#------------------------------------------------------------------------------ #$Date: 2018-01-09 05:00:40 +0200 (Tue, 09 Jan 2018) $ #$Revision: 204963 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229913.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_7229913 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 104.2910(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.7912(2) _cell_length_b 25.4967(8) _cell_length_c 19.1789(5) _cell_measurement_reflns_used 9847 _cell_measurement_temperature 240(2) _cell_measurement_theta_max 24.55 _cell_measurement_theta_min 2.30 _cell_volume 4639.7(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 240(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _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 0.0810 _diffrn_reflns_av_unetI/netI 0.0384 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _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 163738 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.385 _diffrn_reflns_theta_min 1.356 _exptl_absorpt_coefficient_mu 0.073 _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 1.175 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.332 _exptl_crystal_size_mid 0.239 _exptl_crystal_size_min 0.113 _refine_diff_density_max 0.184 _refine_diff_density_min -0.221 _refine_diff_density_rms 0.042 _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 11588 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.1472 _refine_ls_R_factor_gt 0.0647 _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^)+(0.0741P)^2^+2.5127P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1651 _refine_ls_wR_factor_ref 0.2279 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5699 _reflns_number_total 11588 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 240K _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 7229913 _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\240K\240K_a.res in P2(1)/n C:\Users\lukman\Desktop\240K\240K_a.res created by SHELXL-2016/6 at 13:40:02 on 03-Mar-2017 CELL 0.71073 9.7912 25.4967 19.1789 90.000 104.291 90.000 ZERR 8.0000 0.0002 0.0008 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 0 21 7 OMIT -1 8 2 OMIT 1 4 6 OMIT 1 6 0 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.332 0.239 0.113 TEMP -33 L.S. 10 WGHT 0.074100 2.512700 FVAR 0.40641 N1 3 0.740922 0.954096 0.510887 11.00000 0.06741 0.07298 = 0.05473 0.00011 0.01849 -0.01289 N2 3 0.081600 0.872325 0.502795 11.00000 0.06409 0.09704 = 0.07424 0.00248 0.01334 -0.00776 N3 3 -0.024569 0.747771 0.511107 11.00000 0.04473 0.10161 = 0.08407 -0.00516 0.02070 0.00184 AFIX 93 H3D 2 0.017109 0.718156 0.507271 11.00000 -1.20000 H3E 2 0.022144 0.777048 0.514025 11.00000 -1.20000 AFIX 0 N4 3 -0.710321 0.749840 0.514047 11.00000 0.05311 0.11290 = 0.11578 -0.01166 0.03088 -0.00387 N5 3 0.737755 0.547555 0.497331 11.00000 0.06241 0.07014 = 0.05174 0.00511 0.00971 0.01182 N6 3 0.080605 0.625832 0.499960 11.00000 0.07407 0.08491 = 0.12356 0.00362 0.04041 0.00852 N7 3 0.011962 0.705415 0.760926 11.00000 0.07187 0.06998 = 0.04950 0.00278 0.01228 0.01293 N8 3 0.667823 0.626871 0.757040 11.00000 0.06996 0.09605 = 0.11645 0.00189 0.01973 0.00676 N9 3 0.776039 0.505407 0.745936 11.00000 0.04477 0.10700 = 0.07954 0.00885 0.02170 0.00274 AFIX 93 H9E 2 0.733681 0.535132 0.748146 11.00000 -1.20000 H9D 2 0.729597 0.476120 0.743827 11.00000 -1.20000 AFIX 0 N10 3 1.464608 0.502056 0.748442 11.00000 0.04944 0.11434 = 0.10629 0.00074 0.02185 0.00087 N11 3 0.011313 0.299826 0.737907 11.00000 0.05763 0.06813 = 0.06071 0.00498 0.01517 -0.00813 N12 3 0.675329 0.380324 0.753419 11.00000 0.06354 0.08734 = 0.08522 0.00587 0.02137 -0.00461 C1 1 0.606999 0.938910 0.508864 11.00000 0.06029 0.03778 = 0.04933 0.00183 0.01524 -0.00075 C2 1 0.558945 0.933842 0.571914 11.00000 0.06409 0.04839 = 0.04502 -0.00252 0.01076 -0.00395 AFIX 43 H2 2 0.620104 0.942026 0.616613 11.00000 -1.20000 AFIX 0 C3 1 0.424806 0.917219 0.569394 11.00000 0.06424 0.05117 = 0.04753 -0.00110 0.01602 0.00049 AFIX 43 H3 2 0.395238 0.914348 0.612290 11.00000 -1.20000 AFIX 0 C4 1 0.331326 0.904473 0.503965 11.00000 0.05620 0.04716 = 0.05368 0.00199 0.01050 0.00265 C5 1 0.376125 0.910125 0.441026 11.00000 0.06725 0.05518 = 0.04665 -0.00136 0.00702 0.00009 AFIX 43 H5 2 0.313829 0.902309 0.396509 11.00000 -1.20000 AFIX 0 C6 1 0.510091 0.926966 0.443053 11.00000 0.07224 0.05042 = 0.04774 0.00016 0.01661 -0.00116 AFIX 43 H6 2 0.537961 0.930630 0.399786 11.00000 -1.20000 AFIX 0 C7 1 0.192272 0.886644 0.502847 11.00000 0.06187 0.06552 = 0.05365 0.00056 0.00991 0.00046 C8 1 0.788503 0.960368 0.445584 11.00000 0.07946 0.08230 = 0.07475 0.00069 0.03494 -0.00751 AFIX 137 H8A 2 0.781075 0.927097 0.420399 11.00000 -1.50000 H8B 2 0.885907 0.971922 0.457702 11.00000 -1.50000 H8C 2 0.730384 0.986285 0.414934 11.00000 -1.50000 AFIX 0 C9 1 0.841892 0.965293 0.578348 11.00000 0.06357 0.09390 = 0.07230 0.00117 0.01275 -0.01126 AFIX 137 H9A 2 0.810154 0.995345 0.601092 11.00000 -1.50000 H9B 2 0.932972 0.972934 0.569223 11.00000 -1.50000 H9C 2 0.850115 0.935091 0.609870 11.00000 -1.50000 AFIX 0 C10 1 -0.163032 0.748300 0.512546 11.00000 0.04028 0.06608 = 0.04044 0.00073 0.00976 0.00057 C11 1 -0.231669 0.795567 0.519413 11.00000 0.05263 0.04891 = 0.05168 0.00012 0.01245 -0.01025 AFIX 43 H11 2 -0.181724 0.827339 0.522942 11.00000 -1.20000 AFIX 0 C12 1 -0.371131 0.795948 0.521041 11.00000 0.05189 0.04240 = 0.05437 -0.00089 0.01425 0.00379 AFIX 43 H12 2 -0.415679 0.827899 0.526023 11.00000 -1.20000 AFIX 0 C13 1 -0.446847 0.749281 0.515354 11.00000 0.04270 0.04980 = 0.04579 -0.00112 0.01414 -0.00152 C14 1 -0.379046 0.702287 0.509339 11.00000 0.05329 0.04239 = 0.05243 -0.00364 0.01448 -0.00522 AFIX 43 H14 2 -0.429056 0.670551 0.506204 11.00000 -1.20000 AFIX 0 C15 1 -0.239725 0.701799 0.507937 11.00000 0.05510 0.05161 = 0.05079 -0.00219 0.01315 0.01115 AFIX 43 H15 2 -0.195285 0.669671 0.503810 11.00000 -1.20000 AFIX 0 C16 1 -0.593167 0.749752 0.514659 11.00000 0.04832 0.06572 = 0.06539 -0.00493 0.01760 -0.00218 C17 1 0.602853 0.560445 0.497674 11.00000 0.06011 0.03586 = 0.04948 0.00297 0.01161 0.00297 C18 1 0.499972 0.569793 0.432896 11.00000 0.06141 0.04776 = 0.04713 0.00233 0.01193 0.00090 AFIX 43 H18 2 0.523202 0.565140 0.388581 11.00000 -1.20000 AFIX 0 C19 1 0.366736 0.585565 0.433978 11.00000 0.06053 0.05141 = 0.05509 0.00382 0.00773 -0.00204 AFIX 43 H19 2 0.300115 0.591920 0.390304 11.00000 -1.20000 AFIX 0 C20 1 0.328200 0.592356 0.498666 11.00000 0.06126 0.04513 = 0.06698 0.00034 0.02095 -0.00327 C21 1 0.427285 0.581012 0.562564 11.00000 0.07973 0.04755 = 0.05574 -0.00065 0.02398 0.00236 AFIX 43 H21 2 0.401982 0.583883 0.606608 11.00000 -1.20000 AFIX 0 C22 1 0.560754 0.565769 0.562041 11.00000 0.07643 0.04496 = 0.04846 0.00016 0.01020 0.00327 AFIX 43 H22 2 0.625965 0.558677 0.605931 11.00000 -1.20000 AFIX 0 C23 1 0.190091 0.610725 0.499466 11.00000 0.06931 0.06109 = 0.08157 0.00125 0.02727 -0.00190 C24 1 0.844004 0.540308 0.564402 11.00000 0.06729 0.09601 = 0.06330 0.01103 0.00244 0.00925 AFIX 137 H24A 2 0.849260 0.571571 0.593767 11.00000 -1.50000 H24B 2 0.934801 0.534031 0.554151 11.00000 -1.50000 H24C 2 0.818895 0.510482 0.590073 11.00000 -1.50000 AFIX 0 C25 1 0.781583 0.538529 0.431743 11.00000 0.07000 0.07785 = 0.06174 0.00607 0.02183 0.01118 AFIX 137 H25A 2 0.729101 0.509249 0.405928 11.00000 -1.50000 H25B 2 0.881530 0.530565 0.443349 11.00000 -1.50000 H25C 2 0.763552 0.569711 0.401903 11.00000 -1.50000 AFIX 0 C26 1 0.145920 0.692014 0.760214 11.00000 0.06531 0.03691 = 0.04410 0.00007 0.00690 0.00271 C27 1 0.247698 0.680683 0.824241 11.00000 0.07664 0.04926 = 0.04475 0.00020 0.00674 0.00076 AFIX 43 H27 2 0.224006 0.684116 0.868626 11.00000 -1.20000 AFIX 0 C28 1 0.380640 0.664744 0.823022 11.00000 0.07151 0.05407 = 0.05306 0.00184 -0.00290 -0.00114 AFIX 43 H28 2 0.446378 0.657043 0.866516 11.00000 -1.20000 AFIX 0 C29 1 0.419789 0.659787 0.758562 11.00000 0.06349 0.04674 = 0.06622 -0.00001 0.00999 -0.00092 C30 1 0.321962 0.672571 0.694904 11.00000 0.07489 0.04786 = 0.05492 -0.00059 0.01555 0.00253 AFIX 43 H30 2 0.347968 0.670410 0.650975 11.00000 -1.20000 AFIX 0 C31 1 0.188299 0.688261 0.695301 11.00000 0.07476 0.04671 = 0.04463 -0.00005 0.00605 0.00553 AFIX 43 H31 2 0.123930 0.696643 0.651638 11.00000 -1.20000 AFIX 0 C32 1 0.557735 0.641530 0.757426 11.00000 0.06658 0.06638 = 0.08271 0.00302 0.01261 -0.00165 C33 1 -0.095211 0.713978 0.694702 11.00000 0.07096 0.08962 = 0.06732 0.00781 0.00492 0.01345 AFIX 137 H33A 2 -0.072788 0.745369 0.671196 11.00000 -1.50000 H33B 2 -0.186241 0.718208 0.705551 11.00000 -1.50000 H33C 2 -0.098274 0.684082 0.663072 11.00000 -1.50000 AFIX 0 C34 1 -0.028792 0.713104 0.828084 11.00000 0.08896 0.08764 = 0.06553 0.00144 0.02876 0.00786 AFIX 137 H34A 2 -0.013684 0.680873 0.855795 11.00000 -1.50000 H34B 2 -0.127640 0.722666 0.817855 11.00000 -1.50000 H34C 2 0.027737 0.740910 0.855444 11.00000 -1.50000 AFIX 0 C35 1 0.915018 0.504719 0.745780 11.00000 0.04013 0.06774 = 0.03997 0.00377 0.01041 0.00250 C36 1 0.984859 0.457317 0.741472 11.00000 0.05387 0.05129 = 0.05283 0.00415 0.01396 -0.00939 AFIX 43 H36 2 0.935047 0.425520 0.738041 11.00000 -1.20000 AFIX 0 C37 1 1.125475 0.456912 0.742220 11.00000 0.05151 0.04310 = 0.05387 0.00122 0.01520 0.00518 AFIX 43 H37 2 1.171284 0.424771 0.740064 11.00000 -1.20000 AFIX 0 C38 1 1.200648 0.503342 0.746118 11.00000 0.04117 0.04915 = 0.04368 -0.00020 0.01142 0.00076 C39 1 1.131336 0.550585 0.749412 11.00000 0.05242 0.04396 = 0.05527 -0.00288 0.01148 -0.00552 AFIX 43 H39 2 1.181194 0.582312 0.751849 11.00000 -1.20000 AFIX 0 C40 1 0.990764 0.551407 0.749142 11.00000 0.05317 0.05191 = 0.05344 -0.00151 0.01342 0.01124 AFIX 43 H40 2 0.945377 0.583647 0.751237 11.00000 -1.20000 AFIX 0 C41 1 1.347246 0.502721 0.748034 11.00000 0.04604 0.06819 = 0.06203 -0.00188 0.01402 -0.00008 C42 1 0.147627 0.313896 0.742056 11.00000 0.05569 0.03682 = 0.05281 0.00145 0.01634 0.00136 C43 1 0.196731 0.320685 0.679321 11.00000 0.06430 0.04925 = 0.04775 -0.00005 0.01215 -0.00323 AFIX 43 H43 2 0.135727 0.314116 0.634016 11.00000 -1.20000 AFIX 0 C44 1 0.331969 0.336703 0.683619 11.00000 0.06527 0.04848 = 0.05038 0.00111 0.02056 -0.00180 AFIX 43 H44 2 0.362460 0.340659 0.641126 11.00000 -1.20000 AFIX 0 C45 1 0.424913 0.347213 0.749296 11.00000 0.05628 0.04625 = 0.05350 0.00132 0.01599 0.00121 C46 1 0.378673 0.339609 0.812003 11.00000 0.06032 0.05383 = 0.04728 0.00089 0.01129 0.00091 AFIX 43 H46 2 0.440760 0.345934 0.857084 11.00000 -1.20000 AFIX 0 C47 1 0.244095 0.323067 0.808514 11.00000 0.06537 0.04991 = 0.04989 0.00075 0.01963 0.00059 AFIX 43 H47 2 0.215673 0.317743 0.851348 11.00000 -1.20000 AFIX 0 C48 1 0.564356 0.365556 0.752214 11.00000 0.05946 0.06193 = 0.06108 0.00292 0.01670 0.00248 C49 1 -0.038588 0.291566 0.802012 11.00000 0.06800 0.07849 = 0.07872 0.00373 0.03070 -0.00586 AFIX 137 H49A 2 0.011461 0.262259 0.828983 11.00000 -1.50000 H49B 2 -0.138752 0.283983 0.788496 11.00000 -1.50000 H49C 2 -0.021944 0.322914 0.831556 11.00000 -1.50000 AFIX 0 C50 1 -0.088331 0.291307 0.669077 11.00000 0.06251 0.09260 = 0.07676 0.00640 0.00709 -0.00914 AFIX 137 H50A 2 -0.086236 0.321043 0.637810 11.00000 -1.50000 H50B 2 -0.182408 0.287477 0.676350 11.00000 -1.50000 H50C 2 -0.062956 0.259708 0.647063 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\240K\240K_a.res in P2(1)/n REM R1 = 0.0647 for 5699 Fo > 4sig(Fo) and 0.1472 for all 11588 data REM 567 parameters refined using 0 restraints END WGHT 0.0736 2.5192 REM Highest difference peak 0.184, deepest hole -0.221, 1-sigma level 0.042 Q1 1 0.9009 0.9385 0.4558 11.00000 0.05 0.18 Q2 1 0.8866 0.5634 0.4374 11.00000 0.05 0.17 Q3 1 0.6086 0.5410 0.7563 11.00000 0.05 0.16 Q4 1 0.4781 0.9006 0.3365 11.00000 0.05 0.16 Q5 1 0.8445 1.0062 0.4552 11.00000 0.05 0.16 Q6 1 -0.0977 0.7599 0.8207 11.00000 0.05 0.15 Q7 1 -0.8251 0.7440 0.4968 11.00000 0.05 0.15 Q8 1 1.2435 0.5006 0.7543 11.00000 0.05 0.15 Q9 1 0.9139 1.0180 0.6023 11.00000 0.05 0.15 Q10 1 0.5332 0.8807 0.4825 11.00000 0.05 0.15 ; _shelx_res_checksum 21000 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 0.7409(2) 0.95410(9) 0.51089(11) 0.0644(6) Uani 1 1 d . . N2 N 0.0816(3) 0.87232(11) 0.50279(14) 0.0791(7) Uani 1 1 d . . N3 N -0.0246(2) 0.74777(11) 0.51111(13) 0.0760(7) Uani 1 1 d . . H3D H 0.017109 0.718156 0.507271 0.091 Uiso 1 1 calc R U H3E H 0.022144 0.777048 0.514025 0.091 Uiso 1 1 calc R U N4 N -0.7103(3) 0.74984(12) 0.51405(17) 0.0922(9) Uani 1 1 d . . N5 N 0.7378(2) 0.54756(9) 0.49733(11) 0.0622(6) Uani 1 1 d . . N6 N 0.0806(3) 0.62583(11) 0.49996(17) 0.0914(9) Uani 1 1 d . . N7 N 0.0120(2) 0.70541(9) 0.76093(11) 0.0643(6) Uani 1 1 d . . N8 N 0.6678(3) 0.62687(12) 0.75704(17) 0.0947(9) Uani 1 1 d . . N9 N 0.7760(2) 0.50541(10) 0.74594(13) 0.0760(7) Uani 1 1 d . . H9E H 0.733681 0.535132 0.748146 0.091 Uiso 1 1 calc R U H9D H 0.729597 0.476120 0.743827 0.091 Uiso 1 1 calc R U N10 N 1.4646(3) 0.50206(12) 0.74844(16) 0.0896(9) Uani 1 1 d . . N11 N 0.0113(2) 0.29983(9) 0.73791(12) 0.0621(6) Uani 1 1 d . . N12 N 0.6753(3) 0.38032(11) 0.75342(14) 0.0782(7) Uani 1 1 d . . C1 C 0.6070(3) 0.93891(9) 0.50886(12) 0.0488(6) Uani 1 1 d . . C2 C 0.5589(3) 0.93384(9) 0.57191(13) 0.0530(6) Uani 1 1 d . . H2 H 0.620104 0.942026 0.616613 0.064 Uiso 1 1 calc R U C3 C 0.4248(3) 0.91722(9) 0.56939(13) 0.0539(6) Uani 1 1 d . . H3 H 0.395238 0.914348 0.612290 0.065 Uiso 1 1 calc R U C4 C 0.3313(3) 0.90447(9) 0.50397(13) 0.0529(6) Uani 1 1 d . . C5 C 0.3761(3) 0.91013(10) 0.44103(13) 0.0576(6) Uani 1 1 d . . H5 H 0.313829 0.902309 0.396509 0.069 Uiso 1 1 calc R U C6 C 0.5101(3) 0.92697(10) 0.44305(13) 0.0565(6) Uani 1 1 d . . H6 H 0.537961 0.930630 0.399786 0.068 Uiso 1 1 calc R U C7 C 0.1923(3) 0.88664(11) 0.50285(14) 0.0611(7) Uani 1 1 d . . C8 C 0.7885(3) 0.96037(13) 0.44558(16) 0.0760(8) Uani 1 1 d . . H8A H 0.781075 0.927097 0.420399 0.114 Uiso 1 1 calc R U H8B H 0.885907 0.971922 0.457702 0.114 Uiso 1 1 calc R U H8C H 0.730384 0.986285 0.414934 0.114 Uiso 1 1 calc R U C9 C 0.8419(3) 0.96529(13) 0.57835(16) 0.0773(8) Uani 1 1 d . . H9A H 0.810154 0.995345 0.601092 0.116 Uiso 1 1 calc R U H9B H 0.932972 0.972934 0.569223 0.116 Uiso 1 1 calc R U H9C H 0.850115 0.935091 0.609870 0.116 Uiso 1 1 calc R U C10 C -0.1630(2) 0.74830(10) 0.51255(12) 0.0490(6) Uani 1 1 d . . C11 C -0.2317(2) 0.79557(10) 0.51941(12) 0.0511(6) Uani 1 1 d . . H11 H -0.181724 0.827339 0.522942 0.061 Uiso 1 1 calc R U C12 C -0.3711(2) 0.79595(9) 0.52104(12) 0.0494(5) Uani 1 1 d . . H12 H -0.415679 0.827899 0.526023 0.059 Uiso 1 1 calc R U C13 C -0.4468(2) 0.74928(9) 0.51535(12) 0.0455(5) Uani 1 1 d . . C14 C -0.3790(2) 0.70229(9) 0.50934(12) 0.0491(5) Uani 1 1 d . . H14 H -0.429056 0.670551 0.506204 0.059 Uiso 1 1 calc R U C15 C -0.2397(2) 0.70180(10) 0.50794(12) 0.0525(6) Uani 1 1 d . . H15 H -0.195285 0.669671 0.503810 0.063 Uiso 1 1 calc R U C16 C -0.5932(3) 0.74975(10) 0.51466(15) 0.0592(7) Uani 1 1 d . . C17 C 0.6029(3) 0.56045(9) 0.49767(12) 0.0488(6) Uani 1 1 d . . C18 C 0.5000(3) 0.56979(9) 0.43290(13) 0.0524(6) Uani 1 1 d . . H18 H 0.523202 0.565140 0.388581 0.063 Uiso 1 1 calc R U C19 C 0.3667(3) 0.58557(10) 0.43398(14) 0.0568(6) Uani 1 1 d . . H19 H 0.300115 0.591920 0.390304 0.068 Uiso 1 1 calc R U C20 C 0.3282(3) 0.59236(10) 0.49867(14) 0.0569(6) Uani 1 1 d . . C21 C 0.4273(3) 0.58101(10) 0.56256(14) 0.0597(7) Uani 1 1 d . . H21 H 0.401982 0.583883 0.606608 0.072 Uiso 1 1 calc R U C22 C 0.5608(3) 0.56577(9) 0.56204(13) 0.0575(6) Uani 1 1 d . . H22 H 0.625965 0.558677 0.605931 0.069 Uiso 1 1 calc R U C23 C 0.1901(3) 0.61072(12) 0.49947(16) 0.0691(7) Uani 1 1 d . . C24 C 0.8440(3) 0.54031(13) 0.56440(15) 0.0779(9) Uani 1 1 d . . H24A H 0.849260 0.571571 0.593767 0.117 Uiso 1 1 calc R U H24B H 0.934801 0.534031 0.554151 0.117 Uiso 1 1 calc R U H24C H 0.818895 0.510482 0.590073 0.117 Uiso 1 1 calc R U C25 C 0.7816(3) 0.53853(12) 0.43174(14) 0.0689(7) Uani 1 1 d . . H25A H 0.729101 0.509249 0.405928 0.103 Uiso 1 1 calc R U H25B H 0.881530 0.530565 0.443349 0.103 Uiso 1 1 calc R U H25C H 0.763552 0.569711 0.401903 0.103 Uiso 1 1 calc R U C26 C 0.1459(3) 0.69201(9) 0.76021(12) 0.0499(6) Uani 1 1 d . . C27 C 0.2477(3) 0.68068(10) 0.82424(13) 0.0583(6) Uani 1 1 d . . H27 H 0.224006 0.684116 0.868626 0.070 Uiso 1 1 calc R U C28 C 0.3806(3) 0.66474(10) 0.82302(14) 0.0627(7) Uani 1 1 d . . H28 H 0.446378 0.657043 0.866516 0.075 Uiso 1 1 calc R U C29 C 0.4198(3) 0.65979(10) 0.75856(15) 0.0599(7) Uani 1 1 d . . C30 C 0.3220(3) 0.67257(10) 0.69490(14) 0.0593(6) Uani 1 1 d . . H30 H 0.347968 0.670410 0.650975 0.071 Uiso 1 1 calc R U C31 C 0.1883(3) 0.68826(9) 0.69530(13) 0.0569(6) Uani 1 1 d . . H31 H 0.123930 0.696643 0.651638 0.068 Uiso 1 1 calc R U C32 C 0.5577(3) 0.64153(12) 0.75743(17) 0.0729(8) Uani 1 1 d . . C33 C -0.0952(3) 0.71398(13) 0.69470(16) 0.0781(9) Uani 1 1 d . . H33A H -0.072788 0.745369 0.671196 0.117 Uiso 1 1 calc R U H33B H -0.186241 0.718208 0.705551 0.117 Uiso 1 1 calc R U H33C H -0.098274 0.684082 0.663072 0.117 Uiso 1 1 calc R U C34 C -0.0288(3) 0.71310(13) 0.82808(16) 0.0790(9) Uani 1 1 d . . H34A H -0.013684 0.680873 0.855795 0.119 Uiso 1 1 calc R U H34B H -0.127640 0.722666 0.817855 0.119 Uiso 1 1 calc R U H34C H 0.027737 0.740910 0.855444 0.119 Uiso 1 1 calc R U C35 C 0.9150(2) 0.50472(10) 0.74578(12) 0.0492(6) Uani 1 1 d . . C36 C 0.9849(3) 0.45732(10) 0.74147(12) 0.0525(6) Uani 1 1 d . . H36 H 0.935047 0.425520 0.738041 0.063 Uiso 1 1 calc R U C37 C 1.1255(2) 0.45691(9) 0.74222(12) 0.0491(6) Uani 1 1 d . . H37 H 1.171284 0.424771 0.740064 0.059 Uiso 1 1 calc R U C38 C 1.2006(2) 0.50334(9) 0.74612(12) 0.0445(5) Uani 1 1 d . . C39 C 1.1313(2) 0.55058(9) 0.74941(12) 0.0509(6) Uani 1 1 d . . H39 H 1.181194 0.582312 0.751849 0.061 Uiso 1 1 calc R U C40 C 0.9908(3) 0.55141(10) 0.74914(12) 0.0528(6) Uani 1 1 d . . H40 H 0.945377 0.583647 0.751237 0.063 Uiso 1 1 calc R U C41 C 1.3472(3) 0.50272(11) 0.74803(14) 0.0586(7) Uani 1 1 d . . C42 C 0.1476(2) 0.31390(9) 0.74206(13) 0.0479(5) Uani 1 1 d . . C43 C 0.1967(3) 0.32068(9) 0.67932(13) 0.0541(6) Uani 1 1 d . . H43 H 0.135727 0.314116 0.634016 0.065 Uiso 1 1 calc R U C44 C 0.3320(3) 0.33670(9) 0.68362(13) 0.0536(6) Uani 1 1 d . . H44 H 0.362460 0.340659 0.641126 0.064 Uiso 1 1 calc R U C45 C 0.4249(3) 0.34721(9) 0.74930(13) 0.0516(6) Uani 1 1 d . . C46 C 0.3787(3) 0.33961(10) 0.81200(13) 0.0542(6) Uani 1 1 d . . H46 H 0.440760 0.345934 0.857084 0.065 Uiso 1 1 calc R U C47 C 0.2441(3) 0.32307(9) 0.80851(13) 0.0541(6) Uani 1 1 d . . H47 H 0.215673 0.317743 0.851348 0.065 Uiso 1 1 calc R U C48 C 0.5644(3) 0.36556(11) 0.75221(14) 0.0605(7) Uani 1 1 d . . C49 C -0.0386(3) 0.29157(12) 0.80201(16) 0.0729(8) Uani 1 1 d . . H49A H 0.011461 0.262259 0.828983 0.109 Uiso 1 1 calc R U H49B H -0.138752 0.283983 0.788496 0.109 Uiso 1 1 calc R U H49C H -0.021944 0.322914 0.831556 0.109 Uiso 1 1 calc R U C50 C -0.0883(3) 0.29131(13) 0.66908(16) 0.0791(9) Uani 1 1 d . . H50A H -0.086236 0.321043 0.637810 0.119 Uiso 1 1 calc R U H50B H -0.182408 0.287477 0.676350 0.119 Uiso 1 1 calc R U H50C H -0.062956 0.259708 0.647063 0.119 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 0.0674(14) 0.0730(16) 0.0547(13) 0.0001(11) 0.0185(11) -0.0129(12) N2 0.0641(16) 0.097(2) 0.0742(16) 0.0025(14) 0.0133(12) -0.0078(14) N3 0.0447(12) 0.102(2) 0.0841(17) -0.0052(14) 0.0207(11) 0.0018(12) N4 0.0531(15) 0.113(2) 0.116(2) -0.0117(17) 0.0309(15) -0.0039(14) N5 0.0624(14) 0.0701(15) 0.0517(12) 0.0051(10) 0.0097(10) 0.0118(11) N6 0.0741(18) 0.085(2) 0.124(2) 0.0036(17) 0.0404(17) 0.0085(15) N7 0.0719(15) 0.0700(15) 0.0495(12) 0.0028(10) 0.0123(10) 0.0129(12) N8 0.0700(18) 0.096(2) 0.116(2) 0.0019(17) 0.0197(16) 0.0068(16) N9 0.0448(12) 0.107(2) 0.0795(16) 0.0088(14) 0.0217(11) 0.0027(12) N10 0.0494(15) 0.114(2) 0.106(2) 0.0007(17) 0.0219(14) 0.0009(14) N11 0.0576(13) 0.0681(15) 0.0607(13) 0.0050(11) 0.0152(10) -0.0081(11) N12 0.0635(16) 0.0873(19) 0.0852(18) 0.0059(14) 0.0214(13) -0.0046(14) C1 0.0603(15) 0.0378(12) 0.0493(13) 0.0018(10) 0.0152(11) -0.0007(11) C2 0.0641(16) 0.0484(14) 0.0450(13) -0.0025(10) 0.0108(11) -0.0039(12) C3 0.0642(16) 0.0512(14) 0.0475(13) -0.0011(11) 0.0160(11) 0.0005(12) C4 0.0562(14) 0.0472(14) 0.0537(14) 0.0020(11) 0.0105(11) 0.0027(11) C5 0.0672(17) 0.0552(15) 0.0466(13) -0.0014(11) 0.0070(11) 0.0001(13) C6 0.0722(17) 0.0504(15) 0.0477(14) 0.0002(11) 0.0166(12) -0.0012(12) C7 0.0619(17) 0.0655(18) 0.0536(15) 0.0006(12) 0.0099(12) 0.0005(14) C8 0.079(2) 0.082(2) 0.0748(19) 0.0007(16) 0.0349(16) -0.0075(16) C9 0.0636(18) 0.094(2) 0.0723(19) 0.0012(17) 0.0127(14) -0.0113(16) C10 0.0403(12) 0.0661(16) 0.0404(12) 0.0007(11) 0.0098(9) 0.0006(11) C11 0.0526(14) 0.0489(14) 0.0517(13) 0.0001(11) 0.0125(11) -0.0103(11) C12 0.0519(14) 0.0424(13) 0.0544(13) -0.0009(10) 0.0142(11) 0.0038(10) C13 0.0427(13) 0.0498(14) 0.0458(12) -0.0011(10) 0.0141(10) -0.0015(10) C14 0.0533(14) 0.0424(13) 0.0524(13) -0.0036(10) 0.0145(11) -0.0052(11) C15 0.0551(14) 0.0516(15) 0.0508(13) -0.0022(11) 0.0131(11) 0.0112(11) C16 0.0483(15) 0.0657(18) 0.0654(16) -0.0049(13) 0.0176(12) -0.0022(12) C17 0.0601(15) 0.0359(12) 0.0495(13) 0.0030(10) 0.0116(11) 0.0030(10) C18 0.0614(15) 0.0478(14) 0.0471(13) 0.0023(10) 0.0119(11) 0.0009(11) C19 0.0605(16) 0.0514(15) 0.0551(15) 0.0038(11) 0.0077(12) -0.0020(12) C20 0.0613(16) 0.0451(14) 0.0670(16) 0.0003(12) 0.0209(13) -0.0033(12) C21 0.0797(19) 0.0475(14) 0.0557(15) -0.0006(12) 0.0240(13) 0.0024(13) C22 0.0764(18) 0.0450(14) 0.0485(14) 0.0002(11) 0.0102(12) 0.0033(12) C23 0.0693(19) 0.0611(18) 0.082(2) 0.0013(14) 0.0273(15) -0.0019(14) C24 0.0673(18) 0.096(2) 0.0633(18) 0.0110(16) 0.0024(14) 0.0093(16) C25 0.0700(18) 0.078(2) 0.0617(16) 0.0061(14) 0.0218(14) 0.0112(15) C26 0.0653(15) 0.0369(12) 0.0441(12) 0.0001(9) 0.0069(11) 0.0027(11) C27 0.0766(18) 0.0493(15) 0.0448(13) 0.0002(11) 0.0067(12) 0.0008(13) C28 0.0715(18) 0.0541(16) 0.0531(15) 0.0018(12) -0.0029(13) -0.0011(13) C29 0.0635(17) 0.0467(15) 0.0662(17) 0.0000(12) 0.0100(13) -0.0009(12) C30 0.0749(18) 0.0479(15) 0.0549(15) -0.0006(11) 0.0155(13) 0.0025(13) C31 0.0748(17) 0.0467(14) 0.0446(13) -0.0001(10) 0.0060(12) 0.0055(12) C32 0.0666(19) 0.0664(19) 0.083(2) 0.0030(15) 0.0126(16) -0.0017(15) C33 0.0710(19) 0.090(2) 0.0673(18) 0.0078(16) 0.0049(14) 0.0135(16) C34 0.089(2) 0.088(2) 0.0655(18) 0.0014(16) 0.0288(16) 0.0079(17) C35 0.0401(12) 0.0677(17) 0.0400(12) 0.0038(11) 0.0104(9) 0.0025(11) C36 0.0539(14) 0.0513(15) 0.0528(14) 0.0041(11) 0.0140(11) -0.0094(11) C37 0.0515(13) 0.0431(13) 0.0539(14) 0.0012(10) 0.0152(11) 0.0052(10) C38 0.0412(12) 0.0492(14) 0.0437(12) -0.0002(10) 0.0114(9) 0.0008(10) C39 0.0524(14) 0.0440(13) 0.0553(14) -0.0029(10) 0.0115(11) -0.0055(11) C40 0.0532(14) 0.0519(15) 0.0534(14) -0.0015(11) 0.0134(11) 0.0112(11) C41 0.0460(15) 0.0682(18) 0.0620(16) -0.0019(13) 0.0140(12) -0.0001(12) C42 0.0557(14) 0.0368(12) 0.0528(13) 0.0015(10) 0.0163(11) 0.0014(10) C43 0.0643(16) 0.0493(14) 0.0478(13) 0.0000(11) 0.0121(11) -0.0032(12) C44 0.0653(16) 0.0485(14) 0.0504(14) 0.0011(11) 0.0206(12) -0.0018(12) C45 0.0563(15) 0.0462(14) 0.0535(14) 0.0013(11) 0.0160(11) 0.0012(11) C46 0.0603(15) 0.0538(15) 0.0473(13) 0.0009(11) 0.0113(11) 0.0009(12) C47 0.0654(16) 0.0499(14) 0.0499(14) 0.0007(11) 0.0196(12) 0.0006(12) C48 0.0595(17) 0.0619(17) 0.0611(16) 0.0029(13) 0.0167(13) 0.0025(13) C49 0.0680(18) 0.078(2) 0.0787(19) 0.0037(16) 0.0307(15) -0.0059(15) C50 0.0625(18) 0.093(2) 0.077(2) 0.0064(17) 0.0071(15) -0.0091(16) 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 121.4(2) C1 N1 C9 121.5(2) C8 N1 C9 117.1(2) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 122.6(2) C17 N5 C24 120.6(2) C25 N5 C24 116.7(2) C26 N7 C33 121.4(2) C26 N7 C34 121.3(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 121.3(2) C42 N11 C50 121.4(2) C49 N11 C50 117.3(2) N1 C1 C2 121.8(2) N1 C1 C6 121.2(2) C2 C1 C6 117.0(2) C3 C2 C1 121.3(2) C3 C2 H2 119.4 C1 C2 H2 119.4 C2 C3 C4 120.9(2) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 118.6(2) C5 C4 C7 121.5(2) C3 C4 C7 119.8(2) C6 C5 C4 120.8(2) C6 C5 H5 119.6 C4 C5 H5 119.6 C5 C6 C1 121.3(2) C5 C6 H6 119.3 C1 C6 H6 119.3 N2 C7 C4 179.2(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 120.8(2) C15 C10 C11 118.3(2) C12 C11 C10 120.7(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 119.2(2) C14 C13 C16 120.3(2) C12 C13 C16 120.4(2) C15 C14 C13 120.5(2) C15 C14 H14 119.7 C13 C14 H14 119.7 C14 C15 C10 120.9(2) C14 C15 H15 119.5 C10 C15 H15 119.5 N4 C16 C13 179.6(3) N5 C17 C22 121.6(2) N5 C17 C18 121.2(2) C22 C17 C18 117.2(2) C19 C18 C17 120.7(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 120.8(2) C19 C20 C23 120.9(3) C22 C21 C20 120.8(2) 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 179.3(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 117.2(2) C28 C27 C26 121.2(2) C28 C27 H27 119.4 C26 C27 H27 119.4 C27 C28 C29 121.0(2) C27 C28 H28 119.5 C29 C28 H28 119.5 C28 C29 C30 118.6(3) C28 C29 C32 120.8(3) C30 C29 C32 120.6(3) C31 C30 C29 121.0(3) C31 C30 H30 119.5 C29 C30 H30 119.5 C30 C31 C26 121.0(2) C30 C31 H31 119.5 C26 C31 H31 119.5 N8 C32 C29 179.5(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 120.6(2) C37 C36 H36 119.7 C35 C36 H36 119.7 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 120.8(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 178.9(3) N11 C42 C47 121.7(2) N11 C42 C43 121.1(2) C47 C42 C43 117.3(2) C44 C43 C42 120.9(2) C44 C43 H43 119.6 C42 C43 H43 119.6 C43 C44 C45 121.4(2) C43 C44 H44 119.3 C45 C44 H44 119.3 C44 C45 C46 118.4(2) C44 C45 C48 120.3(2) C46 C45 C48 121.3(2) C47 C46 C45 120.8(2) C47 C46 H46 119.6 C45 C46 H46 119.6 C46 C47 C42 121.2(2) C46 C47 H47 119.4 C42 C47 H47 119.4 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 1.359(3) N1 C8 1.449(3) N1 C9 1.450(3) N2 C7 1.143(3) N3 C10 1.363(3) N3 H3D 0.8700 N3 H3E 0.8700 N4 C16 1.144(3) N5 C17 1.363(3) N5 C25 1.444(3) N5 C24 1.453(3) N6 C23 1.141(3) N7 C26 1.359(3) N7 C33 1.451(3) N7 C34 1.453(3) N8 C32 1.143(4) N9 C35 1.362(3) N9 H9E 0.8700 N9 H9D 0.8700 N10 C41 1.147(3) N11 C42 1.365(3) N11 C49 1.446(3) N11 C50 1.451(3) N12 C48 1.145(3) C1 C2 1.408(3) C1 C6 1.412(3) C2 C3 1.370(3) C2 H2 0.9400 C3 C4 1.397(3) C3 H3 0.9400 C4 C5 1.390(3) C4 C7 1.431(4) C5 C6 1.372(4) 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 1.394(3) C10 C11 1.402(3) C11 C12 1.374(3) C11 H11 0.9400 C12 C13 1.392(3) C12 H12 0.9400 C13 C14 1.388(3) C13 C16 1.429(3) C14 C15 1.371(3) C14 H14 0.9400 C15 H15 0.9400 C17 C22 1.401(3) C17 C18 1.413(3) C18 C19 1.370(3) C18 H18 0.9400 C19 C20 1.394(3) C19 H19 0.9400 C20 C21 1.393(4) C20 C23 1.435(4) C21 C22 1.366(4) 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 1.409(3) C27 C28 1.369(4) C27 H27 0.9400 C28 C29 1.388(4) C28 H28 0.9400 C29 C30 1.392(4) C29 C32 1.434(4) C30 C31 1.370(4) 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 1.401(3) C36 C37 1.373(3) C36 H36 0.9400 C37 C38 1.386(3) C37 H37 0.9400 C38 C39 1.392(3) C38 C41 1.427(3) C39 C40 1.375(3) C39 H39 0.9400 C40 H40 0.9400 C42 C47 1.406(3) C42 C43 1.412(3) C43 C44 1.369(3) C43 H43 0.9400 C44 C45 1.386(3) C44 H44 0.9400 C45 C46 1.399(3) C45 C48 1.431(4) C46 C47 1.369(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