#------------------------------------------------------------------------------ #$Date: 2026-05-29 00:30:35 +0100 (Fri, 29 May 2026) $ #$Revision: 306114 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577300.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_1577300 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, 2(C20 H12)' _chemical_formula_sum 'C140 H130 N2 O4' _chemical_formula_weight 1904.46 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2026-03-23 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.390(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.447(13) _cell_length_b 22.601(5) _cell_length_c 15.846(5) _cell_measurement_reflns_used 16928 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.996 _cell_measurement_theta_min 1.419 _cell_volume 5250(5) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'costum designed PXII GUI' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.794 _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_R_equivalents 0.0532 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.794 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 99296 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.794 _diffrn_reflns_theta_full 21.835 _diffrn_reflns_theta_max 27.996 _diffrn_reflns_theta_min 1.419 _diffrn_source 'P11@PETRA III, DESY, Hamburg, Germany' _exptl_absorpt_coefficient_mu 0.055 _exptl_absorpt_correction_type none _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.205 _exptl_crystal_description plate _exptl_crystal_F_000 2032 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.541 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 797 _refine_ls_number_reflns 15165 _refine_ls_number_restraints 321 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.1882 _refine_ls_R_factor_gt 0.1298 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2878P)^2^+0.1900P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3743 _refine_ls_wR_factor_ref 0.4422 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6816 _reflns_number_total 15165 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02467j2.cif _cod_data_source_block SiSoCDI-OeOe27-P_a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1577300 _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-P_a.res in P2(1)/c SiSoCDI-OeOe27-P_a.res created by SHELXL-2019/3 at 10:34:02 on 20-Sep-2023 REM Old TITL SiSoCDI-OeOe27-P in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.294, Rweak 0.024, Alpha 0.055 REM 1.319 for 293 systematic absences, Orientation as input REM Formula found by SHELXT: C64 N7 O2 CELL 0.61989 15.4470 22.6010 15.8460 90.000 108.390 90.000 ZERR 2.000 0.0130 0.0054 0.0052 0.000 0.009 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O DISP $C 0.00221 0.00124 8.74687!source kissel DISP $H -0.00002 0.00000 0.66397!source kissel DISP $N 0.00456 0.00252 14.27568!source kissel DISP $O 0.00811 0.00460 22.85500!source kissel UNIT 280 260 4 8 L.S. 10 LIST 4 REM LIST 4 ACTA BOND $H CONF TEMP -173.15 SIZE 0.1 0.1 0.02 REM brown plate FMAP 2 PLAN 50 REM constraints and restraints REM disorder RIGU_1 C9 C41A > C50A DELU_1 C9 C41A > C50A ISOR_1 C41A > C50A SIMU_1 0.01 0.02 1.0 C41 > C50 C41A > C50A DFIX_1 1.530 C41A C42A C42A C43A C43A C44A DFIX_1 1.530 C44A C45A C45A C46A C46A C47A C47A C48A C48A C49A C49A C50A DANG_1 2.499 C41A C43A C42A C44A C43A C45A DANG_1 2.499 C44A C46A C45A C47A C46A C48A C47A C49A C48A C50A REM disorder SADI_1 C24 C27 C24 C27A CHIV_1 C24 RIGU_1 C24 C27A > C30A DELU_1 C24 C27A > C30A ISOR_1 C27A > C30A SIMU_1 0.01 0.02 1.0 C27 C27A REM end constraints and restraints WGHT 0.287800 0.190000 FVAR 0.18437 0.64681 0.71275 RESI 1 CDI O1 4 0.629557 0.252112 0.451061 11.00000 0.12814 0.05216 = 0.11579 0.00540 0.05938 0.01090 O2 4 0.431231 0.250289 0.608827 11.00000 0.10720 0.05176 = 0.09711 0.00195 0.04076 -0.00084 N1 3 0.530172 0.252596 0.529579 11.00000 0.09627 0.04758 = 0.08172 0.00049 0.02666 0.00214 C1 1 0.622354 0.376097 0.431103 11.00000 0.09134 0.05432 = 0.08736 -0.00095 0.03306 0.00733 AFIX 43 H1 2 0.660928 0.354878 0.405482 11.00000 -1.20000 AFIX 0 C2 1 0.573740 0.345925 0.476175 11.00000 0.08808 0.04984 = 0.07983 -0.00002 0.02307 0.00388 C3 1 0.515234 0.375841 0.515135 11.00000 0.08258 0.05052 = 0.07309 -0.00122 0.01803 0.00035 C4 1 0.507755 0.437774 0.507421 11.00000 0.07941 0.05192 = 0.07105 -0.00116 0.01405 0.00066 C5 1 0.464078 0.345007 0.561068 11.00000 0.08445 0.05211 = 0.07398 0.00167 0.01823 -0.00027 C6 1 0.408366 0.374528 0.598844 11.00000 0.08916 0.05105 = 0.08281 0.00143 0.02798 -0.00105 AFIX 43 H6 2 0.375152 0.352866 0.629809 11.00000 -1.20000 AFIX 0 C7 1 0.399342 0.436956 0.592565 11.00000 0.08754 0.05228 = 0.07994 -0.00051 0.02340 -0.00011 C8 1 0.449844 0.468244 0.546959 11.00000 0.08204 0.05219 = 0.07246 -0.00058 0.01869 0.00125 C9 1 0.341889 0.468567 0.631478 11.00000 0.09362 0.05820 = 0.09682 0.00272 0.03936 0.00017 part 1 AFIX 43 H9 2 0.308652 0.447428 0.662968 21.00000 -1.20000 AFIX 0 part 0 C10 1 0.333488 0.528857 0.624491 11.00000 0.10444 0.05734 = 0.09717 0.00164 0.04442 0.00613 part 2 AFIX 43 H10 2 0.294289 0.549136 0.650420 -21.00000 -1.20000 AFIX 0 part 0 C11 1 0.384056 0.561211 0.577923 11.00000 0.09048 0.05291 = 0.08252 0.00154 0.02614 0.00333 C12 1 0.441538 0.531081 0.538865 11.00000 0.08032 0.05084 = 0.07290 -0.00001 0.01854 0.00084 C13 1 0.581111 0.280815 0.483356 11.00000 0.09959 0.05109 = 0.08360 0.00030 0.03130 0.00349 C14 1 0.471649 0.279455 0.569575 11.00000 0.08913 0.05162 = 0.07778 0.00061 0.02148 -0.00057 C15 1 0.538076 0.188773 0.534097 11.00000 0.10775 0.04770 = 0.08660 0.00123 0.03342 0.00456 C16 1 0.614966 0.163935 0.596001 11.00000 0.11113 0.05460 = 0.08986 0.00590 0.03413 0.00594 C17 1 0.625560 0.102722 0.592635 11.00000 0.13292 0.05276 = 0.10862 0.00558 0.02852 0.01203 AFIX 43 H17 2 0.677752 0.084211 0.632482 11.00000 -1.20000 AFIX 0 C18 1 0.560997 0.068999 0.532054 11.00000 0.15011 0.04991 = 0.12582 0.00368 0.02714 0.01075 AFIX 43 H18 2 0.569061 0.027373 0.530831 11.00000 -1.20000 AFIX 0 C19 1 0.485808 0.094302 0.473888 11.00000 0.13950 0.04949 = 0.10903 -0.00315 0.03555 -0.00241 AFIX 43 H19 2 0.441586 0.069993 0.433479 11.00000 -1.20000 AFIX 0 C20 1 0.472602 0.155507 0.472648 11.00000 0.11292 0.05151 = 0.08856 0.00242 0.03556 0.00091 C21 1 0.681946 0.199802 0.664328 11.00000 0.10701 0.05460 = 0.08991 0.00959 0.02909 0.00578 C22 1 0.658477 0.226454 0.732504 11.00000 0.09296 0.07742 = 0.08897 0.00623 0.03059 -0.00086 AFIX 43 H22 2 0.597124 0.224403 0.732733 11.00000 -1.20000 AFIX 0 C23 1 0.722490 0.256057 0.800416 11.00000 0.10054 0.08894 = 0.08558 0.00672 0.03047 0.00116 AFIX 43 H23 2 0.704448 0.272895 0.847203 11.00000 -1.20000 AFIX 0 C24 1 0.812358 0.261787 0.801956 11.00000 0.09896 0.08732 = 0.09195 0.01858 0.02769 0.00281 C25 1 0.835144 0.236471 0.732789 11.00000 0.09153 0.08952 = 0.11848 0.01738 0.03152 0.00155 AFIX 43 H25 2 0.896189 0.239895 0.732026 11.00000 -1.20000 AFIX 0 C26 1 0.771917 0.205893 0.663563 11.00000 0.11205 0.07454 = 0.10824 0.00968 0.04579 0.01232 AFIX 43 H26 2 0.789868 0.189420 0.616487 11.00000 -1.20000 AFIX 0 part 1 C27 1 0.878526 0.294119 0.883783 31.00000 0.08291 0.09688 = 0.09115 0.00992 0.02451 0.00769 C28 1 0.843411 0.354636 0.903727 31.00000 0.13056 0.08524 = 0.10905 -0.02178 -0.00661 0.00343 AFIX 137 H28A 2 0.889836 0.373354 0.953612 31.00000 -1.50000 H28B 2 0.787335 0.349057 0.919204 31.00000 -1.50000 H28C 2 0.830724 0.379997 0.851054 31.00000 -1.50000 AFIX 0 C29 1 0.971085 0.306034 0.871593 31.00000 0.11769 0.12974 = 0.09702 -0.01328 0.02747 -0.02260 AFIX 137 H29A 2 1.010409 0.326887 0.923899 31.00000 -1.50000 H29B 2 0.962746 0.330468 0.818524 31.00000 -1.50000 H29C 2 0.999546 0.268398 0.864527 31.00000 -1.50000 AFIX 0 C30 1 0.890602 0.254474 0.965200 31.00000 0.12857 0.10741 = 0.08844 0.00488 0.00136 -0.00333 AFIX 137 H30A 2 0.832284 0.251019 0.977103 31.00000 -1.50000 H30B 2 0.936244 0.271929 1.016952 31.00000 -1.50000 H30C 2 0.910999 0.215129 0.953590 31.00000 -1.50000 AFIX 0 part 0 C31 1 0.392489 0.182025 0.403410 11.00000 0.10775 0.05230 = 0.09421 -0.00774 0.03642 -0.00725 C32 1 0.307646 0.183621 0.414298 11.00000 0.11563 0.08882 = 0.09177 0.00448 0.04051 -0.01189 AFIX 43 H32 2 0.300655 0.171809 0.469320 11.00000 -1.20000 AFIX 0 C33 1 0.232328 0.202326 0.345611 11.00000 0.10334 0.10611 = 0.11120 0.00962 0.04030 -0.00975 AFIX 43 H33 2 0.174080 0.202096 0.353982 11.00000 -1.20000 AFIX 0 C34 1 0.239644 0.221422 0.264790 11.00000 0.10337 0.07578 = 0.09640 -0.00243 0.03393 -0.01253 C35 1 0.326084 0.221453 0.256916 11.00000 0.11134 0.06579 = 0.08915 -0.00050 0.03803 -0.00268 AFIX 43 H35 2 0.334162 0.234934 0.203109 11.00000 -1.20000 AFIX 0 C36 1 0.401417 0.202369 0.325304 11.00000 0.10025 0.06242 = 0.09811 -0.00006 0.03770 -0.00228 AFIX 43 H36 2 0.460054 0.203429 0.317846 11.00000 -1.20000 AFIX 0 C37 1 0.155315 0.238535 0.188351 11.00000 0.09879 0.10261 = 0.09984 -0.00027 0.02117 -0.01470 C38 1 0.180342 0.261362 0.107989 11.00000 0.10769 0.14951 = 0.09994 0.02035 0.00942 -0.00309 AFIX 137 H38A 2 0.211977 0.230147 0.086313 11.00000 -1.50000 H38B 2 0.220386 0.295886 0.125611 11.00000 -1.50000 H38C 2 0.124670 0.272655 0.060646 11.00000 -1.50000 AFIX 0 C39 1 0.102572 0.286986 0.218020 11.00000 0.09947 0.12029 = 0.10955 0.01127 0.00976 0.00099 AFIX 137 H39A 2 0.047717 0.297042 0.168834 11.00000 -1.50000 H39B 2 0.141179 0.322164 0.235539 11.00000 -1.50000 H39C 2 0.084924 0.272887 0.268753 11.00000 -1.50000 AFIX 0 C40 1 0.093958 0.182868 0.160623 11.00000 0.11332 0.12900 = 0.11411 -0.00317 0.00405 -0.02355 AFIX 137 H40A 2 0.038799 0.193086 0.111895 11.00000 -1.50000 H40B 2 0.076851 0.168564 0.211560 11.00000 -1.50000 H40C 2 0.127504 0.151824 0.140917 11.00000 -1.50000 AFIX 0 part 1 C41 1 0.261846 0.559852 0.656489 21.00000 0.10059 0.05665 = 0.09227 0.00317 0.02811 0.00447 AFIX 23 H41A 2 0.293364 0.589321 0.702051 21.00000 -1.20000 H41B 2 0.220532 0.581910 0.605666 21.00000 -1.20000 AFIX 0 C42 1 0.203556 0.520879 0.695604 21.00000 0.08882 0.06381 = 0.09280 -0.00471 0.02689 -0.00482 AFIX 23 H42A 2 0.171536 0.491058 0.650873 21.00000 -1.20000 H42B 2 0.243684 0.499521 0.747912 21.00000 -1.20000 AFIX 0 C43 1 0.133812 0.556317 0.723530 21.00000 0.09525 0.06929 = 0.09096 -0.00066 0.02619 0.00098 AFIX 23 H43A 2 0.093745 0.577660 0.671171 21.00000 -1.20000 H43B 2 0.165910 0.586183 0.768146 21.00000 -1.20000 AFIX 0 C44 1 0.073665 0.516652 0.763896 21.00000 0.09731 0.07714 = 0.07781 0.00270 0.02990 -0.00231 AFIX 23 H44A 2 0.035330 0.490216 0.717120 21.00000 -1.20000 H44B 2 0.113696 0.491603 0.811642 21.00000 -1.20000 AFIX 0 C45 1 0.012572 0.554117 0.801781 21.00000 0.09444 0.07078 = 0.09492 0.00075 0.02938 0.00102 AFIX 23 H45A 2 0.051042 0.581761 0.846511 21.00000 -1.20000 H45B 2 -0.028808 0.578017 0.753333 21.00000 -1.20000 AFIX 0 C46 1 -0.044285 0.517030 0.845027 21.00000 0.08797 0.07151 = 0.07946 0.00547 0.01794 -0.00181 AFIX 23 H46A 2 -0.086156 0.491584 0.799197 21.00000 -1.20000 H46B 2 -0.003180 0.490849 0.890274 21.00000 -1.20000 AFIX 0 C47 1 -0.100031 0.554412 0.889109 21.00000 0.08720 0.07479 = 0.09498 -0.00347 0.02269 -0.00600 AFIX 23 H47A 2 -0.057669 0.579782 0.934670 21.00000 -1.20000 H47B 2 -0.140263 0.580839 0.843607 21.00000 -1.20000 AFIX 0 C48 1 -0.157334 0.520538 0.932055 21.00000 0.08787 0.08041 = 0.08160 0.00311 0.01392 -0.01143 AFIX 23 H48A 2 -0.117569 0.492711 0.975510 21.00000 -1.20000 H48B 2 -0.201776 0.496659 0.885935 21.00000 -1.20000 AFIX 0 C49 1 -0.209302 0.557844 0.979582 21.00000 0.10691 0.08732 = 0.10581 -0.00323 0.03931 -0.01231 AFIX 23 H49A 2 -0.165247 0.581173 1.026825 21.00000 -1.20000 H49B 2 -0.248971 0.586009 0.936675 21.00000 -1.20000 AFIX 0 C50 1 -0.266157 0.521895 1.019853 21.00000 0.10196 0.15452 = 0.10731 -0.00712 0.03067 -0.02250 AFIX 137 H50A 2 -0.228340 0.491364 1.058031 21.00000 -1.50000 H50B 2 -0.315442 0.503061 0.972684 21.00000 -1.50000 H50C 2 -0.292320 0.547466 1.055497 21.00000 -1.50000 AFIX 0 part 0 part 2 SAME_1 C27 > C30 C27A 1 0.900826 0.278969 0.870662 -31.00000 0.08523 0.11669 = 0.10255 0.01861 0.02295 0.00925 C28A 1 0.961945 0.225314 0.905613 -31.00000 0.12255 0.10895 = 0.11409 0.00102 -0.01494 0.00384 AFIX 137 H28D 2 0.978979 0.207260 0.856876 -31.00000 -1.50000 H28E 2 0.928905 0.196348 0.929861 -31.00000 -1.50000 H28F 2 1.017118 0.237951 0.952502 -31.00000 -1.50000 AFIX 0 C29A 1 0.942909 0.326805 0.830654 -31.00000 0.13668 0.12870 = 0.07334 0.00702 0.00580 -0.03347 AFIX 137 H29D 2 0.972771 0.309052 0.790638 -31.00000 -1.50000 H29E 2 0.988138 0.348395 0.878121 -31.00000 -1.50000 H29F 2 0.895290 0.354197 0.797085 -31.00000 -1.50000 AFIX 0 C30A 1 0.859595 0.300765 0.940500 -31.00000 0.12536 0.12709 = 0.11192 -0.01588 0.03673 -0.03087 AFIX 137 H30D 2 0.838790 0.341690 0.927218 -31.00000 -1.50000 H30E 2 0.905747 0.299015 0.999370 -31.00000 -1.50000 H30F 2 0.807705 0.275623 0.939869 -31.00000 -1.50000 AFIX 0 part 0 PART 2 SAME_1 C41 > C50 C41A 1 0.298334 0.436353 0.694861 -21.00000 0.10152 0.06223 = 0.09523 -0.00686 0.04095 -0.00475 AFIX 23 H41C 2 0.259104 0.404303 0.660509 -21.00000 -1.20000 H41D 2 0.348266 0.417230 0.742246 -21.00000 -1.20000 AFIX 0 C42A 1 0.242033 0.471775 0.739482 -21.00000 0.09359 0.07547 = 0.10357 -0.01075 0.04570 -0.01220 AFIX 23 H42C 2 0.229034 0.446515 0.785089 -21.00000 -1.20000 H42D 2 0.279151 0.505632 0.770707 -21.00000 -1.20000 AFIX 0 C43A 1 0.154475 0.494880 0.679791 -21.00000 0.10774 0.07304 = 0.09903 -0.00893 0.03161 -0.00502 AFIX 23 H43C 2 0.116275 0.461167 0.649536 -21.00000 -1.20000 H43D 2 0.166867 0.519792 0.633508 -21.00000 -1.20000 AFIX 0 C44A 1 0.099959 0.532067 0.728710 -21.00000 0.09955 0.07579 = 0.09269 0.00041 0.01695 0.01233 AFIX 23 H44C 2 0.142971 0.559624 0.769785 -21.00000 -1.20000 H44D 2 0.054858 0.556377 0.683849 -21.00000 -1.20000 AFIX 0 C45A 1 0.049891 0.498169 0.781277 -21.00000 0.10256 0.08532 = 0.07924 0.00171 0.00915 0.00655 AFIX 23 H45C 2 0.095099 0.477137 0.830600 -21.00000 -1.20000 H45D 2 0.010671 0.467985 0.742130 -21.00000 -1.20000 AFIX 0 C46A 1 -0.008748 0.536726 0.819534 -21.00000 0.09395 0.07631 = 0.08162 -0.00164 0.00586 0.00861 AFIX 23 H46C 2 -0.050187 0.560289 0.770672 -21.00000 -1.20000 H46D 2 0.031412 0.564796 0.862223 -21.00000 -1.20000 AFIX 0 C47A 1 -0.065806 0.503488 0.866520 -21.00000 0.10050 0.07961 = 0.07535 -0.00395 -0.00422 -0.00078 AFIX 23 H47C 2 -0.105883 0.475429 0.823743 -21.00000 -1.20000 H47D 2 -0.024271 0.479861 0.915230 -21.00000 -1.20000 AFIX 0 C48A 1 -0.123986 0.541106 0.904718 -21.00000 0.08737 0.08073 = 0.08777 -0.00006 0.00444 -0.00652 AFIX 23 H48C 2 -0.165877 0.564344 0.855736 -21.00000 -1.20000 H48D 2 -0.083832 0.569564 0.946668 -21.00000 -1.20000 AFIX 0 C49A 1 -0.181136 0.508604 0.953464 -21.00000 0.09871 0.09325 = 0.08483 0.00502 -0.00964 -0.01787 AFIX 23 H49C 2 -0.224489 0.482069 0.910759 -21.00000 -1.20000 H49D 2 -0.140052 0.483515 1.000428 -21.00000 -1.20000 AFIX 0 C50A 1 -0.233287 0.547747 0.994770 -21.00000 0.10256 0.13161 = 0.10163 0.01394 0.02283 -0.02271 AFIX 137 H50D 2 -0.281893 0.567542 0.948103 -21.00000 -1.50000 H50E 2 -0.192280 0.577497 1.031576 -21.00000 -1.50000 H50F 2 -0.260203 0.524106 1.031968 -21.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI 2 P C1 1 0.782307 0.610822 0.597101 11.00000 0.12089 0.10637 = 0.09140 0.01452 -0.00058 -0.02388 AFIX 43 H1 2 0.760601 0.649526 0.602415 11.00000 -1.20000 AFIX 0 C2 1 0.846272 0.603952 0.554180 11.00000 0.14295 0.13120 = 0.09601 0.00786 0.01088 -0.04499 AFIX 43 H2 2 0.868564 0.637704 0.531854 11.00000 -1.20000 AFIX 0 C3 1 0.878145 0.548984 0.543299 11.00000 0.11694 0.17321 = 0.09545 -0.01103 0.01384 -0.04228 AFIX 43 H3 2 0.922099 0.544438 0.513238 11.00000 -1.20000 AFIX 0 C4 1 0.845087 0.498892 0.577216 11.00000 0.12060 0.13018 = 0.09168 -0.00629 0.00288 -0.01541 C5 1 0.780043 0.505470 0.621851 11.00000 0.09713 0.11031 = 0.08024 -0.00551 0.00400 -0.01278 C6 1 0.876852 0.439523 0.566893 11.00000 0.11035 0.17736 = 0.10231 -0.02220 0.02181 -0.01581 AFIX 43 H6 2 0.920706 0.433914 0.536968 11.00000 -1.20000 AFIX 0 C7 1 0.844185 0.392285 0.599737 11.00000 0.12438 0.12474 = 0.11501 -0.01258 0.01384 0.00097 AFIX 43 H7 2 0.865751 0.353863 0.592472 11.00000 -1.20000 AFIX 0 C8 1 0.780547 0.398454 0.643379 11.00000 0.11357 0.09973 = 0.10566 -0.00771 0.00894 -0.00155 AFIX 43 H8 2 0.759095 0.364134 0.665143 11.00000 -1.20000 AFIX 0 C9 1 0.746613 0.453758 0.656573 11.00000 0.10670 0.07444 = 0.08520 -0.00220 -0.00177 -0.00398 C10 1 0.682298 0.460736 0.703897 11.00000 0.10233 0.07717 = 0.08257 0.00276 0.00025 -0.01104 C11 1 0.651981 0.518400 0.717438 11.00000 0.09967 0.07516 = 0.08844 0.00232 -0.00905 -0.00879 C12 1 0.647303 0.413764 0.741073 11.00000 0.11660 0.07688 = 0.09208 -0.00038 -0.00265 -0.01043 AFIX 43 H12 2 0.665550 0.374548 0.733234 11.00000 -1.20000 AFIX 0 C13 1 0.587166 0.422452 0.788755 11.00000 0.11595 0.09381 = 0.10098 0.00438 0.01788 -0.02507 AFIX 43 H13 2 0.565456 0.389318 0.813023 11.00000 -1.20000 AFIX 0 C14 1 0.558987 0.477147 0.801251 11.00000 0.11685 0.09364 = 0.10849 -0.00202 0.01465 -0.01114 AFIX 43 H14 2 0.517829 0.481898 0.834406 11.00000 -1.20000 AFIX 0 C15 1 0.588964 0.527119 0.766504 11.00000 0.10005 0.09303 = 0.09127 0.00341 0.00472 -0.01398 C16 1 0.562324 0.585886 0.778190 11.00000 0.10587 0.09531 = 0.11913 -0.01295 0.00449 0.00305 AFIX 43 H16 2 0.521145 0.591998 0.810992 11.00000 -1.20000 AFIX 0 C17 1 0.592197 0.632108 0.745585 11.00000 0.11192 0.08020 = 0.13324 -0.00146 0.00440 -0.00208 AFIX 43 H17 2 0.572477 0.670651 0.754992 11.00000 -1.20000 AFIX 0 C18 1 0.651750 0.624977 0.698002 11.00000 0.11530 0.07310 = 0.11062 0.00424 -0.00728 -0.00950 AFIX 43 H18 2 0.672144 0.659169 0.674946 11.00000 -1.20000 AFIX 0 C19 1 0.683674 0.569937 0.681947 11.00000 0.09567 0.08074 = 0.08649 0.00833 -0.00206 -0.00952 C20 1 0.747536 0.563262 0.633480 11.00000 0.11166 0.08105 = 0.08202 0.00843 -0.01367 -0.01786 RESI 0 HKLF 4 REM .\SiSoCDI-OeOe27-P_a.res in P2(1)/c REM wR2 = 0.4422, GooF = S = 1.015, Restrained GooF = 1.010 for all data REM R1 = 0.1298 for 6816 Fo > 4sig(Fo) and 0.1882 for all 15165 data REM 797 parameters refined using 321 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.541, deepest hole -0.294, 1-sigma level 0.091 Q1 1 0.4773 0.2476 0.5687 11.00000 0.05 0.54 Q2 1 0.5742 0.2499 0.4848 11.00000 0.05 0.50 Q3 1 0.6114 0.2562 0.4335 11.00000 0.05 0.47 Q4 1 0.5624 0.3639 0.4822 11.00000 0.05 0.47 Q5 1 0.7089 0.2063 0.6933 11.00000 0.05 0.46 Q6 1 0.7381 0.2040 0.6407 11.00000 0.05 0.45 Q7 1 0.4797 0.3659 0.5479 11.00000 0.05 0.45 Q8 1 0.4904 0.1841 0.4889 11.00000 0.05 0.44 Q9 1 0.5255 0.3536 0.5079 11.00000 0.05 0.43 Q10 1 0.2852 0.2185 0.3080 11.00000 0.05 0.43 Q11 1 0.3587 0.1814 0.3719 11.00000 0.05 0.42 Q12 1 0.5215 0.1591 0.5204 11.00000 0.05 0.42 Q13 1 0.7667 0.2559 0.8423 11.00000 0.05 0.41 Q14 1 0.6088 0.1897 0.6013 11.00000 0.05 0.41 Q15 1 0.7675 0.2555 0.7635 11.00000 0.05 0.39 Q16 1 0.4682 0.3095 0.5632 11.00000 0.05 0.39 Q17 1 0.2801 0.2248 0.2136 11.00000 0.05 0.38 Q18 1 0.4178 0.4575 0.5809 11.00000 0.05 0.38 Q19 1 0.5743 0.3144 0.4774 11.00000 0.05 0.37 Q20 1 0.6192 0.2236 0.7588 11.00000 0.05 0.37 Q21 1 0.3900 0.2504 0.5687 11.00000 0.05 0.36 Q22 1 0.6825 0.3955 0.7106 11.00000 0.05 0.36 Q23 1 0.4808 0.2488 0.6611 11.00000 0.05 0.36 Q24 1 0.6583 0.5536 0.7042 11.00000 0.05 0.36 Q25 1 0.3515 0.2085 0.2759 11.00000 0.05 0.35 Q26 1 0.5241 0.2156 0.5220 11.00000 0.05 0.35 Q27 1 0.7516 0.5923 0.6245 11.00000 0.05 0.35 Q28 1 0.8271 0.2087 0.7207 11.00000 0.05 0.35 Q29 1 0.7136 0.2266 0.7882 11.00000 0.05 0.34 Q30 1 0.5277 0.0921 0.5235 11.00000 0.05 0.34 Q31 1 0.4307 0.3528 0.5896 11.00000 0.05 0.34 Q32 1 0.1501 0.2752 0.1723 11.00000 0.05 0.34 Q33 1 0.6770 0.1697 0.6616 11.00000 0.05 0.33 Q34 1 0.7842 0.4631 0.6209 11.00000 0.05 0.33 Q35 1 0.4083 0.4043 0.6038 11.00000 0.05 0.33 Q36 1 0.2021 0.2183 0.2985 11.00000 0.05 0.32 Q37 1 0.3555 0.4697 0.6511 11.00000 0.05 0.32 Q38 1 0.4075 0.5307 0.5038 11.00000 0.05 0.32 Q39 1 0.8500 0.5544 0.5396 11.00000 0.05 0.31 Q40 1 -0.1136 0.5016 0.8974 11.00000 0.05 0.31 Q41 1 0.6262 0.5970 0.7199 11.00000 0.05 0.31 Q42 1 0.5970 0.4899 0.7574 11.00000 0.05 0.30 Q43 1 0.7949 0.5754 0.5890 11.00000 0.05 0.30 Q44 1 0.1521 0.4551 0.7467 11.00000 0.05 0.30 Q45 1 0.0945 0.2171 0.1421 11.00000 0.05 0.30 Q46 1 0.6838 0.5297 0.6810 11.00000 0.05 0.29 Q47 1 0.9162 0.2880 0.9242 11.00000 0.05 0.29 Q48 1 0.4615 0.4352 0.4583 11.00000 0.05 0.29 Q49 1 0.0600 0.1867 0.1181 11.00000 0.05 0.28 Q50 1 0.4820 0.5268 0.5801 11.00000 0.05 0.28 ; _shelx_res_checksum 58714 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1_1 O 0.62956(18) 0.25211(8) 0.45106(17) 0.0938(7) Uani 1 1 d . . . . . O2_1 O 0.43123(16) 0.25029(8) 0.60883(15) 0.0834(6) Uani 1 1 d . . . . . N1_1 N 0.53017(17) 0.25260(9) 0.52958(16) 0.0755(6) Uani 1 1 d . . . . . C1_1 C 0.6224(2) 0.37610(11) 0.4311(2) 0.0765(7) Uani 1 1 d . . . . . H1_1 H 0.660928 0.354878 0.405482 0.092 Uiso 1 1 calc R U . . . C2_1 C 0.5737(2) 0.34592(11) 0.4762(2) 0.0734(7) Uani 1 1 d . . . . . C3_1 C 0.5152(2) 0.37584(11) 0.51513(19) 0.0703(7) Uani 1 1 d . . . . . C4_1 C 0.50775(19) 0.43777(11) 0.50742(18) 0.0697(7) Uani 1 1 d . . . . . C5_1 C 0.4641(2) 0.34501(11) 0.56107(19) 0.0718(7) Uani 1 1 d . . . . . C6_1 C 0.4084(2) 0.37453(11) 0.5988(2) 0.0741(7) Uani 1 1 d . . . . . H6_1 H 0.375152 0.352866 0.629809 0.089 Uiso 1 1 calc R U . . . C7_1 C 0.3993(2) 0.43696(11) 0.5926(2) 0.0740(7) Uani 1 1 d . . . . . C8_1 C 0.4498(2) 0.46824(11) 0.54696(18) 0.0702(7) Uani 1 1 d . . . . . C9_1 C 0.3419(2) 0.46857(12) 0.6315(2) 0.0807(8) Uani 1 1 d . U . . . H9_1 H 0.308652 0.447428 0.662968 0.097 Uiso 0.647(5) 1 calc R U P A 1 C10_1 C 0.3335(2) 0.52886(13) 0.6245(2) 0.0834(8) Uani 1 1 d . . . . . H10_1 H 0.294289 0.549136 0.650420 0.100 Uiso 0.353(5) 1 calc R U P A 2 C11_1 C 0.3841(2) 0.56121(12) 0.5779(2) 0.0756(7) Uani 1 1 d . . . . . C12_1 C 0.44154(19) 0.53108(11) 0.53887(18) 0.0693(7) Uani 1 1 d . . . . . C13_1 C 0.5811(2) 0.28081(12) 0.4834(2) 0.0775(8) Uani 1 1 d . . . . . C14_1 C 0.4716(2) 0.27945(11) 0.5696(2) 0.0740(7) Uani 1 1 d . . . . . C15_1 C 0.5381(2) 0.18877(11) 0.5341(2) 0.0800(8) Uani 1 1 d . . . . . C16_1 C 0.6150(2) 0.16394(12) 0.5960(2) 0.0846(8) Uani 1 1 d . . . . . C17_1 C 0.6256(3) 0.10272(13) 0.5926(3) 0.1003(11) Uani 1 1 d . . . . . H17_1 H 0.677752 0.084211 0.632482 0.120 Uiso 1 1 calc R U . . . C18_1 C 0.5610(3) 0.06900(14) 0.5321(3) 0.1124(12) Uani 1 1 d . . . . . H18_1 H 0.569061 0.027373 0.530831 0.135 Uiso 1 1 calc R U . . . C19_1 C 0.4858(3) 0.09430(13) 0.4739(3) 0.1002(11) Uani 1 1 d . . . . . H19_1 H 0.441586 0.069993 0.433479 0.120 Uiso 1 1 calc R U . . . C20_1 C 0.4726(2) 0.15551(12) 0.4726(2) 0.0834(8) Uani 1 1 d . . . . . C21_1 C 0.6819(2) 0.19980(13) 0.6643(2) 0.0843(8) Uani 1 1 d . . . . . C22_1 C 0.6585(2) 0.22645(15) 0.7325(2) 0.0860(8) Uani 1 1 d . . . . . H22_1 H 0.597124 0.224403 0.732733 0.103 Uiso 1 1 calc R U . . . C23_1 C 0.7225(2) 0.25606(16) 0.8004(2) 0.0914(9) Uani 1 1 d . . . . . H23_1 H 0.704448 0.272895 0.847203 0.110 Uiso 1 1 calc R U . . . C24_1 C 0.8124(3) 0.26179(16) 0.8020(2) 0.0933(9) Uani 1 1 d D U . . . C25_1 C 0.8351(3) 0.23647(17) 0.7328(3) 0.1002(11) Uani 1 1 d . . . . . H25_1 H 0.896189 0.239895 0.732026 0.120 Uiso 1 1 calc R U . . . C26_1 C 0.7719(3) 0.20589(15) 0.6636(3) 0.0957(10) Uani 1 1 d . . . . . H26_1 H 0.789868 0.189420 0.616487 0.115 Uiso 1 1 calc R U . . . C27_1 C 0.8785(4) 0.2941(3) 0.8838(4) 0.0910(17) Uani 0.713(7) 1 d D U P B 1 C28_1 C 0.8434(5) 0.3546(3) 0.9037(4) 0.119(2) Uani 0.713(7) 1 d D . P B 1 H28A_1 H 0.889836 0.373354 0.953612 0.178 Uiso 0.713(7) 1 calc R U P B 1 H28B_1 H 0.787335 0.349057 0.919204 0.178 Uiso 0.713(7) 1 calc R U P B 1 H28C_1 H 0.830724 0.379997 0.851054 0.178 Uiso 0.713(7) 1 calc R U P B 1 C29_1 C 0.9711(5) 0.3060(4) 0.8716(5) 0.116(2) Uani 0.713(7) 1 d D . P B 1 H29A_1 H 1.010409 0.326887 0.923899 0.174 Uiso 0.713(7) 1 calc R U P B 1 H29B_1 H 0.962746 0.330468 0.818524 0.174 Uiso 0.713(7) 1 calc R U P B 1 H29C_1 H 0.999546 0.268398 0.864527 0.174 Uiso 0.713(7) 1 calc R U P B 1 C30_1 C 0.8906(5) 0.2545(3) 0.9652(4) 0.116(2) Uani 0.713(7) 1 d D . P B 1 H30A_1 H 0.832284 0.251019 0.977103 0.174 Uiso 0.713(7) 1 calc R U P B 1 H30B_1 H 0.936244 0.271929 1.016952 0.174 Uiso 0.713(7) 1 calc R U P B 1 H30C_1 H 0.910999 0.215129 0.953590 0.174 Uiso 0.713(7) 1 calc R U P B 1 C31_1 C 0.3925(2) 0.18202(12) 0.4034(2) 0.0837(8) Uani 1 1 d . . . . . C32_1 C 0.3076(3) 0.18362(16) 0.4143(3) 0.0969(10) Uani 1 1 d . . . . . H32_1 H 0.300655 0.171809 0.469320 0.116 Uiso 1 1 calc R U . . . C33_1 C 0.2323(3) 0.20233(19) 0.3456(3) 0.1054(11) Uani 1 1 d . . . . . H33_1 H 0.174080 0.202096 0.353982 0.126 Uiso 1 1 calc R U . . . C34_1 C 0.2396(3) 0.22142(15) 0.2648(2) 0.0913(9) Uani 1 1 d . . . . . C35_1 C 0.3261(3) 0.22145(13) 0.2569(2) 0.0873(9) Uani 1 1 d . . . . . H35_1 H 0.334162 0.234934 0.203109 0.105 Uiso 1 1 calc R U . . . C36_1 C 0.4014(2) 0.20237(13) 0.3253(2) 0.0854(8) Uani 1 1 d . . . . . H36_1 H 0.460054 0.203429 0.317846 0.103 Uiso 1 1 calc R U . . . C37_1 C 0.1553(3) 0.23853(19) 0.1884(3) 0.1028(11) Uani 1 1 d . . . . . C38_1 C 0.1803(3) 0.2614(2) 0.1080(3) 0.1245(15) Uani 1 1 d . . . . . H38A_1 H 0.211977 0.230147 0.086313 0.187 Uiso 1 1 calc R U . . . H38B_1 H 0.220386 0.295886 0.125611 0.187 Uiso 1 1 calc R U . . . H38C_1 H 0.124670 0.272655 0.060646 0.187 Uiso 1 1 calc R U . . . C39_1 C 0.1026(3) 0.2870(2) 0.2180(3) 0.1152(13) Uani 1 1 d . . . . . H39A_1 H 0.047717 0.297042 0.168834 0.173 Uiso 1 1 calc R U . . . H39B_1 H 0.141179 0.322164 0.235539 0.173 Uiso 1 1 calc R U . . . H39C_1 H 0.084924 0.272887 0.268753 0.173 Uiso 1 1 calc R U . . . C40_1 C 0.0940(3) 0.1829(2) 0.1606(3) 0.1262(15) Uani 1 1 d . . . . . H40A_1 H 0.038799 0.193086 0.111895 0.189 Uiso 1 1 calc R U . . . H40B_1 H 0.076851 0.168564 0.211560 0.189 Uiso 1 1 calc R U . . . H40C_1 H 0.127504 0.151824 0.140917 0.189 Uiso 1 1 calc R U . . . C41_1 C 0.2618(4) 0.5599(2) 0.6565(4) 0.0837(13) Uani 0.647(5) 1 d D . P A 1 H41A_1 H 0.293364 0.589321 0.702051 0.100 Uiso 0.647(5) 1 calc R U P A 1 H41B_1 H 0.220532 0.581910 0.605666 0.100 Uiso 0.647(5) 1 calc R U P A 1 C42_1 C 0.2036(4) 0.5209(2) 0.6956(4) 0.0822(13) Uani 0.647(5) 1 d D U P A 1 H42A_1 H 0.171536 0.491058 0.650873 0.099 Uiso 0.647(5) 1 calc R U P A 1 H42B_1 H 0.243684 0.499521 0.747912 0.099 Uiso 0.647(5) 1 calc R U P A 1 C43_1 C 0.1338(4) 0.5563(3) 0.7235(4) 0.0859(15) Uani 0.647(5) 1 d D U P A 1 H43A_1 H 0.093745 0.577660 0.671171 0.103 Uiso 0.647(5) 1 calc R U P A 1 H43B_1 H 0.165910 0.586183 0.768146 0.103 Uiso 0.647(5) 1 calc R U P A 1 C44_1 C 0.0737(5) 0.5167(3) 0.7639(5) 0.0836(16) Uani 0.647(5) 1 d D U P A 1 H44A_1 H 0.035330 0.490216 0.717120 0.100 Uiso 0.647(5) 1 calc R U P A 1 H44B_1 H 0.113696 0.491603 0.811642 0.100 Uiso 0.647(5) 1 calc R U P A 1 C45_1 C 0.0126(5) 0.5541(3) 0.8018(6) 0.0868(17) Uani 0.647(5) 1 d D U P A 1 H45A_1 H 0.051042 0.581761 0.846511 0.104 Uiso 0.647(5) 1 calc R U P A 1 H45B_1 H -0.028808 0.578017 0.753333 0.104 Uiso 0.647(5) 1 calc R U P A 1 C46_1 C -0.0443(6) 0.5170(3) 0.8450(6) 0.0816(16) Uani 0.647(5) 1 d D U P A 1 H46A_1 H -0.086156 0.491584 0.799197 0.098 Uiso 0.647(5) 1 calc R U P A 1 H46B_1 H -0.003180 0.490849 0.890274 0.098 Uiso 0.647(5) 1 calc R U P A 1 C47_1 C -0.1000(6) 0.5544(3) 0.8891(6) 0.0871(18) Uani 0.647(5) 1 d D U P A 1 H47A_1 H -0.057669 0.579782 0.934670 0.104 Uiso 0.647(5) 1 calc R U P A 1 H47B_1 H -0.140263 0.580839 0.843607 0.104 Uiso 0.647(5) 1 calc R U P A 1 C48_1 C -0.1573(6) 0.5205(3) 0.9321(6) 0.0863(18) Uani 0.647(5) 1 d D U P A 1 H48A_1 H -0.117569 0.492711 0.975510 0.104 Uiso 0.647(5) 1 calc R U P A 1 H48B_1 H -0.201776 0.496659 0.885935 0.104 Uiso 0.647(5) 1 calc R U P A 1 C49_1 C -0.2093(8) 0.5578(4) 0.9796(8) 0.099(2) Uani 0.647(5) 1 d D U P A 1 H49A_1 H -0.165247 0.581173 1.026825 0.118 Uiso 0.647(5) 1 calc R U P A 1 H49B_1 H -0.248971 0.586009 0.936675 0.118 Uiso 0.647(5) 1 calc R U P A 1 C50_1 C -0.2662(5) 0.5219(4) 1.0199(5) 0.122(2) Uani 0.647(5) 1 d D U P A 1 H50A_1 H -0.228340 0.491364 1.058031 0.183 Uiso 0.647(5) 1 calc R U P A 1 H50B_1 H -0.315442 0.503061 0.972684 0.183 Uiso 0.647(5) 1 calc R U P A 1 H50C_1 H -0.292320 0.547466 1.055497 0.183 Uiso 0.647(5) 1 calc R U P A 1 C27A_1 C 0.9008(9) 0.2790(7) 0.8707(11) 0.103(4) Uani 0.287(7) 1 d D U P B 2 C28A_1 C 0.9619(11) 0.2253(7) 0.9056(11) 0.127(6) Uani 0.287(7) 1 d D U P B 2 H28D_1 H 0.978979 0.207260 0.856876 0.191 Uiso 0.287(7) 1 calc R U P B 2 H28E_1 H 0.928905 0.196348 0.929861 0.191 Uiso 0.287(7) 1 calc R U P B 2 H28F_1 H 1.017118 0.237951 0.952502 0.191 Uiso 0.287(7) 1 calc R U P B 2 C29A_1 C 0.9429(14) 0.3268(9) 0.8307(11) 0.119(5) Uani 0.287(7) 1 d D U P B 2 H29D_1 H 0.972771 0.309052 0.790638 0.179 Uiso 0.287(7) 1 calc R U P B 2 H29E_1 H 0.988138 0.348395 0.878121 0.179 Uiso 0.287(7) 1 calc R U P B 2 H29F_1 H 0.895290 0.354197 0.797085 0.179 Uiso 0.287(7) 1 calc R U P B 2 C30A_1 C 0.8596(12) 0.3008(9) 0.9405(13) 0.122(5) Uani 0.287(7) 1 d D U P B 2 H30D_1 H 0.838790 0.341690 0.927218 0.182 Uiso 0.287(7) 1 calc R U P B 2 H30E_1 H 0.905747 0.299015 0.999370 0.182 Uiso 0.287(7) 1 calc R U P B 2 H30F_1 H 0.807705 0.275623 0.939869 0.182 Uiso 0.287(7) 1 calc R U P B 2 C41A_1 C 0.2983(6) 0.4364(4) 0.6949(6) 0.084(2) Uani 0.353(5) 1 d D U P A 2 H41C_1 H 0.259104 0.404303 0.660509 0.101 Uiso 0.353(5) 1 calc R U P A 2 H41D_1 H 0.348266 0.417230 0.742246 0.101 Uiso 0.353(5) 1 calc R U P A 2 C42A_1 C 0.2420(6) 0.4718(4) 0.7395(6) 0.087(2) Uani 0.353(5) 1 d D U P A 2 H42C_1 H 0.229034 0.446515 0.785089 0.105 Uiso 0.353(5) 1 calc R U P A 2 H42D_1 H 0.279151 0.505632 0.770707 0.105 Uiso 0.353(5) 1 calc R U P A 2 C43A_1 C 0.1545(7) 0.4949(5) 0.6798(7) 0.094(2) Uani 0.353(5) 1 d D U P A 2 H43C_1 H 0.116275 0.461167 0.649536 0.112 Uiso 0.353(5) 1 calc R U P A 2 H43D_1 H 0.166867 0.519792 0.633508 0.112 Uiso 0.353(5) 1 calc R U P A 2 C44A_1 C 0.1000(9) 0.5321(5) 0.7287(9) 0.092(3) Uani 0.353(5) 1 d D U P A 2 H44C_1 H 0.142971 0.559624 0.769785 0.111 Uiso 0.353(5) 1 calc R U P A 2 H44D_1 H 0.054858 0.556377 0.683849 0.111 Uiso 0.353(5) 1 calc R U P A 2 C45A_1 C 0.0499(10) 0.4982(6) 0.7813(9) 0.094(3) Uani 0.353(5) 1 d D U P A 2 H45C_1 H 0.095099 0.477137 0.830600 0.112 Uiso 0.353(5) 1 calc R U P A 2 H45D_1 H 0.010671 0.467985 0.742130 0.112 Uiso 0.353(5) 1 calc R U P A 2 C46A_1 C -0.0087(10) 0.5367(6) 0.8195(9) 0.089(3) Uani 0.353(5) 1 d D U P A 2 H46C_1 H -0.050187 0.560289 0.770672 0.107 Uiso 0.353(5) 1 calc R U P A 2 H46D_1 H 0.031412 0.564796 0.862223 0.107 Uiso 0.353(5) 1 calc R U P A 2 C47A_1 C -0.0658(11) 0.5035(6) 0.8665(11) 0.093(3) Uani 0.353(5) 1 d D U P A 2 H47C_1 H -0.105883 0.475429 0.823743 0.111 Uiso 0.353(5) 1 calc R U P A 2 H47D_1 H -0.024271 0.479861 0.915230 0.111 Uiso 0.353(5) 1 calc R U P A 2 C48A_1 C -0.1240(10) 0.5411(7) 0.9047(11) 0.091(3) Uani 0.353(5) 1 d D U P A 2 H48C_1 H -0.165877 0.564344 0.855736 0.109 Uiso 0.353(5) 1 calc R U P A 2 H48D_1 H -0.083832 0.569564 0.946668 0.109 Uiso 0.353(5) 1 calc R U P A 2 C49A_1 C -0.1811(12) 0.5086(7) 0.9535(12) 0.101(3) Uani 0.353(5) 1 d D U P A 2 H49C_1 H -0.224489 0.482069 0.910759 0.122 Uiso 0.353(5) 1 calc R U P A 2 H49D_1 H -0.140052 0.483515 1.000428 0.122 Uiso 0.353(5) 1 calc R U P A 2 C50A_1 C -0.2333(15) 0.5477(9) 0.9948(16) 0.114(4) Uani 0.353(5) 1 d D U P A 2 H50D_1 H -0.281893 0.567542 0.948103 0.171 Uiso 0.353(5) 1 calc R U P A 2 H50E_1 H -0.192280 0.577497 1.031576 0.171 Uiso 0.353(5) 1 calc R U P A 2 H50F_1 H -0.260203 0.524106 1.031968 0.171 Uiso 0.353(5) 1 calc R U P A 2 C1_2 C 0.7823(3) 0.6108(2) 0.5971(3) 0.1142(13) Uani 1 1 d . . . . . H1_2 H 0.760601 0.649526 0.602415 0.137 Uiso 1 1 calc R U . . . C2_2 C 0.8463(4) 0.6040(3) 0.5542(3) 0.1296(17) Uani 1 1 d . . . . . H2_2 H 0.868564 0.637704 0.531854 0.156 Uiso 1 1 calc R U . . . C3_2 C 0.8781(4) 0.5490(3) 0.5433(3) 0.1331(17) Uani 1 1 d . . . . . H3_2 H 0.922099 0.544438 0.513238 0.160 Uiso 1 1 calc R U . . . C4_2 C 0.8451(4) 0.4989(2) 0.5772(3) 0.1213(14) Uani 1 1 d . . . . . C5_2 C 0.7800(3) 0.50547(19) 0.6219(3) 0.1015(11) Uani 1 1 d . . . . . C6_2 C 0.8769(3) 0.4395(3) 0.5669(3) 0.1327(17) Uani 1 1 d . . . . . H6_2 H 0.920706 0.433914 0.536968 0.159 Uiso 1 1 calc R U . . . C7_2 C 0.8442(4) 0.3923(3) 0.5997(3) 0.1270(15) Uani 1 1 d . . . . . H7_2 H 0.865751 0.353863 0.592472 0.152 Uiso 1 1 calc R U . . . C8_2 C 0.7805(3) 0.3985(2) 0.6434(3) 0.1123(12) Uani 1 1 d . . . . . H8_2 H 0.759095 0.364134 0.665143 0.135 Uiso 1 1 calc R U . . . C9_2 C 0.7466(3) 0.45376(15) 0.6566(2) 0.0963(10) Uani 1 1 d . . . . . C10_2 C 0.6823(3) 0.46074(15) 0.7039(2) 0.0941(10) Uani 1 1 d . . . . . C11_2 C 0.6520(3) 0.51840(15) 0.7174(3) 0.0968(11) Uani 1 1 d . . . . . C12_2 C 0.6473(3) 0.41376(17) 0.7411(3) 0.1035(12) Uani 1 1 d . . . . . H12_2 H 0.665550 0.374548 0.733234 0.124 Uiso 1 1 calc R U . . . C13_2 C 0.5872(3) 0.42245(19) 0.7888(3) 0.1074(12) Uani 1 1 d . . . . . H13_2 H 0.565456 0.389318 0.813023 0.129 Uiso 1 1 calc R U . . . C14_2 C 0.5590(3) 0.47715(19) 0.8013(3) 0.1112(12) Uani 1 1 d . . . . . H14_2 H 0.517829 0.481898 0.834406 0.133 Uiso 1 1 calc R U . . . C15_2 C 0.5890(3) 0.52712(18) 0.7665(3) 0.1007(11) Uani 1 1 d . . . . . C16_2 C 0.5623(3) 0.5859(2) 0.7782(3) 0.1140(13) Uani 1 1 d . . . . . H16_2 H 0.521145 0.591998 0.810992 0.137 Uiso 1 1 calc R U . . . C17_2 C 0.5922(3) 0.63211(19) 0.7456(3) 0.1165(14) Uani 1 1 d . . . . . H17_2 H 0.572477 0.670651 0.754992 0.140 Uiso 1 1 calc R U . . . C18_2 C 0.6518(3) 0.62498(17) 0.6980(3) 0.1097(13) Uani 1 1 d . . . . . H18_2 H 0.672144 0.659169 0.674946 0.132 Uiso 1 1 calc R U . . . C19_2 C 0.6837(3) 0.56994(16) 0.6819(2) 0.0948(10) Uani 1 1 d . . . . . C20_2 C 0.7475(3) 0.56326(17) 0.6335(2) 0.1019(12) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1_1 0.1281(18) 0.0522(10) 0.1158(17) 0.0054(10) 0.0594(16) 0.0109(11) O2_1 0.1072(15) 0.0518(9) 0.0971(14) 0.0020(9) 0.0408(13) -0.0008(9) N1_1 0.0963(16) 0.0476(10) 0.0817(15) 0.0005(9) 0.0267(13) 0.0021(10) C1_1 0.0913(18) 0.0543(13) 0.0874(18) -0.0010(12) 0.0331(16) 0.0073(12) C2_1 0.0881(17) 0.0498(12) 0.0798(17) 0.0000(11) 0.0231(15) 0.0039(11) C3_1 0.0826(16) 0.0505(12) 0.0731(15) -0.0012(10) 0.0180(14) 0.0004(11) C4_1 0.0794(16) 0.0519(12) 0.0711(15) -0.0012(11) 0.0140(13) 0.0007(11) C5_1 0.0844(17) 0.0521(12) 0.0740(16) 0.0017(11) 0.0182(14) -0.0003(11) C6_1 0.0892(18) 0.0511(12) 0.0828(17) 0.0014(11) 0.0280(15) -0.0010(11) C7_1 0.0875(17) 0.0523(12) 0.0799(17) -0.0005(11) 0.0234(15) -0.0001(12) C8_1 0.0820(16) 0.0522(12) 0.0725(16) -0.0006(10) 0.0187(14) 0.0012(11) C9_1 0.0936(19) 0.0582(14) 0.097(2) 0.0027(13) 0.0394(17) 0.0002(13) C10_1 0.104(2) 0.0573(14) 0.097(2) 0.0016(13) 0.0444(18) 0.0061(14) C11_1 0.0905(18) 0.0529(13) 0.0825(18) 0.0015(12) 0.0261(15) 0.0033(12) C12_1 0.0803(16) 0.0508(12) 0.0729(16) 0.0000(10) 0.0185(14) 0.0008(11) C13_1 0.100(2) 0.0511(13) 0.0836(18) 0.0003(12) 0.0313(16) 0.0035(12) C14_1 0.0891(18) 0.0516(12) 0.0778(16) 0.0006(11) 0.0215(15) -0.0006(12) C15_1 0.108(2) 0.0477(12) 0.0866(19) 0.0012(12) 0.0334(17) 0.0046(12) C16_1 0.111(2) 0.0546(14) 0.090(2) 0.0059(13) 0.0341(18) 0.0059(14) C17_1 0.133(3) 0.0528(15) 0.109(2) 0.0056(15) 0.029(2) 0.0120(16) C18_1 0.150(3) 0.0499(15) 0.126(3) 0.0037(17) 0.027(3) 0.0107(18) C19_1 0.139(3) 0.0495(14) 0.109(2) -0.0031(14) 0.036(2) -0.0024(16) C20_1 0.113(2) 0.0515(13) 0.0886(19) 0.0024(12) 0.0356(18) 0.0009(13) C21_1 0.107(2) 0.0546(13) 0.090(2) 0.0096(13) 0.0291(18) 0.0058(14) C22_1 0.093(2) 0.0774(18) 0.089(2) 0.0062(15) 0.0306(18) -0.0009(15) C23_1 0.101(2) 0.089(2) 0.086(2) 0.0067(16) 0.0305(19) 0.0012(17) C24_1 0.099(2) 0.087(2) 0.092(2) 0.0186(17) 0.0277(19) 0.0028(17) C25_1 0.092(2) 0.090(2) 0.118(3) 0.017(2) 0.032(2) 0.0016(18) C26_1 0.112(3) 0.0745(18) 0.108(2) 0.0097(17) 0.046(2) 0.0123(17) C27_1 0.083(3) 0.097(4) 0.091(3) 0.010(3) 0.025(3) 0.008(3) C28_1 0.131(4) 0.085(3) 0.109(4) -0.022(3) -0.007(3) 0.003(3) C29_1 0.118(5) 0.130(6) 0.097(5) -0.013(4) 0.027(4) -0.023(4) C30_1 0.129(5) 0.107(5) 0.088(3) 0.005(3) 0.001(3) -0.003(4) C31_1 0.108(2) 0.0523(13) 0.094(2) -0.0077(13) 0.0364(19) -0.0073(13) C32_1 0.116(3) 0.089(2) 0.092(2) 0.0045(17) 0.041(2) -0.0119(19) C33_1 0.103(2) 0.106(3) 0.111(3) 0.010(2) 0.040(2) -0.010(2) C34_1 0.103(2) 0.0758(19) 0.096(2) -0.0024(16) 0.034(2) -0.0125(16) C35_1 0.111(2) 0.0658(16) 0.089(2) -0.0005(14) 0.038(2) -0.0027(15) C36_1 0.100(2) 0.0624(15) 0.098(2) -0.0001(14) 0.0377(19) -0.0023(14) C37_1 0.099(2) 0.103(3) 0.100(2) 0.000(2) 0.021(2) -0.015(2) C38_1 0.108(3) 0.150(4) 0.100(3) 0.020(3) 0.009(2) -0.003(3) C39_1 0.099(2) 0.120(3) 0.110(3) 0.011(2) 0.010(2) 0.001(2) C40_1 0.113(3) 0.129(4) 0.114(3) -0.003(2) 0.004(2) -0.024(3) C41_1 0.101(3) 0.057(2) 0.092(3) 0.003(2) 0.028(3) 0.004(2) C42_1 0.089(3) 0.064(2) 0.093(3) -0.005(2) 0.027(3) -0.005(2) C43_1 0.095(4) 0.069(3) 0.091(3) -0.001(3) 0.026(3) 0.001(2) C44_1 0.097(4) 0.077(4) 0.078(4) 0.003(3) 0.030(3) -0.002(3) C45_1 0.094(4) 0.071(4) 0.095(4) 0.001(3) 0.029(3) 0.001(3) C46_1 0.088(5) 0.072(4) 0.079(5) 0.005(3) 0.018(3) -0.002(3) C47_1 0.087(4) 0.075(4) 0.095(4) -0.003(3) 0.023(3) -0.006(3) C48_1 0.088(5) 0.080(4) 0.082(5) 0.003(3) 0.014(3) -0.011(3) C49_1 0.107(6) 0.087(4) 0.106(5) -0.003(4) 0.039(4) -0.012(4) C50_1 0.102(5) 0.155(7) 0.107(5) -0.007(4) 0.031(4) -0.023(4) C27A_1 0.085(7) 0.117(8) 0.103(6) 0.019(6) 0.023(5) 0.009(5) C28A_1 0.123(10) 0.109(9) 0.114(11) 0.001(7) -0.015(8) 0.004(7) C29A_1 0.137(12) 0.129(11) 0.073(9) 0.007(7) 0.006(8) -0.033(9) C30A_1 0.125(12) 0.127(14) 0.112(9) -0.016(10) 0.037(9) -0.031(9) C41A_1 0.102(6) 0.062(4) 0.095(6) -0.007(4) 0.041(5) -0.005(4) C42A_1 0.094(5) 0.075(5) 0.104(6) -0.011(4) 0.046(4) -0.012(4) C43A_1 0.108(5) 0.073(5) 0.099(5) -0.009(4) 0.032(4) -0.005(4) C44A_1 0.100(6) 0.076(6) 0.093(6) 0.000(5) 0.017(4) 0.012(4) C45A_1 0.103(7) 0.085(7) 0.079(6) 0.002(5) 0.009(4) 0.007(5) C46A_1 0.094(7) 0.076(7) 0.082(6) -0.002(5) 0.006(4) 0.009(5) C47A_1 0.100(7) 0.080(7) 0.075(7) -0.004(5) -0.004(4) -0.001(5) C48A_1 0.087(7) 0.081(7) 0.088(7) 0.000(5) 0.004(4) -0.007(5) C49A_1 0.099(8) 0.093(7) 0.085(8) 0.005(5) -0.010(4) -0.018(5) C50A_1 0.103(11) 0.132(10) 0.102(10) 0.014(7) 0.023(6) -0.023(8) C1_2 0.121(3) 0.106(3) 0.091(2) 0.015(2) -0.001(2) -0.024(2) C2_2 0.143(4) 0.131(4) 0.096(3) 0.008(3) 0.011(3) -0.045(3) C3_2 0.117(3) 0.173(6) 0.095(3) -0.011(3) 0.014(2) -0.042(4) C4_2 0.121(3) 0.130(4) 0.092(3) -0.006(2) 0.003(3) -0.015(3) C5_2 0.097(2) 0.110(3) 0.080(2) -0.0055(19) 0.004(2) -0.013(2) C6_2 0.110(3) 0.177(6) 0.102(3) -0.022(3) 0.022(3) -0.016(3) C7_2 0.124(3) 0.125(4) 0.115(3) -0.013(3) 0.014(3) 0.001(3) C8_2 0.114(3) 0.100(3) 0.106(3) -0.008(2) 0.009(2) -0.002(2) C9_2 0.107(2) 0.0744(19) 0.085(2) -0.0022(15) -0.002(2) -0.0040(17) C10_2 0.102(2) 0.0772(19) 0.083(2) 0.0028(15) 0.0002(19) -0.0110(17) C11_2 0.100(2) 0.0752(19) 0.088(2) 0.0023(16) -0.009(2) -0.0088(16) C12_2 0.117(3) 0.077(2) 0.092(2) -0.0004(17) -0.003(2) -0.0104(18) C13_2 0.116(3) 0.094(3) 0.101(3) 0.004(2) 0.018(2) -0.025(2) C14_2 0.117(3) 0.094(3) 0.108(3) -0.002(2) 0.015(2) -0.011(2) C15_2 0.100(2) 0.093(2) 0.091(2) 0.0034(18) 0.005(2) -0.0140(18) C16_2 0.106(3) 0.095(3) 0.119(3) -0.013(2) 0.004(2) 0.003(2) C17_2 0.112(3) 0.080(2) 0.133(3) -0.001(2) 0.004(3) -0.002(2) C18_2 0.115(3) 0.073(2) 0.111(3) 0.0042(18) -0.007(2) -0.0095(19) C19_2 0.096(2) 0.081(2) 0.086(2) 0.0083(16) -0.0021(19) -0.0095(16) C20_2 0.112(3) 0.081(2) 0.082(2) 0.0084(16) -0.014(2) -0.0179(18) 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 C13_1 N1_1 C14_1 126.6(2) . . ? C13_1 N1_1 C15_1 115.5(2) . . ? C14_1 N1_1 C15_1 117.9(2) . . ? C2_1 C1_1 C11_1 121.0(3) . 3_666 ? C2_1 C1_1 H1_1 119.5 . . ? C11_1 C1_1 H1_1 119.5 3_666 . ? C1_1 C2_1 C3_1 121.3(2) . . ? C1_1 C2_1 C13_1 119.6(3) . . ? C3_1 C2_1 C13_1 119.1(3) . . ? C4_1 C3_1 C5_1 119.4(3) . . ? C4_1 C3_1 C2_1 118.9(3) . . ? C5_1 C3_1 C2_1 121.7(2) . . ? C3_1 C4_1 C12_1 119.7(3) . 3_666 ? C3_1 C4_1 C8_1 119.3(3) . . ? C12_1 C4_1 C8_1 121.0(2) 3_666 . ? C6_1 C5_1 C3_1 121.0(2) . . ? C6_1 C5_1 C14_1 119.2(3) . . ? C3_1 C5_1 C14_1 119.7(3) . . ? C5_1 C6_1 C7_1 121.1(3) . . ? C5_1 C6_1 H6_1 119.5 . . ? C7_1 C6_1 H6_1 119.5 . . ? C8_1 C7_1 C6_1 118.5(3) . . ? C8_1 C7_1 C9_1 119.5(2) . . ? C6_1 C7_1 C9_1 122.0(3) . . ? C7_1 C8_1 C4_1 120.7(2) . . ? C7_1 C8_1 C12_1 119.8(3) . . ? C4_1 C8_1 C12_1 119.6(3) . . ? C10_1 C9_1 C7_1 121.4(3) . . ? C10_1 C9_1 C41A_1 117.9(4) . . ? C7_1 C9_1 C41A_1 120.1(4) . . ? C10_1 C9_1 H9_1 119.3 . . ? C7_1 C9_1 H9_1 119.3 . . ? C9_1 C10_1 C11_1 119.7(3) . . ? C9_1 C10_1 C41_1 119.3(3) . . ? C11_1 C10_1 C41_1 120.5(3) . . ? C9_1 C10_1 H10_1 120.1 . . ? C11_1 C10_1 H10_1 120.1 . . ? C12_1 C11_1 C1_1 118.1(3) . 3_666 ? C12_1 C11_1 C10_1 120.1(2) . . ? C1_1 C11_1 C10_1 121.8(3) 3_666 . ? C11_1 C12_1 C4_1 121.0(2) . 3_666 ? C11_1 C12_1 C8_1 119.5(3) . . ? C4_1 C12_1 C8_1 119.4(3) 3_666 . ? O1_1 C13_1 N1_1 120.2(2) . . ? O1_1 C13_1 C2_1 122.7(3) . . ? N1_1 C13_1 C2_1 117.1(2) . . ? O2_1 C14_1 N1_1 120.7(2) . . ? O2_1 C14_1 C5_1 123.5(3) . . ? N1_1 C14_1 C5_1 115.8(2) . . ? C20_1 C15_1 C16_1 123.1(3) . . ? C20_1 C15_1 N1_1 118.4(3) . . ? C16_1 C15_1 N1_1 118.3(3) . . ? C17_1 C16_1 C15_1 117.1(3) . . ? C17_1 C16_1 C21_1 120.5(3) . . ? C15_1 C16_1 C21_1 122.4(3) . . ? C18_1 C17_1 C16_1 120.5(3) . . ? C18_1 C17_1 H17_1 119.7 . . ? C16_1 C17_1 H17_1 119.7 . . ? C19_1 C18_1 C17_1 121.1(3) . . ? C19_1 C18_1 H18_1 119.5 . . ? C17_1 C18_1 H18_1 119.5 . . ? C18_1 C19_1 C20_1 121.0(3) . . ? C18_1 C19_1 H19_1 119.5 . . ? C20_1 C19_1 H19_1 119.5 . . ? C15_1 C20_1 C19_1 117.2(3) . . ? C15_1 C20_1 C31_1 123.4(2) . . ? C19_1 C20_1 C31_1 119.4(3) . . ? C22_1 C21_1 C26_1 118.0(3) . . ? C22_1 C21_1 C16_1 121.0(3) . . ? C26_1 C21_1 C16_1 120.9(3) . . ? C21_1 C22_1 C23_1 121.3(3) . . ? C21_1 C22_1 H22_1 119.3 . . ? C23_1 C22_1 H22_1 119.3 . . ? C22_1 C23_1 C24_1 121.7(3) . . ? C22_1 C23_1 H23_1 119.2 . . ? C24_1 C23_1 H23_1 119.2 . . ? C25_1 C24_1 C23_1 116.9(4) . . ? C25_1 C24_1 C27A_1 106.3(7) . . ? C23_1 C24_1 C27A_1 135.4(7) . . ? C25_1 C24_1 C27_1 126.3(4) . . ? C23_1 C24_1 C27_1 116.7(4) . . ? C24_1 C25_1 C26_1 122.6(4) . . ? C24_1 C25_1 H25_1 118.7 . . ? C26_1 C25_1 H25_1 118.7 . . ? C25_1 C26_1 C21_1 119.4(3) . . ? C25_1 C26_1 H26_1 120.3 . . ? C21_1 C26_1 H26_1 120.3 . . ? C29_1 C27_1 C30_1 109.9(6) . . ? C29_1 C27_1 C28_1 105.9(6) . . ? C30_1 C27_1 C28_1 107.7(6) . . ? C29_1 C27_1 C24_1 111.9(5) . . ? C30_1 C27_1 C24_1 107.5(5) . . ? C28_1 C27_1 C24_1 114.0(4) . . ? C27_1 C28_1 H28A_1 109.5 . . ? C27_1 C28_1 H28B_1 109.5 . . ? H28A_1 C28_1 H28B_1 109.5 . . ? C27_1 C28_1 H28C_1 109.5 . . ? H28A_1 C28_1 H28C_1 109.5 . . ? H28B_1 C28_1 H28C_1 109.5 . . ? C27_1 C29_1 H29A_1 109.5 . . ? C27_1 C29_1 H29B_1 109.5 . . ? H29A_1 C29_1 H29B_1 109.5 . . ? C27_1 C29_1 H29C_1 109.5 . . ? H29A_1 C29_1 H29C_1 109.5 . . ? H29B_1 C29_1 H29C_1 109.5 . . ? C27_1 C30_1 H30A_1 109.5 . . ? C27_1 C30_1 H30B_1 109.5 . . ? H30A_1 C30_1 H30B_1 109.5 . . ? C27_1 C30_1 H30C_1 109.5 . . ? H30A_1 C30_1 H30C_1 109.5 . . ? H30B_1 C30_1 H30C_1 109.5 . . ? C36_1 C31_1 C32_1 118.5(3) . . ? C36_1 C31_1 C20_1 120.1(3) . . ? C32_1 C31_1 C20_1 121.3(3) . . ? C31_1 C32_1 C33_1 120.5(3) . . ? C31_1 C32_1 H32_1 119.8 . . ? C33_1 C32_1 H32_1 119.8 . . ? C32_1 C33_1 C34_1 121.8(4) . . ? C32_1 C33_1 H33_1 119.1 . . ? C34_1 C33_1 H33_1 119.1 . . ? C35_1 C34_1 C33_1 116.5(4) . . ? C35_1 C34_1 C37_1 122.5(3) . . ? C33_1 C34_1 C37_1 120.9(3) . . ? C34_1 C35_1 C36_1 121.8(3) . . ? C34_1 C35_1 H35_1 119.1 . . ? C36_1 C35_1 H35_1 119.1 . . ? C31_1 C36_1 C35_1 120.9(3) . . ? C31_1 C36_1 H36_1 119.6 . . ? C35_1 C36_1 H36_1 119.6 . . ? C34_1 C37_1 C39_1 110.1(3) . . ? C34_1 C37_1 C38_1 111.7(3) . . ? C39_1 C37_1 C38_1 108.3(4) . . ? C34_1 C37_1 C40_1 108.2(3) . . ? C39_1 C37_1 C40_1 109.3(3) . . ? C38_1 C37_1 C40_1 109.2(4) . . ? C37_1 C38_1 H38A_1 109.5 . . ? C37_1 C38_1 H38B_1 109.5 . . ? H38A_1 C38_1 H38B_1 109.5 . . ? C37_1 C38_1 H38C_1 109.5 . . ? H38A_1 C38_1 H38C_1 109.5 . . ? H38B_1 C38_1 H38C_1 109.5 . . ? C37_1 C39_1 H39A_1 109.5 . . ? C37_1 C39_1 H39B_1 109.5 . . ? H39A_1 C39_1 H39B_1 109.5 . . ? C37_1 C39_1 H39C_1 109.5 . . ? H39A_1 C39_1 H39C_1 109.5 . . ? H39B_1 C39_1 H39C_1 109.5 . . ? C37_1 C40_1 H40A_1 109.5 . . ? C37_1 C40_1 H40B_1 109.5 . . ? H40A_1 C40_1 H40B_1 109.5 . . ? C37_1 C40_1 H40C_1 109.5 . . ? H40A_1 C40_1 H40C_1 109.5 . . ? H40B_1 C40_1 H40C_1 109.5 . . ? C42_1 C41_1 C10_1 117.0(4) . . ? C42_1 C41_1 H41A_1 108.1 . . ? C10_1 C41_1 H41A_1 108.1 . . ? C42_1 C41_1 H41B_1 108.1 . . ? C10_1 C41_1 H41B_1 108.1 . . ? H41A_1 C41_1 H41B_1 107.3 . . ? C43_1 C42_1 C41_1 112.3(4) . . ? C43_1 C42_1 H42A_1 109.2 . . ? C41_1 C42_1 H42A_1 109.2 . . ? C43_1 C42_1 H42B_1 109.2 . . ? C41_1 C42_1 H42B_1 109.2 . . ? H42A_1 C42_1 H42B_1 107.9 . . ? C42_1 C43_1 C44_1 112.6(5) . . ? C42_1 C43_1 H43A_1 109.1 . . ? C44_1 C43_1 H43A_1 109.1 . . ? C42_1 C43_1 H43B_1 109.1 . . ? C44_1 C43_1 H43B_1 109.1 . . ? H43A_1 C43_1 H43B_1 107.8 . . ? C45_1 C44_1 C43_1 111.3(5) . . ? C45_1 C44_1 H44A_1 109.4 . . ? C43_1 C44_1 H44A_1 109.4 . . ? C45_1 C44_1 H44B_1 109.4 . . ? C43_1 C44_1 H44B_1 109.4 . . ? H44A_1 C44_1 H44B_1 108.0 . . ? C46_1 C45_1 C44_1 112.8(5) . . ? C46_1 C45_1 H45A_1 109.0 . . ? C44_1 C45_1 H45A_1 109.0 . . ? C46_1 C45_1 H45B_1 109.0 . . ? C44_1 C45_1 H45B_1 109.0 . . ? H45A_1 C45_1 H45B_1 107.8 . . ? C47_1 C46_1 C45_1 113.0(5) . . ? C47_1 C46_1 H46A_1 109.0 . . ? C45_1 C46_1 H46A_1 109.0 . . ? C47_1 C46_1 H46B_1 109.0 . . ? C45_1 C46_1 H46B_1 109.0 . . ? H46A_1 C46_1 H46B_1 107.8 . . ? C48_1 C47_1 C46_1 115.4(6) . . ? C48_1 C47_1 H47A_1 108.4 . . ? C46_1 C47_1 H47A_1 108.4 . . ? C48_1 C47_1 H47B_1 108.4 . . ? C46_1 C47_1 H47B_1 108.4 . . ? H47A_1 C47_1 H47B_1 107.5 . . ? C47_1 C48_1 C49_1 115.2(6) . . ? C47_1 C48_1 H48A_1 108.5 . . ? C49_1 C48_1 H48A_1 108.5 . . ? C47_1 C48_1 H48B_1 108.5 . . ? C49_1 C48_1 H48B_1 108.5 . . ? H48A_1 C48_1 H48B_1 107.5 . . ? C50_1 C49_1 C48_1 112.8(7) . . ? C50_1 C49_1 H49A_1 109.0 . . ? C48_1 C49_1 H49A_1 109.0 . . ? C50_1 C49_1 H49B_1 109.0 . . ? C48_1 C49_1 H49B_1 109.0 . . ? H49A_1 C49_1 H49B_1 107.8 . . ? C49_1 C50_1 H50A_1 109.5 . . ? C49_1 C50_1 H50B_1 109.5 . . ? H50A_1 C50_1 H50B_1 109.5 . . ? C49_1 C50_1 H50C_1 109.5 . . ? H50A_1 C50_1 H50C_1 109.5 . . ? H50B_1 C50_1 H50C_1 109.5 . . ? C29A_1 C27A_1 C24_1 107.2(12) . . ? C29A_1 C27A_1 C30A_1 114.2(15) . . ? C24_1 C27A_1 C30A_1 96.7(11) . . ? C29A_1 C27A_1 C28A_1 115.1(14) . . ? C24_1 C27A_1 C28A_1 111.9(12) . . ? C30A_1 C27A_1 C28A_1 110.2(14) . . ? C27A_1 C28A_1 H28D_1 109.5 . . ? C27A_1 C28A_1 H28E_1 109.5 . . ? H28D_1 C28A_1 H28E_1 109.5 . . ? C27A_1 C28A_1 H28F_1 109.5 . . ? H28D_1 C28A_1 H28F_1 109.5 . . ? H28E_1 C28A_1 H28F_1 109.5 . . ? C27A_1 C29A_1 H29D_1 109.5 . . ? C27A_1 C29A_1 H29E_1 109.5 . . ? H29D_1 C29A_1 H29E_1 109.5 . . ? C27A_1 C29A_1 H29F_1 109.5 . . ? H29D_1 C29A_1 H29F_1 109.5 . . ? H29E_1 C29A_1 H29F_1 109.5 . . ? C27A_1 C30A_1 H30D_1 109.5 . . ? C27A_1 C30A_1 H30E_1 109.5 . . ? H30D_1 C30A_1 H30E_1 109.5 . . ? C27A_1 C30A_1 H30F_1 109.5 . . ? H30D_1 C30A_1 H30F_1 109.5 . . ? H30E_1 C30A_1 H30F_1 109.5 . . ? C42A_1 C41A_1 C9_1 119.0(7) . . ? C42A_1 C41A_1 H41C_1 107.6 . . ? C9_1 C41A_1 H41C_1 107.6 . . ? C42A_1 C41A_1 H41D_1 107.6 . . ? C9_1 C41A_1 H41D_1 107.6 . . ? H41C_1 C41A_1 H41D_1 107.0 . . ? C43A_1 C42A_1 C41A_1 115.6(8) . . ? C43A_1 C42A_1 H42C_1 108.4 . . ? C41A_1 C42A_1 H42C_1 108.4 . . ? C43A_1 C42A_1 H42D_1 108.4 . . ? C41A_1 C42A_1 H42D_1 108.4 . . ? H42C_1 C42A_1 H42D_1 107.4 . . ? C42A_1 C43A_1 C44A_1 113.6(8) . . ? C42A_1 C43A_1 H43C_1 108.8 . . ? C44A_1 C43A_1 H43C_1 108.8 . . ? C42A_1 C43A_1 H43D_1 108.8 . . ? C44A_1 C43A_1 H43D_1 108.8 . . ? H43C_1 C43A_1 H43D_1 107.7 . . ? C45A_1 C44A_1 C43A_1 116.8(10) . . ? C45A_1 C44A_1 H44C_1 108.1 . . ? C43A_1 C44A_1 H44C_1 108.1 . . ? C45A_1 C44A_1 H44D_1 108.1 . . ? C43A_1 C44A_1 H44D_1 108.1 . . ? H44C_1 C44A_1 H44D_1 107.3 . . ? C44A_1 C45A_1 C46A_1 113.8(10) . . ? C44A_1 C45A_1 H45C_1 108.8 . . ? C46A_1 C45A_1 H45C_1 108.8 . . ? C44A_1 C45A_1 H45D_1 108.8 . . ? C46A_1 C45A_1 H45D_1 108.8 . . ? H45C_1 C45A_1 H45D_1 107.7 . . ? C45A_1 C46A_1 C47A_1 115.1(10) . . ? C45A_1 C46A_1 H46C_1 108.5 . . ? C47A_1 C46A_1 H46C_1 108.5 . . ? C45A_1 C46A_1 H46D_1 108.5 . . ? C47A_1 C46A_1 H46D_1 108.5 . . ? H46C_1 C46A_1 H46D_1 107.5 . . ? C48A_1 C47A_1 C46A_1 115.6(11) . . ? C48A_1 C47A_1 H47C_1 108.4 . . ? C46A_1 C47A_1 H47C_1 108.4 . . ? C48A_1 C47A_1 H47D_1 108.4 . . ? C46A_1 C47A_1 H47D_1 108.4 . . ? H47C_1 C47A_1 H47D_1 107.4 . . ? C47A_1 C48A_1 C49A_1 116.5(12) . . ? C47A_1 C48A_1 H48C_1 108.2 . . ? C49A_1 C48A_1 H48C_1 108.2 . . ? C47A_1 C48A_1 H48D_1 108.2 . . ? C49A_1 C48A_1 H48D_1 108.2 . . ? H48C_1 C48A_1 H48D_1 107.3 . . ? C50A_1 C49A_1 C48A_1 114.6(12) . . ? C50A_1 C49A_1 H49C_1 108.6 . . ? C48A_1 C49A_1 H49C_1 108.6 . . ? C50A_1 C49A_1 H49D_1 108.6 . . ? C48A_1 C49A_1 H49D_1 108.6 . . ? H49C_1 C49A_1 H49D_1 107.6 . . ? C49A_1 C50A_1 H50D_1 109.5 . . ? C49A_1 C50A_1 H50E_1 109.5 . . ? H50D_1 C50A_1 H50E_1 109.5 . . ? C49A_1 C50A_1 H50F_1 109.5 . . ? H50D_1 C50A_1 H50F_1 109.5 . . ? H50E_1 C50A_1 H50F_1 109.5 . . ? C2_2 C1_2 C20_2 123.0(5) . . ? C2_2 C1_2 H1_2 118.5 . . ? C20_2 C1_2 H1_2 118.5 . . ? C3_2 C2_2 C1_2 120.6(5) . . ? C3_2 C2_2 H2_2 119.7 . . ? C1_2 C2_2 H2_2 119.7 . . ? C2_2 C3_2 C4_2 119.4(5) . . ? C2_2 C3_2 H3_2 120.3 . . ? C4_2 C3_2 H3_2 120.3 . . ? C5_2 C4_2 C3_2 120.4(5) . . ? C5_2 C4_2 C6_2 118.3(5) . . ? C3_2 C4_2 C6_2 121.3(6) . . ? C4_2 C5_2 C20_2 119.7(4) . . ? C4_2 C5_2 C9_2 120.0(4) . . ? C20_2 C5_2 C9_2 120.2(4) . . ? C7_2 C6_2 C4_2 120.3(5) . . ? C7_2 C6_2 H6_2 119.9 . . ? C4_2 C6_2 H6_2 119.9 . . ? C6_2 C7_2 C8_2 121.7(5) . . ? C6_2 C7_2 H7_2 119.1 . . ? C8_2 C7_2 H7_2 119.1 . . ? C7_2 C8_2 C9_2 121.8(5) . . ? C7_2 C8_2 H8_2 119.1 . . ? C9_2 C8_2 H8_2 119.1 . . ? C8_2 C9_2 C10_2 122.2(4) . . ? C8_2 C9_2 C5_2 117.9(4) . . ? C10_2 C9_2 C5_2 119.9(3) . . ? C12_2 C10_2 C11_2 116.2(4) . . ? C12_2 C10_2 C9_2 124.1(4) . . ? C11_2 C10_2 C9_2 119.7(3) . . ? C10_2 C11_2 C15_2 121.2(4) . . ? C10_2 C11_2 C19_2 120.8(4) . . ? C15_2 C11_2 C19_2 118.1(4) . . ? C13_2 C12_2 C10_2 122.4(4) . . ? C13_2 C12_2 H12_2 118.8 . . ? C10_2 C12_2 H12_2 118.8 . . ? C14_2 C13_2 C12_2 121.0(4) . . ? C14_2 C13_2 H13_2 119.5 . . ? C12_2 C13_2 H13_2 119.5 . . ? C13_2 C14_2 C15_2 121.4(5) . . ? C13_2 C14_2 H14_2 119.3 . . ? C15_2 C14_2 H14_2 119.3 . . ? C14_2 C15_2 C16_2 124.0(5) . . ? C14_2 C15_2 C11_2 117.8(4) . . ? C16_2 C15_2 C11_2 118.2(4) . . ? C17_2 C16_2 C15_2 122.8(5) . . ? C17_2 C16_2 H16_2 118.6 . . ? C15_2 C16_2 H16_2 118.6 . . ? C16_2 C17_2 C18_2 120.2(4) . . ? C16_2 C17_2 H17_2 119.9 . . ? C18_2 C17_2 H17_2 119.9 . . ? C17_2 C18_2 C19_2 123.0(4) . . ? C17_2 C18_2 H18_2 118.5 . . ? C19_2 C18_2 H18_2 118.5 . . ? C18_2 C19_2 C20_2 122.3(4) . . ? C18_2 C19_2 C11_2 117.8(4) . . ? C20_2 C19_2 C11_2 119.8(4) . . ? C1_2 C20_2 C5_2 116.8(5) . . ? C1_2 C20_2 C19_2 123.7(4) . . ? C5_2 C20_2 C19_2 119.5(4) . . ? 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 C13_1 1.218(3) . ? O2_1 C14_1 1.207(3) . ? N1_1 C13_1 1.388(4) . ? N1_1 C14_1 1.396(4) . ? N1_1 C15_1 1.447(3) . ? C1_1 C2_1 1.370(4) . ? C1_1 C11_1 1.424(4) 3_666 ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.417(4) . ? C2_1 C13_1 1.478(4) . ? C3_1 C4_1 1.407(4) . ? C3_1 C5_1 1.415(4) . ? C4_1 C12_1 1.418(4) 3_666 ? C4_1 C8_1 1.421(4) . ? C5_1 C6_1 1.367(4) . ? C5_1 C14_1 1.489(4) . ? C6_1 C7_1 1.418(4) . ? C6_1 H6_1 0.9500 . ? C7_1 C8_1 1.409(4) . ? C7_1 C9_1 1.423(4) . ? C8_1 C12_1 1.428(4) . ? C9_1 C10_1 1.370(4) . ? C9_1 C41A_1 1.555(9) . ? C9_1 H9_1 0.9500 . ? C10_1 C11_1 1.433(4) . ? C10_1 C41_1 1.525(6) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.408(4) . ? C15_1 C20_1 1.384(4) . ? C15_1 C16_1 1.397(5) . ? C16_1 C17_1 1.396(4) . ? C16_1 C21_1 1.481(5) . ? C17_1 C18_1 1.376(5) . ? C17_1 H17_1 0.9500 . ? C18_1 C19_1 1.360(5) . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.397(4) . ? C19_1 H19_1 0.9500 . ? C20_1 C31_1 1.496(5) . ? C21_1 C22_1 1.381(5) . ? C21_1 C26_1 1.400(5) . ? C22_1 C23_1 1.383(5) . ? C22_1 H22_1 0.9500 . ? C23_1 C24_1 1.387(5) . ? C23_1 H23_1 0.9500 . ? C24_1 C25_1 1.377(6) . ? C24_1 C27A_1 1.505(15) . ? C24_1 C27_1 1.557(7) . ? C25_1 C26_1 1.400(6) . ? C25_1 H25_1 0.9500 . ? C26_1 H26_1 0.9500 . ? C27_1 C29_1 1.526(8) . ? C27_1 C30_1 1.533(8) . ? C27_1 C28_1 1.540(9) . ? C28_1 H28A_1 0.9800 . ? C28_1 H28B_1 0.9800 . ? C28_1 H28C_1 0.9800 . ? C29_1 H29A_1 0.9800 . ? C29_1 H29B_1 0.9800 . ? C29_1 H29C_1 0.9800 . ? C30_1 H30A_1 0.9800 . ? C30_1 H30B_1 0.9800 . ? C30_1 H30C_1 0.9800 . ? C31_1 C36_1 1.367(5) . ? C31_1 C32_1 1.375(5) . ? C32_1 C33_1 1.385(6) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.389(5) . ? C33_1 H33_1 0.9500 . ? C34_1 C35_1 1.380(5) . ? C34_1 C37_1 1.522(6) . ? C35_1 C36_1 1.385(5) . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? C37_1 C39_1 1.525(6) . ? C37_1 C38_1 1.532(6) . ? C37_1 C40_1 1.553(6) . ? C38_1 H38A_1 0.9800 . ? C38_1 H38B_1 0.9800 . ? C38_1 H38C_1 0.9800 . ? C39_1 H39A_1 0.9800 . ? C39_1 H39B_1 0.9800 . ? C39_1 H39C_1 0.9800 . ? C40_1 H40A_1 0.9800 . ? C40_1 H40B_1 0.9800 . ? C40_1 H40C_1 0.9800 . ? C41_1 C42_1 1.524(7) . ? C41_1 H41A_1 0.9900 . ? C41_1 H41B_1 0.9900 . ? C42_1 C43_1 1.516(7) . ? C42_1 H42A_1 0.9900 . ? C42_1 H42B_1 0.9900 . ? C43_1 C44_1 1.566(8) . ? C43_1 H43A_1 0.9900 . ? C43_1 H43B_1 0.9900 . ? C44_1 C45_1 1.525(8) . ? C44_1 H44A_1 0.9900 . ? C44_1 H44B_1 0.9900 . ? C45_1 C46_1 1.524(8) . ? C45_1 H45A_1 0.9900 . ? C45_1 H45B_1 0.9900 . ? C46_1 C47_1 1.524(9) . ? C46_1 H46A_1 0.9900 . ? C46_1 H46B_1 0.9900 . ? C47_1 C48_1 1.488(8) . ? C47_1 H47A_1 0.9900 . ? C47_1 H47B_1 0.9900 . ? C48_1 C49_1 1.518(9) . ? C48_1 H48A_1 0.9900 . ? C48_1 H48B_1 0.9900 . ? C49_1 C50_1 1.481(9) . ? C49_1 H49A_1 0.9900 . ? C49_1 H49B_1 0.9900 . ? C50_1 H50A_1 0.9800 . ? C50_1 H50B_1 0.9800 . ? C50_1 H50C_1 0.9800 . ? C27A_1 C29A_1 1.501(16) . ? C27A_1 C30A_1 1.522(15) . ? C27A_1 C28A_1 1.529(16) . ? C28A_1 H28D_1 0.9800 . ? C28A_1 H28E_1 0.9800 . ? C28A_1 H28F_1 0.9800 . ? C29A_1 H29D_1 0.9800 . ? C29A_1 H29E_1 0.9800 . ? C29A_1 H29F_1 0.9800 . ? C30A_1 H30D_1 0.9800 . ? C30A_1 H30E_1 0.9800 . ? C30A_1 H30F_1 0.9800 . ? C41A_1 C42A_1 1.512(9) . ? C41A_1 H41C_1 0.9900 . ? C41A_1 H41D_1 0.9900 . ? C42A_1 C43A_1 1.480(10) . ? C42A_1 H42C_1 0.9900 . ? C42A_1 H42D_1 0.9900 . ? C43A_1 C44A_1 1.558(11) . ? C43A_1 H43C_1 0.9900 . ? C43A_1 H43D_1 0.9900 . ? C44A_1 C45A_1 1.512(11) . ? C44A_1 H44C_1 0.9900 . ? C44A_1 H44D_1 0.9900 . ? C45A_1 C46A_1 1.515(12) . ? C45A_1 H45C_1 0.9900 . ? C45A_1 H45D_1 0.9900 . ? C46A_1 C47A_1 1.520(11) . ? C46A_1 H46C_1 0.9900 . ? C46A_1 H46D_1 0.9900 . ? C47A_1 C48A_1 1.497(12) . ? C47A_1 H47C_1 0.9900 . ? C47A_1 H47D_1 0.9900 . ? C48A_1 C49A_1 1.532(11) . ? C48A_1 H48C_1 0.9900 . ? C48A_1 H48D_1 0.9900 . ? C49A_1 C50A_1 1.481(13) . ? C49A_1 H49C_1 0.9900 . ? C49A_1 H49D_1 0.9900 . ? C50A_1 H50D_1 0.9800 . ? C50A_1 H50E_1 0.9800 . ? C50A_1 H50F_1 0.9800 . ? C1_2 C2_2 1.374(8) . ? C1_2 C20_2 1.404(6) . ? C1_2 H1_2 0.9500 . ? C2_2 C3_2 1.367(8) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.416(7) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.407(7) . ? C4_2 C6_2 1.456(8) . ? C5_2 C20_2 1.432(6) . ? C5_2 C9_2 1.454(6) . ? C6_2 C7_2 1.353(7) . ? C6_2 H6_2 0.9500 . ? C7_2 C8_2 1.376(7) . ? C7_2 H7_2 0.9500 . ? C8_2 C9_2 1.396(6) . ? C8_2 H8_2 0.9500 . ? C9_2 C10_2 1.430(6) . ? C10_2 C12_2 1.403(5) . ? C10_2 C11_2 1.424(5) . ? C11_2 C15_2 1.438(6) . ? C11_2 C19_2 1.444(5) . ? C12_2 C13_2 1.384(6) . ? C12_2 H12_2 0.9500 . ? C13_2 C14_2 1.346(6) . ? C13_2 H13_2 0.9500 . ? C14_2 C15_2 1.398(6) . ? C14_2 H14_2 0.9500 . ? C15_2 C16_2 1.420(6) . ? C16_2 C17_2 1.312(6) . ? C16_2 H16_2 0.9500 . ? C17_2 C18_2 1.371(7) . ? C17_2 H17_2 0.9500 . ? C18_2 C19_2 1.391(6) . ? C18_2 H18_2 0.9500 . ? C19_2 C20_2 1.437(6) . ? 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 C11_1 C1_1 C2_1 C3_1 0.2(5) 3_666 . . . ? C11_1 C1_1 C2_1 C13_1 179.3(3) 3_666 . . . ? C1_1 C2_1 C3_1 C4_1 -0.3(4) . . . . ? C13_1 C2_1 C3_1 C4_1 -179.4(3) . . . . ? C1_1 C2_1 C3_1 C5_1 179.4(3) . . . . ? C13_1 C2_1 C3_1 C5_1 0.3(4) . . . . ? C5_1 C3_1 C4_1 C12_1 -179.7(2) . . . 3_666 ? C2_1 C3_1 C4_1 C12_1 0.0(4) . . . 3_666 ? C5_1 C3_1 C4_1 C8_1 0.8(4) . . . . ? C2_1 C3_1 C4_1 C8_1 -179.4(2) . . . . ? C4_1 C3_1 C5_1 C6_1 -0.7(4) . . . . ? C2_1 C3_1 C5_1 C6_1 179.6(3) . . . . ? C4_1 C3_1 C5_1 C14_1 -180.0(3) . . . . ? C2_1 C3_1 C5_1 C14_1 0.3(4) . . . . ? C3_1 C5_1 C6_1 C7_1 0.6(4) . . . . ? C14_1 C5_1 C6_1 C7_1 179.8(3) . . . . ? C5_1 C6_1 C7_1 C8_1 -0.5(4) . . . . ? C5_1 C6_1 C7_1 C9_1 -179.9(3) . . . . ? C6_1 C7_1 C8_1 C4_1 0.6(4) . . . . ? C9_1 C7_1 C8_1 C4_1 -180.0(3) . . . . ? C6_1 C7_1 C8_1 C12_1 179.4(3) . . . . ? C9_1 C7_1 C8_1 C12_1 -1.2(4) . . . . ? C3_1 C4_1 C8_1 C7_1 -0.8(4) . . . . ? C12_1 C4_1 C8_1 C7_1 179.7(2) 3_666 . . . ? C3_1 C4_1 C8_1 C12_1 -179.6(3) . . . . ? C12_1 C4_1 C8_1 C12_1 0.9(5) 3_666 . . . ? C8_1 C7_1 C9_1 C10_1 1.0(5) . . . . ? C6_1 C7_1 C9_1 C10_1 -179.7(3) . . . . ? C8_1 C7_1 C9_1 C41A_1 -169.9(5) . . . . ? C6_1 C7_1 C9_1 C41A_1 9.4(6) . . . . ? C7_1 C9_1 C10_1 C11_1 -0.6(5) . . . . ? C41A_1 C9_1 C10_1 C11_1 170.4(5) . . . . ? C7_1 C9_1 C10_1 C41_1 172.0(3) . . . . ? C9_1 C10_1 C11_1 C12_1 0.5(5) . . . . ? C41_1 C10_1 C11_1 C12_1 -172.0(3) . . . . ? C9_1 C10_1 C11_1 C1_1 -180.0(3) . . . 3_666 ? C41_1 C10_1 C11_1 C1_1 7.5(5) . . . 3_666 ? C1_1 C11_1 C12_1 C4_1 0.6(4) 3_666 . . 3_666 ? C10_1 C11_1 C12_1 C4_1 -179.9(3) . . . 3_666 ? C1_1 C11_1 C12_1 C8_1 179.7(3) 3_666 . . . ? C10_1 C11_1 C12_1 C8_1 -0.8(4) . . . . ? C7_1 C8_1 C12_1 C11_1 1.1(4) . . . . ? C4_1 C8_1 C12_1 C11_1 179.9(2) . . . . ? C7_1 C8_1 C12_1 C4_1 -179.7(2) . . . 3_666 ? C4_1 C8_1 C12_1 C4_1 -0.9(5) . . . 3_666 ? C14_1 N1_1 C13_1 O1_1 -179.7(3) . . . . ? C15_1 N1_1 C13_1 O1_1 -1.2(4) . . . . ? C14_1 N1_1 C13_1 C2_1 0.6(4) . . . . ? C15_1 N1_1 C13_1 C2_1 179.1(3) . . . . ? C1_1 C2_1 C13_1 O1_1 0.5(5) . . . . ? C3_1 C2_1 C13_1 O1_1 179.5(3) . . . . ? C1_1 C2_1 C13_1 N1_1 -179.8(3) . . . . ? C3_1 C2_1 C13_1 N1_1 -0.8(4) . . . . ? C13_1 N1_1 C14_1 O2_1 -179.4(3) . . . . ? C15_1 N1_1 C14_1 O2_1 2.2(4) . . . . ? C13_1 N1_1 C14_1 C5_1 0.0(4) . . . . ? C15_1 N1_1 C14_1 C5_1 -178.5(3) . . . . ? C6_1 C5_1 C14_1 O2_1 -0.4(4) . . . . ? C3_1 C5_1 C14_1 O2_1 178.9(3) . . . . ? C6_1 C5_1 C14_1 N1_1 -179.7(3) . . . . ? C3_1 C5_1 C14_1 N1_1 -0.5(4) . . . . ? C13_1 N1_1 C15_1 C20_1 -96.1(3) . . . . ? C14_1 N1_1 C15_1 C20_1 82.6(4) . . . . ? C13_1 N1_1 C15_1 C16_1 79.3(4) . . . . ? C14_1 N1_1 C15_1 C16_1 -102.1(3) . . . . ? C20_1 C15_1 C16_1 C17_1 1.6(5) . . . . ? N1_1 C15_1 C16_1 C17_1 -173.5(3) . . . . ? C20_1 C15_1 C16_1 C21_1 -176.8(3) . . . . ? N1_1 C15_1 C16_1 C21_1 8.1(5) . . . . ? C15_1 C16_1 C17_1 C18_1 -1.7(5) . . . . ? C21_1 C16_1 C17_1 C18_1 176.7(3) . . . . ? C16_1 C17_1 C18_1 C19_1 0.3(6) . . . . ? C17_1 C18_1 C19_1 C20_1 1.2(6) . . . . ? C16_1 C15_1 C20_1 C19_1 -0.2(5) . . . . ? N1_1 C15_1 C20_1 C19_1 175.0(3) . . . . ? C16_1 C15_1 C20_1 C31_1 -177.0(3) . . . . ? N1_1 C15_1 C20_1 C31_1 -1.9(5) . . . . ? C18_1 C19_1 C20_1 C15_1 -1.3(5) . . . . ? C18_1 C19_1 C20_1 C31_1 175.6(4) . . . . ? C17_1 C16_1 C21_1 C22_1 -110.9(4) . . . . ? C15_1 C16_1 C21_1 C22_1 67.5(4) . . . . ? C17_1 C16_1 C21_1 C26_1 66.7(4) . . . . ? C15_1 C16_1 C21_1 C26_1 -114.9(4) . . . . ? C26_1 C21_1 C22_1 C23_1 -2.9(5) . . . . ? C16_1 C21_1 C22_1 C23_1 174.8(3) . . . . ? C21_1 C22_1 C23_1 C24_1 1.8(5) . . . . ? C22_1 C23_1 C24_1 C25_1 -0.2(5) . . . . ? C22_1 C23_1 C24_1 C27A_1 -165.0(9) . . . . ? C22_1 C23_1 C24_1 C27_1 -177.8(4) . . . . ? C23_1 C24_1 C25_1 C26_1 -0.3(5) . . . . ? C27A_1 C24_1 C25_1 C26_1 168.7(7) . . . . ? C27_1 C24_1 C25_1 C26_1 177.1(4) . . . . ? C24_1 C25_1 C26_1 C21_1 -0.8(5) . . . . ? C22_1 C21_1 C26_1 C25_1 2.4(5) . . . . ? C16_1 C21_1 C26_1 C25_1 -175.3(3) . . . . ? C25_1 C24_1 C27_1 C29_1 11.3(8) . . . . ? C23_1 C24_1 C27_1 C29_1 -171.3(5) . . . . ? C25_1 C24_1 C27_1 C30_1 -109.4(6) . . . . ? C23_1 C24_1 C27_1 C30_1 68.0(6) . . . . ? C25_1 C24_1 C27_1 C28_1 131.4(6) . . . . ? C23_1 C24_1 C27_1 C28_1 -51.2(7) . . . . ? C15_1 C20_1 C31_1 C36_1 83.5(4) . . . . ? C19_1 C20_1 C31_1 C36_1 -93.3(4) . . . . ? C15_1 C20_1 C31_1 C32_1 -100.1(4) . . . . ? C19_1 C20_1 C31_1 C32_1 83.1(4) . . . . ? C36_1 C31_1 C32_1 C33_1 3.6(5) . . . . ? C20_1 C31_1 C32_1 C33_1 -172.9(3) . . . . ? C31_1 C32_1 C33_1 C34_1 -1.7(6) . . . . ? C32_1 C33_1 C34_1 C35_1 -0.8(6) . . . . ? C32_1 C33_1 C34_1 C37_1 176.5(4) . . . . ? C33_1 C34_1 C35_1 C36_1 1.2(5) . . . . ? C37_1 C34_1 C35_1 C36_1 -176.0(3) . . . . ? C32_1 C31_1 C36_1 C35_1 -3.1(5) . . . . ? C20_1 C31_1 C36_1 C35_1 173.4(3) . . . . ? C34_1 C35_1 C36_1 C31_1 0.7(5) . . . . ? C35_1 C34_1 C37_1 C39_1 -126.3(4) . . . . ? C33_1 C34_1 C37_1 C39_1 56.5(5) . . . . ? C35_1 C34_1 C37_1 C38_1 -6.0(5) . . . . ? C33_1 C34_1 C37_1 C38_1 176.9(4) . . . . ? C35_1 C34_1 C37_1 C40_1 114.2(4) . . . . ? C33_1 C34_1 C37_1 C40_1 -62.9(5) . . . . ? C9_1 C10_1 C41_1 C42_1 0.5(6) . . . . ? C11_1 C10_1 C41_1 C42_1 173.0(4) . . . . ? C10_1 C41_1 C42_1 C43_1 -179.0(4) . . . . ? C41_1 C42_1 C43_1 C44_1 -179.9(5) . . . . ? C42_1 C43_1 C44_1 C45_1 172.9(6) . . . . ? C43_1 C44_1 C45_1 C46_1 -177.7(6) . . . . ? C44_1 C45_1 C46_1 C47_1 175.7(7) . . . . ? C45_1 C46_1 C47_1 C48_1 179.7(7) . . . . ? C46_1 C47_1 C48_1 C49_1 177.3(9) . . . . ? C47_1 C48_1 C49_1 C50_1 179.1(9) . . . . ? C25_1 C24_1 C27A_1 C29A_1 66.0(13) . . . . ? C23_1 C24_1 C27A_1 C29A_1 -128.1(12) . . . . ? C25_1 C24_1 C27A_1 C30A_1 -176.1(9) . . . . ? C23_1 C24_1 C27A_1 C30A_1 -10.1(15) . . . . ? C25_1 C24_1 C27A_1 C28A_1 -61.1(13) . . . . ? C23_1 C24_1 C27A_1 C28A_1 104.8(13) . . . . ? C10_1 C9_1 C41A_1 C42A_1 5.3(10) . . . . ? C7_1 C9_1 C41A_1 C42A_1 176.5(6) . . . . ? C9_1 C41A_1 C42A_1 C43A_1 68.2(11) . . . . ? C41A_1 C42A_1 C43A_1 C44A_1 -178.9(9) . . . . ? C42A_1 C43A_1 C44A_1 C45A_1 -76.7(15) . . . . ? C43A_1 C44A_1 C45A_1 C46A_1 -174.4(10) . . . . ? C44A_1 C45A_1 C46A_1 C47A_1 175.4(13) . . . . ? C45A_1 C46A_1 C47A_1 C48A_1 179.9(13) . . . . ? C46A_1 C47A_1 C48A_1 C49A_1 -179.2(14) . . . . ? C47A_1 C48A_1 C49A_1 C50A_1 176.5(17) . . . . ? C20_2 C1_2 C2_2 C3_2 1.4(6) . . . . ? C1_2 C2_2 C3_2 C4_2 -0.4(7) . . . . ? C2_2 C3_2 C4_2 C5_2 -0.1(6) . . . . ? C2_2 C3_2 C4_2 C6_2 179.8(4) . . . . ? C3_2 C4_2 C5_2 C20_2 -0.4(6) . . . . ? C6_2 C4_2 C5_2 C20_2 179.8(3) . . . . ? C3_2 C4_2 C5_2 C9_2 -179.9(3) . . . . ? C6_2 C4_2 C5_2 C9_2 0.3(6) . . . . ? C5_2 C4_2 C6_2 C7_2 -0.1(6) . . . . ? C3_2 C4_2 C6_2 C7_2 -179.9(4) . . . . ? C4_2 C6_2 C7_2 C8_2 0.1(7) . . . . ? C6_2 C7_2 C8_2 C9_2 -0.4(7) . . . . ? C7_2 C8_2 C9_2 C10_2 -178.3(4) . . . . ? C7_2 C8_2 C9_2 C5_2 0.5(6) . . . . ? C4_2 C5_2 C9_2 C8_2 -0.5(5) . . . . ? C20_2 C5_2 C9_2 C8_2 180.0(3) . . . . ? C4_2 C5_2 C9_2 C10_2 178.4(3) . . . . ? C20_2 C5_2 C9_2 C10_2 -1.1(5) . . . . ? C8_2 C9_2 C10_2 C12_2 -0.1(5) . . . . ? C5_2 C9_2 C10_2 C12_2 -178.9(3) . . . . ? C8_2 C9_2 C10_2 C11_2 178.3(3) . . . . ? C5_2 C9_2 C10_2 C11_2 -0.6(5) . . . . ? C12_2 C10_2 C11_2 C15_2 -0.1(5) . . . . ? C9_2 C10_2 C11_2 C15_2 -178.5(3) . . . . ? C12_2 C10_2 C11_2 C19_2 -179.9(3) . . . . ? C9_2 C10_2 C11_2 C19_2 1.6(5) . . . . ? C11_2 C10_2 C12_2 C13_2 -0.4(5) . . . . ? C9_2 C10_2 C12_2 C13_2 178.0(3) . . . . ? C10_2 C12_2 C13_2 C14_2 0.3(6) . . . . ? C12_2 C13_2 C14_2 C15_2 0.2(6) . . . . ? C13_2 C14_2 C15_2 C16_2 -179.4(4) . . . . ? C13_2 C14_2 C15_2 C11_2 -0.6(6) . . . . ? C10_2 C11_2 C15_2 C14_2 0.6(5) . . . . ? C19_2 C11_2 C15_2 C14_2 -179.6(3) . . . . ? C10_2 C11_2 C15_2 C16_2 179.4(3) . . . . ? C19_2 C11_2 C15_2 C16_2 -0.7(5) . . . . ? C14_2 C15_2 C16_2 C17_2 179.3(4) . . . . ? C11_2 C15_2 C16_2 C17_2 0.6(6) . . . . ? C15_2 C16_2 C17_2 C18_2 -0.1(6) . . . . ? C16_2 C17_2 C18_2 C19_2 -0.2(6) . . . . ? C17_2 C18_2 C19_2 C20_2 -178.7(3) . . . . ? C17_2 C18_2 C19_2 C11_2 0.0(5) . . . . ? C10_2 C11_2 C19_2 C18_2 -179.7(3) . . . . ? C15_2 C11_2 C19_2 C18_2 0.5(5) . . . . ? C10_2 C11_2 C19_2 C20_2 -0.9(5) . . . . ? C15_2 C11_2 C19_2 C20_2 179.2(3) . . . . ? C2_2 C1_2 C20_2 C5_2 -1.7(5) . . . . ? C2_2 C1_2 C20_2 C19_2 177.2(3) . . . . ? C4_2 C5_2 C20_2 C1_2 1.2(5) . . . . ? C9_2 C5_2 C20_2 C1_2 -179.3(3) . . . . ? C4_2 C5_2 C20_2 C19_2 -177.7(3) . . . . ? C9_2 C5_2 C20_2 C19_2 1.8(5) . . . . ? C18_2 C19_2 C20_2 C1_2 -1.0(5) . . . . ? C11_2 C19_2 C20_2 C1_2 -179.7(3) . . . . ? C18_2 C19_2 C20_2 C5_2 177.9(3) . . . . ? C11_2 C19_2 C20_2 C5_2 -0.8(5) . . . . ?