#------------------------------------------------------------------------------ #$Date: 2024-12-26 01:02:35 +0200 (Thu, 26 Dec 2024) $ #$Revision: 296972 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573542.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_1573542 loop_ _publ_author_name 'Nakamura, Tomoya' 'Nagai, Takabumi' 'Miyake, Yuki' 'Yamada, Takumi' 'Miura, Makoto' 'Yoshida, Hiroyuki' 'Kanemitsu, Yoshihiko' 'Truong, MInh Anh' 'Murdey, Richard' 'Wakamiya, Atsushi' _publ_section_title ; Single-isomer bis(pyrrolidino)fullerenes as electron-transporting materials for tin halide perovskite solar cells ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07031C _journal_year 2025 _chemical_formula_sum 'C86 H44 N2' _chemical_formula_weight 1105.23 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-07-09 deposited with the CCDC. 2024-12-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.501(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.8224(5) _cell_length_b 21.9763(6) _cell_length_c 28.7119(12) _cell_measurement_reflns_used 6293 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.3370 _cell_measurement_theta_min 2.3140 _cell_volume 9965.0(6) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku Oxford Diffraction XtaLAB Synergy-R' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0613 _diffrn_reflns_av_unetI/netI 0.0843 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 34157 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.183 _exptl_absorpt_coefficient_mu 0.085 _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.473 _exptl_crystal_description rod _exptl_crystal_F_000 4592 _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.509 _refine_diff_density_min -0.470 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 868 _refine_ls_number_reflns 10182 _refine_ls_number_restraints 246 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.1709 _refine_ls_R_factor_gt 0.1094 _refine_ls_shift/su_max 0.136 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+36.2747P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2079 _refine_ls_wR_factor_ref 0.2343 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6477 _reflns_number_total 10182 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07031c2.cif _cod_data_source_block TN926e_auto_a _cod_original_sg_symbol_H-M 'I 2/a' _cod_database_code 1573542 _shelx_shelxl_version_number 2018/3 _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 0.981 _shelx_estimated_absorpt_t_max 0.997 _shelx_res_file ; TITL TN926e_auto_a.res in I2/a TN926e_auto_a.res created by SHELXL-2018/3 at 08:51:50 on 12-Mar-2024 REM Yadorkari-X generated CELL 0.71073 15.8224 21.9763 28.7119 90.0000 93.5010 90.0000 ZERR 8.0 0.0005 0.0006 0.0012 0.0000 0.0030 0.0000 LATT 2 SYMM 1/2-X, +Y, -Z REM SPGR I2/a monoclinic SFAC C H N UNIT 688 352 16 SIZE 0.03 0.06 0.23 TEMP -173.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 OMIT -10.000000 55.000000 SIMU 0.01 0.01 1.7 C87 C88 C89 C90 C91 C92 C93 C94 ISOR 1.5 0.01 C87 C88 C89 C90 C91 C92 C93 C94 SIMU 0.01 0.01 1.7 C79 C80 C81 C82 C83 C84 C85 C86 ISOR 1.5 0.01 C79 C80 C81 C82 C83 C84 C85 C86 WGHT 0.072800 36.274704 FVAR 0.15765 0.66108 0.65698 0.61246 C1 1 0.653150 0.608563 0.379107 11.00000 0.01476 0.03162 = 0.06662 -0.00661 -0.00635 0.00307 C2 1 0.621058 0.575985 0.417823 11.00000 0.02450 0.02995 = 0.05289 0.00212 -0.02016 0.00621 C3 1 0.587878 0.605912 0.454967 11.00000 0.04521 0.02654 = 0.03693 -0.00635 -0.02334 0.00756 C4 1 0.584606 0.672449 0.454407 11.00000 0.03792 0.02406 = 0.04724 -0.00480 -0.02191 -0.00418 C5 1 0.615817 0.703940 0.417477 11.00000 0.02606 0.02523 = 0.06870 -0.01462 -0.00790 -0.00210 C6 1 0.651624 0.672633 0.379282 11.00000 0.01753 0.02692 = 0.07140 -0.00607 -0.00155 -0.01252 C7 1 0.633667 0.576406 0.336550 11.00000 0.01229 0.03151 = 0.05776 0.00121 0.00923 0.00375 C8 1 0.587360 0.520978 0.349295 11.00000 0.01550 0.01369 = 0.05210 0.00122 0.00537 0.00488 C9 1 0.580153 0.520813 0.399400 11.00000 0.02913 0.01856 = 0.03775 0.00068 -0.01613 0.00854 C10 1 0.511083 0.497997 0.418827 11.00000 0.04157 0.01712 = 0.02780 0.00700 -0.01339 -0.00018 C11 1 0.473613 0.531311 0.454979 11.00000 0.07193 0.01785 = 0.01734 0.00507 -0.00307 0.00115 C12 1 0.512578 0.584404 0.473617 11.00000 0.05904 0.02580 = 0.02308 0.00273 -0.01496 0.00364 C13 1 0.461151 0.635575 0.485432 11.00000 0.07168 0.02410 = 0.01703 0.00197 -0.00510 0.00054 C14 1 0.506672 0.690503 0.473587 11.00000 0.04750 0.02636 = 0.03469 -0.00415 -0.01174 0.00168 C15 1 0.462083 0.740477 0.454485 11.00000 0.04764 0.01504 = 0.03633 -0.00509 -0.00439 0.00106 C16 1 0.494842 0.773691 0.415973 11.00000 0.03061 0.01492 = 0.05332 -0.00264 0.00027 -0.00173 C17 1 0.569758 0.756149 0.397589 11.00000 0.03362 0.01564 = 0.06231 -0.00740 -0.00090 -0.00745 C18 1 0.576597 0.755336 0.348031 11.00000 0.03474 0.01629 = 0.07026 -0.00011 0.01801 -0.00433 C19 1 0.628573 0.703204 0.336714 11.00000 0.02513 0.02742 = 0.06464 -0.00565 0.01934 -0.01206 C20 1 0.608491 0.670858 0.296070 11.00000 0.03331 0.02981 = 0.06120 0.00946 0.02480 -0.00242 C21 1 0.613843 0.604918 0.295525 11.00000 0.02530 0.02921 = 0.05269 -0.00340 0.02085 -0.00383 C22 1 0.555176 0.578846 0.256255 11.00000 0.03511 0.03055 = 0.03464 0.01455 0.02255 0.00543 C23 1 0.503485 0.520566 0.271702 11.00000 0.03032 0.01941 = 0.03230 0.00380 0.00709 0.00515 C24 1 0.449110 0.464005 0.336332 11.00000 0.02405 0.01578 = 0.02096 -0.00092 0.00120 0.00049 C25 1 0.522191 0.501230 0.320744 11.00000 0.02361 0.01436 = 0.03067 0.00305 0.01044 0.00691 C26 1 0.442587 0.460231 0.390868 11.00000 0.03641 0.01288 = 0.02351 0.00764 0.00091 -0.00293 C27 1 0.362641 0.491951 0.407709 11.00000 0.05095 0.01955 = 0.02683 0.00243 0.01427 -0.01624 C28 1 0.383353 0.528358 0.448460 11.00000 0.05866 0.02592 = 0.02297 0.00471 0.01268 -0.00831 C29 1 0.333898 0.578402 0.459986 11.00000 0.06771 0.02909 = 0.03332 -0.00665 0.02961 -0.01350 C30 1 0.374859 0.633334 0.478756 11.00000 0.06057 0.02995 = 0.02792 -0.00308 0.01302 -0.00600 C31 1 0.328009 0.685018 0.459596 11.00000 0.04240 0.03455 = 0.03506 -0.00719 0.01707 -0.00230 C32 1 0.371754 0.737530 0.447774 11.00000 0.04337 0.02029 = 0.03684 -0.01078 0.00730 -0.00125 C33 1 0.347504 0.769292 0.404945 11.00000 0.03090 0.02310 = 0.04458 -0.00675 0.00411 0.00791 C34 1 0.422794 0.791422 0.385019 11.00000 0.03586 0.01537 = 0.04124 -0.00029 0.00114 0.00965 C35 1 0.429939 0.790744 0.337263 11.00000 0.04885 0.01169 = 0.04719 0.01024 0.00635 0.00792 C36 1 0.508864 0.772528 0.317891 11.00000 0.06183 0.01338 = 0.04634 0.00980 0.02037 0.00035 C37 1 0.488304 0.739054 0.275529 11.00000 0.06992 0.02448 = 0.04359 0.01988 0.01943 0.00755 C38 1 0.537626 0.687815 0.264848 11.00000 0.06876 0.02306 = 0.03540 0.00875 0.02746 -0.00203 C39 1 0.498511 0.634395 0.244693 11.00000 0.06313 0.02857 = 0.02437 0.01116 0.01503 0.00788 C40 1 0.412075 0.631927 0.238702 11.00000 0.06845 0.02427 = 0.02027 0.00976 -0.00258 0.01200 C41 1 0.364581 0.577266 0.252141 11.00000 0.04056 0.03698 = 0.02359 -0.00505 -0.00658 0.01300 C42 1 0.408253 0.528731 0.271840 11.00000 0.04022 0.02209 = 0.02176 -0.00247 -0.00452 0.00182 C43 1 0.376249 0.495603 0.309233 11.00000 0.02322 0.02425 = 0.02633 -0.00620 -0.00606 -0.00157 C44 1 0.301817 0.511365 0.327894 11.00000 0.01565 0.02659 = 0.04731 -0.01172 -0.00507 -0.00891 C45 1 0.295654 0.510304 0.378705 11.00000 0.02720 0.02693 = 0.04674 -0.01216 0.01861 -0.01268 C46 1 0.245024 0.563417 0.389516 11.00000 0.02309 0.03919 = 0.06483 -0.01904 0.02030 -0.01522 C47 1 0.262983 0.596100 0.429833 11.00000 0.03728 0.04343 = 0.05003 -0.01007 0.02969 -0.01163 C48 1 0.258780 0.662659 0.428920 11.00000 0.03287 0.03601 = 0.05882 -0.01839 0.02851 -0.00807 C49 1 0.235741 0.692615 0.388120 11.00000 0.02136 0.04250 = 0.06675 -0.01231 0.00826 0.00649 C50 1 0.280786 0.746679 0.375356 11.00000 0.01832 0.03609 = 0.06105 -0.01057 0.00237 0.01442 C51 1 0.288795 0.746976 0.325523 11.00000 0.03996 0.03656 = 0.05138 -0.00505 -0.01752 0.02319 C52 1 0.360219 0.768781 0.306826 11.00000 0.06201 0.02492 = 0.03696 0.00943 -0.00553 0.02235 C53 1 0.398261 0.736532 0.268124 11.00000 0.08447 0.02081 = 0.03048 0.01234 -0.00563 0.01671 C54 1 0.359628 0.683654 0.250513 11.00000 0.06487 0.03782 = 0.02979 0.00996 -0.01258 0.02129 C55 1 0.287128 0.595020 0.270786 11.00000 0.03345 0.04177 = 0.03848 -0.00488 -0.02101 0.00901 C56 1 0.255580 0.562939 0.308098 11.00000 0.01114 0.04615 = 0.05799 -0.02681 -0.01127 -0.00248 C57 1 0.220631 0.595074 0.346453 11.00000 0.01072 0.04613 = 0.07318 -0.01778 -0.00091 -0.00206 C58 1 0.216472 0.658763 0.345325 11.00000 0.00828 0.05279 = 0.07206 -0.02655 -0.00807 0.01078 C59 1 0.248228 0.691819 0.306620 11.00000 0.03017 0.04702 = 0.06370 -0.00638 -0.02049 0.02218 C60 1 0.283606 0.661353 0.269966 11.00000 0.05129 0.03799 = 0.04080 -0.00911 -0.03194 0.02298 C61 1 0.602736 0.552321 0.215199 11.00000 0.06100 0.02877 = 0.04276 0.00567 0.02575 -0.00097 AFIX 23 H61 2 0.606581 0.583128 0.190260 11.00000 -1.20000 H61A 2 0.660816 0.540025 0.226083 11.00000 -1.20000 AFIX 0 N1 3 0.554087 0.499000 0.197437 11.00000 0.05614 0.02625 = 0.02924 0.00486 0.01673 0.00590 C62 1 0.528128 0.467338 0.239294 11.00000 0.03604 0.02471 = 0.02870 0.00531 0.00969 0.00525 AFIX 13 H62 2 0.578057 0.445349 0.254223 11.00000 -1.20000 AFIX 0 C63 1 0.454011 0.422650 0.231983 11.00000 0.03959 0.02520 = 0.02090 -0.00320 0.00611 0.01412 C64 1 0.408668 0.420605 0.189429 11.00000 0.04520 0.03114 = 0.02766 -0.00570 -0.00028 0.00885 AFIX 43 H64 2 0.427676 0.443614 0.164082 11.00000 -1.20000 AFIX 0 C65 1 0.336432 0.385919 0.182904 11.00000 0.03651 0.04968 = 0.03464 -0.01302 -0.01019 0.02516 AFIX 43 H65 2 0.306422 0.385139 0.153224 11.00000 -1.20000 AFIX 0 C66 1 0.307100 0.351942 0.219615 11.00000 0.03469 0.03747 = 0.05522 -0.02552 0.00142 0.00956 AFIX 43 H66 2 0.257860 0.327429 0.214925 11.00000 -1.20000 AFIX 0 C67 1 0.350621 0.354261 0.263204 11.00000 0.03174 0.03059 = 0.03475 -0.01212 -0.00122 0.00585 AFIX 43 H67 2 0.330164 0.331929 0.288515 11.00000 -1.20000 AFIX 0 C68 1 0.423852 0.389026 0.270006 11.00000 0.03127 0.01921 = 0.02443 -0.00467 0.00438 0.00766 C69 1 0.463150 0.397065 0.319333 11.00000 0.02470 0.01891 = 0.03266 0.00195 0.00504 0.00026 AFIX 13 H69 2 0.525379 0.389197 0.319156 11.00000 -1.20000 AFIX 0 N2 3 0.428129 0.359461 0.355546 11.00000 0.03862 0.01894 = 0.02215 0.00104 0.00538 -0.00399 C70 1 0.451751 0.390893 0.399736 11.00000 0.05307 0.01795 = 0.02997 0.00338 0.00125 -0.00517 AFIX 23 H70 2 0.510872 0.380921 0.410278 11.00000 -1.20000 H70A 2 0.414148 0.377943 0.424217 11.00000 -1.20000 AFIX 0 C71 1 0.607760 0.459416 0.170055 11.00000 0.05706 0.03443 = 0.04334 0.00190 0.01721 0.00821 AFIX 23 H71 2 0.577289 0.420846 0.162994 11.00000 -1.20000 H71A 2 0.660156 0.449464 0.189147 11.00000 -1.20000 AFIX 0 C72 1 0.631752 0.488542 0.124217 11.00000 0.08154 0.04276 = 0.03543 -0.00222 0.02506 0.00175 AFIX 13 H72 2 0.659412 0.528337 0.132483 11.00000 -1.20000 AFIX 0 C73 1 0.552750 0.502942 0.092621 11.00000 0.09987 0.03829 = 0.03090 0.00328 0.02326 0.00923 AFIX 23 H73 2 0.512963 0.526346 0.111007 11.00000 -1.20000 H73A 2 0.569701 0.529578 0.066994 11.00000 -1.20000 AFIX 0 C74 1 0.505477 0.448048 0.071095 11.00000 0.08863 0.06270 = 0.04143 0.00502 0.01216 0.01055 AFIX 23 H74 2 0.540665 0.429203 0.047658 11.00000 -1.20000 H74A 2 0.497718 0.417539 0.095842 11.00000 -1.20000 AFIX 0 C75 1 0.422673 0.463268 0.048725 11.00000 0.09021 0.10166 = 0.07368 0.01782 0.00591 0.01267 AFIX 23 H75 2 0.430426 0.492829 0.023320 11.00000 -1.20000 H75A 2 0.387864 0.483077 0.071893 11.00000 -1.20000 AFIX 0 C76 1 0.374582 0.406822 0.028273 11.00000 0.10933 0.10608 = 0.11555 0.01878 -0.02258 -0.01613 AFIX 33 H76 2 0.319753 0.419563 0.013765 11.00000 -1.50000 H76A 2 0.408100 0.387505 0.004774 11.00000 -1.50000 H76B 2 0.365523 0.377749 0.053365 11.00000 -1.50000 AFIX 0 C77 1 0.465175 0.297673 0.354825 11.00000 0.03059 0.02223 = 0.03822 -0.00210 0.00300 -0.00183 AFIX 23 H77 2 0.527385 0.301424 0.360046 11.00000 -1.20000 H77A 2 0.453528 0.280420 0.323233 11.00000 -1.20000 AFIX 0 C78 1 0.434087 0.252682 0.390143 11.00000 0.04174 0.01999 = 0.05353 0.00416 0.00749 -0.00232 AFIX 13 H78 2 0.460941 0.265371 0.421056 11.00000 -1.20000 PART 2 AFIX 0 C79 1 0.686579 0.450001 0.097086 -31.00000 0.07313 0.07595 = 0.05949 -0.01132 0.03073 -0.00563 AFIX 23 H79 2 0.653446 0.413577 0.087053 -31.00000 -1.20000 H79A 2 0.733888 0.435779 0.118509 -31.00000 -1.20000 AFIX 0 C80 1 0.723672 0.475538 0.055379 -31.00000 0.08172 0.08133 = 0.06472 -0.00380 0.02230 -0.00672 AFIX 33 H80 2 0.758399 0.444500 0.041192 -31.00000 -1.50000 H80A 2 0.678181 0.488371 0.032814 -31.00000 -1.50000 H80B 2 0.759061 0.510695 0.064442 -31.00000 -1.50000 PART 1 AFIX 0 C81 1 0.699951 0.448330 0.101550 31.00000 0.07187 0.07200 = 0.05188 -0.01181 0.02695 -0.00695 AFIX 23 H81 2 0.674634 0.408186 0.093565 31.00000 -1.20000 H81A 2 0.715045 0.467780 0.072086 31.00000 -1.20000 AFIX 0 C82 1 0.776159 0.438955 0.130581 31.00000 0.06870 0.08831 = 0.07062 -0.01972 0.02216 -0.00462 AFIX 33 H82 2 0.815368 0.413511 0.113995 31.00000 -1.50000 H82A 2 0.802758 0.478330 0.138007 31.00000 -1.50000 H82B 2 0.762279 0.418636 0.159522 31.00000 -1.50000 AFIX 0 C83 1 0.339662 0.251903 0.395985 41.00000 0.03734 0.04394 = 0.08124 0.03353 0.01531 0.00618 AFIX 23 H83 2 0.311425 0.234996 0.367103 41.00000 -1.20000 H83A 2 0.320369 0.294532 0.398748 41.00000 -1.20000 AFIX 0 C84 1 0.308693 0.215947 0.437627 41.00000 0.03415 0.04726 = 0.07045 0.02790 0.00637 0.00188 AFIX 33 H84 2 0.246890 0.218826 0.437680 41.00000 -1.50000 H84A 2 0.325238 0.173172 0.434985 41.00000 -1.50000 H84B 2 0.334217 0.232934 0.466750 41.00000 -1.50000 PART 2 AFIX 0 C85 1 0.345841 0.242234 0.377084 -41.00000 0.04466 0.04708 = 0.07905 0.02971 -0.00132 0.01518 AFIX 23 H85 2 0.341287 0.221438 0.346447 -41.00000 -1.20000 H85A 2 0.316925 0.282038 0.373331 -41.00000 -1.20000 AFIX 0 C86 1 0.297992 0.202466 0.413705 -41.00000 0.04190 0.04931 = 0.07524 0.02432 0.00639 0.00437 AFIX 33 H86 2 0.238638 0.197265 0.402581 -41.00000 -1.50000 H86A 2 0.325155 0.162499 0.417066 -41.00000 -1.50000 H86B 2 0.300760 0.223178 0.443987 -41.00000 -1.50000 AFIX 0 C87 1 0.481306 0.194993 0.391579 -21.00000 0.06511 0.03079 = 0.06586 0.00520 0.01533 0.00341 AFIX 23 H87 2 0.443165 0.161069 0.398932 -21.00000 -1.20000 H87A 2 0.503907 0.186927 0.360777 -21.00000 -1.20000 AFIX 0 C88 1 0.542331 0.198568 0.422878 -21.00000 0.07944 0.04531 = 0.07111 -0.00140 0.01215 0.00240 AFIX 23 H88 2 0.516705 0.200176 0.453460 -21.00000 -1.20000 H88A 2 0.570377 0.238286 0.418652 -21.00000 -1.20000 AFIX 0 C89 1 0.610102 0.151780 0.426684 -21.00000 0.08262 0.04974 = 0.07295 -0.00176 0.01539 -0.00375 AFIX 23 H89 2 0.641944 0.153625 0.398089 -21.00000 -1.20000 H89A 2 0.582947 0.111236 0.427428 -21.00000 -1.20000 AFIX 0 C90 1 0.679940 0.157336 0.473235 -21.00000 0.06797 0.04125 = 0.05852 -0.00662 0.01695 -0.00456 AFIX 33 H90 2 0.721580 0.124419 0.472268 -21.00000 -1.50000 H90A 2 0.709011 0.196672 0.472532 -21.00000 -1.50000 H90B 2 0.649826 0.154148 0.501965 -21.00000 -1.50000 PART 1 AFIX 0 C91 1 0.472524 0.189375 0.379506 21.00000 0.05929 0.02300 = 0.04807 0.00087 0.01221 -0.00024 AFIX 23 H91 2 0.447450 0.159229 0.400256 21.00000 -1.20000 H91A 2 0.453725 0.178371 0.347077 21.00000 -1.20000 AFIX 0 C92 1 0.566304 0.182169 0.384484 21.00000 0.06361 0.03365 = 0.06382 0.00167 0.01027 0.00510 AFIX 23 H92 2 0.580607 0.140394 0.374737 21.00000 -1.20000 H92A 2 0.591868 0.210714 0.362677 21.00000 -1.20000 AFIX 0 C93 1 0.605181 0.192615 0.431037 21.00000 0.07203 0.03574 = 0.06977 -0.01135 0.01122 -0.01194 AFIX 23 H93 2 0.667461 0.192707 0.429214 21.00000 -1.20000 H93A 2 0.588367 0.233507 0.441595 21.00000 -1.20000 AFIX 0 C94 1 0.583311 0.148411 0.465749 21.00000 0.07132 0.04961 = 0.05502 -0.01344 0.00630 -0.00220 AFIX 33 H94 2 0.612063 0.158833 0.495893 21.00000 -1.50000 H94A 2 0.521912 0.148689 0.468621 21.00000 -1.50000 H94B 2 0.601165 0.107808 0.456214 21.00000 -1.50000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM TN926e_auto_a.res in I2/a REM wR2 = 0.2343, GooF = S = 1.134, Restrained GooF = 1.128 for all data REM R1 = 0.1094 for 6477 Fo > 4sig(Fo) and 0.1709 for all 10182 data REM 868 parameters refined using 246 restraints END WGHT 0.0721 35.8925 REM Highest difference peak 0.509, deepest hole -0.470, 1-sigma level 0.062 Q1 1 0.2500 0.2162 0.5000 10.50000 0.05 0.51 Q2 1 0.5150 -0.0012 0.3182 11.00000 0.05 0.43 Q3 1 0.7052 0.4976 0.1158 11.00000 0.05 0.33 Q4 1 0.3511 0.6227 0.2376 11.00000 0.05 0.31 Q5 1 0.3946 0.2527 0.3632 11.00000 0.05 0.30 Q6 1 0.2811 0.6299 0.2507 11.00000 0.05 0.30 Q7 1 0.4540 0.5155 0.2572 11.00000 0.05 0.28 Q8 1 0.5218 0.4557 0.1457 11.00000 0.05 0.28 Q9 1 0.5368 0.5454 0.1892 11.00000 0.05 0.28 Q10 1 0.4940 0.5743 0.2340 11.00000 0.05 0.27 Q11 1 0.4124 0.4914 0.3285 11.00000 0.05 0.27 Q12 1 0.6008 0.4520 0.0718 11.00000 0.05 0.27 Q13 1 0.2881 0.2402 0.4633 11.00000 0.05 0.26 Q14 1 0.6108 0.6646 0.4229 11.00000 0.05 0.25 Q15 1 0.2860 0.3677 0.1909 11.00000 0.05 0.25 Q16 1 0.4805 0.6874 0.2434 11.00000 0.05 0.25 Q17 1 0.2648 0.5951 0.3955 11.00000 0.05 0.25 Q18 1 0.6502 0.1627 0.4597 11.00000 0.05 0.25 Q19 1 0.4930 0.7425 0.4310 11.00000 0.05 0.25 Q20 1 0.3600 0.2661 0.4256 11.00000 0.05 0.24 ; _shelx_res_checksum 72140 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6531(3) 0.6086(2) 0.37911(19) 0.0380(12) Uani 1 1 d . . . . . C2 C 0.6211(3) 0.5760(2) 0.41782(18) 0.0367(12) Uani 1 1 d . . . . . C3 C 0.5879(3) 0.60591(19) 0.45497(16) 0.0373(12) Uani 1 1 d . . . . . C4 C 0.5846(3) 0.67245(19) 0.45441(17) 0.0374(12) Uani 1 1 d . . . . . C5 C 0.6158(3) 0.7039(2) 0.41748(19) 0.0404(12) Uani 1 1 d . . . . . C6 C 0.6516(3) 0.6726(2) 0.37928(19) 0.0388(12) Uani 1 1 d . . . . . C7 C 0.6337(3) 0.5764(2) 0.33655(18) 0.0336(11) Uani 1 1 d . . . . . C8 C 0.5874(2) 0.52098(17) 0.34929(16) 0.0270(10) Uani 1 1 d . . . . . C9 C 0.5802(3) 0.52081(17) 0.39940(16) 0.0292(10) Uani 1 1 d . . . . . C10 C 0.5111(3) 0.49800(17) 0.41883(15) 0.0295(10) Uani 1 1 d . . . . . C11 C 0.4736(3) 0.53131(18) 0.45498(15) 0.0359(12) Uani 1 1 d . . . . . C12 C 0.5126(3) 0.58440(19) 0.47362(15) 0.0367(12) Uani 1 1 d . . . . . C13 C 0.4612(3) 0.63557(19) 0.48543(15) 0.0379(12) Uani 1 1 d . . . . . C14 C 0.5067(3) 0.69050(19) 0.47359(16) 0.0368(11) Uani 1 1 d . . . . . C15 C 0.4621(3) 0.74048(18) 0.45448(16) 0.0333(11) Uani 1 1 d . . . . . C16 C 0.4948(3) 0.77369(18) 0.41597(17) 0.0330(11) Uani 1 1 d . . . . . C17 C 0.5698(3) 0.75615(18) 0.39759(18) 0.0373(12) Uani 1 1 d . . . . . C18 C 0.5766(3) 0.75534(19) 0.3480(2) 0.0398(12) Uani 1 1 d . . . . . C19 C 0.6286(3) 0.7032(2) 0.33671(19) 0.0384(12) Uani 1 1 d . . . . . C20 C 0.6085(3) 0.6709(2) 0.29607(19) 0.0405(12) Uani 1 1 d . . . . . C21 C 0.6138(3) 0.6049(2) 0.29553(17) 0.0350(11) Uani 1 1 d . . . . . C22 C 0.5552(3) 0.57885(19) 0.25625(15) 0.0326(11) Uani 1 1 d . . . . . C23 C 0.5035(3) 0.52057(17) 0.27170(15) 0.0271(10) Uani 1 1 d . . . . . C24 C 0.4491(2) 0.46401(16) 0.33633(13) 0.0203(8) Uani 1 1 d . . . . . C25 C 0.5222(2) 0.50123(16) 0.32074(14) 0.0225(9) Uani 1 1 d . . . . . C26 C 0.4426(3) 0.46023(16) 0.39087(14) 0.0243(9) Uani 1 1 d . . . . . C27 C 0.3626(3) 0.49195(18) 0.40771(15) 0.0320(11) Uani 1 1 d . . . . . C28 C 0.3834(3) 0.52836(19) 0.44846(15) 0.0354(11) Uani 1 1 d . . . . . C29 C 0.3339(4) 0.5784(2) 0.45999(17) 0.0423(13) Uani 1 1 d . . . . . C30 C 0.3749(3) 0.6333(2) 0.47876(16) 0.0391(12) Uani 1 1 d . . . . . C31 C 0.3280(3) 0.6850(2) 0.45960(16) 0.0367(11) Uani 1 1 d . . . . . C32 C 0.3718(3) 0.73753(18) 0.44777(16) 0.0333(11) Uani 1 1 d . . . . . C33 C 0.3475(3) 0.76929(18) 0.40495(16) 0.0328(11) Uani 1 1 d . . . . . C34 C 0.4228(3) 0.79142(17) 0.38502(16) 0.0309(10) Uani 1 1 d . . . . . C35 C 0.4299(3) 0.79074(17) 0.33726(17) 0.0358(11) Uani 1 1 d . . . . . C36 C 0.5089(3) 0.77253(18) 0.31789(17) 0.0398(12) Uani 1 1 d . . . . . C37 C 0.4883(4) 0.7391(2) 0.27553(18) 0.0453(13) Uani 1 1 d . . . . . C38 C 0.5376(3) 0.6878(2) 0.26485(17) 0.0414(13) Uani 1 1 d . . . . . C39 C 0.4985(3) 0.6344(2) 0.24469(15) 0.0382(12) Uani 1 1 d . . . . . C40 C 0.4121(3) 0.63193(19) 0.23870(15) 0.0379(12) Uani 1 1 d . . . . . C41 C 0.3646(3) 0.5773(2) 0.25214(15) 0.0341(11) Uani 1 1 d . . . . . C42 C 0.4083(3) 0.52873(18) 0.27184(14) 0.0283(10) Uani 1 1 d . . . . . C43 C 0.3762(3) 0.49560(18) 0.30923(14) 0.0249(9) Uani 1 1 d . . . . . C44 C 0.3018(3) 0.51137(18) 0.32789(16) 0.0301(10) Uani 1 1 d . . . . . C45 C 0.2957(3) 0.51030(19) 0.37871(17) 0.0330(11) Uani 1 1 d . . . . . C46 C 0.2450(3) 0.5634(2) 0.38952(19) 0.0417(13) Uani 1 1 d . . . . . C47 C 0.2630(3) 0.5961(2) 0.42983(18) 0.0425(13) Uani 1 1 d . . . . . C48 C 0.2588(3) 0.6627(2) 0.42892(19) 0.0415(13) Uani 1 1 d . . . . . C49 C 0.2357(3) 0.6926(2) 0.3881(2) 0.0433(13) Uani 1 1 d . . . . . C50 C 0.2808(3) 0.7467(2) 0.37536(18) 0.0385(12) Uani 1 1 d . . . . . C51 C 0.2888(3) 0.7470(2) 0.32552(19) 0.0435(13) Uani 1 1 d . . . . . C52 C 0.3602(3) 0.7688(2) 0.30683(17) 0.0416(13) Uani 1 1 d . . . . . C53 C 0.3983(4) 0.7365(2) 0.26812(17) 0.0456(14) Uani 1 1 d . . . . . C54 C 0.3596(4) 0.6837(2) 0.25051(16) 0.0448(13) Uani 1 1 d . . . . . C55 C 0.2871(3) 0.5950(2) 0.27079(17) 0.0388(12) Uani 1 1 d . . . . . C56 C 0.2556(3) 0.5629(2) 0.30810(18) 0.0390(12) Uani 1 1 d . . . . . C57 C 0.2206(3) 0.5951(2) 0.3465(2) 0.0435(13) Uani 1 1 d . . . . . C58 C 0.2165(3) 0.6588(2) 0.3453(2) 0.0448(14) Uani 1 1 d . . . . . C59 C 0.2482(3) 0.6918(2) 0.3066(2) 0.0479(14) Uani 1 1 d . . . . . C60 C 0.2836(3) 0.6614(2) 0.26997(17) 0.0448(14) Uani 1 1 d . . . . . C61 C 0.6027(3) 0.5523(2) 0.21520(17) 0.0433(13) Uani 1 1 d . . . . . H61 H 0.606581 0.583128 0.190260 0.052 Uiso 1 1 calc R U . . . H61A H 0.660816 0.540025 0.226083 0.052 Uiso 1 1 calc R U . . . N1 N 0.5541(3) 0.49900(16) 0.19744(13) 0.0366(9) Uani 1 1 d . . . . . C62 C 0.5281(3) 0.46734(18) 0.23929(15) 0.0295(10) Uani 1 1 d . . . . . H62 H 0.578057 0.445349 0.254223 0.035 Uiso 1 1 calc R U . . . C63 C 0.4540(3) 0.42265(18) 0.23198(14) 0.0284(10) Uani 1 1 d . . . . . C64 C 0.4087(3) 0.4206(2) 0.18943(16) 0.0348(11) Uani 1 1 d . . . . . H64 H 0.427676 0.443614 0.164082 0.042 Uiso 1 1 calc R U . . . C65 C 0.3364(3) 0.3859(2) 0.18290(17) 0.0408(12) Uani 1 1 d . . . . . H65 H 0.306422 0.385139 0.153224 0.049 Uiso 1 1 calc R U . . . C66 C 0.3071(3) 0.3519(2) 0.21961(18) 0.0425(13) Uani 1 1 d . . . . . H66 H 0.257860 0.327429 0.214925 0.051 Uiso 1 1 calc R U . . . C67 C 0.3506(3) 0.35426(19) 0.26320(16) 0.0325(10) Uani 1 1 d . . . . . H67 H 0.330164 0.331929 0.288515 0.039 Uiso 1 1 calc R U . . . C68 C 0.4239(3) 0.38903(17) 0.27001(14) 0.0249(9) Uani 1 1 d . . . . . C69 C 0.4632(3) 0.39706(17) 0.31933(14) 0.0253(9) Uani 1 1 d . . . . . H69 H 0.525379 0.389197 0.319156 0.030 Uiso 1 1 calc R U . . . N2 N 0.4281(2) 0.35946(14) 0.35555(11) 0.0264(8) Uani 1 1 d . . . . . C70 C 0.4518(3) 0.39089(18) 0.39974(15) 0.0337(11) Uani 1 1 d . . . . . H70 H 0.510872 0.380921 0.410278 0.040 Uiso 1 1 calc R U . . . H70A H 0.414148 0.377943 0.424217 0.040 Uiso 1 1 calc R U . . . C71 C 0.6078(3) 0.4594(2) 0.17005(17) 0.0444(13) Uani 1 1 d . . . . . H71 H 0.577289 0.420846 0.162994 0.053 Uiso 1 1 calc R U . . . H71A H 0.660156 0.449464 0.189147 0.053 Uiso 1 1 calc R U . . . C72 C 0.6318(4) 0.4885(2) 0.12422(18) 0.0524(15) Uani 1 1 d . . . . . H72 H 0.659412 0.528337 0.132483 0.063 Uiso 1 1 calc R U . A 1 C73 C 0.5528(4) 0.5029(2) 0.09262(18) 0.0556(16) Uani 1 1 d . . . . . H73 H 0.512963 0.526346 0.111007 0.067 Uiso 1 1 calc R U . . . H73A H 0.569701 0.529578 0.066994 0.067 Uiso 1 1 calc R U . . . C74 C 0.5055(4) 0.4480(3) 0.0711(2) 0.0639(17) Uani 1 1 d . . . . . H74 H 0.540665 0.429203 0.047658 0.077 Uiso 1 1 calc R U . . . H74A H 0.497718 0.417539 0.095842 0.077 Uiso 1 1 calc R U . . . C75 C 0.4227(5) 0.4633(4) 0.0487(3) 0.088(2) Uani 1 1 d . . . . . H75 H 0.430426 0.492829 0.023320 0.106 Uiso 1 1 calc R U . . . H75A H 0.387864 0.483077 0.071893 0.106 Uiso 1 1 calc R U . . . C76 C 0.3746(6) 0.4068(4) 0.0283(3) 0.112(3) Uani 1 1 d . . . . . H76 H 0.319753 0.419563 0.013765 0.167 Uiso 1 1 calc R U . . . H76A H 0.408100 0.387505 0.004774 0.167 Uiso 1 1 calc R U . . . H76B H 0.365523 0.377749 0.053365 0.167 Uiso 1 1 calc R U . . . C77 C 0.4652(3) 0.29767(17) 0.35483(16) 0.0303(10) Uani 1 1 d . . . . . H77 H 0.527385 0.301424 0.360046 0.036 Uiso 1 1 calc R U . . . H77A H 0.453528 0.280420 0.323233 0.036 Uiso 1 1 calc R U . . . C78 C 0.4341(3) 0.25268(19) 0.39014(18) 0.0382(12) Uani 1 1 d . . . . . H78 H 0.460941 0.265371 0.421056 0.046 Uiso 1 1 calc R U . B 1 C79 C 0.687(4) 0.450(4) 0.097(2) 0.068(4) Uani 0.343(10) 1 d . U P C 2 H79 H 0.653446 0.413577 0.087053 0.082 Uiso 0.343(10) 1 calc R U P C 2 H79A H 0.733888 0.435779 0.118509 0.082 Uiso 0.343(10) 1 calc R U P C 2 C80 C 0.7237(13) 0.4755(9) 0.0554(7) 0.075(4) Uani 0.343(10) 1 d . U P C 2 H80 H 0.758399 0.444500 0.041192 0.113 Uiso 0.343(10) 1 calc R U P C 2 H80A H 0.678181 0.488371 0.032814 0.113 Uiso 0.343(10) 1 calc R U P C 2 H80B H 0.759061 0.510695 0.064442 0.113 Uiso 0.343(10) 1 calc R U P C 2 C81 C 0.7000(17) 0.4483(19) 0.1016(12) 0.064(3) Uani 0.657(10) 1 d . U P C 1 H81 H 0.674634 0.408186 0.093565 0.077 Uiso 0.657(10) 1 calc R U P C 1 H81A H 0.715045 0.467780 0.072086 0.077 Uiso 0.657(10) 1 calc R U P C 1 C82 C 0.7762(6) 0.4390(5) 0.1306(4) 0.075(3) Uani 0.657(10) 1 d . U P C 1 H82 H 0.815368 0.413511 0.113995 0.113 Uiso 0.657(10) 1 calc R U P C 1 H82A H 0.802758 0.478330 0.138007 0.113 Uiso 0.657(10) 1 calc R U P C 1 H82B H 0.762279 0.418636 0.159522 0.113 Uiso 0.657(10) 1 calc R U P C 1 C83 C 0.3397(9) 0.2519(7) 0.3960(6) 0.054(3) Uani 0.61(2) 1 d . U P D 1 H83 H 0.311425 0.234996 0.367103 0.064 Uiso 0.61(2) 1 calc R U P D 1 H83A H 0.320369 0.294532 0.398748 0.064 Uiso 0.61(2) 1 calc R U P D 1 C84 C 0.3087(7) 0.2159(5) 0.4376(6) 0.050(3) Uani 0.61(2) 1 d . U P D 1 H84 H 0.246890 0.218826 0.437680 0.076 Uiso 0.61(2) 1 calc R U P D 1 H84A H 0.325238 0.173172 0.434985 0.076 Uiso 0.61(2) 1 calc R U P D 1 H84B H 0.334217 0.232934 0.466750 0.076 Uiso 0.61(2) 1 calc R U P D 1 C85 C 0.3458(17) 0.2422(12) 0.3771(10) 0.057(4) Uani 0.39(2) 1 d . U P D 2 H85 H 0.341287 0.221438 0.346447 0.069 Uiso 0.39(2) 1 calc R U P D 2 H85A H 0.316925 0.282038 0.373331 0.069 Uiso 0.39(2) 1 calc R U P D 2 C86 C 0.2980(12) 0.2025(9) 0.4137(10) 0.055(3) Uani 0.39(2) 1 d . U P D 2 H86 H 0.238638 0.197265 0.402581 0.083 Uiso 0.39(2) 1 calc R U P D 2 H86A H 0.325155 0.162499 0.417066 0.083 Uiso 0.39(2) 1 calc R U P D 2 H86B H 0.300760 0.223178 0.443987 0.083 Uiso 0.39(2) 1 calc R U P D 2 C87 C 0.481(3) 0.1950(17) 0.3916(11) 0.053(3) Uani 0.339(6) 1 d . U P D 2 H87 H 0.443165 0.161069 0.398932 0.064 Uiso 0.339(6) 1 calc R U P D 2 H87A H 0.503907 0.186927 0.360777 0.064 Uiso 0.339(6) 1 calc R U P D 2 C88 C 0.5423(15) 0.1986(8) 0.4229(7) 0.065(3) Uani 0.339(6) 1 d . U P D 2 H88 H 0.516705 0.200176 0.453460 0.078 Uiso 0.339(6) 1 calc R U P D 2 H88A H 0.570377 0.238286 0.418652 0.078 Uiso 0.339(6) 1 calc R U P D 2 C89 C 0.6101(13) 0.1518(9) 0.4267(7) 0.068(3) Uani 0.339(6) 1 d . U P D 2 H89 H 0.641944 0.153625 0.398089 0.082 Uiso 0.339(6) 1 calc R U P D 2 H89A H 0.582947 0.111236 0.427428 0.082 Uiso 0.339(6) 1 calc R U P D 2 C90 C 0.6799(11) 0.1573(7) 0.4732(6) 0.055(3) Uani 0.339(6) 1 d . U P D 2 H90 H 0.721580 0.124419 0.472268 0.083 Uiso 0.339(6) 1 calc R U P D 2 H90A H 0.709011 0.196672 0.472532 0.083 Uiso 0.339(6) 1 calc R U P D 2 H90B H 0.649826 0.154148 0.501965 0.083 Uiso 0.339(6) 1 calc R U P D 2 C91 C 0.4725(11) 0.1894(7) 0.3795(4) 0.043(2) Uani 0.661(6) 1 d . U P D 1 H91 H 0.447450 0.159229 0.400256 0.052 Uiso 0.661(6) 1 calc R U P D 1 H91A H 0.453725 0.178371 0.347077 0.052 Uiso 0.661(6) 1 calc R U P D 1 C92 C 0.5663(6) 0.1822(4) 0.3845(3) 0.0534(19) Uani 0.661(6) 1 d . U P D 1 H92 H 0.580607 0.140394 0.374737 0.064 Uiso 0.661(6) 1 calc R U P D 1 H92A H 0.591868 0.210714 0.362677 0.064 Uiso 0.661(6) 1 calc R U P D 1 C93 C 0.6052(7) 0.1926(4) 0.4310(3) 0.059(2) Uani 0.661(6) 1 d . U P D 1 H93 H 0.667461 0.192707 0.429214 0.071 Uiso 0.661(6) 1 calc R U P D 1 H93A H 0.588367 0.233507 0.441595 0.071 Uiso 0.661(6) 1 calc R U P D 1 C94 C 0.5833(6) 0.1484(4) 0.4657(3) 0.059(2) Uani 0.661(6) 1 d . U P D 1 H94 H 0.612063 0.158833 0.495893 0.088 Uiso 0.661(6) 1 calc R U P D 1 H94A H 0.521912 0.148689 0.468621 0.088 Uiso 0.661(6) 1 calc R U P D 1 H94B H 0.601165 0.107808 0.456214 0.088 Uiso 0.661(6) 1 calc R U P D 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.015(2) 0.032(2) 0.067(4) -0.007(2) -0.006(2) 0.0031(18) C2 0.024(2) 0.030(2) 0.053(3) 0.002(2) -0.020(2) 0.0062(19) C3 0.045(3) 0.027(2) 0.037(3) -0.006(2) -0.023(2) 0.008(2) C4 0.038(3) 0.024(2) 0.047(3) -0.005(2) -0.022(2) -0.004(2) C5 0.026(3) 0.025(2) 0.069(4) -0.015(2) -0.008(2) -0.0021(19) C6 0.018(2) 0.027(2) 0.071(4) -0.006(2) -0.002(2) -0.0125(18) C7 0.012(2) 0.032(2) 0.058(3) 0.001(2) 0.009(2) 0.0038(18) C8 0.016(2) 0.0137(19) 0.052(3) 0.0012(18) 0.0054(19) 0.0049(16) C9 0.029(2) 0.019(2) 0.038(3) 0.0007(18) -0.016(2) 0.0085(18) C10 0.042(3) 0.017(2) 0.028(2) 0.0070(17) -0.013(2) -0.0002(19) C11 0.072(4) 0.018(2) 0.017(2) 0.0051(17) -0.003(2) 0.001(2) C12 0.059(3) 0.026(2) 0.023(2) 0.0027(19) -0.015(2) 0.004(2) C13 0.072(4) 0.024(2) 0.017(2) 0.0020(18) -0.005(2) 0.001(2) C14 0.047(3) 0.026(2) 0.035(3) -0.0042(19) -0.012(2) 0.002(2) C15 0.048(3) 0.015(2) 0.036(3) -0.0051(18) -0.004(2) 0.0011(19) C16 0.031(3) 0.015(2) 0.053(3) -0.0026(19) 0.000(2) -0.0017(17) C17 0.034(3) 0.016(2) 0.062(4) -0.007(2) -0.001(2) -0.0074(18) C18 0.035(3) 0.016(2) 0.070(4) 0.000(2) 0.018(3) -0.0043(19) C19 0.025(2) 0.027(2) 0.065(4) -0.006(2) 0.019(2) -0.0121(19) C20 0.033(3) 0.030(2) 0.061(3) 0.009(2) 0.025(2) -0.002(2) C21 0.025(2) 0.029(2) 0.053(3) -0.003(2) 0.021(2) -0.0038(19) C22 0.035(3) 0.031(2) 0.035(3) 0.015(2) 0.023(2) 0.005(2) C23 0.030(2) 0.019(2) 0.032(2) 0.0038(17) 0.0071(19) 0.0051(17) C24 0.024(2) 0.0158(19) 0.021(2) -0.0009(15) 0.0012(16) 0.0005(16) C25 0.024(2) 0.0144(18) 0.031(2) 0.0030(16) 0.0104(18) 0.0069(16) C26 0.036(2) 0.0129(18) 0.024(2) 0.0076(16) 0.0009(18) -0.0029(17) C27 0.051(3) 0.020(2) 0.027(2) 0.0024(18) 0.014(2) -0.016(2) C28 0.059(3) 0.026(2) 0.023(2) 0.0047(18) 0.013(2) -0.008(2) C29 0.068(4) 0.029(2) 0.033(3) -0.007(2) 0.030(3) -0.014(2) C30 0.061(4) 0.030(2) 0.028(3) -0.003(2) 0.013(2) -0.006(2) C31 0.042(3) 0.035(3) 0.035(3) -0.007(2) 0.017(2) -0.002(2) C32 0.043(3) 0.020(2) 0.037(3) -0.0108(19) 0.007(2) -0.001(2) C33 0.031(3) 0.023(2) 0.045(3) -0.007(2) 0.004(2) 0.0079(19) C34 0.036(3) 0.015(2) 0.041(3) -0.0003(18) 0.001(2) 0.0097(18) C35 0.049(3) 0.0117(19) 0.047(3) 0.0102(19) 0.006(2) 0.0079(19) C36 0.062(3) 0.013(2) 0.046(3) 0.010(2) 0.020(3) 0.000(2) C37 0.070(4) 0.024(2) 0.044(3) 0.020(2) 0.019(3) 0.008(2) C38 0.069(4) 0.023(2) 0.035(3) 0.009(2) 0.027(3) -0.002(2) C39 0.063(3) 0.029(2) 0.024(2) 0.0112(19) 0.015(2) 0.008(2) C40 0.068(4) 0.024(2) 0.020(2) 0.0098(18) -0.003(2) 0.012(2) C41 0.041(3) 0.037(2) 0.024(2) -0.0051(19) -0.007(2) 0.013(2) C42 0.040(3) 0.022(2) 0.022(2) -0.0025(17) -0.0045(19) 0.0018(19) C43 0.023(2) 0.024(2) 0.026(2) -0.0062(17) -0.0061(18) -0.0016(17) C44 0.016(2) 0.027(2) 0.047(3) -0.012(2) -0.0051(19) -0.0089(17) C45 0.027(2) 0.027(2) 0.047(3) -0.012(2) 0.019(2) -0.0127(19) C46 0.023(2) 0.039(3) 0.065(4) -0.019(3) 0.020(2) -0.015(2) C47 0.037(3) 0.043(3) 0.050(3) -0.010(2) 0.030(3) -0.012(2) C48 0.033(3) 0.036(3) 0.059(4) -0.018(2) 0.029(2) -0.008(2) C49 0.021(2) 0.042(3) 0.067(4) -0.012(3) 0.008(2) 0.006(2) C50 0.018(2) 0.036(3) 0.061(4) -0.011(2) 0.002(2) 0.0144(19) C51 0.040(3) 0.037(3) 0.051(3) -0.005(2) -0.018(2) 0.023(2) C52 0.062(4) 0.025(2) 0.037(3) 0.009(2) -0.006(3) 0.022(2) C53 0.084(4) 0.021(2) 0.030(3) 0.012(2) -0.006(3) 0.017(2) C54 0.065(4) 0.038(3) 0.030(3) 0.010(2) -0.013(2) 0.021(3) C55 0.033(3) 0.042(3) 0.038(3) -0.005(2) -0.021(2) 0.009(2) C56 0.011(2) 0.046(3) 0.058(3) -0.027(3) -0.011(2) -0.0025(19) C57 0.011(2) 0.046(3) 0.073(4) -0.018(3) -0.001(2) -0.002(2) C58 0.008(2) 0.053(3) 0.072(4) -0.027(3) -0.008(2) 0.011(2) C59 0.030(3) 0.047(3) 0.064(4) -0.006(3) -0.020(3) 0.022(2) C60 0.051(3) 0.038(3) 0.041(3) -0.009(2) -0.032(3) 0.023(2) C61 0.061(3) 0.029(2) 0.043(3) 0.006(2) 0.026(3) -0.001(2) N1 0.056(3) 0.0262(19) 0.029(2) 0.0049(16) 0.0167(18) 0.0059(18) C62 0.036(3) 0.025(2) 0.029(2) 0.0053(18) 0.0097(19) 0.0052(19) C63 0.040(3) 0.025(2) 0.021(2) -0.0032(17) 0.0061(19) 0.0141(19) C64 0.045(3) 0.031(2) 0.028(3) -0.0057(19) 0.000(2) 0.009(2) C65 0.037(3) 0.050(3) 0.035(3) -0.013(2) -0.010(2) 0.025(2) C66 0.035(3) 0.037(3) 0.055(3) -0.026(2) 0.001(2) 0.010(2) C67 0.032(3) 0.031(2) 0.035(3) -0.0121(19) -0.001(2) 0.0058(19) C68 0.031(2) 0.0192(19) 0.024(2) -0.0047(17) 0.0044(18) 0.0077(17) C69 0.025(2) 0.019(2) 0.033(2) 0.0019(17) 0.0050(18) 0.0003(17) N2 0.039(2) 0.0189(17) 0.0221(19) 0.0010(14) 0.0054(15) -0.0040(15) C70 0.053(3) 0.018(2) 0.030(3) 0.0034(18) 0.001(2) -0.005(2) C71 0.057(3) 0.034(3) 0.043(3) 0.002(2) 0.017(2) 0.008(2) C72 0.082(4) 0.043(3) 0.035(3) -0.002(2) 0.025(3) 0.002(3) C73 0.100(5) 0.038(3) 0.031(3) 0.003(2) 0.023(3) 0.009(3) C74 0.089(5) 0.063(4) 0.041(4) 0.005(3) 0.012(3) 0.011(3) C75 0.090(6) 0.102(6) 0.074(5) 0.018(4) 0.006(4) 0.013(5) C76 0.109(7) 0.106(7) 0.116(7) 0.019(5) -0.023(5) -0.016(5) C77 0.031(2) 0.022(2) 0.038(3) -0.0021(18) 0.003(2) -0.0018(18) C78 0.042(3) 0.020(2) 0.054(3) 0.004(2) 0.007(2) -0.0023(19) C79 0.073(8) 0.076(6) 0.059(7) -0.011(6) 0.031(7) -0.006(7) C80 0.082(7) 0.081(6) 0.065(7) -0.004(6) 0.022(6) -0.007(6) C81 0.072(7) 0.072(5) 0.052(6) -0.012(5) 0.027(5) -0.007(6) C82 0.069(5) 0.088(5) 0.071(6) -0.020(4) 0.022(4) -0.005(5) C83 0.037(4) 0.044(5) 0.081(8) 0.034(6) 0.015(6) 0.006(4) C84 0.034(4) 0.047(5) 0.070(7) 0.028(5) 0.006(4) 0.002(3) C85 0.045(6) 0.047(7) 0.079(10) 0.030(8) -0.001(8) 0.015(6) C86 0.042(5) 0.049(5) 0.075(7) 0.024(6) 0.006(6) 0.004(4) C87 0.065(6) 0.031(6) 0.066(7) 0.005(6) 0.015(6) 0.003(5) C88 0.079(5) 0.045(5) 0.071(5) -0.001(5) 0.012(5) 0.002(5) C89 0.083(5) 0.050(5) 0.073(5) -0.002(5) 0.015(5) -0.004(5) C90 0.068(6) 0.041(5) 0.059(6) -0.007(5) 0.017(5) -0.005(5) C91 0.059(5) 0.023(4) 0.048(6) 0.001(4) 0.012(5) 0.000(4) C92 0.064(4) 0.034(3) 0.064(4) 0.002(3) 0.010(4) 0.005(3) C93 0.072(5) 0.036(4) 0.070(4) -0.011(3) 0.011(4) -0.012(4) C94 0.071(4) 0.050(4) 0.055(4) -0.013(3) 0.006(4) -0.002(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C6 C1 C7 119.7(5) . . ? C6 C1 C2 119.2(5) . . ? C7 C1 C2 110.3(4) . . ? C3 C2 C1 121.8(4) . . ? C3 C2 C9 119.6(5) . . ? C1 C2 C9 107.6(4) . . ? C2 C3 C12 120.0(4) . . ? C2 C3 C4 118.8(5) . . ? C12 C3 C4 107.9(4) . . ? C5 C4 C14 120.7(4) . . ? C5 C4 C3 119.6(5) . . ? C14 C4 C3 107.6(4) . . ? C4 C5 C6 121.4(4) . . ? C4 C5 C17 120.1(4) . . ? C6 C5 C17 106.8(5) . . ? C1 C6 C19 118.2(4) . . ? C1 C6 C5 119.2(5) . . ? C19 C6 C5 109.7(4) . . ? C21 C7 C1 122.8(4) . . ? C21 C7 C8 120.3(4) . . ? C1 C7 C8 106.3(4) . . ? C25 C8 C9 119.9(4) . . ? C25 C8 C7 119.1(4) . . ? C9 C8 C7 108.5(4) . . ? C10 C9 C8 121.6(4) . . ? C10 C9 C2 120.7(4) . . ? C8 C9 C2 107.3(4) . . ? C9 C10 C11 119.4(4) . . ? C9 C10 C26 122.8(4) . . ? C11 C10 C26 110.0(4) . . ? C12 C11 C10 120.6(5) . . ? C12 C11 C28 119.8(4) . . ? C10 C11 C28 109.7(4) . . ? C11 C12 C3 119.4(4) . . ? C11 C12 C13 119.7(5) . . ? C3 C12 C13 109.2(4) . . ? C30 C13 C12 120.8(4) . . ? C30 C13 C14 120.0(4) . . ? C12 C13 C14 107.3(4) . . ? C15 C14 C4 119.4(4) . . ? C15 C14 C13 119.8(4) . . ? C4 C14 C13 108.0(4) . . ? C14 C15 C32 119.5(4) . . ? C14 C15 C16 120.0(4) . . ? C32 C15 C16 108.7(4) . . ? C17 C16 C15 120.5(4) . . ? C17 C16 C34 120.0(5) . . ? C15 C16 C34 107.3(4) . . ? C16 C17 C18 120.1(4) . . ? C16 C17 C5 119.4(5) . . ? C18 C17 C5 108.2(4) . . ? C36 C18 C17 120.9(4) . . ? C36 C18 C19 120.0(5) . . ? C17 C18 C19 108.0(4) . . ? C20 C19 C6 121.0(4) . . ? C20 C19 C18 119.1(5) . . ? C6 C19 C18 107.3(4) . . ? C19 C20 C38 121.4(4) . . ? C19 C20 C21 120.7(5) . . ? C38 C20 C21 107.2(4) . . ? C7 C21 C20 117.6(4) . . ? C7 C21 C22 124.5(4) . . ? C20 C21 C22 110.4(4) . . ? C21 C22 C39 100.5(4) . . ? C21 C22 C61 113.6(4) . . ? C39 C22 C61 116.0(4) . . ? C21 C22 C23 113.2(3) . . ? C39 C22 C23 113.2(4) . . ? C61 C22 C23 101.0(3) . . ? C25 C23 C42 99.9(3) . . ? C25 C23 C62 108.0(3) . . ? C42 C23 C62 112.0(3) . . ? C25 C23 C22 114.7(4) . . ? C42 C23 C22 115.5(3) . . ? C62 C23 C22 106.6(3) . . ? C25 C24 C43 99.9(3) . . ? C25 C24 C69 106.9(3) . . ? C43 C24 C69 112.7(3) . . ? C25 C24 C26 114.9(3) . . ? C43 C24 C26 116.0(3) . . ? C69 C24 C26 106.2(3) . . ? C8 C25 C23 125.8(4) . . ? C8 C25 C24 124.5(4) . . ? C23 C25 C24 109.0(3) . . ? C27 C26 C10 99.0(3) . . ? C27 C26 C70 117.5(4) . . ? C10 C26 C70 112.7(3) . . ? C27 C26 C24 113.0(3) . . ? C10 C26 C24 113.6(3) . . ? C70 C26 C24 101.7(3) . . ? C45 C27 C28 117.4(4) . . ? C45 C27 C26 124.1(4) . . ? C28 C27 C26 110.8(4) . . ? C29 C28 C11 120.1(4) . . ? C29 C28 C27 121.7(5) . . ? C11 C28 C27 107.9(4) . . ? C28 C29 C47 120.0(4) . . ? C28 C29 C30 119.7(5) . . ? C47 C29 C30 108.3(4) . . ? C13 C30 C31 120.6(4) . . ? C13 C30 C29 119.9(4) . . ? C31 C30 C29 107.7(4) . . ? C32 C31 C30 119.4(4) . . ? C32 C31 C48 120.0(4) . . ? C30 C31 C48 108.4(4) . . ? C31 C32 C15 120.6(4) . . ? C31 C32 C33 119.7(4) . . ? C15 C32 C33 107.7(4) . . ? C50 C33 C34 119.3(4) . . ? C50 C33 C32 119.6(4) . . ? C34 C33 C32 108.6(4) . . ? C35 C34 C33 120.7(4) . . ? C35 C34 C16 119.6(4) . . ? C33 C34 C16 107.7(4) . . ? C34 C35 C52 119.8(4) . . ? C34 C35 C36 120.4(4) . . ? C52 C35 C36 108.5(4) . . ? C18 C36 C37 120.9(4) . . ? C18 C36 C35 119.0(5) . . ? C37 C36 C35 108.0(5) . . ? C38 C37 C53 119.7(5) . . ? C38 C37 C36 119.4(5) . . ? C53 C37 C36 108.5(4) . . ? C37 C38 C39 120.6(5) . . ? C37 C38 C20 119.3(5) . . ? C39 C38 C20 109.9(4) . . ? C40 C39 C38 119.1(4) . . ? C40 C39 C22 124.1(4) . . ? C38 C39 C22 109.3(4) . . ? C39 C40 C54 121.2(4) . . ? C39 C40 C41 121.2(4) . . ? C54 C40 C41 105.5(4) . . ? C42 C41 C55 118.8(4) . . ? C42 C41 C40 119.1(4) . . ? C55 C41 C40 109.8(4) . . ? C41 C42 C43 121.1(4) . . ? C41 C42 C23 124.4(4) . . ? C43 C42 C23 110.0(3) . . ? C44 C43 C42 121.5(4) . . ? C44 C43 C24 124.0(4) . . ? C42 C43 C24 109.1(3) . . ? C43 C44 C56 118.1(4) . . ? C43 C44 C45 119.7(4) . . ? C56 C44 C45 109.9(4) . . ? C27 C45 C46 121.4(4) . . ? C27 C45 C44 120.9(4) . . ? C46 C45 C44 105.6(4) . . ? C47 C46 C57 119.8(5) . . ? C47 C46 C45 120.5(5) . . ? C57 C46 C45 108.9(4) . . ? C46 C47 C29 118.8(5) . . ? C46 C47 C48 119.9(5) . . ? C29 C47 C48 108.4(4) . . ? C49 C48 C31 120.5(4) . . ? C49 C48 C47 120.2(5) . . ? C31 C48 C47 107.2(5) . . ? C48 C49 C50 120.1(5) . . ? C48 C49 C58 120.5(5) . . ? C50 C49 C58 106.7(5) . . ? C33 C50 C51 119.3(4) . . ? C33 C50 C49 120.1(5) . . ? C51 C50 C49 109.2(4) . . ? C52 C51 C50 121.0(5) . . ? C52 C51 C59 120.0(5) . . ? C50 C51 C59 107.5(5) . . ? C51 C52 C35 119.8(5) . . ? C51 C52 C53 120.8(5) . . ? C35 C52 C53 106.5(5) . . ? C54 C53 C37 119.8(4) . . ? C54 C53 C52 118.9(5) . . ? C37 C53 C52 108.5(4) . . ? C53 C54 C60 120.0(5) . . ? C53 C54 C40 119.4(5) . . ? C60 C54 C40 108.9(4) . . ? C56 C55 C41 120.4(4) . . ? C56 C55 C60 120.0(5) . . ? C41 C55 C60 107.5(5) . . ? C55 C56 C44 120.0(4) . . ? C55 C56 C57 120.5(4) . . ? C44 C56 C57 106.9(5) . . ? C58 C57 C56 119.3(5) . . ? C58 C57 C46 120.6(5) . . ? C56 C57 C46 108.7(4) . . ? C57 C58 C59 120.2(5) . . ? C57 C58 C49 119.0(5) . . ? C59 C58 C49 109.2(5) . . ? C60 C59 C58 121.0(5) . . ? C60 C59 C51 119.5(5) . . ? C58 C59 C51 107.3(5) . . ? C59 C60 C54 120.8(5) . . ? C59 C60 C55 119.0(5) . . ? C54 C60 C55 108.3(4) . . ? N1 C61 C22 107.1(4) . . ? C62 N1 C71 110.8(3) . . ? C62 N1 C61 105.0(3) . . ? C71 N1 C61 110.3(4) . . ? N1 C62 C63 116.2(4) . . ? N1 C62 C23 103.0(3) . . ? C63 C62 C23 110.2(3) . . ? C64 C63 C68 118.8(4) . . ? C64 C63 C62 119.6(4) . . ? C68 C63 C62 121.1(4) . . ? C65 C64 C63 121.4(4) . . ? C64 C65 C66 120.4(4) . . ? C67 C66 C65 119.4(5) . . ? C68 C67 C66 120.5(4) . . ? C67 C68 C63 119.5(4) . . ? C67 C68 C69 118.9(4) . . ? C63 C68 C69 121.1(4) . . ? N2 C69 C68 116.4(3) . . ? N2 C69 C24 104.0(3) . . ? C68 C69 C24 109.9(3) . . ? C69 N2 C70 105.1(3) . . ? C69 N2 C77 109.9(3) . . ? C70 N2 C77 111.3(3) . . ? N2 C70 C26 107.7(3) . . ? N1 C71 C72 113.1(4) . . ? C79 C72 C71 114(3) . . ? C79 C72 C73 107(2) . . ? C71 C72 C73 111.0(5) . . ? C71 C72 C81 109.5(14) . . ? C73 C72 C81 115.4(12) . . ? C74 C73 C72 115.9(4) . . ? C75 C74 C73 113.6(6) . . ? C74 C75 C76 112.9(6) . . ? N2 C77 C78 116.3(4) . . ? C85 C78 C87 110.6(19) . . ? C85 C78 C77 106.1(11) . . ? C87 C78 C77 113.3(16) . . ? C83 C78 C77 116.3(7) . . ? C83 C78 C91 114.3(9) . . ? C77 C78 C91 107.7(7) . . ? C72 C79 C80 119(5) . . ? C82 C81 C72 114(2) . . ? C78 C83 C84 117.1(10) . . ? C78 C85 C86 114.0(16) . . ? C88 C87 C78 109(2) . . ? C87 C88 C89 121(2) . . ? C88 C89 C90 116.3(17) . . ? C92 C91 C78 118.4(10) . . ? C93 C92 C91 115.7(9) . . ? C94 C93 C92 114.9(8) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.408(6) . ? C1 C7 1.429(7) . ? C1 C2 1.440(7) . ? C2 C3 1.383(7) . ? C2 C9 1.458(6) . ? C3 C12 1.417(7) . ? C3 C4 1.463(6) . ? C4 C5 1.382(7) . ? C4 C14 1.437(7) . ? C5 C6 1.440(7) . ? C5 C17 1.457(6) . ? C6 C19 1.423(7) . ? C7 C21 1.354(7) . ? C7 C8 1.479(6) . ? C8 C25 1.349(6) . ? C8 C9 1.450(6) . ? C9 C10 1.353(6) . ? C10 C11 1.428(6) . ? C10 C26 1.550(6) . ? C11 C12 1.410(6) . ? C11 C28 1.430(7) . ? C12 C13 1.441(6) . ? C13 C30 1.368(7) . ? C13 C14 1.457(6) . ? C14 C15 1.399(6) . ? C15 C32 1.432(6) . ? C15 C16 1.447(6) . ? C16 C17 1.382(6) . ? C16 C34 1.455(6) . ? C17 C18 1.434(7) . ? C18 C36 1.388(7) . ? C18 C19 1.458(6) . ? C19 C20 1.387(7) . ? C20 C38 1.441(7) . ? C20 C21 1.452(6) . ? C21 C22 1.528(7) . ? C22 C39 1.539(6) . ? C22 C61 1.550(6) . ? C22 C23 1.597(6) . ? C23 C25 1.483(6) . ? C23 C42 1.518(6) . ? C23 C62 1.559(6) . ? C24 C25 1.507(5) . ? C24 C43 1.519(5) . ? C24 C69 1.570(5) . ? C24 C26 1.578(5) . ? C26 C27 1.547(6) . ? C26 C70 1.550(5) . ? C27 C45 1.368(6) . ? C27 C28 1.439(6) . ? C28 C29 1.401(7) . ? C29 C47 1.429(7) . ? C29 C30 1.458(6) . ? C30 C31 1.447(7) . ? C31 C32 1.398(6) . ? C31 C48 1.449(7) . ? C32 C33 1.445(6) . ? C33 C50 1.405(6) . ? C33 C34 1.437(6) . ? C34 C35 1.383(6) . ? C35 C52 1.448(7) . ? C35 C36 1.454(7) . ? C36 C37 1.442(7) . ? C37 C38 1.414(7) . ? C37 C53 1.429(7) . ? C38 C39 1.433(7) . ? C39 C40 1.369(7) . ? C40 C54 1.460(6) . ? C40 C41 1.481(7) . ? C41 C42 1.374(6) . ? C41 C55 1.422(7) . ? C42 C43 1.416(6) . ? C43 C44 1.368(6) . ? C44 C56 1.446(6) . ? C44 C45 1.468(6) . ? C45 C46 1.460(6) . ? C46 C47 1.377(7) . ? C46 C57 1.450(7) . ? C47 C48 1.464(7) . ? C48 C49 1.373(7) . ? C49 C50 1.444(7) . ? C49 C58 1.453(7) . ? C50 C51 1.444(7) . ? C51 C52 1.367(7) . ? C51 C59 1.461(7) . ? C52 C53 1.477(7) . ? C53 C54 1.394(7) . ? C54 C60 1.443(8) . ? C55 C56 1.400(7) . ? C55 C60 1.459(7) . ? C56 C57 1.446(7) . ? C57 C58 1.401(7) . ? C58 C59 1.443(8) . ? C59 C60 1.393(7) . ? C61 N1 1.476(6) . ? N1 C62 1.469(5) . ? N1 C71 1.476(6) . ? C62 C63 1.534(6) . ? C63 C64 1.379(6) . ? C63 C68 1.425(6) . ? C64 C65 1.377(7) . ? C65 C66 1.394(7) . ? C66 C67 1.392(6) . ? C67 C68 1.392(6) . ? C68 C69 1.522(6) . ? C69 N2 1.463(5) . ? N2 C70 1.473(5) . ? N2 C77 1.480(5) . ? C71 C72 1.532(7) . ? C72 C79 1.47(7) . ? C72 C73 1.532(8) . ? C72 C81 1.57(4) . ? C73 C74 1.530(8) . ? C74 C75 1.462(9) . ? C75 C76 1.552(10) . ? C77 C78 1.519(6) . ? C78 C85 1.44(3) . ? C78 C87 1.47(4) . ? C78 C83 1.514(15) . ? C78 C91 1.556(17) . ? C79 C80 1.48(7) . ? C81 C82 1.44(3) . ? C83 C84 1.538(14) . ? C85 C86 1.59(3) . ? C87 C88 1.28(4) . ? C88 C89 1.48(3) . ? C89 C90 1.69(3) . ? C91 C92 1.49(2) . ? C92 C93 1.455(13) . ? C93 C94 1.449(12) . ? 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 C6 C1 C2 C3 0.7(6) . . . . ? C7 C1 C2 C3 -143.4(4) . . . . ? C6 C1 C2 C9 144.5(4) . . . . ? C7 C1 C2 C9 0.4(5) . . . . ? C1 C2 C3 C12 137.0(4) . . . . ? C9 C2 C3 C12 -2.7(6) . . . . ? C1 C2 C3 C4 0.7(6) . . . . ? C9 C2 C3 C4 -138.9(4) . . . . ? C2 C3 C4 C5 -1.1(7) . . . . ? C12 C3 C4 C5 -142.1(4) . . . . ? C2 C3 C4 C14 141.8(4) . . . . ? C12 C3 C4 C14 0.7(5) . . . . ? C14 C4 C5 C6 -137.9(5) . . . . ? C3 C4 C5 C6 0.1(7) . . . . ? C14 C4 C5 C17 0.1(6) . . . . ? C3 C4 C5 C17 138.1(4) . . . . ? C7 C1 C6 C19 1.4(7) . . . . ? C2 C1 C6 C19 -139.3(4) . . . . ? C7 C1 C6 C5 138.9(5) . . . . ? C2 C1 C6 C5 -1.8(7) . . . . ? C4 C5 C6 C1 1.4(7) . . . . ? C17 C5 C6 C1 -141.4(4) . . . . ? C4 C5 C6 C19 142.2(4) . . . . ? C17 C5 C6 C19 -0.6(5) . . . . ? C6 C1 C7 C21 0.4(7) . . . . ? C2 C1 C7 C21 144.2(4) . . . . ? C6 C1 C7 C8 -144.0(4) . . . . ? C2 C1 C7 C8 -0.1(5) . . . . ? C21 C7 C8 C25 -3.6(6) . . . . ? C1 C7 C8 C25 141.8(4) . . . . ? C21 C7 C8 C9 -145.6(4) . . . . ? C1 C7 C8 C9 -0.2(4) . . . . ? C25 C8 C9 C10 3.8(6) . . . . ? C7 C8 C9 C10 145.5(4) . . . . ? C25 C8 C9 C2 -141.2(4) . . . . ? C7 C8 C9 C2 0.4(4) . . . . ? C3 C2 C9 C10 -1.3(6) . . . . ? C1 C2 C9 C10 -146.0(4) . . . . ? C3 C2 C9 C8 144.2(4) . . . . ? C1 C2 C9 C8 -0.5(5) . . . . ? C8 C9 C10 C11 -134.9(4) . . . . ? C2 C9 C10 C11 5.6(6) . . . . ? C8 C9 C10 C26 11.4(6) . . . . ? C2 C9 C10 C26 151.9(4) . . . . ? C9 C10 C11 C12 -6.2(6) . . . . ? C26 C10 C11 C12 -156.4(4) . . . . ? C9 C10 C11 C28 139.4(4) . . . . ? C26 C10 C11 C28 -10.8(5) . . . . ? C10 C11 C12 C3 2.4(6) . . . . ? C28 C11 C12 C3 -139.8(4) . . . . ? C10 C11 C12 C13 141.4(4) . . . . ? C28 C11 C12 C13 -0.7(6) . . . . ? C2 C3 C12 C11 2.0(6) . . . . ? C4 C3 C12 C11 142.5(4) . . . . ? C2 C3 C12 C13 -140.9(4) . . . . ? C4 C3 C12 C13 -0.4(5) . . . . ? C11 C12 C13 C30 -0.1(7) . . . . ? C3 C12 C13 C30 142.8(4) . . . . ? C11 C12 C13 C14 -142.8(4) . . . . ? C3 C12 C13 C14 0.0(5) . . . . ? C5 C4 C14 C15 0.1(6) . . . . ? C3 C4 C14 C15 -142.3(4) . . . . ? C5 C4 C14 C13 141.6(4) . . . . ? C3 C4 C14 C13 -0.8(5) . . . . ? C30 C13 C14 C15 -1.3(7) . . . . ? C12 C13 C14 C15 141.8(4) . . . . ? C30 C13 C14 C4 -142.6(4) . . . . ? C12 C13 C14 C4 0.5(5) . . . . ? C4 C14 C15 C32 138.4(4) . . . . ? C13 C14 C15 C32 1.4(7) . . . . ? C4 C14 C15 C16 -0.4(6) . . . . ? C13 C14 C15 C16 -137.4(4) . . . . ? C14 C15 C16 C17 0.5(6) . . . . ? C32 C15 C16 C17 -142.3(4) . . . . ? C14 C15 C16 C34 142.8(4) . . . . ? C32 C15 C16 C34 0.0(5) . . . . ? C15 C16 C17 C18 137.5(4) . . . . ? C34 C16 C17 C18 -0.1(6) . . . . ? C15 C16 C17 C5 -0.3(6) . . . . ? C34 C16 C17 C5 -137.8(4) . . . . ? C4 C5 C17 C16 0.0(6) . . . . ? C6 C5 C17 C16 143.4(4) . . . . ? C4 C5 C17 C18 -142.3(4) . . . . ? C6 C5 C17 C18 1.1(5) . . . . ? C16 C17 C18 C36 0.6(6) . . . . ? C5 C17 C18 C36 142.5(4) . . . . ? C16 C17 C18 C19 -143.1(4) . . . . ? C5 C17 C18 C19 -1.2(5) . . . . ? C1 C6 C19 C20 -0.3(7) . . . . ? C5 C6 C19 C20 -141.5(4) . . . . ? C1 C6 C19 C18 141.2(4) . . . . ? C5 C6 C19 C18 -0.1(5) . . . . ? C36 C18 C19 C20 -1.0(7) . . . . ? C17 C18 C19 C20 143.1(4) . . . . ? C36 C18 C19 C6 -143.3(4) . . . . ? C17 C18 C19 C6 0.8(5) . . . . ? C6 C19 C20 C38 137.3(5) . . . . ? C18 C19 C20 C38 0.2(7) . . . . ? C6 C19 C20 C21 -2.5(7) . . . . ? C18 C19 C20 C21 -139.6(4) . . . . ? C1 C7 C21 C20 -3.1(7) . . . . ? C8 C7 C21 C20 136.6(4) . . . . ? C1 C7 C21 C22 -149.9(4) . . . . ? C8 C7 C21 C22 -10.3(6) . . . . ? C19 C20 C21 C7 4.2(7) . . . . ? C38 C20 C21 C7 -140.6(4) . . . . ? C19 C20 C21 C22 155.4(4) . . . . ? C38 C20 C21 C22 10.7(5) . . . . ? C7 C21 C22 C39 133.0(4) . . . . ? C20 C21 C22 C39 -15.8(4) . . . . ? C7 C21 C22 C61 -102.5(5) . . . . ? C20 C21 C22 C61 108.7(4) . . . . ? C7 C21 C22 C23 12.0(6) . . . . ? C20 C21 C22 C23 -136.9(4) . . . . ? C21 C22 C23 C25 -1.0(5) . . . . ? C39 C22 C23 C25 -114.6(4) . . . . ? C61 C22 C23 C25 120.8(4) . . . . ? C21 C22 C23 C42 114.4(4) . . . . ? C39 C22 C23 C42 0.9(5) . . . . ? C61 C22 C23 C42 -123.8(4) . . . . ? C21 C22 C23 C62 -120.5(4) . . . . ? C39 C22 C23 C62 126.0(4) . . . . ? C61 C22 C23 C62 1.4(4) . . . . ? C9 C8 C25 C23 153.2(4) . . . . ? C7 C8 C25 C23 15.5(6) . . . . ? C9 C8 C25 C24 -16.1(6) . . . . ? C7 C8 C25 C24 -153.8(4) . . . . ? C42 C23 C25 C8 -136.8(4) . . . . ? C62 C23 C25 C8 106.1(4) . . . . ? C22 C23 C25 C8 -12.6(6) . . . . ? C42 C23 C25 C24 34.0(4) . . . . ? C62 C23 C25 C24 -83.2(4) . . . . ? C22 C23 C25 C24 158.2(3) . . . . ? C43 C24 C25 C8 137.1(4) . . . . ? C69 C24 C25 C8 -105.3(4) . . . . ? C26 C24 C25 C8 12.2(5) . . . . ? C43 C24 C25 C23 -33.8(4) . . . . ? C69 C24 C25 C23 83.8(4) . . . . ? C26 C24 C25 C23 -158.7(3) . . . . ? C9 C10 C26 C27 -133.7(4) . . . . ? C11 C10 C26 C27 15.3(4) . . . . ? C9 C10 C26 C70 101.4(5) . . . . ? C11 C10 C26 C70 -109.6(4) . . . . ? C9 C10 C26 C24 -13.7(5) . . . . ? C11 C10 C26 C24 135.3(3) . . . . ? C25 C24 C26 C27 114.1(4) . . . . ? C43 C24 C26 C27 -1.9(5) . . . . ? C69 C24 C26 C27 -128.0(3) . . . . ? C25 C24 C26 C10 2.3(5) . . . . ? C43 C24 C26 C10 -113.6(4) . . . . ? C69 C24 C26 C10 120.3(3) . . . . ? C25 C24 C26 C70 -119.0(4) . . . . ? C43 C24 C26 C70 125.0(4) . . . . ? C69 C24 C26 C70 -1.1(4) . . . . ? C10 C26 C27 C45 133.3(4) . . . . ? C70 C26 C27 C45 -105.2(5) . . . . ? C24 C26 C27 C45 12.9(5) . . . . ? C10 C26 C27 C28 -15.0(4) . . . . ? C70 C26 C27 C28 106.5(4) . . . . ? C24 C26 C27 C28 -135.5(3) . . . . ? C12 C11 C28 C29 0.9(6) . . . . ? C10 C11 C28 C29 -145.0(4) . . . . ? C12 C11 C28 C27 146.5(4) . . . . ? C10 C11 C28 C27 0.6(5) . . . . ? C45 C27 C28 C29 4.2(6) . . . . ? C26 C27 C28 C29 154.9(4) . . . . ? C45 C27 C28 C11 -140.8(4) . . . . ? C26 C27 C28 C11 9.9(5) . . . . ? C11 C28 C29 C47 138.0(5) . . . . ? C27 C28 C29 C47 -2.8(7) . . . . ? C11 C28 C29 C30 -0.2(6) . . . . ? C27 C28 C29 C30 -141.1(5) . . . . ? C12 C13 C30 C31 -137.7(4) . . . . ? C14 C13 C30 C31 0.5(7) . . . . ? C12 C13 C30 C29 0.7(7) . . . . ? C14 C13 C30 C29 138.9(5) . . . . ? C28 C29 C30 C13 -0.6(7) . . . . ? C47 C29 C30 C13 -143.2(4) . . . . ? C28 C29 C30 C31 142.5(4) . . . . ? C47 C29 C30 C31 -0.1(5) . . . . ? C13 C30 C31 C32 0.1(7) . . . . ? C29 C30 C31 C32 -142.7(4) . . . . ? C13 C30 C31 C48 142.5(4) . . . . ? C29 C30 C31 C48 -0.4(5) . . . . ? C30 C31 C32 C15 0.0(6) . . . . ? C48 C31 C32 C15 -138.0(5) . . . . ? C30 C31 C32 C33 138.1(4) . . . . ? C48 C31 C32 C33 0.1(6) . . . . ? C14 C15 C32 C31 -0.8(7) . . . . ? C16 C15 C32 C31 142.2(4) . . . . ? C14 C15 C32 C33 -143.3(4) . . . . ? C16 C15 C32 C33 -0.3(5) . . . . ? C31 C32 C33 C50 -0.7(6) . . . . ? C15 C32 C33 C50 142.2(4) . . . . ? C31 C32 C33 C34 -142.4(4) . . . . ? C15 C32 C33 C34 0.5(5) . . . . ? C50 C33 C34 C35 0.1(6) . . . . ? C32 C33 C34 C35 142.0(4) . . . . ? C50 C33 C34 C16 -142.3(4) . . . . ? C32 C33 C34 C16 -0.5(5) . . . . ? C17 C16 C34 C35 -0.2(6) . . . . ? C15 C16 C34 C35 -142.7(4) . . . . ? C17 C16 C34 C33 142.8(4) . . . . ? C15 C16 C34 C33 0.3(5) . . . . ? C33 C34 C35 C52 1.4(6) . . . . ? C16 C34 C35 C52 139.5(4) . . . . ? C33 C34 C35 C36 -138.2(4) . . . . ? C16 C34 C35 C36 -0.1(6) . . . . ? C17 C18 C36 C37 -138.7(5) . . . . ? C19 C18 C36 C37 0.7(7) . . . . ? C17 C18 C36 C35 -0.8(6) . . . . ? C19 C18 C36 C35 138.6(4) . . . . ? C34 C35 C36 C18 0.6(6) . . . . ? C52 C35 C36 C18 -143.0(4) . . . . ? C34 C35 C36 C37 143.3(4) . . . . ? C52 C35 C36 C37 -0.2(5) . . . . ? C18 C36 C37 C38 0.4(7) . . . . ? C35 C36 C37 C38 -141.5(4) . . . . ? C18 C36 C37 C53 142.3(4) . . . . ? C35 C36 C37 C53 0.4(5) . . . . ? C53 C37 C38 C39 2.9(7) . . . . ? C36 C37 C38 C39 140.5(5) . . . . ? C53 C37 C38 C20 -138.9(5) . . . . ? C36 C37 C38 C20 -1.2(7) . . . . ? C19 C20 C38 C37 1.0(7) . . . . ? C21 C20 C38 C37 145.4(4) . . . . ? C19 C20 C38 C39 -144.6(4) . . . . ? C21 C20 C38 C39 -0.1(5) . . . . ? C37 C38 C39 C40 -4.3(6) . . . . ? C20 C38 C39 C40 140.7(4) . . . . ? C37 C38 C39 C22 -155.4(4) . . . . ? C20 C38 C39 C22 -10.4(5) . . . . ? C21 C22 C39 C40 -133.7(4) . . . . ? C61 C22 C39 C40 103.3(5) . . . . ? C23 C22 C39 C40 -12.7(6) . . . . ? C21 C22 C39 C38 15.6(4) . . . . ? C61 C22 C39 C38 -107.3(5) . . . . ? C23 C22 C39 C38 136.6(4) . . . . ? C38 C39 C40 C54 2.8(6) . . . . ? C22 C39 C40 C54 149.4(4) . . . . ? C38 C39 C40 C41 -134.2(4) . . . . ? C22 C39 C40 C41 12.4(7) . . . . ? C39 C40 C41 C42 1.3(7) . . . . ? C54 C40 C41 C42 -141.4(4) . . . . ? C39 C40 C41 C55 143.2(4) . . . . ? C54 C40 C41 C55 0.4(5) . . . . ? C55 C41 C42 C43 1.7(6) . . . . ? C40 C41 C42 C43 140.1(4) . . . . ? C55 C41 C42 C23 -152.3(4) . . . . ? C40 C41 C42 C23 -13.9(6) . . . . ? C25 C23 C42 C41 135.8(4) . . . . ? C62 C23 C42 C41 -110.1(4) . . . . ? C22 C23 C42 C41 12.2(6) . . . . ? C25 C23 C42 C43 -20.7(4) . . . . ? C62 C23 C42 C43 93.5(4) . . . . ? C22 C23 C42 C43 -144.3(4) . . . . ? C41 C42 C43 C44 -1.5(6) . . . . ? C23 C42 C43 C44 155.8(4) . . . . ? C41 C42 C43 C24 -156.8(4) . . . . ? C23 C42 C43 C24 0.5(4) . . . . ? C25 C24 C43 C44 -135.0(4) . . . . ? C69 C24 C43 C44 111.8(4) . . . . ? C26 C24 C43 C44 -10.9(5) . . . . ? C25 C24 C43 C42 19.5(4) . . . . ? C69 C24 C43 C42 -93.6(4) . . . . ? C26 C24 C43 C42 143.6(3) . . . . ? C42 C43 C44 C56 0.5(6) . . . . ? C24 C43 C44 C56 152.0(4) . . . . ? C42 C43 C44 C45 -138.1(4) . . . . ? C24 C43 C44 C45 13.5(6) . . . . ? C28 C27 C45 C46 -2.3(6) . . . . ? C26 C27 C45 C46 -148.8(4) . . . . ? C28 C27 C45 C44 134.8(4) . . . . ? C26 C27 C45 C44 -11.6(6) . . . . ? C43 C44 C45 C27 -2.0(6) . . . . ? C56 C44 C45 C27 -143.7(4) . . . . ? C43 C44 C45 C46 140.9(4) . . . . ? C56 C44 C45 C46 -0.7(4) . . . . ? C27 C45 C46 C47 -0.9(7) . . . . ? C44 C45 C46 C47 -143.6(4) . . . . ? C27 C45 C46 C57 143.3(4) . . . . ? C44 C45 C46 C57 0.6(5) . . . . ? C57 C46 C47 C29 -138.1(5) . . . . ? C45 C46 C47 C29 2.3(7) . . . . ? C57 C46 C47 C48 -1.0(7) . . . . ? C45 C46 C47 C48 139.3(5) . . . . ? C28 C29 C47 C46 -0.4(7) . . . . ? C30 C29 C47 C46 142.0(4) . . . . ? C28 C29 C47 C48 -142.0(4) . . . . ? C30 C29 C47 C48 0.5(5) . . . . ? C32 C31 C48 C49 0.1(7) . . . . ? C30 C31 C48 C49 -141.9(4) . . . . ? C32 C31 C48 C47 142.7(4) . . . . ? C30 C31 C48 C47 0.6(5) . . . . ? C46 C47 C48 C49 1.0(7) . . . . ? C29 C47 C48 C49 142.0(5) . . . . ? C46 C47 C48 C31 -141.7(4) . . . . ? C29 C47 C48 C31 -0.7(5) . . . . ? C31 C48 C49 C50 0.3(7) . . . . ? C47 C48 C49 C50 -137.5(5) . . . . ? C31 C48 C49 C58 136.9(5) . . . . ? C47 C48 C49 C58 -0.9(7) . . . . ? C34 C33 C50 C51 -0.9(6) . . . . ? C32 C33 C50 C51 -138.6(4) . . . . ? C34 C33 C50 C49 138.8(4) . . . . ? C32 C33 C50 C49 1.1(6) . . . . ? C48 C49 C50 C33 -0.9(7) . . . . ? C58 C49 C50 C33 -142.7(4) . . . . ? C48 C49 C50 C51 142.4(4) . . . . ? C58 C49 C50 C51 0.6(5) . . . . ? C33 C50 C51 C52 0.1(6) . . . . ? C49 C50 C51 C52 -143.5(4) . . . . ? C33 C50 C51 C59 143.4(4) . . . . ? C49 C50 C51 C59 -0.2(5) . . . . ? C50 C51 C52 C35 1.4(6) . . . . ? C59 C51 C52 C35 -137.5(4) . . . . ? C50 C51 C52 C53 137.6(5) . . . . ? C59 C51 C52 C53 -1.2(7) . . . . ? C34 C35 C52 C51 -2.1(6) . . . . ? C36 C35 C52 C51 141.7(4) . . . . ? C34 C35 C52 C53 -143.9(4) . . . . ? C36 C35 C52 C53 0.0(5) . . . . ? C38 C37 C53 C54 0.1(7) . . . . ? C36 C37 C53 C54 -141.7(4) . . . . ? C38 C37 C53 C52 141.4(4) . . . . ? C36 C37 C53 C52 -0.4(5) . . . . ? C51 C52 C53 C54 0.7(6) . . . . ? C35 C52 C53 C54 142.0(4) . . . . ? C51 C52 C53 C37 -141.0(4) . . . . ? C35 C52 C53 C37 0.3(5) . . . . ? C37 C53 C54 C60 137.5(5) . . . . ? C52 C53 C54 C60 0.2(6) . . . . ? C37 C53 C54 C40 -1.6(7) . . . . ? C52 C53 C54 C40 -138.9(5) . . . . ? C39 C40 C54 C53 0.1(7) . . . . ? C41 C40 C54 C53 142.9(4) . . . . ? C39 C40 C54 C60 -143.1(4) . . . . ? C41 C40 C54 C60 -0.3(5) . . . . ? C42 C41 C55 C56 -0.9(7) . . . . ? C40 C41 C55 C56 -142.9(4) . . . . ? C42 C41 C55 C60 141.6(4) . . . . ? C40 C41 C55 C60 -0.4(5) . . . . ? C41 C55 C56 C44 0.0(6) . . . . ? C60 C55 C56 C44 -138.0(4) . . . . ? C41 C55 C56 C57 136.9(5) . . . . ? C60 C55 C56 C57 -1.1(6) . . . . ? C43 C44 C56 C55 0.2(6) . . . . ? C45 C44 C56 C55 142.6(4) . . . . ? C43 C44 C56 C57 -141.8(4) . . . . ? C45 C44 C56 C57 0.5(5) . . . . ? C55 C56 C57 C58 1.7(6) . . . . ? C44 C56 C57 C58 143.6(4) . . . . ? C55 C56 C57 C46 -141.9(4) . . . . ? C44 C56 C57 C46 -0.1(5) . . . . ? C47 C46 C57 C58 1.0(7) . . . . ? C45 C46 C57 C58 -143.5(4) . . . . ? C47 C46 C57 C56 144.2(4) . . . . ? C45 C46 C57 C56 -0.3(5) . . . . ? C56 C57 C58 C59 -1.1(7) . . . . ? C46 C57 C58 C59 138.2(5) . . . . ? C56 C57 C58 C49 -140.3(5) . . . . ? C46 C57 C58 C49 -0.9(7) . . . . ? C48 C49 C58 C57 0.9(7) . . . . ? C50 C49 C58 C57 142.5(4) . . . . ? C48 C49 C58 C59 -142.4(5) . . . . ? C50 C49 C58 C59 -0.7(5) . . . . ? C57 C58 C59 C60 -0.2(7) . . . . ? C49 C58 C59 C60 142.5(5) . . . . ? C57 C58 C59 C51 -142.2(4) . . . . ? C49 C58 C59 C51 0.6(5) . . . . ? C52 C51 C59 C60 0.9(7) . . . . ? C50 C51 C59 C60 -142.8(4) . . . . ? C52 C51 C59 C58 143.5(4) . . . . ? C50 C51 C59 C58 -0.2(5) . . . . ? C58 C59 C60 C54 -137.5(5) . . . . ? C51 C59 C60 C54 0.0(7) . . . . ? C58 C59 C60 C55 0.9(7) . . . . ? C51 C59 C60 C55 138.4(5) . . . . ? C53 C54 C60 C59 -0.5(7) . . . . ? C40 C54 C60 C59 142.4(4) . . . . ? C53 C54 C60 C55 -142.8(4) . . . . ? C40 C54 C60 C55 0.1(5) . . . . ? C56 C55 C60 C59 -0.3(7) . . . . ? C41 C55 C60 C59 -143.0(4) . . . . ? C56 C55 C60 C54 142.8(4) . . . . ? C41 C55 C60 C54 0.2(5) . . . . ? C21 C22 C61 N1 144.8(4) . . . . ? C39 C22 C61 N1 -99.5(5) . . . . ? C23 C22 C61 N1 23.3(5) . . . . ? C22 C61 N1 C62 -41.3(5) . . . . ? C22 C61 N1 C71 -160.8(4) . . . . ? C71 N1 C62 C63 -79.9(5) . . . . ? C61 N1 C62 C63 161.0(4) . . . . ? C71 N1 C62 C23 159.5(4) . . . . ? C61 N1 C62 C23 40.4(4) . . . . ? C25 C23 C62 N1 -148.9(3) . . . . ? C42 C23 C62 N1 102.1(4) . . . . ? C22 C23 C62 N1 -25.2(4) . . . . ? C25 C23 C62 C63 86.6(4) . . . . ? C42 C23 C62 C63 -22.5(5) . . . . ? C22 C23 C62 C63 -149.8(3) . . . . ? N1 C62 C63 C64 -9.0(5) . . . . ? C23 C62 C63 C64 107.6(4) . . . . ? N1 C62 C63 C68 179.5(3) . . . . ? C23 C62 C63 C68 -63.9(5) . . . . ? C68 C63 C64 C65 -1.4(6) . . . . ? C62 C63 C64 C65 -173.1(4) . . . . ? C63 C64 C65 C66 0.2(7) . . . . ? C64 C65 C66 C67 1.2(6) . . . . ? C65 C66 C67 C68 -1.4(6) . . . . ? C66 C67 C68 C63 0.3(6) . . . . ? C66 C67 C68 C69 172.1(4) . . . . ? C64 C63 C68 C67 1.1(6) . . . . ? C62 C63 C68 C67 172.7(4) . . . . ? C64 C63 C68 C69 -170.5(4) . . . . ? C62 C63 C68 C69 1.0(6) . . . . ? C67 C68 C69 N2 9.3(5) . . . . ? C63 C68 C69 N2 -179.0(3) . . . . ? C67 C68 C69 C24 -108.5(4) . . . . ? C63 C68 C69 C24 63.2(5) . . . . ? C25 C24 C69 N2 147.0(3) . . . . ? C43 C24 C69 N2 -104.3(4) . . . . ? C26 C24 C69 N2 23.8(4) . . . . ? C25 C24 C69 C68 -87.8(4) . . . . ? C43 C24 C69 C68 21.0(5) . . . . ? C26 C24 C69 C68 149.1(3) . . . . ? C68 C69 N2 C70 -159.2(3) . . . . ? C24 C69 N2 C70 -38.2(4) . . . . ? C68 C69 N2 C77 81.0(4) . . . . ? C24 C69 N2 C77 -158.0(3) . . . . ? C69 N2 C70 C26 39.0(4) . . . . ? C77 N2 C70 C26 157.9(3) . . . . ? C27 C26 C70 N2 101.7(4) . . . . ? C10 C26 C70 N2 -144.2(4) . . . . ? C24 C26 C70 N2 -22.2(4) . . . . ? C62 N1 C71 C72 176.1(4) . . . . ? C61 N1 C71 C72 -68.0(5) . . . . ? N1 C71 C72 C79 179(3) . . . . ? N1 C71 C72 C73 -60.5(6) . . . . ? N1 C71 C72 C81 170.9(13) . . . . ? C79 C72 C73 C74 54(3) . . . . ? C71 C72 C73 C74 -70.5(6) . . . . ? C81 C72 C73 C74 54.9(17) . . . . ? C72 C73 C74 C75 169.0(5) . . . . ? C73 C74 C75 C76 -178.4(6) . . . . ? C69 N2 C77 C78 -179.2(4) . . . . ? C70 N2 C77 C78 64.9(5) . . . . ? N2 C77 C78 C85 65.9(13) . . . . ? N2 C77 C78 C87 -172.5(14) . . . . ? N2 C77 C78 C83 43.6(10) . . . . ? N2 C77 C78 C91 173.4(7) . . . . ? C71 C72 C79 C80 -172(3) . . . . ? C73 C72 C79 C80 65(5) . . . . ? C71 C72 C81 C82 -58(3) . . . . ? C73 C72 C81 C82 175.8(17) . . . . ? C77 C78 C83 C84 -168.8(8) . . . . ? C91 C78 C83 C84 64.6(13) . . . . ? C87 C78 C85 C86 64(2) . . . . ? C77 C78 C85 C86 -172.7(13) . . . . ? C85 C78 C87 C88 -148(3) . . . . ? C77 C78 C87 C88 93(3) . . . . ? C78 C87 C88 C89 -168.9(19) . . . . ? C87 C88 C89 C90 -173(3) . . . . ? C83 C78 C91 C92 -165.4(11) . . . . ? C77 C78 C91 C92 63.6(11) . . . . ? C78 C91 C92 C93 61.4(13) . . . . ? C91 C92 C93 C94 66.7(12) . . . . ?