#------------------------------------------------------------------------------ #$Date: 2019-11-17 08:52:39 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229918.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_7229918 loop_ _publ_author_name 'Alimi, Lukman O.' 'Lama, Prem' 'Smith, Vincent J.' 'Barbour, Leonard J.' _publ_section_title ; Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range ; _journal_issue 5 _journal_name_full CrystEngComm _journal_page_first 631 _journal_paper_doi 10.1039/C7CE01848G _journal_volume 20 _journal_year 2018 _chemical_formula_sum 'C25 H26 N6' _chemical_formula_weight 410.52 _chemical_name_common ABN.2DMABN _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-06-09 deposited with the CCDC. 2018-01-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.2780(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.7836(2) _cell_length_b 25.4438(8) _cell_length_c 19.1399(6) _cell_measurement_reflns_used 9849 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 25.19 _cell_measurement_theta_min 2.30 _cell_volume 4617.4(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 220(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0788 _diffrn_reflns_av_unetI/netI 0.0361 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 162781 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.293 _diffrn_reflns_theta_min 1.359 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_T_max 0.9919 _exptl_absorpt_correction_T_min 0.9762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.181 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.331 _exptl_crystal_size_mid 0.238 _exptl_crystal_size_min 0.112 _refine_diff_density_max 0.182 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11444 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.1359 _refine_ls_R_factor_gt 0.0639 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.8786P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1606 _refine_ls_wR_factor_ref 0.2171 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6046 _reflns_number_total 11444 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 220K _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7229912--7229922.cif. ; _cod_database_code 7229918 _shelx_shelxl_version_number 2016/6 _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 0.976 _shelx_estimated_absorpt_t_max 0.992 _shelx_res_file ; TITL C:\Users\lukman\Desktop\220K\220K_a.res in P2(1)/n C:\Users\lukman\Desktop\220K\220K_a.res created by SHELXL-2016/6 at 13:35:59 on 03-Mar-2017 CELL 0.71073 9.7836 25.4438 19.1399 90.000 104.278 90.000 ZERR 8.0000 0.0002 0.0008 0.0006 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N UNIT 200 208 48 BOND $H CONF OMIT -1 12 2 OMIT -1 8 2 OMIT 1 0 1 OMIT 0 21 7 OMIT 1 4 6 OMIT 0 0 14 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.331 0.238 0.112 TEMP -53 L.S. 10 WGHT 0.070000 2.878600 FVAR 0.39514 N1 3 0.740766 0.954109 0.510853 11.00000 0.06082 0.06599 = 0.05045 -0.00094 0.01712 -0.01154 N2 3 0.080555 0.872354 0.502698 11.00000 0.05759 0.08911 = 0.06485 0.00322 0.01060 -0.00845 N3 3 -0.025852 0.747764 0.510906 11.00000 0.03915 0.09112 = 0.07528 -0.00353 0.01756 0.00208 AFIX 93 H3D 2 0.015968 0.718124 0.506989 11.00000 -1.20000 H3E 2 0.020742 0.777136 0.513813 11.00000 -1.20000 AFIX 0 N4 3 -0.712459 0.750063 0.513846 11.00000 0.04647 0.10181 = 0.10494 -0.01116 0.02798 -0.00426 N5 3 0.737855 0.547717 0.497278 11.00000 0.05519 0.06226 = 0.04742 0.00305 0.00805 0.01020 N6 3 0.079662 0.625762 0.499959 11.00000 0.06794 0.07561 = 0.10782 0.00517 0.03602 0.00612 N7 3 0.012038 0.705459 0.760800 11.00000 0.06510 0.06521 = 0.04495 0.00197 0.01118 0.01221 N8 3 0.668651 0.626950 0.756845 11.00000 0.06217 0.08798 = 0.10583 0.00327 0.01652 0.00587 N9 3 0.777135 0.505667 0.745847 11.00000 0.04005 0.09651 = 0.07135 0.00862 0.01921 0.00293 AFIX 93 H9E 2 0.734767 0.535496 0.747803 11.00000 -1.20000 H9D 2 0.730572 0.476349 0.743858 11.00000 -1.20000 AFIX 0 N10 3 1.466501 0.502042 0.748379 11.00000 0.04372 0.10098 = 0.09579 0.00092 0.01919 0.00107 N11 3 0.011609 0.300021 0.737951 11.00000 0.05356 0.06207 = 0.05332 0.00383 0.01444 -0.00845 N12 3 0.676403 0.380360 0.753448 11.00000 0.05670 0.07816 = 0.07568 0.00443 0.01870 -0.00331 C1 1 0.606681 0.938892 0.508787 11.00000 0.05639 0.03387 = 0.04470 0.00134 0.01430 -0.00123 C2 1 0.558815 0.933977 0.572165 11.00000 0.05825 0.04271 = 0.04066 -0.00158 0.00925 -0.00287 AFIX 43 H2 2 0.619966 0.942210 0.616949 11.00000 -1.20000 AFIX 0 C3 1 0.423925 0.917307 0.569378 11.00000 0.05978 0.04470 = 0.04102 -0.00142 0.01457 0.00057 AFIX 43 H3 2 0.394179 0.914449 0.612323 11.00000 -1.20000 AFIX 0 C4 1 0.330459 0.904566 0.503971 11.00000 0.05030 0.04331 = 0.04770 0.00122 0.00976 0.00169 C5 1 0.375702 0.910076 0.440891 11.00000 0.06047 0.05009 = 0.04154 -0.00127 0.00534 0.00012 AFIX 43 H5 2 0.313507 0.902125 0.396294 11.00000 -1.20000 AFIX 0 C6 1 0.509864 0.926957 0.442878 11.00000 0.06605 0.04485 = 0.04112 0.00095 0.01531 -0.00046 AFIX 43 H6 2 0.537770 0.930637 0.399524 11.00000 -1.20000 AFIX 0 C7 1 0.191510 0.886677 0.502728 11.00000 0.05634 0.05591 = 0.04852 0.00012 0.00832 0.00175 C8 1 0.788264 0.960299 0.445264 11.00000 0.07117 0.07516 = 0.06670 0.00018 0.03245 -0.00537 AFIX 137 H8A 2 0.780510 0.926948 0.420038 11.00000 -1.50000 H8B 2 0.885822 0.971777 0.457315 11.00000 -1.50000 H8C 2 0.730221 0.986312 0.414582 11.00000 -1.50000 AFIX 0 C9 1 0.841767 0.965165 0.578516 11.00000 0.05788 0.08045 = 0.06581 0.00280 0.01185 -0.00980 AFIX 137 H9A 2 0.811936 0.996053 0.600523 11.00000 -1.50000 H9B 2 0.933795 0.971490 0.569637 11.00000 -1.50000 H9C 2 0.847154 0.935348 0.610663 11.00000 -1.50000 AFIX 0 C10 1 -0.164444 0.748184 0.512489 11.00000 0.03589 0.06125 = 0.03668 0.00102 0.00827 0.00090 C11 1 -0.233001 0.795663 0.519400 11.00000 0.04714 0.04554 = 0.04624 -0.00016 0.01126 -0.00967 AFIX 43 H11 2 -0.182842 0.827463 0.522985 11.00000 -1.20000 AFIX 0 C12 1 -0.372646 0.796149 0.520980 11.00000 0.04655 0.03746 = 0.04840 -0.00034 0.01354 0.00347 AFIX 43 H12 2 -0.417183 0.828198 0.525856 11.00000 -1.20000 AFIX 0 C13 1 -0.448504 0.749367 0.515388 11.00000 0.03867 0.04376 = 0.04043 -0.00100 0.01285 -0.00139 C14 1 -0.380706 0.702188 0.509296 11.00000 0.04853 0.03687 = 0.04644 -0.00220 0.01264 -0.00495 AFIX 43 H14 2 -0.430938 0.670424 0.506101 11.00000 -1.20000 AFIX 0 C15 1 -0.241019 0.701546 0.507902 11.00000 0.04758 0.04545 = 0.04517 -0.00111 0.01025 0.00906 AFIX 43 H15 2 -0.196581 0.669336 0.503813 11.00000 -1.20000 AFIX 0 C16 1 -0.595122 0.749883 0.514578 11.00000 0.04453 0.05784 = 0.05815 -0.00446 0.01536 -0.00139 C17 1 0.602598 0.560441 0.497679 11.00000 0.05593 0.03218 = 0.04323 0.00260 0.01078 0.00050 C18 1 0.499537 0.569654 0.432788 11.00000 0.05593 0.04188 = 0.04139 0.00301 0.01078 0.00036 AFIX 43 H18 2 0.522780 0.564903 0.388395 11.00000 -1.20000 AFIX 0 C19 1 0.366130 0.585428 0.433789 11.00000 0.05384 0.04692 = 0.04862 0.00294 0.00760 -0.00134 AFIX 43 H19 2 0.299497 0.591749 0.390007 11.00000 -1.20000 AFIX 0 C20 1 0.327473 0.592270 0.498626 11.00000 0.05662 0.03948 = 0.06064 0.00092 0.01885 -0.00263 C21 1 0.426769 0.580922 0.562747 11.00000 0.07190 0.04161 = 0.04873 -0.00036 0.02121 0.00268 AFIX 43 H21 2 0.401297 0.583776 0.606848 11.00000 -1.20000 AFIX 0 C22 1 0.560714 0.565698 0.562387 11.00000 0.06908 0.04014 = 0.04283 0.00135 0.00938 0.00344 AFIX 43 H22 2 0.626001 0.558617 0.606359 11.00000 -1.20000 AFIX 0 C23 1 0.189634 0.610587 0.499572 11.00000 0.06144 0.05505 = 0.07239 0.00103 0.02432 -0.00183 C24 1 0.844157 0.540534 0.564587 11.00000 0.06071 0.08583 = 0.05866 0.01123 0.00221 0.00770 AFIX 137 H24A 2 0.846284 0.571246 0.594863 11.00000 -1.50000 H24B 2 0.935802 0.535847 0.554494 11.00000 -1.50000 H24C 2 0.821307 0.509717 0.589311 11.00000 -1.50000 AFIX 0 C25 1 0.781773 0.538648 0.431535 11.00000 0.06063 0.06842 = 0.05727 0.00772 0.01851 0.01078 AFIX 137 H25A 2 0.727503 0.509903 0.405059 11.00000 -1.50000 H25B 2 0.881241 0.529754 0.443221 11.00000 -1.50000 H25C 2 0.766056 0.570198 0.402191 11.00000 -1.50000 AFIX 0 C26 1 0.145816 0.692049 0.760064 11.00000 0.05927 0.03431 = 0.04035 -0.00036 0.00582 0.00334 C27 1 0.247989 0.680882 0.824165 11.00000 0.07009 0.04402 = 0.04037 -0.00003 0.00664 0.00028 AFIX 43 H27 2 0.224384 0.684392 0.868660 11.00000 -1.20000 AFIX 0 C28 1 0.381311 0.664979 0.822980 11.00000 0.06293 0.04937 = 0.04689 0.00190 -0.00189 -0.00086 AFIX 43 H28 2 0.447249 0.657365 0.866543 11.00000 -1.20000 AFIX 0 C29 1 0.420118 0.659985 0.758289 11.00000 0.05694 0.04219 = 0.05997 -0.00163 0.00864 -0.00155 C30 1 0.322107 0.672881 0.694321 11.00000 0.06755 0.04231 = 0.04883 -0.00078 0.01312 0.00274 AFIX 43 H30 2 0.348199 0.670822 0.650308 11.00000 -1.20000 AFIX 0 C31 1 0.188449 0.688493 0.694824 11.00000 0.06808 0.04153 = 0.04048 -0.00070 0.00568 0.00586 AFIX 43 H31 2 0.124032 0.696978 0.651116 11.00000 -1.20000 AFIX 0 C32 1 0.558297 0.641706 0.757089 11.00000 0.05920 0.05834 = 0.07330 0.00186 0.00909 -0.00300 C33 1 -0.095067 0.713941 0.694396 11.00000 0.06500 0.08101 = 0.05972 0.00873 0.00511 0.01305 AFIX 137 H33A 2 -0.074183 0.745954 0.671529 11.00000 -1.50000 H33B 2 -0.186642 0.717109 0.705051 11.00000 -1.50000 H33C 2 -0.096016 0.684432 0.662193 11.00000 -1.50000 AFIX 0 C34 1 -0.028956 0.712995 0.827991 11.00000 0.07848 0.07837 = 0.05938 0.00238 0.02508 0.00608 AFIX 137 H34A 2 -0.015990 0.680406 0.855127 11.00000 -1.50000 H34B 2 -0.127311 0.723365 0.817710 11.00000 -1.50000 H34C 2 0.029032 0.740251 0.856048 11.00000 -1.50000 AFIX 0 C35 1 0.916464 0.504867 0.745901 11.00000 0.03544 0.06164 = 0.03573 0.00433 0.00967 0.00328 C36 1 0.985972 0.457321 0.741498 11.00000 0.04852 0.04761 = 0.04756 0.00307 0.01313 -0.00954 AFIX 43 H36 2 0.935974 0.425492 0.738075 11.00000 -1.20000 AFIX 0 C37 1 1.126508 0.456857 0.742142 11.00000 0.04835 0.03902 = 0.04573 0.00075 0.01405 0.00460 AFIX 43 H37 2 1.172264 0.424631 0.739977 11.00000 -1.20000 AFIX 0 C38 1 1.202000 0.503483 0.745960 11.00000 0.03719 0.04360 = 0.03885 -0.00026 0.01014 0.00058 C39 1 1.132872 0.550870 0.749358 11.00000 0.04539 0.03897 = 0.04941 -0.00263 0.01037 -0.00463 AFIX 43 H39 2 1.182806 0.582659 0.751871 11.00000 -1.20000 AFIX 0 C40 1 0.992470 0.551611 0.749074 11.00000 0.04850 0.04577 = 0.04755 -0.00120 0.01148 0.01115 AFIX 43 H40 2 0.947012 0.583929 0.751036 11.00000 -1.20000 AFIX 0 C41 1 1.348947 0.502747 0.747989 11.00000 0.04135 0.06115 = 0.05590 -0.00167 0.01291 -0.00041 C42 1 0.148027 0.313976 0.742121 11.00000 0.05038 0.03381 = 0.04838 0.00261 0.01449 0.00106 C43 1 0.197164 0.320719 0.679187 11.00000 0.05747 0.04492 = 0.04107 0.00046 0.01062 -0.00318 AFIX 43 H43 2 0.136004 0.314172 0.633817 11.00000 -1.20000 AFIX 0 C44 1 0.332594 0.336655 0.683381 11.00000 0.06095 0.04301 = 0.04364 0.00124 0.01784 -0.00139 AFIX 43 H44 2 0.363128 0.340541 0.640792 11.00000 -1.20000 AFIX 0 C45 1 0.425664 0.347182 0.749279 11.00000 0.05033 0.04251 = 0.04783 0.00168 0.01501 0.00149 C46 1 0.379592 0.339621 0.812364 11.00000 0.05546 0.04868 = 0.04239 0.00037 0.01045 0.00150 AFIX 43 H46 2 0.441830 0.345900 0.857516 11.00000 -1.20000 AFIX 0 C47 1 0.244588 0.323151 0.808790 11.00000 0.05894 0.04492 = 0.04401 0.00024 0.01712 -0.00005 AFIX 43 H47 2 0.215991 0.317890 0.851686 11.00000 -1.20000 AFIX 0 C48 1 0.565207 0.365673 0.752217 11.00000 0.05364 0.05383 = 0.05305 0.00100 0.01562 0.00150 C49 1 -0.038660 0.291685 0.802194 11.00000 0.05921 0.07065 = 0.06964 0.00332 0.02676 -0.00328 AFIX 137 H49A 2 0.013437 0.263025 0.829994 11.00000 -1.50000 H49B 2 -0.138242 0.282987 0.788529 11.00000 -1.50000 H49C 2 -0.024847 0.323459 0.831091 11.00000 -1.50000 AFIX 0 C50 1 -0.088390 0.291544 0.668877 11.00000 0.05822 0.08180 = 0.06749 0.00613 0.00640 -0.00872 AFIX 137 H50A 2 -0.086253 0.321361 0.637584 11.00000 -1.50000 H50B 2 -0.182519 0.287730 0.676205 11.00000 -1.50000 H50C 2 -0.063117 0.259885 0.646756 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\220K\220K_a.res in P2(1)/n REM R1 = 0.0639 for 6046 Fo > 4sig(Fo) and 0.1359 for all 11444 data REM 567 parameters refined using 0 restraints END WGHT 0.0678 2.9096 REM Highest difference peak 0.182, deepest hole -0.214, 1-sigma level 0.044 Q1 1 -0.1025 0.7596 0.8230 11.00000 0.05 0.18 Q2 1 0.8960 0.9382 0.4585 11.00000 0.05 0.18 Q3 1 0.6038 0.5410 0.7590 11.00000 0.05 0.18 Q4 1 0.8868 0.6398 0.7223 11.00000 0.05 0.17 Q5 1 -0.1546 0.7606 0.7014 11.00000 0.05 0.16 Q6 1 0.5250 0.8806 0.4815 11.00000 0.05 0.15 Q7 1 0.4074 0.6809 0.6424 11.00000 0.05 0.15 Q8 1 1.2570 0.4994 0.7571 11.00000 0.05 0.15 Q9 1 -0.7836 0.6987 0.5382 11.00000 0.05 0.15 Q10 1 0.8851 0.5642 0.4385 11.00000 0.05 0.15 ; _shelx_res_checksum 49261 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp N1 N 0.7408(2) 0.95411(9) 0.51085(11) 0.0585(6) Uani 1 1 d . . N2 N 0.0806(3) 0.87235(11) 0.50270(13) 0.0713(7) Uani 1 1 d . . N3 N -0.0259(2) 0.74776(10) 0.51091(13) 0.0679(7) Uani 1 1 d . . H3D H 0.015968 0.718124 0.506989 0.081 Uiso 1 1 calc R U H3E H 0.020742 0.777136 0.513813 0.081 Uiso 1 1 calc R U N4 N -0.7125(3) 0.75006(11) 0.51385(16) 0.0828(8) Uani 1 1 d . . N5 N 0.7379(2) 0.54772(9) 0.49728(11) 0.0558(5) Uani 1 1 d . . N6 N 0.0797(3) 0.62576(11) 0.49996(16) 0.0813(8) Uani 1 1 d . . N7 N 0.0120(2) 0.70546(9) 0.76080(11) 0.0588(6) Uani 1 1 d . . N8 N 0.6687(3) 0.62695(12) 0.75685(16) 0.0861(8) Uani 1 1 d . . N9 N 0.7771(2) 0.50567(10) 0.74585(12) 0.0683(7) Uani 1 1 d . . H9E H 0.734767 0.535496 0.747803 0.082 Uiso 1 1 calc R U H9D H 0.730572 0.476349 0.743858 0.082 Uiso 1 1 calc R U N10 N 1.4665(2) 0.50204(11) 0.74838(15) 0.0798(8) Uani 1 1 d . . N11 N 0.0116(2) 0.30002(9) 0.73795(11) 0.0561(5) Uani 1 1 d . . N12 N 0.6764(2) 0.38036(10) 0.75345(13) 0.0698(6) Uani 1 1 d . . C1 C 0.6067(3) 0.93889(8) 0.50879(12) 0.0447(5) Uani 1 1 d . . C2 C 0.5588(3) 0.93398(9) 0.57217(12) 0.0477(5) Uani 1 1 d . . H2 H 0.619966 0.942210 0.616949 0.057 Uiso 1 1 calc R U C3 C 0.4239(3) 0.91731(9) 0.56938(12) 0.0481(6) Uani 1 1 d . . H3 H 0.394179 0.914449 0.612323 0.058 Uiso 1 1 calc R U C4 C 0.3305(2) 0.90457(9) 0.50397(12) 0.0475(5) Uani 1 1 d . . C5 C 0.3757(3) 0.91008(10) 0.44089(13) 0.0520(6) Uani 1 1 d . . H5 H 0.313507 0.902125 0.396294 0.062 Uiso 1 1 calc R U C6 C 0.5099(3) 0.92696(9) 0.44288(12) 0.0503(6) Uani 1 1 d . . H6 H 0.537770 0.930637 0.399524 0.060 Uiso 1 1 calc R U C7 C 0.1915(3) 0.88668(11) 0.50273(13) 0.0544(6) Uani 1 1 d . . C8 C 0.7883(3) 0.96030(12) 0.44526(15) 0.0683(8) Uani 1 1 d . . H8A H 0.780510 0.926948 0.420038 0.102 Uiso 1 1 calc R U H8B H 0.885822 0.971777 0.457315 0.102 Uiso 1 1 calc R U H8C H 0.730221 0.986312 0.414582 0.102 Uiso 1 1 calc R U C9 C 0.8418(3) 0.96516(13) 0.57852(15) 0.0686(8) Uani 1 1 d . . H9A H 0.811936 0.996053 0.600523 0.103 Uiso 1 1 calc R U H9B H 0.933795 0.971490 0.569637 0.103 Uiso 1 1 calc R U H9C H 0.847154 0.935348 0.610663 0.103 Uiso 1 1 calc R U C10 C -0.1644(2) 0.74818(10) 0.51249(12) 0.0447(5) Uani 1 1 d . . C11 C -0.2330(2) 0.79566(9) 0.51940(12) 0.0464(5) Uani 1 1 d . . H11 H -0.182842 0.827463 0.522985 0.056 Uiso 1 1 calc R U C12 C -0.3726(2) 0.79615(9) 0.52098(12) 0.0438(5) Uani 1 1 d . . H12 H -0.417183 0.828198 0.525856 0.053 Uiso 1 1 calc R U C13 C -0.4485(2) 0.74937(9) 0.51539(11) 0.0404(5) Uani 1 1 d . . C14 C -0.3807(2) 0.70219(9) 0.50930(12) 0.0438(5) Uani 1 1 d . . H14 H -0.430938 0.670424 0.506101 0.053 Uiso 1 1 calc R U C15 C -0.2410(2) 0.70155(10) 0.50790(12) 0.0463(5) Uani 1 1 d . . H15 H -0.196581 0.669336 0.503813 0.056 Uiso 1 1 calc R U C16 C -0.5951(3) 0.74988(10) 0.51458(14) 0.0530(6) Uani 1 1 d . . C17 C 0.6026(2) 0.56044(8) 0.49768(12) 0.0440(5) Uani 1 1 d . . C18 C 0.4995(2) 0.56965(9) 0.43279(12) 0.0466(5) Uani 1 1 d . . H18 H 0.522780 0.564903 0.388395 0.056 Uiso 1 1 calc R U C19 C 0.3661(3) 0.58543(9) 0.43379(13) 0.0507(6) Uani 1 1 d . . H19 H 0.299497 0.591749 0.390007 0.061 Uiso 1 1 calc R U C20 C 0.3275(3) 0.59227(9) 0.49863(14) 0.0515(6) Uani 1 1 d . . C21 C 0.4268(3) 0.58092(9) 0.56275(13) 0.0530(6) Uani 1 1 d . . H21 H 0.401297 0.583776 0.606848 0.064 Uiso 1 1 calc R U C22 C 0.5607(3) 0.56570(9) 0.56239(13) 0.0515(6) Uani 1 1 d . . H22 H 0.626001 0.558617 0.606359 0.062 Uiso 1 1 calc R U C23 C 0.1896(3) 0.61059(11) 0.49957(15) 0.0616(7) Uani 1 1 d . . C24 C 0.8442(3) 0.54053(13) 0.56459(15) 0.0706(8) Uani 1 1 d . . H24A H 0.846284 0.571246 0.594863 0.106 Uiso 1 1 calc R U H24B H 0.935802 0.535847 0.554494 0.106 Uiso 1 1 calc R U H24C H 0.821307 0.509717 0.589311 0.106 Uiso 1 1 calc R U C25 C 0.7818(3) 0.53865(11) 0.43153(14) 0.0614(7) Uani 1 1 d . . H25A H 0.727503 0.509903 0.405059 0.092 Uiso 1 1 calc R U H25B H 0.881241 0.529754 0.443221 0.092 Uiso 1 1 calc R U H25C H 0.766056 0.570198 0.402191 0.092 Uiso 1 1 calc R U C26 C 0.1458(3) 0.69205(9) 0.76006(12) 0.0458(5) Uani 1 1 d . . C27 C 0.2480(3) 0.68088(9) 0.82417(13) 0.0527(6) Uani 1 1 d . . H27 H 0.224384 0.684392 0.868660 0.063 Uiso 1 1 calc R U C28 C 0.3813(3) 0.66498(10) 0.82298(13) 0.0558(6) Uani 1 1 d . . H28 H 0.447249 0.657365 0.866543 0.067 Uiso 1 1 calc R U C29 C 0.4201(3) 0.65999(10) 0.75829(14) 0.0540(6) Uani 1 1 d . . C30 C 0.3221(3) 0.67288(9) 0.69432(13) 0.0531(6) Uani 1 1 d . . H30 H 0.348199 0.670822 0.650308 0.064 Uiso 1 1 calc R U C31 C 0.1884(3) 0.68849(9) 0.69482(12) 0.0514(6) Uani 1 1 d . . H31 H 0.124032 0.696978 0.651116 0.062 Uiso 1 1 calc R U C32 C 0.5583(3) 0.64171(11) 0.75709(16) 0.0649(7) Uani 1 1 d . . C33 C -0.0951(3) 0.71394(13) 0.69440(15) 0.0704(8) Uani 1 1 d . . H33A H -0.074183 0.745954 0.671529 0.106 Uiso 1 1 calc R U H33B H -0.186642 0.717109 0.705051 0.106 Uiso 1 1 calc R U H33C H -0.096016 0.684432 0.662193 0.106 Uiso 1 1 calc R U C34 C -0.0290(3) 0.71300(13) 0.82799(15) 0.0707(8) Uani 1 1 d . . H34A H -0.015990 0.680406 0.855127 0.106 Uiso 1 1 calc R U H34B H -0.127311 0.723365 0.817710 0.106 Uiso 1 1 calc R U H34C H 0.029032 0.740251 0.856048 0.106 Uiso 1 1 calc R U C35 C 0.9165(2) 0.50487(10) 0.74590(11) 0.0441(5) Uani 1 1 d . . C36 C 0.9860(2) 0.45732(10) 0.74150(12) 0.0477(5) Uani 1 1 d . . H36 H 0.935974 0.425492 0.738075 0.057 Uiso 1 1 calc R U C37 C 1.1265(2) 0.45686(9) 0.74214(12) 0.0439(5) Uani 1 1 d . . H37 H 1.172264 0.424631 0.739977 0.053 Uiso 1 1 calc R U C38 C 1.2020(2) 0.50348(8) 0.74596(11) 0.0397(5) Uani 1 1 d . . C39 C 1.1329(2) 0.55087(9) 0.74936(12) 0.0448(5) Uani 1 1 d . . H39 H 1.182806 0.582659 0.751871 0.054 Uiso 1 1 calc R U C40 C 0.9925(2) 0.55161(10) 0.74907(12) 0.0473(5) Uani 1 1 d . . H40 H 0.947012 0.583929 0.751036 0.057 Uiso 1 1 calc R U C41 C 1.3489(3) 0.50275(10) 0.74799(14) 0.0526(6) Uani 1 1 d . . C42 C 0.1480(2) 0.31398(8) 0.74212(12) 0.0438(5) Uani 1 1 d . . C43 C 0.1972(3) 0.32072(9) 0.67919(12) 0.0481(6) Uani 1 1 d . . H43 H 0.136004 0.314172 0.633817 0.058 Uiso 1 1 calc R U C44 C 0.3326(3) 0.33666(9) 0.68338(12) 0.0483(6) Uani 1 1 d . . H44 H 0.363128 0.340541 0.640792 0.058 Uiso 1 1 calc R U C45 C 0.4257(2) 0.34718(9) 0.74928(12) 0.0464(5) Uani 1 1 d . . C46 C 0.3796(3) 0.33962(9) 0.81236(12) 0.0491(6) Uani 1 1 d . . H46 H 0.441830 0.345900 0.857516 0.059 Uiso 1 1 calc R U C47 C 0.2446(3) 0.32315(9) 0.80879(13) 0.0485(6) Uani 1 1 d . . H47 H 0.215991 0.317890 0.851686 0.058 Uiso 1 1 calc R U C48 C 0.5652(3) 0.36567(10) 0.75222(13) 0.0531(6) Uani 1 1 d . . C49 C -0.0387(3) 0.29168(12) 0.80219(15) 0.0646(7) Uani 1 1 d . . H49A H 0.013437 0.263025 0.829994 0.097 Uiso 1 1 calc R U H49B H -0.138242 0.282987 0.788529 0.097 Uiso 1 1 calc R U H49C H -0.024847 0.323459 0.831091 0.097 Uiso 1 1 calc R U C50 C -0.0884(3) 0.29154(13) 0.66888(15) 0.0708(8) Uani 1 1 d . . H50A H -0.086253 0.321361 0.637584 0.106 Uiso 1 1 calc R U H50B H -0.182519 0.287730 0.676205 0.106 Uiso 1 1 calc R U H50C H -0.063117 0.259885 0.646756 0.106 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0608(13) 0.0660(15) 0.0505(12) -0.0009(10) 0.0171(10) -0.0115(11) N2 0.0576(15) 0.0891(19) 0.0648(15) 0.0032(13) 0.0106(11) -0.0084(13) N3 0.0392(11) 0.0911(19) 0.0753(16) -0.0035(13) 0.0176(11) 0.0021(11) N4 0.0465(14) 0.102(2) 0.105(2) -0.0112(16) 0.0280(14) -0.0043(13) N5 0.0552(13) 0.0623(14) 0.0474(11) 0.0031(10) 0.0080(9) 0.0102(10) N6 0.0679(17) 0.0756(18) 0.108(2) 0.0052(15) 0.0360(15) 0.0061(14) N7 0.0651(14) 0.0652(14) 0.0449(11) 0.0020(10) 0.0112(10) 0.0122(11) N8 0.0622(16) 0.088(2) 0.106(2) 0.0033(16) 0.0165(15) 0.0059(15) N9 0.0400(11) 0.0965(19) 0.0713(15) 0.0086(13) 0.0192(10) 0.0029(12) N10 0.0437(14) 0.101(2) 0.096(2) 0.0009(15) 0.0192(13) 0.0011(13) N11 0.0536(12) 0.0621(14) 0.0533(12) 0.0038(10) 0.0144(10) -0.0084(10) N12 0.0567(14) 0.0782(17) 0.0757(16) 0.0044(13) 0.0187(12) -0.0033(13) C1 0.0564(14) 0.0339(12) 0.0447(12) 0.0013(9) 0.0143(10) -0.0012(10) C2 0.0582(14) 0.0427(13) 0.0407(12) -0.0016(10) 0.0093(10) -0.0029(11) C3 0.0598(15) 0.0447(13) 0.0410(12) -0.0014(10) 0.0146(10) 0.0006(11) C4 0.0503(13) 0.0433(13) 0.0477(13) 0.0012(10) 0.0098(10) 0.0017(10) C5 0.0605(15) 0.0501(14) 0.0415(12) -0.0013(10) 0.0053(11) 0.0001(12) C6 0.0661(16) 0.0448(13) 0.0411(12) 0.0009(10) 0.0153(11) -0.0005(12) C7 0.0563(16) 0.0559(16) 0.0485(14) 0.0001(11) 0.0083(12) 0.0018(12) C8 0.0712(18) 0.075(2) 0.0667(18) 0.0002(15) 0.0324(15) -0.0054(15) C9 0.0579(16) 0.080(2) 0.0658(17) 0.0028(15) 0.0118(13) -0.0098(15) C10 0.0359(11) 0.0613(15) 0.0367(11) 0.0010(10) 0.0083(9) 0.0009(10) C11 0.0471(13) 0.0455(13) 0.0462(12) -0.0002(10) 0.0113(10) -0.0097(10) C12 0.0466(12) 0.0375(12) 0.0484(12) -0.0003(10) 0.0135(10) 0.0035(10) C13 0.0387(12) 0.0438(13) 0.0404(11) -0.0010(9) 0.0129(9) -0.0014(9) C14 0.0485(13) 0.0369(12) 0.0464(12) -0.0022(9) 0.0126(10) -0.0049(10) C15 0.0476(13) 0.0455(13) 0.0452(12) -0.0011(10) 0.0103(10) 0.0091(10) C16 0.0445(14) 0.0578(16) 0.0581(15) -0.0045(12) 0.0154(11) -0.0014(11) C17 0.0559(14) 0.0322(11) 0.0432(12) 0.0026(9) 0.0108(10) 0.0005(10) C18 0.0559(14) 0.0419(13) 0.0414(12) 0.0030(10) 0.0108(10) 0.0004(11) C19 0.0538(14) 0.0469(14) 0.0486(13) 0.0029(11) 0.0076(11) -0.0013(11) C20 0.0566(15) 0.0395(13) 0.0606(15) 0.0009(11) 0.0188(12) -0.0026(11) C21 0.0719(17) 0.0416(13) 0.0487(13) -0.0004(11) 0.0212(12) 0.0027(12) C22 0.0691(16) 0.0401(13) 0.0428(13) 0.0014(10) 0.0094(11) 0.0034(11) C23 0.0614(17) 0.0550(16) 0.0724(18) 0.0010(13) 0.0243(14) -0.0018(13) C24 0.0607(17) 0.086(2) 0.0587(17) 0.0112(15) 0.0022(13) 0.0077(15) C25 0.0606(16) 0.0684(18) 0.0573(15) 0.0077(13) 0.0185(12) 0.0108(13) C26 0.0593(14) 0.0343(12) 0.0403(12) -0.0004(9) 0.0058(10) 0.0033(10) C27 0.0701(17) 0.0440(14) 0.0404(12) 0.0000(10) 0.0066(11) 0.0003(12) C28 0.0629(16) 0.0494(14) 0.0469(14) 0.0019(11) -0.0019(11) -0.0009(12) C29 0.0569(15) 0.0422(14) 0.0600(15) -0.0016(11) 0.0086(12) -0.0015(11) C30 0.0676(16) 0.0423(13) 0.0488(14) -0.0008(10) 0.0131(12) 0.0027(12) C31 0.0681(16) 0.0415(13) 0.0405(12) -0.0007(10) 0.0057(11) 0.0059(11) C32 0.0592(18) 0.0583(17) 0.0733(19) 0.0019(14) 0.0091(14) -0.0030(14) C33 0.0650(18) 0.081(2) 0.0597(17) 0.0087(15) 0.0051(13) 0.0130(15) C34 0.078(2) 0.078(2) 0.0594(17) 0.0024(15) 0.0251(14) 0.0061(16) C35 0.0354(11) 0.0616(15) 0.0357(11) 0.0043(10) 0.0097(9) 0.0033(10) C36 0.0485(13) 0.0476(14) 0.0476(13) 0.0031(10) 0.0131(10) -0.0095(11) C37 0.0484(13) 0.0390(12) 0.0457(12) 0.0007(9) 0.0141(10) 0.0046(10) C38 0.0372(12) 0.0436(13) 0.0388(11) -0.0003(9) 0.0101(9) 0.0006(9) C39 0.0454(12) 0.0390(12) 0.0494(13) -0.0026(10) 0.0104(10) -0.0046(10) C40 0.0485(13) 0.0458(13) 0.0475(13) -0.0012(10) 0.0115(10) 0.0111(11) C41 0.0413(14) 0.0612(17) 0.0559(15) -0.0017(12) 0.0129(11) -0.0004(11) C42 0.0504(13) 0.0338(11) 0.0484(13) 0.0026(9) 0.0145(10) 0.0011(10) C43 0.0575(14) 0.0449(13) 0.0411(12) 0.0005(10) 0.0106(10) -0.0032(11) C44 0.0610(15) 0.0430(13) 0.0436(12) 0.0012(10) 0.0178(11) -0.0014(11) C45 0.0503(13) 0.0425(13) 0.0478(13) 0.0017(10) 0.0150(10) 0.0015(10) C46 0.0555(14) 0.0487(14) 0.0424(12) 0.0004(10) 0.0104(10) 0.0015(11) C47 0.0589(15) 0.0449(13) 0.0440(12) 0.0002(10) 0.0171(11) 0.0000(11) C48 0.0536(15) 0.0538(15) 0.0530(14) 0.0010(11) 0.0156(12) 0.0015(12) C49 0.0592(16) 0.0706(19) 0.0696(18) 0.0033(14) 0.0268(13) -0.0033(14) C50 0.0582(17) 0.082(2) 0.0675(18) 0.0061(15) 0.0064(13) -0.0087(15) 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 C1 N1 C9 121.4(2) C1 N1 C8 121.2(2) C9 N1 C8 117.3(2) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 122.7(2) C17 N5 C24 120.5(2) C25 N5 C24 116.8(2) C26 N7 C33 121.3(2) C26 N7 C34 121.4(2) C33 N7 C34 117.3(2) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 121.4(2) C42 N11 C50 121.4(2) C49 N11 C50 117.2(2) N1 C1 C2 121.6(2) N1 C1 C6 121.2(2) C2 C1 C6 117.3(2) C3 C2 C1 120.9(2) C3 C2 H2 119.5 C1 C2 H2 119.5 C2 C3 C4 121.2(2) C2 C3 H3 119.4 C4 C3 H3 119.4 C5 C4 C3 118.5(2) C5 C4 C7 121.5(2) C3 C4 C7 120.0(2) C6 C5 C4 120.9(2) C6 C5 H5 119.5 C4 C5 H5 119.5 C5 C6 C1 121.2(2) C5 C6 H6 119.4 C1 C6 H6 119.4 N2 C7 C4 179.1(3) N1 C8 H8A 109.5 N1 C8 H8B 109.5 H8A C8 H8B 109.5 N1 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 N1 C9 H9A 109.5 N1 C9 H9B 109.5 H9A C9 H9B 109.5 N1 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 N3 C10 C15 120.9(2) N3 C10 C11 120.6(2) C15 C10 C11 118.5(2) C12 C11 C10 120.7(2) C12 C11 H11 119.6 C10 C11 H11 119.6 C11 C12 C13 120.3(2) C11 C12 H12 119.9 C13 C12 H12 119.9 C14 C13 C12 119.2(2) C14 C13 C16 120.3(2) C12 C13 C16 120.4(2) C15 C14 C13 120.6(2) C15 C14 H14 119.7 C13 C14 H14 119.7 C14 C15 C10 120.7(2) C14 C15 H15 119.7 C10 C15 H15 119.7 N4 C16 C13 179.7(3) N5 C17 C22 121.5(2) N5 C17 C18 121.2(2) C22 C17 C18 117.4(2) C19 C18 C17 120.8(2) C19 C18 H18 119.6 C17 C18 H18 119.6 C18 C19 C20 121.2(2) C18 C19 H19 119.4 C20 C19 H19 119.4 C21 C20 C19 118.3(2) C21 C20 C23 120.7(2) C19 C20 C23 121.0(2) C22 C21 C20 121.0(2) C22 C21 H21 119.5 C20 C21 H21 119.5 C21 C22 C17 121.3(2) C21 C22 H22 119.3 C17 C22 H22 119.3 N6 C23 C20 179.2(3) N5 C24 H24A 109.5 N5 C24 H24B 109.5 H24A C24 H24B 109.5 N5 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 N5 C25 H25A 109.5 N5 C25 H25B 109.5 H25A C25 H25B 109.5 N5 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 N7 C26 C27 121.4(2) N7 C26 C31 121.4(2) C27 C26 C31 117.1(2) C28 C27 C26 121.3(2) C28 C27 H27 119.4 C26 C27 H27 119.4 C27 C28 C29 120.8(2) C27 C28 H28 119.6 C29 C28 H28 119.6 C28 C29 C30 118.8(2) C28 C29 C32 120.7(2) C30 C29 C32 120.6(2) C31 C30 C29 120.9(2) C31 C30 H30 119.6 C29 C30 H30 119.6 C30 C31 C26 121.0(2) C30 C31 H31 119.5 C26 C31 H31 119.5 N8 C32 C29 179.3(4) N7 C33 H33A 109.5 N7 C33 H33B 109.5 H33A C33 H33B 109.5 N7 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 N7 C34 H34A 109.5 N7 C34 H34B 109.5 H34A C34 H34B 109.5 N7 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 N9 C35 C40 120.6(2) N9 C35 C36 120.9(2) C40 C35 C36 118.5(2) C37 C36 C35 120.5(2) C37 C36 H36 119.8 C35 C36 H36 119.8 C36 C37 C38 120.8(2) C36 C37 H37 119.6 C38 C37 H37 119.6 C37 C38 C39 118.9(2) C37 C38 C41 120.6(2) C39 C38 C41 120.5(2) C40 C39 C38 120.6(2) C40 C39 H39 119.7 C38 C39 H39 119.7 C39 C40 C35 120.7(2) C39 C40 H40 119.7 C35 C40 H40 119.7 N10 C41 C38 178.8(3) N11 C42 C47 121.6(2) N11 C42 C43 121.0(2) C47 C42 C43 117.3(2) C44 C43 C42 120.9(2) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 121.3(2) C43 C44 H44 119.4 C45 C44 H44 119.4 C44 C45 C46 118.6(2) C44 C45 C48 120.3(2) C46 C45 C48 121.1(2) C47 C46 C45 120.6(2) C47 C46 H46 119.7 C45 C46 H46 119.7 C46 C47 C42 121.3(2) C46 C47 H47 119.4 C42 C47 H47 119.4 N12 C48 C45 179.0(3) N11 C49 H49A 109.5 N11 C49 H49B 109.5 H49A C49 H49B 109.5 N11 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 N11 C50 H50A 109.5 N11 C50 H50B 109.5 H50A C50 H50B 109.5 N11 C50 H50C 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C1 1.359(3) N1 C9 1.450(3) N1 C8 1.451(3) N2 C7 1.145(3) N3 C10 1.364(3) N3 H3D 0.8700 N3 H3E 0.8700 N4 C16 1.145(3) N5 C17 1.364(3) N5 C25 1.445(3) N5 C24 1.454(3) N6 C23 1.145(3) N7 C26 1.356(3) N7 C33 1.450(3) N7 C34 1.451(3) N8 C32 1.144(3) N9 C35 1.363(3) N9 H9E 0.8700 N9 H9D 0.8700 N10 C41 1.148(3) N11 C42 1.364(3) N11 C49 1.448(3) N11 C50 1.454(3) N12 C48 1.145(3) C1 C2 1.409(3) C1 C6 1.411(3) C2 C3 1.375(3) C2 H2 0.9400 C3 C4 1.394(3) C3 H3 0.9400 C4 C5 1.392(3) C4 C7 1.428(4) C5 C6 1.373(3) C5 H5 0.9400 C6 H6 0.9400 C8 H8A 0.9700 C8 H8B 0.9700 C8 H8C 0.9700 C9 H9A 0.9700 C9 H9B 0.9700 C9 H9C 0.9700 C10 C15 1.395(3) C10 C11 1.404(3) C11 C12 1.374(3) C11 H11 0.9400 C12 C13 1.393(3) C12 H12 0.9400 C13 C14 1.390(3) C13 C16 1.431(3) C14 C15 1.374(3) C14 H14 0.9400 C15 H15 0.9400 C17 C22 1.404(3) C17 C18 1.413(3) C18 C19 1.370(3) C18 H18 0.9400 C19 C20 1.395(3) C19 H19 0.9400 C20 C21 1.395(3) C20 C23 1.431(4) C21 C22 1.368(3) C21 H21 0.9400 C22 H22 0.9400 C24 H24A 0.9700 C24 H24B 0.9700 C24 H24C 0.9700 C25 H25A 0.9700 C25 H25B 0.9700 C25 H25C 0.9700 C26 C27 1.407(3) C26 C31 1.414(3) C27 C28 1.371(4) C27 H27 0.9400 C28 C29 1.388(4) C28 H28 0.9400 C29 C30 1.395(3) C29 C32 1.435(4) C30 C31 1.369(3) C30 H30 0.9400 C31 H31 0.9400 C33 H33A 0.9700 C33 H33B 0.9700 C33 H33C 0.9700 C34 H34A 0.9700 C34 H34B 0.9700 C34 H34C 0.9700 C35 C40 1.396(3) C35 C36 1.400(3) C36 C37 1.372(3) C36 H36 0.9400 C37 C38 1.390(3) C37 H37 0.9400 C38 C39 1.392(3) C38 C41 1.429(3) C39 C40 1.372(3) C39 H39 0.9400 C40 H40 0.9400 C42 C47 1.407(3) C42 C43 1.413(3) C43 C44 1.369(3) C43 H43 0.9400 C44 C45 1.388(3) C44 H44 0.9400 C45 C46 1.402(3) C45 C48 1.432(3) C46 C47 1.371(3) C46 H46 0.9400 C47 H47 0.9400 C49 H49A 0.9700 C49 H49B 0.9700 C49 H49C 0.9700 C50 H50A 0.9700 C50 H50B 0.9700 C50 H50C 0.9700 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 C9 N1 C1 C2 1.1(4) C8 N1 C1 C2 -178.5(2) C9 N1 C1 C6 -178.4(2) C8 N1 C1 C6 2.0(4) N1 C1 C2 C3 -178.4(2) C6 C1 C2 C3 1.1(3) C1 C2 C3 C4 0.2(4) C2 C3 C4 C5 -1.3(4) C2 C3 C4 C7 179.2(2) C3 C4 C5 C6 0.9(4) C7 C4 C5 C6 -179.5(2) C4 C5 C6 C1 0.5(4) N1 C1 C6 C5 178.0(2) C2 C1 C6 C5 -1.5(3) N3 C10 C11 C12 180.0(2) C15 C10 C11 C12 -0.5(3) C10 C11 C12 C13 -0.3(3) C11 C12 C13 C14 1.0(3) C11 C12 C13 C16 -177.9(2) C12 C13 C14 C15 -0.8(3) C16 C13 C14 C15 178.1(2) C13 C14 C15 C10 -0.1(3) N3 C10 C15 C14 -179.8(2) C11 C10 C15 C14 0.7(3) C25 N5 C17 C22 175.8(2) C24 N5 C17 C22 -1.6(4) C25 N5 C17 C18 -5.2(4) C24 N5 C17 C18 177.4(2) N5 C17 C18 C19 -176.1(2) C22 C17 C18 C19 2.9(3) C17 C18 C19 C20 -0.8(4) C18 C19 C20 C21 -2.1(4) C18 C19 C20 C23 177.7(2) C19 C20 C21 C22 2.9(4) C23 C20 C21 C22 -177.0(2) C20 C21 C22 C17 -0.6(4) N5 C17 C22 C21 176.8(2) C18 C17 C22 C21 -2.2(3) C33 N7 C26 C27 -176.4(2) C34 N7 C26 C27 5.0(4) C33 N7 C26 C31 3.4(4) C34 N7 C26 C31 -175.3(2) N7 C26 C27 C28 176.9(2) C31 C26 C27 C28 -2.8(4) C26 C27 C28 C29 0.8(4) C27 C28 C29 C30 1.8(4) C27 C28 C29 C32 -178.0(2) C28 C29 C30 C31 -2.2(4) C32 C29 C30 C31 177.6(2) C29 C30 C31 C26 0.0(4) N7 C26 C31 C30 -177.3(2) C27 C26 C31 C30 2.4(3) N9 C35 C36 C37 -179.5(2) C40 C35 C36 C37 1.6(3) C35 C36 C37 C38 -1.1(3) C36 C37 C38 C39 0.2(3) C36 C37 C38 C41 178.8(2) C37 C38 C39 C40 0.1(3) C41 C38 C39 C40 -178.5(2) C38 C39 C40 C35 0.5(3) N9 C35 C40 C39 179.8(2) C36 C35 C40 C39 -1.3(3) C49 N11 C42 C47 -2.8(4) C50 N11 C42 C47 178.8(2) C49 N11 C42 C43 178.4(2) C50 N11 C42 C43 0.0(4) N11 C42 C43 C44 177.5(2) C47 C42 C43 C44 -1.4(3) C42 C43 C44 C45 -0.6(4) C43 C44 C45 C46 1.9(4) C43 C44 C45 C48 -177.7(2) C44 C45 C46 C47 -1.2(4) C48 C45 C46 C47 178.4(2) C45 C46 C47 C42 -0.8(4) N11 C42 C47 C46 -176.8(2) C43 C42 C47 C46 2.1(3)