_2 C14_2 162.1(11) . . . . ? C13_2 C14_2 C27_2 O3_2 0(2) . . . . ? C15_2 C14_2 C27_2 O3_2 171.8(13) . . . . ? C13_2 C14_2 C27_2 N2_2 -176.4(12) . . . . ? C15_2 C14_2 C27_2 N2_2 -5.0(19) . . . . ? C27_2 N2_2 C28_2 O4_2 -171.9(12) . . . . ? C55_2 N2_2 C28_2 O4_2 21.9(19) . . . . ? C27_2 N2_2 C28_2 C17_2 9(2) . . . . ? C55_2 N2_2 C28_2 C17_2 -157.0(11) . . . . ? C18_2 C17_2 C28_2 O4_2 -5(2) . . . . ? C15_2 C17_2 C28_2 O4_2 174.7(14) . . . . ? C18_2 C17_2 C28_2 N2_2 173.5(12) . . . . ? C15_2 C17_2 C28_2 N2_2 -7(2) . . . . ? C26_2 N1_2 C29_2 C30_2 -100.2(12) . . . . ? C25_2 N1_2 C29_2 C30_2 90.1(12) . . . . ? C26_2 N1_2 C29_2 C34_2 82.6(13) . . . . ? C25_2 N1_2 C29_2 C34_2 -87.1(11) . . . . ? C34_2 C29_2 C30_2 C31_2 -3.2(13) . . . . ? N1_2 C29_2 C30_2 C31_2 179.8(7) . . . . ? C34_2 C29_2 C30_2 C35_2 177.5(8) . . . . ? N1_2 C29_2 C30_2 C35_2 0.5(14) . . . . ? C29_2 C30_2 C31_2 C32_2 1.7(14) . . . . ? C35_2 C30_2 C31_2 C32_2 -178.9(9) . . . . ? C30_2 C31_2 C32_2 C33_2 1.5(17) . . . . ? C31_2 C32_2 C33_2 C34_2 -3.2(16) . . . . ? C32_2 C33_2 C34_2 C29_2 1.7(14) . . . . ? C32_2 C33_2 C34_2 C45_2 176.6(9) . . . . ? C30_2 C29_2 C34_2 C33_2 1.6(14) . . . . ? N1_2 C29_2 C34_2 C33_2 178.7(7) . . . . ? C30_2 C29_2 C34_2 C45_2 -173.3(8) . . . . ? N1_2 C29_2 C34_2 C45_2 3.8(12) . . . . ? C29_2 C30_2 C35_2 C36_2 48.5(14) . . . . ? C31_2 C30_2 C35_2 C36_2 -130.8(9) . . . . ? C29_2 C30_2 C35_2 C40_2 -125.5(10) . . . . ? C31_2 C30_2 C35_2 C40_2 55.2(12) . . . . ? C40_2 C35_2 C36_2 C37_2 -3.7(15) . . . . ? C30_2 C35_2 C36_2 C37_2 -177.6(9) . . . . ? C35_2 C36_2 C37_2 C38_2 7.1(16) . . . . ? C36_2 C37_2 C38_2 C39_2 -10.9(15) . . . . ? C36_2 C37_2 C38_2 C41_2 176.8(10) . . . . ? C37_2 C38_2 C39_2 C40_2 11.4(17) . . . . ? C41_2 C38_2 C39_2 C40_2 -176.3(10) . . . . ? C38_2 C39_2 C40_2 C35_2 -8.1(17) . . . . ? C36_2 C35_2 C40_2 C39_2 4.1(15) . . . . ? C30_2 C35_2 C40_2 C39_2 178.3(10) . . . . ? C39_2 C38_2 C41_2 C44_2 -84.4(18) . . . . ? C37_2 C38_2 C41_2 C44_2 87.8(17) . . . . ? C39_2 C38_2 C41_2 C42_2 158.4(11) . . . . ? C37_2 C38_2 C41_2 C42_2 -29.5(16) . . . . ? C39_2 C38_2 C41_2 C43_2 42.4(17) . . . . ? C37_2 C38_2 C41_2 C43_2 -145.4(14) . . . . ? C33_2 C34_2 C45_2 C50_2 100.6(14) . . . . ? C29_2 C34_2 C45_2 C50_2 -84.6(15) . . . . ? C33_2 C34_2 C45_2 C46_2 -81.1(13) . . . . ? C29_2 C34_2 C45_2 C46_2 93.8(13) . . . . ? C50_2 C45_2 C46_2 C47_2 7(2) . . . . ? C34_2 C45_2 C46_2 C47_2 -172.0(14) . . . . ? C45_2 C46_2 C47_2 C48_2 -7(2) . . . . ? C46_2 C47_2 C48_2 C49_2 7(2) . . . . ? C46_2 C47_2 C48_2 C51_2 179.0(15) . . . . ? C47_2 C48_2 C49_2 C50_2 -7(2) . . . . ? C51_2 C48_2 C49_2 C50_2 -179.9(15) . . . . ? C48_2 C49_2 C50_2 C45_2 8(3) . . . . ? C46_2 C45_2 C50_2 C49_2 -7(2) . . . . ? C34_2 C45_2 C50_2 C49_2 171.6(15) . . . . ? C47_2 C48_2 C51_2 C53_2 -108.6(18) . . . . ? C49_2 C48_2 C51_2 C53_2 64(2) . . . . ? C47_2 C48_2 C51_2 C54_2 126.7(17) . . . . ? C49_2 C48_2 C51_2 C54_2 -61(2) . . . . ? C47_2 C48_2 C51_2 C52_2 3(2) . . . . ? C49_2 C48_2 C51_2 C52_2 174.7(16) . . . . ? C28_2 N2_2 C55_2 C56_2 -95.5(12) . . . . ? C27_2 N2_2 C55_2 C56_2 97.3(12) . . . . ? C28_2 N2_2 C55_2 C60_2 73.1(13) . . . . ? C27_2 N2_2 C55_2 C60_2 -94.0(12) . . . . ? C60_2 C55_2 C56_2 C57_2 0.7(14) . . . . ? N2_2 C55_2 C56_2 C57_2 167.8(8) . . . . ? C60_2 C55_2 C56_2 C61_2 179.8(9) . . . . ? N2_2 C55_2 C56_2 C61_2 -13.1(14) . . . . ? C55_2 C56_2 C57_2 C58_2 0.5(14) . . . . ? C61_2 C56_2 C57_2 C58_2 -178.7(10) . . . . ? C56_2 C57_2 C58_2 C59_2 -1.8(17) . . . . ? C57_2 C58_2 C59_2 C60_2 2.0(17) . . . . ? C58_2 C59_2 C60_2 C55_2 -0.8(14) . . . . ? C58_2 C59_2 C60_2 C71_2 179.7(10) . . . . ? C56_2 C55_2 C60_2 C59_2 -0.6(15) . . . . ? N2_2 C55_2 C60_2 C59_2 -168.4(7) . . . . ? C56_2 C55_2 C60_2 C71_2 178.9(8) . . . . ? N2_2 C55_2 C60_2 C71_2 11.1(13) . . . . ? C55_2 C56_2 C61_2 C62_2 117.6(11) . . . . ? C57_2 C56_2 C61_2 C62_2 -63.4(12) . . . . ? C55_2 C56_2 C61_2 C66_2 -65.7(12) . . . . ? C57_2 C56_2 C61_2 C66_2 113.3(9) . . . . ? C66_2 C61_2 C62_2 C63_2 -1.8(15) . . . . ? C56_2 C61_2 C62_2 C63_2 174.9(9) . . . . ? C61_2 C62_2 C63_2 C64_2 0.9(16) . . . . ? C62_2 C63_2 C64_2 C65_2 -1.9(15) . . . . ? C62_2 C63_2 C64_2 C67_2 -178.4(9) . . . . ? C63_2 C64_2 C65_2 C66_2 3.7(15) . . . . ? C67_2 C64_2 C65_2 C66_2 -179.7(8) . . . . ? C62_2 C61_2 C66_2 C65_2 3.5(13) . . . . ? C56_2 C61_2 C66_2 C65_2 -173.1(8) . . . . ? C64_2 C65_2 C66_2 C61_2 -4.4(14) . . . . ? C65_2 C64_2 C67_2 C68_2 -66.4(13) . . . . ? C63_2 C64_2 C67_2 C68_2 110.3(11) . . . . ? C65_2 C64_2 C67_2 C70_2 58.8(13) . . . . ? C63_2 C64_2 C67_2 C70_2 -124.5(11) . . . . ? C65_2 C64_2 C67_2 C69_2 177.5(8) . . . . ? C63_2 C64_2 C67_2 C69_2 -5.8(13) . . . . ? C59_2 C60_2 C71_2 C72_2 -109.3(15) . . . . ? C55_2 C60_2 C71_2 C72_2 71.2(16) . . . . ? C59_2 C60_2 C71_2 C76_2 66.6(16) . . . . ? C55_2 C60_2 C71_2 C76_2 -112.9(14) . . . . ? C76_2 C71_2 C72_2 C73_2 11(2) . . . . ? C60_2 C71_2 C72_2 C73_2 -173.0(14) . . . . ? C71_2 C72_2 C73_2 C74_2 -8(3) . . . . ? C72_2 C73_2 C74_2 C75_2 1(3) . . . . ? C72_2 C73_2 C74_2 C77_2 -179.2(17) . . . . ? C73_2 C74_2 C75_2 C76_2 1(3) . . . . ? C77_2 C74_2 C75_2 C76_2 -177.9(19) . . . . ? C74_2 C75_2 C76_2 C71_2 2(3) . . . . ? C72_2 C71_2 C76_2 C75_2 -8(2) . . . . ? C60_2 C71_2 C76_2 C75_2 175.8(15) . . . . ? C73_2 C74_2 C77_2 C80_2 -159(2) . . . . ? C75_2 C74_2 C77_2 C80_2 21(3) . . . . ? C73_2 C74_2 C77_2 C79_2 73(3) . . . . ? C75_2 C74_2 C77_2 C79_2 -108(3) . . . . ? C73_2 C74_2 C77_2 C78_2 -46(3) . . . . ? C75_2 C74_2 C77_2 C78_2 133(2) . . . . ? C10_2 C9_2 C81_2 C82_2 70.7(15) . . . . ? C7_2 C9_2 C81_2 C82_2 -104.9(13) . . . . ? C9_2 C81_2 C82_2 C83_2 53.1(12) . . . . ? C81_2 C82_2 C83_2 C84_2 175.7(9) . . . . ? C82_2 C83_2 C84_2 C85_2 174.4(11) . . . . ? C83_2 C84_2 C85_2 C86_2 -175.4(13) . . . . ? C84_2 C85_2 C86_2 C87_2 -177.0(15) . . . . ? C85_2 C86_2 C87_2 C88_2 -62(3) . . . . ? C86_2 C87_2 C88_2 C89_2 -167.6(17) . . . . ? C87_2 C88_2 C89_2 C90_2 -179(2) . . . . ? C22_2 C21_2 C91_2 C92_2 104.1(13) . . . . ? C19_2 C21_2 C91_2 C92_2 -72.8(15) . . . . ? C21_2 C91_2 C92_2 C93_2 -63.3(12) . . . . ? C91_2 C92_2 C93_2 C94_2 -178.4(9) . . . . ? C92_2 C93_2 C94_2 C95_2 -178.6(13) . . . . ? C93_2 C94_2 C95_2 C96_2 178.5(15) . . . . ? C94_2 C95_2 C96_2 C97_2 -120(3) . . . . ? C95_2 C96_2 C97_2 C98_2 164(3) . . . . ? C96_2 C97_2 C98_2 C99_2 -143(4) . . . . ? C97_2 C98_2 C99_2 C100_2 -40(5) . . . . ?