#------------------------------------------------------------------------------ #$Date: 2018-01-09 05:00:40 +0200 (Tue, 09 Jan 2018) $ #$Revision: 204963 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229915.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_7229915 loop_ _publ_author_name 'Alimi, Lukman O.' 'Lama, Prem' 'smith, vincent' 'Barbour, Len' _publ_section_title ; Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE01848G _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 104.3130(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.7994(2) _cell_length_b 25.5488(7) _cell_length_c 19.2173(5) _cell_measurement_reflns_used 9929 _cell_measurement_temperature 260(2) _cell_measurement_theta_max 24.51 _cell_measurement_theta_min 2.63 _cell_volume 4662.0(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 260(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.994 _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 0.0836 _diffrn_reflns_av_unetI/netI 0.0396 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 165100 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.510 _diffrn_reflns_theta_min 1.353 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.9918 _exptl_absorpt_correction_T_min 0.9763 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.170 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.333 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.114 _refine_diff_density_max 0.167 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11736 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.1578 _refine_ls_R_factor_gt 0.0683 _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^)+(0.0904P)^2^+1.9341P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1839 _refine_ls_wR_factor_ref 0.2543 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5522 _reflns_number_total 11736 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 260K _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 ; _cod_database_code 7229915 _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\260K\260K_a.res in P2(1)/n C:\Users\lukman\Desktop\260K\260K_a.res created by SHELXL-2016/6 at 13:41:52 on 03-Mar-2017 CELL 0.71073 9.7994 25.5488 19.2173 90.000 104.313 90.000 ZERR 8.0000 0.0002 0.0007 0.0005 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 OMIT -1 12 2 OMIT -1 8 2 OMIT 0 21 7 OMIT 1 4 6 OMIT 0 18 6 OMIT 2 12 0 OMIT -2 14 2 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.333 0.24 0.114 TEMP -13 L.S. 10 WGHT 0.090400 1.934100 FVAR 0.41858 N1 3 0.741047 0.954104 0.510790 11.00000 0.07209 0.08150 = 0.06154 -0.00009 0.01990 -0.01289 N2 3 0.082839 0.872292 0.502774 11.00000 0.06907 0.10802 = 0.08477 0.00341 0.01386 -0.00957 N3 3 -0.023323 0.747877 0.511240 11.00000 0.04981 0.11437 = 0.09182 -0.00419 0.02208 0.00266 AFIX 93 H3D 2 0.017816 0.718651 0.507494 11.00000 -1.20000 H3E 2 0.022848 0.776750 0.514100 11.00000 -1.20000 AFIX 0 N4 3 -0.708270 0.749670 0.514240 11.00000 0.05869 0.12183 = 0.12891 -0.01153 0.03365 -0.00338 N5 3 0.737435 0.547408 0.497147 11.00000 0.06843 0.07849 = 0.05875 0.00566 0.01228 0.01277 N6 3 0.081697 0.625833 0.500027 11.00000 0.08260 0.09266 = 0.13725 0.00433 0.04408 0.00972 N7 3 0.012041 0.705433 0.761125 11.00000 0.07824 0.07687 = 0.05603 0.00205 0.01319 0.01285 N8 3 0.666953 0.626648 0.757385 11.00000 0.07696 0.10920 = 0.13046 0.00095 0.02109 0.00809 N9 3 0.774809 0.505160 0.745881 11.00000 0.05171 0.11845 = 0.08721 0.00911 0.02398 0.00415 AFIX 93 H9E 2 0.732776 0.534470 0.747860 11.00000 -1.20000 H9D 2 0.729084 0.476243 0.743894 11.00000 -1.20000 AFIX 0 N10 3 1.462731 0.502117 0.748450 11.00000 0.05275 0.12904 = 0.11752 0.00167 0.02278 0.00049 N11 3 0.011336 0.299596 0.737992 11.00000 0.06486 0.07428 = 0.06749 0.00474 0.01760 -0.00852 N12 3 0.674099 0.380071 0.753424 11.00000 0.06959 0.09627 = 0.09506 0.00654 0.02320 -0.00642 C1 1 0.607516 0.938824 0.508970 11.00000 0.06614 0.04165 = 0.05556 -0.00037 0.01671 -0.00204 C2 1 0.559589 0.933820 0.571698 11.00000 0.06817 0.05528 = 0.04910 -0.00189 0.01116 -0.00430 AFIX 43 H2 2 0.620020 0.941993 0.615817 11.00000 -1.20000 AFIX 0 C3 1 0.425901 0.917178 0.569277 11.00000 0.07206 0.05639 = 0.05258 -0.00125 0.01840 0.00066 AFIX 43 H3 2 0.396945 0.914256 0.611694 11.00000 -1.20000 AFIX 0 C4 1 0.332342 0.904524 0.504169 11.00000 0.06254 0.05175 = 0.05901 0.00179 0.01226 0.00191 C5 1 0.377045 0.910135 0.441491 11.00000 0.07383 0.06277 = 0.05072 -0.00148 0.00799 -0.00075 AFIX 43 H5 2 0.315370 0.902309 0.397590 11.00000 -1.20000 AFIX 0 C6 1 0.510812 0.927047 0.443176 11.00000 0.07912 0.05629 = 0.05344 0.00068 0.01999 -0.00237 AFIX 43 H6 2 0.538117 0.930799 0.400412 11.00000 -1.20000 AFIX 0 C7 1 0.193274 0.886605 0.502824 11.00000 0.06693 0.07161 = 0.06088 0.00133 0.01003 -0.00026 C8 1 0.788869 0.960481 0.445843 11.00000 0.08710 0.09287 = 0.08111 -0.00111 0.03897 -0.00879 AFIX 137 H8A 2 0.780621 0.927759 0.420587 11.00000 -1.50000 H8B 2 0.885524 0.971504 0.458014 11.00000 -1.50000 H8C 2 0.732193 0.986411 0.415831 11.00000 -1.50000 AFIX 0 C9 1 0.842416 0.965158 0.578103 11.00000 0.07139 0.10136 = 0.07983 0.00327 0.01287 -0.01198 AFIX 137 H9A 2 0.810319 0.994352 0.601213 11.00000 -1.50000 H9B 2 0.931885 0.973418 0.568871 11.00000 -1.50000 H9C 2 0.852127 0.935017 0.608768 11.00000 -1.50000 AFIX 0 C10 1 -0.161815 0.748436 0.512647 11.00000 0.04499 0.07329 = 0.04472 0.00030 0.01069 0.00061 C11 1 -0.230329 0.795422 0.519434 11.00000 0.05796 0.05541 = 0.05713 0.00039 0.01400 -0.01055 AFIX 43 H11 2 -0.181012 0.826801 0.522851 11.00000 -1.20000 AFIX 0 C12 1 -0.369366 0.795829 0.521118 11.00000 0.05909 0.04601 = 0.06094 -0.00041 0.01695 0.00474 AFIX 43 H12 2 -0.413292 0.827390 0.526086 11.00000 -1.20000 AFIX 0 C13 1 -0.445235 0.749272 0.515435 11.00000 0.04841 0.05320 = 0.05141 -0.00210 0.01546 -0.00211 C14 1 -0.377202 0.702428 0.509480 11.00000 0.06032 0.04689 = 0.05954 -0.00375 0.01598 -0.00551 AFIX 43 H14 2 -0.426555 0.671076 0.506425 11.00000 -1.20000 AFIX 0 C15 1 -0.237897 0.701910 0.508055 11.00000 0.06111 0.05799 = 0.05671 -0.00312 0.01472 0.01145 AFIX 43 H15 2 -0.193807 0.670222 0.503987 11.00000 -1.20000 AFIX 0 C16 1 -0.591272 0.749663 0.514772 11.00000 0.05367 0.07355 = 0.07344 -0.00633 0.02054 -0.00124 C17 1 0.602939 0.560463 0.497736 11.00000 0.06740 0.04153 = 0.05263 0.00188 0.01202 0.00257 C18 1 0.500190 0.569692 0.433012 11.00000 0.06806 0.05333 = 0.05256 0.00215 0.01320 0.00128 AFIX 43 H18 2 0.522872 0.564890 0.389228 11.00000 -1.20000 AFIX 0 C19 1 0.367705 0.585628 0.434331 11.00000 0.06568 0.05948 = 0.06070 0.00294 0.00821 -0.00158 AFIX 43 H19 2 0.302029 0.592094 0.391194 11.00000 -1.20000 AFIX 0 C20 1 0.328734 0.592403 0.498478 11.00000 0.06890 0.04887 = 0.07484 0.00107 0.02332 -0.00227 C21 1 0.428014 0.581245 0.562383 11.00000 0.08742 0.05311 = 0.06092 -0.00222 0.02639 0.00360 AFIX 43 H21 2 0.403216 0.584337 0.605893 11.00000 -1.20000 AFIX 0 C22 1 0.561008 0.565854 0.561850 11.00000 0.08245 0.05314 = 0.05253 0.00188 0.01183 0.00549 AFIX 43 H22 2 0.625415 0.558768 0.605190 11.00000 -1.20000 AFIX 0 C23 1 0.191358 0.610814 0.499701 11.00000 0.07484 0.06795 = 0.09360 0.00005 0.03053 -0.00103 C24 1 0.843990 0.540181 0.564200 11.00000 0.07376 0.10748 = 0.07236 0.01230 0.00244 0.01031 AFIX 137 H24A 2 0.850242 0.571265 0.592886 11.00000 -1.50000 H24B 2 0.933462 0.533462 0.553999 11.00000 -1.50000 H24C 2 0.818529 0.511052 0.589931 11.00000 -1.50000 AFIX 0 C25 1 0.781534 0.538629 0.431917 11.00000 0.07705 0.08627 = 0.07223 0.00683 0.02515 0.01256 AFIX 137 H25A 2 0.726110 0.511046 0.404909 11.00000 -1.50000 H25B 2 0.879155 0.528865 0.443573 11.00000 -1.50000 H25C 2 0.768717 0.570127 0.403810 11.00000 -1.50000 AFIX 0 C26 1 0.145774 0.691848 0.760541 11.00000 0.07026 0.04292 = 0.04882 -0.00178 0.00698 0.00271 C27 1 0.247402 0.680584 0.824326 11.00000 0.08034 0.05585 = 0.05189 -0.00160 0.00793 0.00039 AFIX 43 H27 2 0.224115 0.684002 0.868176 11.00000 -1.20000 AFIX 0 C28 1 0.379814 0.664700 0.823025 11.00000 0.07646 0.06076 = 0.05984 0.00271 -0.00277 -0.00242 AFIX 43 H28 2 0.444856 0.657188 0.866001 11.00000 -1.20000 AFIX 0 C29 1 0.419086 0.659565 0.758791 11.00000 0.07139 0.05189 = 0.07295 -0.00104 0.01192 -0.00147 C30 1 0.321391 0.672368 0.695355 11.00000 0.08230 0.05362 = 0.05974 0.00015 0.01776 0.00326 AFIX 43 H30 2 0.347194 0.670329 0.652002 11.00000 -1.20000 AFIX 0 C31 1 0.188185 0.687885 0.695628 11.00000 0.08207 0.05192 = 0.05031 -0.00107 0.00776 0.00513 AFIX 43 H31 2 0.124455 0.695962 0.652449 11.00000 -1.20000 AFIX 0 C32 1 0.557067 0.641251 0.757565 11.00000 0.07269 0.07345 = 0.09276 0.00354 0.01398 -0.00137 C33 1 -0.094772 0.713920 0.694933 11.00000 0.07811 0.09944 = 0.07391 0.00942 0.00420 0.01558 AFIX 137 H33A 2 -0.070957 0.744286 0.670968 11.00000 -1.50000 H33B 2 -0.184421 0.719191 0.705640 11.00000 -1.50000 H33C 2 -0.099660 0.683902 0.664366 11.00000 -1.50000 AFIX 0 C34 1 -0.029110 0.713099 0.827671 11.00000 0.09630 0.09793 = 0.07043 0.00210 0.03123 0.00860 AFIX 137 H34A 2 -0.015087 0.681192 0.854897 11.00000 -1.50000 H34B 2 -0.126695 0.722813 0.817336 11.00000 -1.50000 H34C 2 0.027135 0.740379 0.854954 11.00000 -1.50000 AFIX 0 C35 1 0.913903 0.504538 0.745892 11.00000 0.04385 0.07418 = 0.04570 0.00411 0.01163 0.00267 C36 1 0.983580 0.457167 0.741457 11.00000 0.06096 0.05774 = 0.05973 0.00455 0.01818 -0.01004 AFIX 43 H36 2 0.934483 0.425739 0.738042 11.00000 -1.20000 AFIX 0 C37 1 1.123757 0.457024 0.742137 11.00000 0.05875 0.04825 = 0.06136 0.00245 0.01962 0.00527 AFIX 43 H37 2 1.169178 0.425335 0.739902 11.00000 -1.20000 AFIX 0 C38 1 1.198835 0.503286 0.746096 11.00000 0.04519 0.05369 = 0.04843 0.00061 0.01252 0.00077 C39 1 1.129946 0.550321 0.749507 11.00000 0.05794 0.04882 = 0.06202 -0.00331 0.01536 -0.00628 AFIX 43 H39 2 1.179372 0.581627 0.752100 11.00000 -1.20000 AFIX 0 C40 1 0.989625 0.551164 0.749096 11.00000 0.06158 0.05568 = 0.05986 -0.00191 0.01576 0.01224 AFIX 43 H40 2 0.944696 0.583009 0.750965 11.00000 -1.20000 AFIX 0 C41 1 1.345521 0.502781 0.748210 11.00000 0.05276 0.07431 = 0.06939 -0.00206 0.01596 -0.00121 C42 1 0.147195 0.313791 0.741915 11.00000 0.06090 0.04193 = 0.05976 0.00227 0.01761 0.00217 C43 1 0.196227 0.320727 0.679477 11.00000 0.06994 0.05723 = 0.05103 0.00100 0.01253 -0.00287 AFIX 43 H43 2 0.135776 0.314360 0.634732 11.00000 -1.20000 AFIX 0 C44 1 0.330903 0.336625 0.683609 11.00000 0.07240 0.05519 = 0.05465 -0.00029 0.02188 -0.00221 AFIX 43 H44 2 0.360995 0.340455 0.641631 11.00000 -1.20000 AFIX 0 C45 1 0.423793 0.347185 0.749215 11.00000 0.06149 0.05152 = 0.05980 0.00170 0.01783 0.00183 C46 1 0.377943 0.339500 0.811838 11.00000 0.06606 0.06177 = 0.05268 -0.00088 0.01294 0.00044 AFIX 43 H46 2 0.439426 0.345645 0.856363 11.00000 -1.20000 AFIX 0 C47 1 0.243550 0.323034 0.808234 11.00000 0.07196 0.05404 = 0.05438 0.00038 0.02157 0.00126 AFIX 43 H47 2 0.215347 0.317849 0.850507 11.00000 -1.20000 AFIX 0 C48 1 0.563377 0.365501 0.752226 11.00000 0.06457 0.06802 = 0.06885 0.00211 0.01892 0.00176 C49 1 -0.038979 0.291242 0.801690 11.00000 0.07302 0.09047 = 0.08858 0.00364 0.03370 -0.00483 AFIX 137 H49A 2 0.011822 0.262758 0.828865 11.00000 -1.50000 H49B 2 -0.137587 0.282992 0.788092 11.00000 -1.50000 H49C 2 -0.024620 0.322423 0.830457 11.00000 -1.50000 AFIX 0 C50 1 -0.088614 0.291136 0.669330 11.00000 0.06861 0.10264 = 0.08536 0.00880 0.00748 -0.00932 AFIX 137 H50A 2 -0.087399 0.320686 0.638632 11.00000 -1.50000 H50B 2 -0.181407 0.286990 0.676685 11.00000 -1.50000 H50C 2 -0.063121 0.260138 0.647274 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\260K\260K_a.res in P2(1)/n REM R1 = 0.0683 for 5522 Fo > 4sig(Fo) and 0.1578 for all 11736 data REM 567 parameters refined using 0 restraints END WGHT 0.0896 1.9713 REM Highest difference peak 0.167, deepest hole -0.192, 1-sigma level 0.042 Q1 1 0.9027 0.9373 0.4477 11.00000 0.05 0.17 Q2 1 0.9078 1.0163 0.5968 11.00000 0.05 0.15 Q3 1 -0.3935 0.7434 0.4647 11.00000 0.05 0.15 Q4 1 0.1757 0.3592 0.7570 11.00000 0.05 0.14 Q5 1 0.3876 0.6789 0.6371 11.00000 0.05 0.14 Q6 1 -0.1386 0.7596 0.6983 11.00000 0.05 0.14 Q7 1 0.6590 0.6021 0.5405 11.00000 0.05 0.14 Q8 1 0.9002 0.4938 0.5633 11.00000 0.05 0.14 Q9 1 0.9039 0.5636 0.4417 11.00000 0.05 0.13 Q10 1 1.2584 0.4983 0.7585 11.00000 0.05 0.13 ; _shelx_res_checksum 68623 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 0.7410(2) 0.95410(10) 0.51079(12) 0.0711(6) Uani 1 1 d . . N2 N 0.0828(3) 0.87229(12) 0.50277(14) 0.0882(8) Uani 1 1 d . . N3 N -0.0233(2) 0.74788(12) 0.51124(14) 0.0845(8) Uani 1 1 d . . H3D H 0.017816 0.718651 0.507494 0.101 Uiso 1 1 calc R U H3E H 0.022848 0.776750 0.514100 0.101 Uiso 1 1 calc R U N4 N -0.7083(3) 0.74967(12) 0.51424(18) 0.1013(10) Uani 1 1 d . . N5 N 0.7374(2) 0.54741(10) 0.49715(12) 0.0692(6) Uani 1 1 d . . N6 N 0.0817(3) 0.62583(12) 0.50003(18) 0.1012(9) Uani 1 1 d . . N7 N 0.0120(3) 0.70543(10) 0.76113(12) 0.0710(6) Uani 1 1 d . . N8 N 0.6670(3) 0.62665(13) 0.75739(18) 0.1063(10) Uani 1 1 d . . N9 N 0.7748(2) 0.50516(11) 0.74588(13) 0.0846(8) Uani 1 1 d . . H9E H 0.732776 0.534470 0.747860 0.102 Uiso 1 1 calc R U H9D H 0.729084 0.476243 0.743894 0.102 Uiso 1 1 calc R U N10 N 1.4627(3) 0.50212(12) 0.74845(17) 0.0995(10) Uani 1 1 d . . N11 N 0.0113(2) 0.29960(9) 0.73799(12) 0.0687(6) Uani 1 1 d . . N12 N 0.6741(3) 0.38007(11) 0.75342(15) 0.0865(8) Uani 1 1 d . . C1 C 0.6075(3) 0.93882(9) 0.50897(13) 0.0542(6) Uani 1 1 d . . C2 C 0.5596(3) 0.93382(10) 0.57170(13) 0.0581(6) Uani 1 1 d . . H2 H 0.620020 0.941993 0.615817 0.070 Uiso 1 1 calc R U C3 C 0.4259(3) 0.91718(10) 0.56928(13) 0.0598(6) Uani 1 1 d . . H3 H 0.396945 0.914256 0.611694 0.072 Uiso 1 1 calc R U C4 C 0.3323(3) 0.90452(10) 0.50417(14) 0.0583(6) Uani 1 1 d . . C5 C 0.3770(3) 0.91013(10) 0.44149(14) 0.0637(7) Uani 1 1 d . . H5 H 0.315370 0.902309 0.397590 0.076 Uiso 1 1 calc R U C6 C 0.5108(3) 0.92705(10) 0.44318(14) 0.0623(7) Uani 1 1 d . . H6 H 0.538117 0.930799 0.400412 0.075 Uiso 1 1 calc R U C7 C 0.1933(3) 0.88661(12) 0.50282(14) 0.0675(7) Uani 1 1 d . . C8 C 0.7889(3) 0.96048(13) 0.44584(17) 0.0838(9) Uani 1 1 d . . H8A H 0.780621 0.927759 0.420587 0.126 Uiso 1 1 calc R U H8B H 0.885524 0.971504 0.458014 0.126 Uiso 1 1 calc R U H8C H 0.732193 0.986411 0.415831 0.126 Uiso 1 1 calc R U C9 C 0.8424(3) 0.96516(14) 0.57810(17) 0.0852(9) Uani 1 1 d . . H9A H 0.810319 0.994352 0.601213 0.128 Uiso 1 1 calc R U H9B H 0.931885 0.973418 0.568871 0.128 Uiso 1 1 calc R U H9C H 0.852127 0.935017 0.608768 0.128 Uiso 1 1 calc R U C10 C -0.1618(2) 0.74844(10) 0.51265(12) 0.0544(6) Uani 1 1 d . . C11 C -0.2303(3) 0.79542(10) 0.51943(13) 0.0569(6) Uani 1 1 d . . H11 H -0.181012 0.826801 0.522851 0.068 Uiso 1 1 calc R U C12 C -0.3694(3) 0.79583(9) 0.52112(13) 0.0550(6) Uani 1 1 d . . H12 H -0.413292 0.827390 0.526086 0.066 Uiso 1 1 calc R U C13 C -0.4452(2) 0.74927(9) 0.51543(13) 0.0505(6) Uani 1 1 d . . C14 C -0.3772(3) 0.70243(10) 0.50948(13) 0.0554(6) Uani 1 1 d . . H14 H -0.426555 0.671076 0.506425 0.066 Uiso 1 1 calc R U C15 C -0.2379(3) 0.70191(11) 0.50805(13) 0.0586(6) Uani 1 1 d . . H15 H -0.193807 0.670222 0.503987 0.070 Uiso 1 1 calc R U C16 C -0.5913(3) 0.74966(11) 0.51477(16) 0.0660(7) Uani 1 1 d . . C17 C 0.6029(3) 0.56046(9) 0.49774(13) 0.0543(6) Uani 1 1 d . . C18 C 0.5002(3) 0.56969(10) 0.43301(13) 0.0583(6) Uani 1 1 d . . H18 H 0.522872 0.564890 0.389228 0.070 Uiso 1 1 calc R U C19 C 0.3677(3) 0.58563(10) 0.43433(14) 0.0633(7) Uani 1 1 d . . H19 H 0.302029 0.592094 0.391194 0.076 Uiso 1 1 calc R U C20 C 0.3287(3) 0.59240(10) 0.49848(15) 0.0632(7) Uani 1 1 d . . C21 C 0.4280(3) 0.58124(10) 0.56238(15) 0.0657(7) Uani 1 1 d . . H21 H 0.403216 0.584337 0.605893 0.079 Uiso 1 1 calc R U C22 C 0.5610(3) 0.56585(10) 0.56185(14) 0.0636(7) Uani 1 1 d . . H22 H 0.625415 0.558768 0.605190 0.076 Uiso 1 1 calc R U C23 C 0.1914(3) 0.61081(12) 0.49970(17) 0.0771(8) Uani 1 1 d . . C24 C 0.8440(3) 0.54018(14) 0.56420(16) 0.0873(9) Uani 1 1 d . . H24A H 0.850242 0.571265 0.592886 0.131 Uiso 1 1 calc R U H24B H 0.933462 0.533462 0.553999 0.131 Uiso 1 1 calc R U H24C H 0.818529 0.511052 0.589931 0.131 Uiso 1 1 calc R U C25 C 0.7815(3) 0.53863(13) 0.43192(16) 0.0773(8) Uani 1 1 d . . H25A H 0.726110 0.511046 0.404909 0.116 Uiso 1 1 calc R U H25B H 0.879155 0.528865 0.443573 0.116 Uiso 1 1 calc R U H25C H 0.768717 0.570127 0.403810 0.116 Uiso 1 1 calc R U C26 C 0.1458(3) 0.69185(9) 0.76054(13) 0.0554(6) Uani 1 1 d . . C27 C 0.2474(3) 0.68058(10) 0.82433(14) 0.0642(7) Uani 1 1 d . . H27 H 0.224115 0.684002 0.868176 0.077 Uiso 1 1 calc R U C28 C 0.3798(3) 0.66470(11) 0.82303(15) 0.0691(7) Uani 1 1 d . . H28 H 0.444856 0.657188 0.866001 0.083 Uiso 1 1 calc R U C29 C 0.4191(3) 0.65957(11) 0.75879(15) 0.0664(7) Uani 1 1 d . . C30 C 0.3214(3) 0.67237(10) 0.69535(15) 0.0652(7) Uani 1 1 d . . H30 H 0.347194 0.670329 0.652002 0.078 Uiso 1 1 calc R U C31 C 0.1882(3) 0.68789(10) 0.69563(14) 0.0629(7) Uani 1 1 d . . H31 H 0.124455 0.695962 0.652449 0.076 Uiso 1 1 calc R U C32 C 0.5571(4) 0.64125(13) 0.75756(18) 0.0808(9) Uani 1 1 d . . C33 C -0.0948(3) 0.71392(14) 0.69493(16) 0.0864(9) Uani 1 1 d . . H33A H -0.070957 0.744286 0.670968 0.130 Uiso 1 1 calc R U H33B H -0.184421 0.719191 0.705640 0.130 Uiso 1 1 calc R U H33C H -0.099660 0.683902 0.664366 0.130 Uiso 1 1 calc R U C34 C -0.0291(3) 0.71310(14) 0.82767(16) 0.0864(9) Uani 1 1 d . . H34A H -0.015087 0.681192 0.854897 0.130 Uiso 1 1 calc R U H34B H -0.126695 0.722813 0.817336 0.130 Uiso 1 1 calc R U H34C H 0.027135 0.740379 0.854954 0.130 Uiso 1 1 calc R U C35 C 0.9139(2) 0.50454(10) 0.74589(12) 0.0545(6) Uani 1 1 d . . C36 C 0.9836(3) 0.45717(10) 0.74146(13) 0.0589(6) Uani 1 1 d . . H36 H 0.934483 0.425739 0.738042 0.071 Uiso 1 1 calc R U C37 C 1.1238(3) 0.45702(10) 0.74214(13) 0.0553(6) Uani 1 1 d . . H37 H 1.169178 0.425335 0.739902 0.066 Uiso 1 1 calc R U C38 C 1.1988(2) 0.50329(9) 0.74610(12) 0.0489(5) Uani 1 1 d . . C39 C 1.1299(3) 0.55032(10) 0.74951(13) 0.0562(6) Uani 1 1 d . . H39 H 1.179372 0.581627 0.752100 0.067 Uiso 1 1 calc R U C40 C 0.9896(3) 0.55116(10) 0.74910(13) 0.0589(6) Uani 1 1 d . . H40 H 0.944696 0.583009 0.750965 0.071 Uiso 1 1 calc R U C41 C 1.3455(3) 0.50278(11) 0.74821(15) 0.0653(7) Uani 1 1 d . . C42 C 0.1472(3) 0.31379(9) 0.74192(13) 0.0537(6) Uani 1 1 d . . C43 C 0.1962(3) 0.32073(10) 0.67948(13) 0.0598(6) Uani 1 1 d . . H43 H 0.135776 0.314360 0.634732 0.072 Uiso 1 1 calc R U C44 C 0.3309(3) 0.33662(10) 0.68361(14) 0.0597(6) Uani 1 1 d . . H44 H 0.360995 0.340455 0.641631 0.072 Uiso 1 1 calc R U C45 C 0.4238(3) 0.34718(10) 0.74921(13) 0.0571(6) Uani 1 1 d . . C46 C 0.3779(3) 0.33950(10) 0.81184(14) 0.0605(6) Uani 1 1 d . . H46 H 0.439426 0.345645 0.856363 0.073 Uiso 1 1 calc R U C47 C 0.2436(3) 0.32303(10) 0.80823(14) 0.0591(6) Uani 1 1 d . . H47 H 0.215347 0.317849 0.850507 0.071 Uiso 1 1 calc R U C48 C 0.5634(3) 0.36550(11) 0.75223(15) 0.0667(7) Uani 1 1 d . . C49 C -0.0390(3) 0.29124(13) 0.80169(17) 0.0816(9) Uani 1 1 d . . H49A H 0.011822 0.262758 0.828865 0.122 Uiso 1 1 calc R U H49B H -0.137587 0.282992 0.788092 0.122 Uiso 1 1 calc R U H49C H -0.024620 0.322423 0.830457 0.122 Uiso 1 1 calc R U C50 C -0.0886(3) 0.29114(14) 0.66933(17) 0.0876(9) Uani 1 1 d . . H50A H -0.087399 0.320686 0.638632 0.131 Uiso 1 1 calc R U H50B H -0.181407 0.286990 0.676685 0.131 Uiso 1 1 calc R U H50C H -0.063121 0.260138 0.647274 0.131 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 0.0721(15) 0.0815(17) 0.0615(14) -0.0001(12) 0.0199(11) -0.0129(12) N2 0.0691(17) 0.108(2) 0.0848(18) 0.0034(15) 0.0139(14) -0.0096(15) N3 0.0498(13) 0.114(2) 0.0918(19) -0.0042(15) 0.0221(12) 0.0027(13) N4 0.0587(17) 0.122(3) 0.129(3) -0.0115(19) 0.0337(16) -0.0034(15) N5 0.0684(15) 0.0785(16) 0.0588(13) 0.0057(11) 0.0123(11) 0.0128(12) N6 0.083(2) 0.093(2) 0.137(3) 0.0043(18) 0.0441(18) 0.0097(16) N7 0.0782(16) 0.0769(16) 0.0560(13) 0.0020(11) 0.0132(11) 0.0128(12) N8 0.0770(19) 0.109(2) 0.130(3) 0.0010(19) 0.0211(18) 0.0081(18) N9 0.0517(13) 0.118(2) 0.0872(18) 0.0091(16) 0.0240(12) 0.0041(13) N10 0.0527(16) 0.129(3) 0.118(2) 0.0017(19) 0.0228(15) 0.0005(15) N11 0.0649(14) 0.0743(16) 0.0675(14) 0.0047(12) 0.0176(11) -0.0085(12) N12 0.0696(17) 0.096(2) 0.0951(19) 0.0065(15) 0.0232(14) -0.0064(15) C1 0.0661(16) 0.0416(13) 0.0556(14) -0.0004(10) 0.0167(12) -0.0020(11) C2 0.0682(16) 0.0553(15) 0.0491(13) -0.0019(11) 0.0112(11) -0.0043(12) C3 0.0721(17) 0.0564(15) 0.0526(14) -0.0012(11) 0.0184(12) 0.0007(13) C4 0.0625(15) 0.0518(15) 0.0590(15) 0.0018(11) 0.0123(12) 0.0019(12) C5 0.0738(18) 0.0628(17) 0.0507(14) -0.0015(12) 0.0080(12) -0.0007(14) C6 0.0791(18) 0.0563(16) 0.0534(15) 0.0007(12) 0.0200(13) -0.0024(13) C7 0.0669(18) 0.0716(19) 0.0609(16) 0.0013(13) 0.0100(13) -0.0003(15) C8 0.087(2) 0.093(2) 0.081(2) -0.0011(17) 0.0390(17) -0.0088(18) C9 0.0714(19) 0.101(3) 0.080(2) 0.0033(18) 0.0129(16) -0.0120(17) C10 0.0450(13) 0.0733(18) 0.0447(13) 0.0003(11) 0.0107(10) 0.0006(12) C11 0.0580(15) 0.0554(15) 0.0571(14) 0.0004(12) 0.0140(11) -0.0105(12) C12 0.0591(15) 0.0460(14) 0.0609(15) -0.0004(11) 0.0169(11) 0.0047(11) C13 0.0484(14) 0.0532(15) 0.0514(13) -0.0021(10) 0.0155(10) -0.0021(11) C14 0.0603(15) 0.0469(14) 0.0595(14) -0.0037(11) 0.0160(11) -0.0055(11) C15 0.0611(15) 0.0580(16) 0.0567(14) -0.0031(12) 0.0147(12) 0.0115(12) C16 0.0537(16) 0.0735(19) 0.0734(18) -0.0063(14) 0.0205(13) -0.0012(13) C17 0.0674(16) 0.0415(13) 0.0526(14) 0.0019(10) 0.0120(12) 0.0026(11) C18 0.0681(16) 0.0533(15) 0.0526(14) 0.0022(11) 0.0132(12) 0.0013(12) C19 0.0657(17) 0.0595(16) 0.0607(16) 0.0029(12) 0.0082(12) -0.0016(13) C20 0.0689(17) 0.0489(15) 0.0748(18) 0.0011(13) 0.0233(14) -0.0023(12) C21 0.087(2) 0.0531(15) 0.0609(16) -0.0022(12) 0.0264(14) 0.0036(14) C22 0.0824(19) 0.0531(15) 0.0525(15) 0.0019(11) 0.0118(13) 0.0055(13) C23 0.075(2) 0.0680(19) 0.094(2) 0.0001(16) 0.0305(17) -0.0010(16) C24 0.074(2) 0.107(3) 0.072(2) 0.0123(18) 0.0024(15) 0.0103(18) C25 0.0771(19) 0.086(2) 0.0722(19) 0.0068(16) 0.0252(15) 0.0126(16) C26 0.0703(16) 0.0429(13) 0.0488(13) -0.0018(10) 0.0070(11) 0.0027(11) C27 0.0803(19) 0.0558(16) 0.0519(15) -0.0016(12) 0.0079(13) 0.0004(14) C28 0.0765(19) 0.0608(17) 0.0598(17) 0.0027(13) -0.0028(14) -0.0024(14) C29 0.0714(18) 0.0519(15) 0.0729(18) -0.0010(13) 0.0119(14) -0.0015(13) C30 0.0823(19) 0.0536(15) 0.0597(16) 0.0001(12) 0.0178(14) 0.0033(14) C31 0.0821(19) 0.0519(15) 0.0503(14) -0.0011(11) 0.0078(13) 0.0051(13) C32 0.073(2) 0.073(2) 0.093(2) 0.0035(17) 0.0140(17) -0.0014(17) C33 0.078(2) 0.099(2) 0.074(2) 0.0094(17) 0.0042(16) 0.0156(18) C34 0.096(2) 0.098(2) 0.0704(19) 0.0021(17) 0.0312(17) 0.0086(19) C35 0.0438(13) 0.0742(18) 0.0457(13) 0.0041(11) 0.0116(10) 0.0027(12) C36 0.0610(15) 0.0577(16) 0.0597(15) 0.0045(12) 0.0182(12) -0.0100(12) C37 0.0587(15) 0.0483(14) 0.0614(15) 0.0024(11) 0.0196(11) 0.0053(11) C38 0.0452(13) 0.0537(15) 0.0484(13) 0.0006(10) 0.0125(10) 0.0008(10) C39 0.0579(15) 0.0488(14) 0.0620(15) -0.0033(11) 0.0154(12) -0.0063(11) C40 0.0616(15) 0.0557(15) 0.0599(15) -0.0019(12) 0.0158(12) 0.0122(12) C41 0.0528(16) 0.0743(19) 0.0694(17) -0.0021(14) 0.0160(13) -0.0012(13) C42 0.0609(15) 0.0419(13) 0.0598(15) 0.0023(11) 0.0176(12) 0.0022(11) C43 0.0699(17) 0.0572(15) 0.0510(14) 0.0010(11) 0.0125(12) -0.0029(13) C44 0.0724(17) 0.0552(15) 0.0547(15) -0.0003(12) 0.0219(13) -0.0022(13) C45 0.0615(15) 0.0515(15) 0.0598(15) 0.0017(11) 0.0178(12) 0.0018(12) C46 0.0661(16) 0.0618(16) 0.0527(14) -0.0009(12) 0.0129(12) 0.0004(13) C47 0.0720(17) 0.0540(15) 0.0544(15) 0.0004(11) 0.0216(12) 0.0013(12) C48 0.0646(18) 0.0680(18) 0.0689(17) 0.0021(14) 0.0189(14) 0.0018(14) C49 0.0730(19) 0.090(2) 0.089(2) 0.0036(18) 0.0337(16) -0.0048(16) C50 0.0686(19) 0.103(3) 0.085(2) 0.0088(19) 0.0075(16) -0.0093(17) 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 C8 121.7(2) C1 N1 C9 121.5(2) C8 N1 C9 116.8(2) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 123.0(2) C17 N5 C24 120.5(2) C25 N5 C24 116.5(2) C26 N7 C34 121.5(2) C26 N7 C33 121.3(2) C34 N7 C33 117.2(3) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 121.7(2) C42 N11 C50 121.3(2) C49 N11 C50 117.0(2) N1 C1 C2 121.9(2) N1 C1 C6 120.9(2) C2 C1 C6 117.2(2) C3 C2 C1 121.4(2) C3 C2 H2 119.3 C1 C2 H2 119.3 C2 C3 C4 121.0(2) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 118.5(2) C5 C4 C7 121.4(2) C3 C4 C7 120.1(2) C6 C5 C4 121.1(2) C6 C5 H5 119.4 C4 C5 H5 119.4 C5 C6 C1 120.9(2) C5 C6 H6 119.6 C1 C6 H6 119.6 N2 C7 C4 179.0(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 120.6(2) N3 C10 C11 120.9(3) C15 C10 C11 118.5(2) C12 C11 C10 120.8(2) C12 C11 H11 119.6 C10 C11 H11 119.6 C11 C12 C13 120.4(2) C11 C12 H12 119.8 C13 C12 H12 119.8 C14 C13 C12 119.0(2) C14 C13 C16 120.4(2) C12 C13 C16 120.6(2) C15 C14 C13 120.7(2) C15 C14 H14 119.7 C13 C14 H14 119.7 C14 C15 C10 120.6(2) C14 C15 H15 119.7 C10 C15 H15 119.7 N4 C16 C13 179.6(3) N5 C17 C22 121.8(2) N5 C17 C18 120.9(2) C22 C17 C18 117.3(2) C19 C18 C17 120.4(2) C19 C18 H18 119.8 C17 C18 H18 119.8 C18 C19 C20 121.6(3) C18 C19 H19 119.2 C20 C19 H19 119.2 C19 C20 C21 118.1(3) C19 C20 C23 121.4(3) C21 C20 C23 120.4(3) C22 C21 C20 120.8(3) C22 C21 H21 119.6 C20 C21 H21 119.6 C21 C22 C17 121.6(2) C21 C22 H22 119.2 C17 C22 H22 119.2 N6 C23 C20 179.2(4) 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 121.5(2) N7 C26 C31 121.4(2) C27 C26 C31 117.1(3) C28 C27 C26 121.1(3) C28 C27 H27 119.4 C26 C27 H27 119.4 C27 C28 C29 121.2(3) C27 C28 H28 119.4 C29 C28 H28 119.4 C28 C29 C30 118.4(3) C28 C29 C32 121.0(3) C30 C29 C32 120.6(3) C31 C30 C29 121.1(3) C31 C30 H30 119.4 C29 C30 H30 119.4 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 120.7(2) N9 C35 C36 120.8(2) C40 C35 C36 118.5(2) C37 C36 C35 120.2(2) C37 C36 H36 119.9 C35 C36 H36 119.9 C36 C37 C38 121.1(2) C36 C37 H37 119.5 C38 C37 H37 119.5 C37 C38 C39 118.9(2) C37 C38 C41 120.8(2) C39 C38 C41 120.3(2) C40 C39 C38 120.8(2) C40 C39 H39 119.6 C38 C39 H39 119.6 C39 C40 C35 120.5(2) C39 C40 H40 119.8 C35 C40 H40 119.8 N10 C41 C38 178.6(3) N11 C42 C47 121.5(2) N11 C42 C43 121.3(2) C47 C42 C43 117.2(2) C44 C43 C42 121.1(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 118.5(2) C44 C45 C48 120.4(2) C46 C45 C48 121.2(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 119.3 C42 C47 H47 119.3 N12 C48 C45 178.9(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 1.358(3) N1 C8 1.447(3) N1 C9 1.451(4) N2 C7 1.142(3) N3 C10 1.364(3) N3 H3D 0.8600 N3 H3E 0.8600 N4 C16 1.144(3) N5 C17 1.362(3) N5 C25 1.441(3) N5 C24 1.456(3) N6 C23 1.143(4) N7 C26 1.358(3) N7 C34 1.446(3) N7 C33 1.450(4) N8 C32 1.140(4) N9 C35 1.363(3) N9 H9E 0.8600 N9 H9D 0.8600 N10 C41 1.148(3) N11 C42 1.364(3) N11 C49 1.444(3) N11 C50 1.452(4) N12 C48 1.142(3) C1 C2 1.404(3) C1 C6 1.412(4) C2 C3 1.367(3) C2 H2 0.9300 C3 C4 1.394(3) C3 H3 0.9300 C4 C5 1.387(3) C4 C7 1.432(4) C5 C6 1.373(4) C5 H5 0.9300 C6 H6 0.9300 C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 C15 1.394(4) C10 C11 1.397(3) C11 C12 1.371(3) C11 H11 0.9300 C12 C13 1.393(3) C12 H12 0.9300 C13 C14 1.388(3) C13 C16 1.428(3) C14 C15 1.372(3) C14 H14 0.9300 C15 H15 0.9300 C17 C22 1.399(3) C17 C18 1.413(3) C18 C19 1.367(4) C18 H18 0.9300 C19 C20 1.389(4) C19 H19 0.9300 C20 C21 1.395(4) C20 C23 1.432(4) C21 C22 1.364(4) C21 H21 0.9300 C22 H22 0.9300 C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C26 C27 1.405(3) C26 C31 1.413(3) C27 C28 1.366(4) C27 H27 0.9300 C28 C29 1.387(4) C28 H28 0.9300 C29 C30 1.390(4) C29 C32 1.436(4) C30 C31 1.365(4) C30 H30 0.9300 C31 H31 0.9300 C33 H33A 0.9600 C33 H33B 0.9600 C33 H33C 0.9600 C34 H34A 0.9600 C34 H34B 0.9600 C34 H34C 0.9600 C35 C40 1.397(4) C35 C36 1.403(3) C36 C37 1.370(3) C36 H36 0.9300 C37 C38 1.384(3) C37 H37 0.9300 C38 C39 1.388(3) C38 C41 1.428(3) C39 C40 1.373(3) C39 H39 0.9300 C40 H40 0.9300 C42 C47 1.406(3) C42 C43 1.410(3) C43 C44 1.364(3) C43 H43 0.9300 C44 C45 1.387(3) C44 H44 0.9300 C45 C46 1.399(3) C45 C48 1.433(4) C46 C47 1.368(3) C46 H46 0.9300 C47 H47 0.9300 C49 H49A 0.9600 C49 H49B 0.9600 C49 H49C 0.9600 C50 H50A 0.9600 C50 H50B 0.9600 C50 H50C 0.9600