#------------------------------------------------------------------------------ #$Date: 2018-01-09 05:00:40 +0200 (Tue, 09 Jan 2018) $ #$Revision: 204963 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229919.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_7229919 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 104.384(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.8177(10) _cell_length_b 25.660(3) _cell_length_c 19.305(2) _cell_measurement_reflns_used 9789 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 23.90 _cell_measurement_theta_min 2.62 _cell_volume 4710.9(9) _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 300(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 0.0759 _diffrn_reflns_av_unetI/netI 0.0350 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _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 166146 _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 28.435 _diffrn_reflns_theta_min 1.347 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.9917 _exptl_absorpt_correction_T_min 0.9764 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.158 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.335 _exptl_crystal_size_mid 0.242 _exptl_crystal_size_min 0.116 _refine_diff_density_max 0.140 _refine_diff_density_min -0.162 _refine_diff_density_rms 0.037 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11782 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.1592 _refine_ls_R_factor_gt 0.0727 _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^)+(0.0899P)^2^+2.4729P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2049 _refine_ls_wR_factor_ref 0.2735 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5390 _reflns_number_total 11782 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 300K _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_original_cell_volume 4710.8(9) _cod_database_code 7229919 _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\300K\300K_a.res in P2(1)/n C:\Users\lukman\Desktop\300K\300K_a.res created by SHELXL-2016/6 at 13:48:30 on 03-Mar-2017 CELL 0.71073 9.8177 25.6597 19.3047 90.000 104.384 90.000 ZERR 8.0000 0.0010 0.0031 0.0023 0.000 0.004 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 2 0 OMIT 1 6 0 OMIT -1 8 2 OMIT 2 6 6 OMIT 2 12 0 OMIT 1 4 6 OMIT 0 21 7 OMIT -2 14 2 OMIT 0 18 6 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.335 0.242 0.116 TEMP 27 L.S. 10 WGHT 0.089900 2.472900 FVAR 0.43866 N1 3 0.741484 0.954066 0.510829 11.00000 0.08202 0.09389 = 0.07510 0.00072 0.02105 -0.01360 N2 3 0.085305 0.872208 0.503044 11.00000 0.08121 0.12804 = 0.10238 0.00464 0.01607 -0.01457 N3 3 -0.020547 0.748043 0.511577 11.00000 0.06103 0.13343 = 0.10765 -0.00477 0.02651 0.00349 AFIX 93 H3E 2 0.020535 0.718990 0.507619 11.00000 -1.20000 H3D 2 0.025500 0.776813 0.514619 11.00000 -1.20000 AFIX 0 N4 3 -0.703490 0.749456 0.514607 11.00000 0.07121 0.14510 = 0.15205 -0.01478 0.04026 -0.00535 N5 3 0.737820 0.547192 0.497061 11.00000 0.07996 0.09310 = 0.07044 0.00663 0.01487 0.01431 N6 3 0.083903 0.625915 0.500284 11.00000 0.09520 0.11329 = 0.16894 0.00552 0.05314 0.01305 N7 3 0.011851 0.705336 0.761359 11.00000 0.09096 0.08925 = 0.06372 0.00360 0.01556 0.01439 N8 3 0.664846 0.626280 0.758211 11.00000 0.09033 0.13039 = 0.15906 0.00069 0.02928 0.01169 N9 3 0.772051 0.504691 0.745927 11.00000 0.06193 0.13844 = 0.10070 0.01097 0.02693 0.00455 AFIX 93 H9E 2 0.729775 0.533809 0.747859 11.00000 -1.20000 H9D 2 0.726705 0.475830 0.743939 11.00000 -1.20000 AFIX 0 N10 3 1.458453 0.501933 0.748652 11.00000 0.06529 0.15123 = 0.14060 0.00099 0.02864 0.00259 N11 3 0.010662 0.299129 0.737887 11.00000 0.07589 0.08636 = 0.08115 0.00418 0.02151 -0.01039 N12 3 0.671490 0.379874 0.753647 11.00000 0.08066 0.11544 = 0.11625 0.00668 0.02864 -0.00843 C1 1 0.608352 0.938760 0.508906 11.00000 0.07709 0.05069 = 0.06346 0.00055 0.02038 -0.00180 C2 1 0.561224 0.933585 0.571305 11.00000 0.07966 0.06559 = 0.05988 -0.00377 0.01215 -0.00625 AFIX 43 H2 2 0.621857 0.941672 0.615201 11.00000 -1.20000 AFIX 0 C3 1 0.427670 0.916858 0.569084 11.00000 0.08508 0.06765 = 0.06106 -0.00174 0.02223 -0.00095 AFIX 43 H3 2 0.399235 0.913782 0.611403 11.00000 -1.20000 AFIX 0 C4 1 0.333718 0.904375 0.504236 11.00000 0.07299 0.06170 = 0.07049 0.00156 0.01460 -0.00027 C5 1 0.378227 0.910261 0.442071 11.00000 0.08403 0.07444 = 0.06292 -0.00134 0.01075 -0.00155 AFIX 43 H5 2 0.316483 0.902720 0.398282 11.00000 -1.20000 AFIX 0 C6 1 0.511669 0.927004 0.443825 11.00000 0.09065 0.06915 = 0.06222 0.00118 0.02142 -0.00316 AFIX 43 H6 2 0.538736 0.930652 0.401207 11.00000 -1.20000 AFIX 0 C7 1 0.195153 0.886688 0.503109 11.00000 0.07686 0.08333 = 0.07724 0.00131 0.01137 -0.00199 C8 1 0.789379 0.960740 0.446227 11.00000 0.10477 0.11211 = 0.09728 -0.00151 0.04908 -0.01090 AFIX 137 H8A 2 0.782897 0.928108 0.421296 11.00000 -1.50000 H8B 2 0.885327 0.972368 0.458474 11.00000 -1.50000 H8C 2 0.731665 0.986169 0.416085 11.00000 -1.50000 AFIX 0 C9 1 0.842720 0.965150 0.577873 11.00000 0.08320 0.11957 = 0.09741 0.00259 0.01491 -0.01603 AFIX 137 H9A 2 0.809283 0.993561 0.601496 11.00000 -1.50000 H9B 2 0.931265 0.974400 0.568586 11.00000 -1.50000 H9C 2 0.854603 0.934822 0.607900 11.00000 -1.50000 AFIX 0 C10 1 -0.158550 0.748493 0.513028 11.00000 0.05427 0.08474 = 0.05451 -0.00100 0.01338 0.00095 C11 1 -0.227354 0.795013 0.519637 11.00000 0.06886 0.06600 = 0.06988 0.00090 0.01682 -0.01235 AFIX 43 H11 2 -0.178302 0.826289 0.522898 11.00000 -1.20000 AFIX 0 C12 1 -0.366132 0.795526 0.521424 11.00000 0.06941 0.05350 = 0.07146 -0.00078 0.01921 0.00466 AFIX 43 H12 2 -0.410012 0.826902 0.526566 11.00000 -1.20000 AFIX 0 C13 1 -0.441307 0.749009 0.515529 11.00000 0.05725 0.06329 = 0.06237 -0.00273 0.01708 -0.00300 C14 1 -0.373589 0.702765 0.509653 11.00000 0.07014 0.05470 = 0.07191 -0.00404 0.01830 -0.00603 AFIX 43 H14 2 -0.422688 0.671514 0.506662 11.00000 -1.20000 AFIX 0 C15 1 -0.234777 0.702308 0.508168 11.00000 0.07321 0.06807 = 0.06927 -0.00442 0.01606 0.01307 AFIX 43 H15 2 -0.190952 0.670766 0.503862 11.00000 -1.20000 AFIX 0 C16 1 -0.586886 0.749494 0.515190 11.00000 0.06377 0.09078 = 0.08873 -0.00791 0.02540 -0.00400 C17 1 0.603630 0.560493 0.497846 11.00000 0.08233 0.04835 = 0.06251 0.00250 0.01470 0.00305 C18 1 0.501098 0.569840 0.433178 11.00000 0.07974 0.06491 = 0.06355 0.00174 0.01571 0.00111 AFIX 43 H18 2 0.523685 0.565135 0.389579 11.00000 -1.20000 AFIX 0 C19 1 0.369143 0.585744 0.434680 11.00000 0.07749 0.07222 = 0.07358 0.00135 0.01138 -0.00062 AFIX 43 H19 2 0.303593 0.592196 0.391692 11.00000 -1.20000 AFIX 0 C20 1 0.329852 0.592565 0.498139 11.00000 0.08116 0.05911 = 0.08983 0.00095 0.02709 -0.00202 C21 1 0.429780 0.581552 0.561878 11.00000 0.10427 0.06282 = 0.07540 -0.00458 0.03148 0.00316 AFIX 43 H21 2 0.405449 0.584860 0.605257 11.00000 -1.20000 AFIX 0 C22 1 0.562401 0.566030 0.561334 11.00000 0.09744 0.06418 = 0.06398 0.00256 0.01449 0.00794 AFIX 43 H22 2 0.626809 0.558979 0.604489 11.00000 -1.20000 AFIX 0 C23 1 0.193140 0.611098 0.499679 11.00000 0.08858 0.08167 = 0.11604 -0.00133 0.03623 -0.00087 C24 1 0.843976 0.539687 0.563626 11.00000 0.08757 0.13052 = 0.08872 0.01642 0.00281 0.01618 AFIX 137 H24A 2 0.850509 0.570517 0.592438 11.00000 -1.50000 H24B 2 0.933221 0.532984 0.553436 11.00000 -1.50000 H24C 2 0.818370 0.510597 0.589005 11.00000 -1.50000 AFIX 0 C25 1 0.781921 0.538417 0.432174 11.00000 0.09077 0.10535 = 0.08759 0.01095 0.02916 0.01721 AFIX 137 H25A 2 0.722684 0.512504 0.403832 11.00000 -1.50000 H25B 2 0.877651 0.526550 0.443858 11.00000 -1.50000 H25C 2 0.774807 0.570351 0.405605 11.00000 -1.50000 AFIX 0 C26 1 0.145345 0.691464 0.761105 11.00000 0.08259 0.05017 = 0.05793 -0.00030 0.00925 0.00179 C27 1 0.246387 0.680298 0.824173 11.00000 0.09310 0.06588 = 0.06099 -0.00166 0.00832 0.00130 AFIX 43 H27 2 0.223164 0.683841 0.867798 11.00000 -1.20000 AFIX 0 C28 1 0.378962 0.664243 0.823245 11.00000 0.09193 0.07300 = 0.07094 0.00377 -0.00297 0.00018 AFIX 43 H28 2 0.443734 0.656743 0.866117 11.00000 -1.20000 AFIX 0 C29 1 0.418084 0.658998 0.759275 11.00000 0.08168 0.06151 = 0.08780 -0.00236 0.01514 0.00028 C30 1 0.320690 0.671833 0.696453 11.00000 0.09451 0.06519 = 0.07161 -0.00107 0.02124 0.00647 AFIX 43 H30 2 0.346360 0.669773 0.653292 11.00000 -1.20000 AFIX 0 C31 1 0.188415 0.687373 0.696520 11.00000 0.09639 0.06411 = 0.05860 -0.00015 0.00995 0.00748 AFIX 43 H31 2 0.125077 0.695461 0.653423 11.00000 -1.20000 AFIX 0 C32 1 0.555621 0.640739 0.758352 11.00000 0.08858 0.08348 = 0.11103 0.00436 0.01978 0.00064 C33 1 -0.094536 0.713786 0.695676 11.00000 0.09103 0.12216 = 0.08638 0.01064 0.00658 0.02006 AFIX 137 H33A 2 -0.067132 0.742359 0.670012 11.00000 -1.50000 H33B 2 -0.182498 0.721734 0.706555 11.00000 -1.50000 H33C 2 -0.104661 0.682880 0.666820 11.00000 -1.50000 AFIX 0 C34 1 -0.028719 0.713036 0.827529 11.00000 0.11179 0.11609 = 0.08441 0.00460 0.03571 0.00988 AFIX 137 H34A 2 -0.023347 0.680469 0.852542 11.00000 -1.50000 H34B 2 -0.123342 0.725996 0.817413 11.00000 -1.50000 H34C 2 0.033541 0.737764 0.856653 11.00000 -1.50000 AFIX 0 C35 1 0.911535 0.504281 0.746017 11.00000 0.05478 0.08498 = 0.05340 0.00448 0.01402 0.00189 C36 1 0.980603 0.457183 0.741587 11.00000 0.07318 0.06726 = 0.07054 0.00409 0.02139 -0.01190 AFIX 43 H36 2 0.931491 0.425908 0.738085 11.00000 -1.20000 AFIX 0 C37 1 1.120558 0.457086 0.742404 11.00000 0.07186 0.05506 = 0.07181 0.00188 0.02210 0.00717 AFIX 43 H37 2 1.165990 0.425530 0.740354 11.00000 -1.20000 AFIX 0 C38 1 1.195487 0.503128 0.746227 11.00000 0.05816 0.06200 = 0.05761 0.00099 0.01583 0.00127 C39 1 1.126344 0.549812 0.749883 11.00000 0.07011 0.05798 = 0.07250 -0.00349 0.01625 -0.00659 AFIX 43 H39 2 1.175463 0.581056 0.752834 11.00000 -1.20000 AFIX 0 C40 1 0.986644 0.550379 0.749195 11.00000 0.07289 0.06548 = 0.07013 -0.00175 0.01850 0.01323 AFIX 43 H40 2 0.941514 0.582049 0.750877 11.00000 -1.20000 AFIX 0 C41 1 1.341814 0.502646 0.748478 11.00000 0.06162 0.09221 = 0.08198 -0.00365 0.01891 -0.00037 C42 1 0.146326 0.313672 0.742171 11.00000 0.07110 0.05048 = 0.06908 0.00383 0.01950 0.00310 C43 1 0.195048 0.320651 0.679877 11.00000 0.08374 0.06522 = 0.06146 0.00087 0.01555 -0.00469 AFIX 43 H43 2 0.134681 0.314305 0.635300 11.00000 -1.20000 AFIX 0 C44 1 0.329333 0.336560 0.684163 11.00000 0.08358 0.06639 = 0.06535 0.00007 0.02631 -0.00313 AFIX 43 H44 2 0.359207 0.340381 0.642347 11.00000 -1.20000 AFIX 0 C45 1 0.421902 0.347119 0.748926 11.00000 0.07399 0.05875 = 0.07055 0.00159 0.01998 0.00252 C46 1 0.376404 0.339468 0.811355 11.00000 0.07907 0.07181 = 0.06170 0.00045 0.01644 0.00056 AFIX 43 H46 2 0.437738 0.345794 0.855671 11.00000 -1.20000 AFIX 0 C47 1 0.242360 0.322748 0.807778 11.00000 0.08341 0.06801 = 0.06292 0.00203 0.02437 0.00133 AFIX 43 H47 2 0.214630 0.317314 0.849905 11.00000 -1.20000 AFIX 0 C48 1 0.561270 0.365344 0.752143 11.00000 0.07508 0.08164 = 0.08222 0.00288 0.02313 0.00137 C49 1 -0.039327 0.290892 0.801225 11.00000 0.08653 0.10760 = 0.10610 0.00680 0.03924 -0.00603 AFIX 137 H49A 2 0.014803 0.263788 0.829603 11.00000 -1.50000 H49B 2 -0.136553 0.280872 0.787689 11.00000 -1.50000 H49C 2 -0.029516 0.322533 0.828557 11.00000 -1.50000 AFIX 0 C50 1 -0.088893 0.290787 0.669876 11.00000 0.08340 0.11875 = 0.10342 0.00895 0.00930 -0.01127 AFIX 137 H50A 2 -0.087603 0.320182 0.639282 11.00000 -1.50000 H50B 2 -0.181500 0.286756 0.677229 11.00000 -1.50000 H50C 2 -0.063726 0.259880 0.647925 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\300K\300K_a.res in P2(1)/n REM R1 = 0.0727 for 5390 Fo > 4sig(Fo) and 0.1592 for all 11782 data REM 567 parameters refined using 0 restraints END WGHT 0.0897 2.4790 REM Highest difference peak 0.140, deepest hole -0.162, 1-sigma level 0.037 Q1 1 -0.1895 0.6837 0.6991 11.00000 0.05 0.14 Q2 1 0.5883 0.5400 0.7563 11.00000 0.05 0.14 Q3 1 0.1725 0.3578 0.7573 11.00000 0.05 0.14 Q4 1 0.9007 0.9389 0.4478 11.00000 0.05 0.13 Q5 1 0.8335 1.0063 0.4551 11.00000 0.05 0.13 Q6 1 -0.0445 0.5970 0.4658 11.00000 0.05 0.13 Q7 1 1.4315 0.5082 0.8057 11.00000 0.05 0.13 Q8 1 -0.3988 0.7429 0.4612 11.00000 0.05 0.13 Q9 1 0.9135 0.5648 0.4568 11.00000 0.05 0.13 Q10 1 -0.8298 0.7590 0.4754 11.00000 0.05 0.13 ; _shelx_res_checksum 2868 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 0.7415(3) 0.95407(11) 0.51083(14) 0.0834(7) Uani 1 1 d . . N2 N 0.0853(3) 0.87221(13) 0.50304(17) 0.1051(10) Uani 1 1 d . . N3 N -0.0205(3) 0.74804(13) 0.51158(16) 0.0997(10) Uani 1 1 d . . H3E H 0.020535 0.718990 0.507619 0.120 Uiso 1 1 calc R U H3D H 0.025500 0.776813 0.514619 0.120 Uiso 1 1 calc R U N4 N -0.7035(3) 0.74946(14) 0.5146(2) 0.1206(12) Uani 1 1 d . . N5 N 0.7378(3) 0.54719(11) 0.49706(13) 0.0818(7) Uani 1 1 d . . N6 N 0.0839(4) 0.62592(14) 0.5003(2) 0.1222(12) Uani 1 1 d . . N7 N 0.0119(3) 0.70534(11) 0.76136(13) 0.0820(7) Uani 1 1 d . . N8 N 0.6648(4) 0.62628(15) 0.7582(2) 0.1269(12) Uani 1 1 d . . N9 N 0.7721(3) 0.50469(12) 0.74593(15) 0.0992(10) Uani 1 1 d . . H9E H 0.729775 0.533809 0.747859 0.119 Uiso 1 1 calc R U H9D H 0.726705 0.475830 0.743939 0.119 Uiso 1 1 calc R U N10 N 1.4585(3) 0.50193(14) 0.74865(19) 0.1185(12) Uani 1 1 d . . N11 N 0.0107(3) 0.29913(10) 0.73789(14) 0.0808(7) Uani 1 1 d . . N12 N 0.6715(3) 0.37987(13) 0.75365(17) 0.1034(9) Uani 1 1 d . . C1 C 0.6084(3) 0.93876(10) 0.50891(14) 0.0632(7) Uani 1 1 d . . C2 C 0.5612(3) 0.93358(11) 0.57130(15) 0.0693(7) Uani 1 1 d . . H2 H 0.621857 0.941672 0.615201 0.083 Uiso 1 1 calc R U C3 C 0.4277(3) 0.91686(11) 0.56908(15) 0.0705(7) Uani 1 1 d . . H3 H 0.399235 0.913782 0.611403 0.085 Uiso 1 1 calc R U C4 C 0.3337(3) 0.90438(11) 0.50424(15) 0.0690(7) Uani 1 1 d . . C5 C 0.3782(3) 0.91026(12) 0.44207(16) 0.0751(8) Uani 1 1 d . . H5 H 0.316483 0.902720 0.398282 0.090 Uiso 1 1 calc R U C6 C 0.5117(3) 0.92700(11) 0.44383(15) 0.0736(8) Uani 1 1 d . . H6 H 0.538736 0.930652 0.401207 0.088 Uiso 1 1 calc R U C7 C 0.1952(4) 0.88669(13) 0.50311(17) 0.0805(8) Uani 1 1 d . . C8 C 0.7894(4) 0.96074(15) 0.44623(19) 0.1005(11) Uani 1 1 d . . H8A H 0.782897 0.928108 0.421296 0.151 Uiso 1 1 calc R U H8B H 0.885327 0.972368 0.458474 0.151 Uiso 1 1 calc R U H8C H 0.731665 0.986169 0.416085 0.151 Uiso 1 1 calc R U C9 C 0.8427(4) 0.96515(16) 0.57787(19) 0.1014(11) Uani 1 1 d . . H9A H 0.809283 0.993561 0.601496 0.152 Uiso 1 1 calc R U H9B H 0.931265 0.974400 0.568586 0.152 Uiso 1 1 calc R U H9C H 0.854603 0.934822 0.607900 0.152 Uiso 1 1 calc R U C10 C -0.1586(3) 0.74849(12) 0.51303(14) 0.0645(7) Uani 1 1 d . . C11 C -0.2274(3) 0.79501(12) 0.51964(15) 0.0683(7) Uani 1 1 d . . H11 H -0.178302 0.826289 0.522898 0.082 Uiso 1 1 calc R U C12 C -0.3661(3) 0.79553(10) 0.52142(14) 0.0645(7) Uani 1 1 d . . H12 H -0.410012 0.826902 0.526566 0.077 Uiso 1 1 calc R U C13 C -0.4413(3) 0.74901(10) 0.51553(14) 0.0606(6) Uani 1 1 d . . C14 C -0.3736(3) 0.70277(11) 0.50965(14) 0.0655(7) Uani 1 1 d . . H14 H -0.422688 0.671514 0.506662 0.079 Uiso 1 1 calc R U C15 C -0.2348(3) 0.70231(12) 0.50817(15) 0.0705(7) Uani 1 1 d . . H15 H -0.190952 0.670766 0.503862 0.085 Uiso 1 1 calc R U C16 C -0.5869(3) 0.74949(13) 0.51519(18) 0.0800(9) Uani 1 1 d . . C17 C 0.6036(3) 0.56049(10) 0.49785(14) 0.0650(7) Uani 1 1 d . . C18 C 0.5011(3) 0.56984(11) 0.43318(15) 0.0698(7) Uani 1 1 d . . H18 H 0.523685 0.565135 0.389579 0.084 Uiso 1 1 calc R U C19 C 0.3691(3) 0.58574(12) 0.43468(16) 0.0757(8) Uani 1 1 d . . H19 H 0.303593 0.592196 0.391692 0.091 Uiso 1 1 calc R U C20 C 0.3299(3) 0.59257(11) 0.49814(18) 0.0757(8) Uani 1 1 d . . C21 C 0.4298(4) 0.58155(11) 0.56188(17) 0.0792(8) Uani 1 1 d . . H21 H 0.405449 0.584860 0.605257 0.095 Uiso 1 1 calc R U C22 C 0.5624(4) 0.56603(11) 0.56133(16) 0.0762(8) Uani 1 1 d . . H22 H 0.626809 0.558979 0.604489 0.091 Uiso 1 1 calc R U C23 C 0.1931(4) 0.61110(14) 0.4997(2) 0.0935(10) Uani 1 1 d . . C24 C 0.8440(4) 0.53969(16) 0.56363(19) 0.1056(12) Uani 1 1 d . . H24A H 0.850509 0.570517 0.592438 0.158 Uiso 1 1 calc R U H24B H 0.933221 0.532984 0.553436 0.158 Uiso 1 1 calc R U H24C H 0.818370 0.510597 0.589005 0.158 Uiso 1 1 calc R U C25 C 0.7819(4) 0.53842(15) 0.43217(18) 0.0933(10) Uani 1 1 d . . H25A H 0.722684 0.512504 0.403832 0.140 Uiso 1 1 calc R U H25B H 0.877651 0.526550 0.443858 0.140 Uiso 1 1 calc R U H25C H 0.774807 0.570351 0.405605 0.140 Uiso 1 1 calc R U C26 C 0.1453(3) 0.69146(10) 0.76111(14) 0.0650(7) Uani 1 1 d . . C27 C 0.2464(3) 0.68030(11) 0.82417(15) 0.0752(8) Uani 1 1 d . . H27 H 0.223164 0.683841 0.867798 0.090 Uiso 1 1 calc R U C28 C 0.3790(4) 0.66424(12) 0.82324(17) 0.0827(9) Uani 1 1 d . . H28 H 0.443734 0.656743 0.866117 0.099 Uiso 1 1 calc R U C29 C 0.4181(3) 0.65900(12) 0.75928(18) 0.0780(8) Uani 1 1 d . . C30 C 0.3207(4) 0.67183(11) 0.69645(17) 0.0770(8) Uani 1 1 d . . H30 H 0.346360 0.669773 0.653292 0.092 Uiso 1 1 calc R U C31 C 0.1884(3) 0.68737(11) 0.69652(15) 0.0747(8) Uani 1 1 d . . H31 H 0.125077 0.695461 0.653423 0.090 Uiso 1 1 calc R U C32 C 0.5556(4) 0.64074(15) 0.7584(2) 0.0953(10) Uani 1 1 d . . C33 C -0.0945(4) 0.71379(16) 0.69568(18) 0.1026(11) Uani 1 1 d . . H33A H -0.067132 0.742359 0.670012 0.154 Uiso 1 1 calc R U H33B H -0.182498 0.721734 0.706555 0.154 Uiso 1 1 calc R U H33C H -0.104661 0.682880 0.666820 0.154 Uiso 1 1 calc R U C34 C -0.0287(4) 0.71304(16) 0.82753(19) 0.1021(11) Uani 1 1 d . . H34A H -0.023347 0.680469 0.852542 0.153 Uiso 1 1 calc R U H34B H -0.123342 0.725996 0.817413 0.153 Uiso 1 1 calc R U H34C H 0.033541 0.737764 0.856653 0.153 Uiso 1 1 calc R U C35 C 0.9115(3) 0.50428(12) 0.74602(13) 0.0643(7) Uani 1 1 d . . C36 C 0.9806(3) 0.45718(12) 0.74159(15) 0.0697(7) Uani 1 1 d . . H36 H 0.931491 0.425908 0.738085 0.084 Uiso 1 1 calc R U C37 C 1.1206(3) 0.45709(11) 0.74240(14) 0.0655(7) Uani 1 1 d . . H37 H 1.165990 0.425530 0.740354 0.079 Uiso 1 1 calc R U C38 C 1.1955(3) 0.50313(10) 0.74623(13) 0.0590(6) Uani 1 1 d . . C39 C 1.1263(3) 0.54981(11) 0.74988(15) 0.0671(7) Uani 1 1 d . . H39 H 1.175463 0.581056 0.752834 0.081 Uiso 1 1 calc R U C40 C 0.9866(3) 0.55038(12) 0.74919(15) 0.0694(7) Uani 1 1 d . . H40 H 0.941514 0.582049 0.750877 0.083 Uiso 1 1 calc R U C41 C 1.3418(3) 0.50265(13) 0.74848(17) 0.0784(8) Uani 1 1 d . . C42 C 0.1463(3) 0.31367(10) 0.74217(15) 0.0632(7) Uani 1 1 d . . C43 C 0.1950(3) 0.32065(11) 0.67988(15) 0.0706(7) Uani 1 1 d . . H43 H 0.134681 0.314305 0.635300 0.085 Uiso 1 1 calc R U C44 C 0.3293(3) 0.33656(11) 0.68416(15) 0.0704(7) Uani 1 1 d . . H44 H 0.359207 0.340381 0.642347 0.084 Uiso 1 1 calc R U C45 C 0.4219(3) 0.34712(11) 0.74893(15) 0.0674(7) Uani 1 1 d . . C46 C 0.3764(3) 0.33947(11) 0.81135(15) 0.0710(7) Uani 1 1 d . . H46 H 0.437738 0.345794 0.855671 0.085 Uiso 1 1 calc R U C47 C 0.2424(3) 0.32275(11) 0.80778(15) 0.0704(7) Uani 1 1 d . . H47 H 0.214630 0.317314 0.849905 0.084 Uiso 1 1 calc R U C48 C 0.5613(3) 0.36534(13) 0.75214(17) 0.0790(8) Uani 1 1 d . . C49 C -0.0393(4) 0.29089(15) 0.8012(2) 0.0974(11) Uani 1 1 d . . H49A H 0.014803 0.263788 0.829603 0.146 Uiso 1 1 calc R U H49B H -0.136553 0.280872 0.787689 0.146 Uiso 1 1 calc R U H49C H -0.029516 0.322533 0.828557 0.146 Uiso 1 1 calc R U C50 C -0.0889(4) 0.29079(16) 0.6699(2) 0.1043(12) Uani 1 1 d . . H50A H -0.087603 0.320182 0.639282 0.156 Uiso 1 1 calc R U H50B H -0.181500 0.286756 0.677229 0.156 Uiso 1 1 calc R U H50C H -0.063726 0.259880 0.647925 0.156 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 0.0820(17) 0.094(2) 0.0751(17) 0.0007(14) 0.0210(13) -0.0136(14) N2 0.081(2) 0.128(3) 0.102(2) 0.0046(19) 0.0161(16) -0.0146(19) N3 0.0610(16) 0.133(3) 0.108(2) -0.0048(18) 0.0265(15) 0.0035(15) N4 0.071(2) 0.145(3) 0.152(3) -0.015(2) 0.040(2) -0.0054(19) N5 0.0800(17) 0.0931(19) 0.0704(16) 0.0066(13) 0.0149(13) 0.0143(14) N6 0.095(2) 0.113(3) 0.169(3) 0.006(2) 0.053(2) 0.013(2) N7 0.0910(18) 0.0892(18) 0.0637(15) 0.0036(13) 0.0156(13) 0.0144(15) N8 0.090(2) 0.130(3) 0.159(3) 0.001(2) 0.029(2) 0.012(2) N9 0.0619(16) 0.138(3) 0.101(2) 0.0110(19) 0.0269(14) 0.0045(16) N10 0.0653(19) 0.151(3) 0.141(3) 0.001(2) 0.0286(18) 0.0026(18) N11 0.0759(16) 0.0864(18) 0.0812(17) 0.0042(14) 0.0215(13) -0.0104(13) N12 0.081(2) 0.115(2) 0.116(2) 0.0067(19) 0.0286(17) -0.0084(18) C1 0.0771(18) 0.0507(15) 0.0635(16) 0.0006(12) 0.0204(13) -0.0018(13) C2 0.0797(19) 0.0656(17) 0.0599(16) -0.0038(13) 0.0121(13) -0.0062(14) C3 0.085(2) 0.0676(18) 0.0611(16) -0.0017(13) 0.0222(14) -0.0010(15) C4 0.0730(18) 0.0617(17) 0.0705(18) 0.0016(13) 0.0146(14) -0.0003(14) C5 0.084(2) 0.0744(19) 0.0629(17) -0.0013(14) 0.0108(14) -0.0015(16) C6 0.091(2) 0.0692(18) 0.0622(17) 0.0012(13) 0.0214(15) -0.0032(16) C7 0.077(2) 0.083(2) 0.077(2) 0.0013(16) 0.0114(16) -0.0020(17) C8 0.105(3) 0.112(3) 0.097(3) -0.002(2) 0.049(2) -0.011(2) C9 0.083(2) 0.120(3) 0.097(3) 0.003(2) 0.0149(19) -0.016(2) C10 0.0543(15) 0.085(2) 0.0545(14) -0.0010(13) 0.0134(11) 0.0009(14) C11 0.0689(17) 0.0660(18) 0.0699(17) 0.0009(13) 0.0168(13) -0.0123(14) C12 0.0694(17) 0.0535(15) 0.0715(17) -0.0008(13) 0.0192(13) 0.0047(13) C13 0.0572(15) 0.0633(17) 0.0624(15) -0.0027(12) 0.0171(12) -0.0030(12) C14 0.0701(17) 0.0547(15) 0.0719(17) -0.0040(13) 0.0183(13) -0.0060(13) C15 0.0732(18) 0.0681(18) 0.0693(17) -0.0044(14) 0.0161(14) 0.0131(15) C16 0.0638(19) 0.091(2) 0.089(2) -0.0079(17) 0.0254(16) -0.0040(16) C17 0.0823(19) 0.0483(14) 0.0625(16) 0.0025(12) 0.0147(14) 0.0031(13) C18 0.0797(19) 0.0649(17) 0.0636(16) 0.0017(13) 0.0157(14) 0.0011(14) C19 0.077(2) 0.0722(19) 0.0736(19) 0.0014(15) 0.0114(15) -0.0006(15) C20 0.081(2) 0.0591(17) 0.090(2) 0.0010(15) 0.0271(17) -0.0020(15) C21 0.104(2) 0.0628(18) 0.075(2) -0.0046(15) 0.0315(18) 0.0032(17) C22 0.097(2) 0.0642(18) 0.0640(17) 0.0026(13) 0.0145(15) 0.0079(16) C23 0.089(2) 0.082(2) 0.116(3) -0.0013(19) 0.036(2) -0.0009(19) C24 0.088(2) 0.131(3) 0.089(2) 0.016(2) 0.0028(19) 0.016(2) C25 0.091(2) 0.105(3) 0.088(2) 0.0110(19) 0.0292(18) 0.017(2) C26 0.0826(19) 0.0502(15) 0.0579(15) -0.0003(11) 0.0093(13) 0.0018(13) C27 0.093(2) 0.0659(18) 0.0610(17) -0.0017(13) 0.0083(15) 0.0013(16) C28 0.092(2) 0.073(2) 0.071(2) 0.0038(15) -0.0030(16) 0.0002(17) C29 0.082(2) 0.0615(18) 0.088(2) -0.0024(15) 0.0151(17) 0.0003(15) C30 0.095(2) 0.0652(18) 0.0716(19) -0.0011(14) 0.0212(16) 0.0065(16) C31 0.096(2) 0.0641(18) 0.0586(16) -0.0002(13) 0.0100(15) 0.0075(16) C32 0.089(3) 0.083(2) 0.111(3) 0.004(2) 0.020(2) 0.001(2) C33 0.091(2) 0.122(3) 0.086(2) 0.011(2) 0.0066(19) 0.020(2) C34 0.112(3) 0.116(3) 0.084(2) 0.005(2) 0.036(2) 0.010(2) C35 0.0548(15) 0.085(2) 0.0534(14) 0.0045(13) 0.0140(11) 0.0019(14) C36 0.0732(18) 0.0673(18) 0.0705(17) 0.0041(14) 0.0214(14) -0.0119(14) C37 0.0719(17) 0.0551(16) 0.0718(17) 0.0019(12) 0.0221(13) 0.0072(13) C38 0.0582(15) 0.0620(16) 0.0576(15) 0.0010(12) 0.0158(11) 0.0013(12) C39 0.0701(17) 0.0580(16) 0.0725(17) -0.0035(13) 0.0162(13) -0.0066(13) C40 0.0729(18) 0.0655(18) 0.0701(17) -0.0018(13) 0.0185(14) 0.0132(14) C41 0.0616(19) 0.092(2) 0.082(2) -0.0036(16) 0.0189(15) -0.0004(15) C42 0.0711(17) 0.0505(15) 0.0691(17) 0.0038(12) 0.0195(13) 0.0031(12) C43 0.084(2) 0.0652(17) 0.0615(16) 0.0009(13) 0.0156(14) -0.0047(15) C44 0.084(2) 0.0664(17) 0.0653(17) 0.0001(13) 0.0263(15) -0.0031(15) C45 0.0740(18) 0.0587(16) 0.0706(18) 0.0016(13) 0.0200(14) 0.0025(13) C46 0.0791(19) 0.0718(18) 0.0617(16) 0.0005(13) 0.0164(14) 0.0006(15) C47 0.083(2) 0.0680(18) 0.0629(17) 0.0020(13) 0.0244(14) 0.0013(15) C48 0.075(2) 0.082(2) 0.082(2) 0.0029(16) 0.0231(16) 0.0014(17) C49 0.087(2) 0.108(3) 0.106(3) 0.007(2) 0.039(2) -0.006(2) C50 0.083(2) 0.119(3) 0.103(3) 0.009(2) 0.009(2) -0.011(2) 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 121.8(3) C1 N1 C9 121.5(3) C8 N1 C9 116.6(3) C10 N3 H3E 120.0 C10 N3 H3D 120.0 H3E N3 H3D 120.0 C17 N5 C25 123.2(3) C17 N5 C24 120.4(3) C25 N5 C24 116.4(3) C26 N7 C34 121.2(3) C26 N7 C33 121.6(3) C34 N7 C33 117.3(3) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 121.4(3) C42 N11 C50 121.7(3) C49 N11 C50 116.9(3) N1 C1 C2 121.7(3) N1 C1 C6 121.2(3) C2 C1 C6 117.0(3) C3 C2 C1 121.4(3) C3 C2 H2 119.3 C1 C2 H2 119.3 C2 C3 C4 120.9(3) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 118.2(3) C5 C4 C7 121.7(3) C3 C4 C7 120.1(3) C6 C5 C4 121.2(3) C6 C5 H5 119.4 C4 C5 H5 119.4 C5 C6 C1 121.2(3) C5 C6 H6 119.4 C1 C6 H6 119.4 N2 C7 C4 179.1(4) 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 120.8(3) N3 C10 C11 121.1(3) C15 C10 C11 118.1(3) C12 C11 C10 121.2(3) C12 C11 H11 119.4 C10 C11 H11 119.4 C11 C12 C13 119.9(3) C11 C12 H12 120.0 C13 C12 H12 120.0 C14 C13 C12 119.2(2) C14 C13 C16 120.7(3) C12 C13 C16 120.2(3) C15 C14 C13 120.8(3) C15 C14 H14 119.6 C13 C14 H14 119.6 C14 C15 C10 120.8(3) C14 C15 H15 119.6 C10 C15 H15 119.6 N4 C16 C13 179.4(4) N5 C17 C22 121.9(3) N5 C17 C18 120.6(3) C22 C17 C18 117.5(3) C19 C18 C17 120.2(3) C19 C18 H18 119.9 C17 C18 H18 119.9 C18 C19 C20 122.1(3) C18 C19 H19 119.0 C20 C19 H19 119.0 C19 C20 C21 117.7(3) C19 C20 C23 122.0(3) C21 C20 C23 120.3(3) C22 C21 C20 121.0(3) C22 C21 H21 119.5 C20 C21 H21 119.5 C21 C22 C17 121.6(3) C21 C22 H22 119.2 C17 C22 H22 119.2 N6 C23 C20 179.4(5) 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 121.8(3) N7 C26 C31 121.4(3) C27 C26 C31 116.7(3) C28 C27 C26 121.5(3) C28 C27 H27 119.3 C26 C27 H27 119.3 C27 C28 C29 121.0(3) C27 C28 H28 119.5 C29 C28 H28 119.5 C30 C29 C28 118.2(3) C30 C29 C32 121.0(3) C28 C29 C32 120.8(3) C31 C30 C29 121.4(3) C31 C30 H30 119.3 C29 C30 H30 119.3 C30 C31 C26 121.1(3) C30 C31 H31 119.4 C26 C31 H31 119.4 N8 C32 C29 179.4(5) 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 120.9(3) N9 C35 C36 120.4(3) C40 C35 C36 118.6(3) C37 C36 C35 120.1(3) C37 C36 H36 120.0 C35 C36 H36 120.0 C36 C37 C38 121.1(3) C36 C37 H37 119.4 C38 C37 H37 119.4 C37 C38 C39 118.7(2) C37 C38 C41 120.8(3) C39 C38 C41 120.5(3) C40 C39 C38 120.7(3) C40 C39 H39 119.6 C38 C39 H39 119.6 C39 C40 C35 120.8(3) C39 C40 H40 119.6 C35 C40 H40 119.6 N10 C41 C38 178.4(4) N11 C42 C47 121.9(3) N11 C42 C43 121.0(3) C47 C42 C43 117.1(3) C44 C43 C42 120.9(3) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 121.6(3) C43 C44 H44 119.2 C45 C44 H44 119.2 C44 C45 C46 118.3(3) C44 C45 C48 120.7(3) C46 C45 C48 120.9(3) C47 C46 C45 120.6(3) C47 C46 H46 119.7 C45 C46 H46 119.7 C46 C47 C42 121.4(3) C46 C47 H47 119.3 C42 C47 H47 119.3 N12 C48 C45 179.0(4) 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 1.356(4) N1 C8 1.448(4) N1 C9 1.451(4) N2 C7 1.140(4) N3 C10 1.362(3) N3 H3E 0.8600 N3 H3D 0.8600 N4 C16 1.142(4) N5 C17 1.365(4) N5 C25 1.441(4) N5 C24 1.452(4) N6 C23 1.141(4) N7 C26 1.359(4) N7 C34 1.443(4) N7 C33 1.445(4) N8 C32 1.135(4) N9 C35 1.369(3) N9 H9E 0.8600 N9 H9D 0.8600 N10 C41 1.144(4) N11 C42 1.366(4) N11 C49 1.442(4) N11 C50 1.445(4) N12 C48 1.138(4) C1 C2 1.400(4) C1 C6 1.406(4) C2 C3 1.370(4) C2 H2 0.9300 C3 C4 1.395(4) C3 H3 0.9300 C4 C5 1.384(4) C4 C7 1.429(4) C5 C6 1.371(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 1.392(4) C10 C11 1.393(4) C11 C12 1.372(4) C11 H11 0.9300 C12 C13 1.393(4) C12 H12 0.9300 C13 C14 1.379(4) C13 C16 1.428(4) C14 C15 1.370(4) C14 H14 0.9300 C15 H15 0.9300 C17 C22 1.390(4) C17 C18 1.416(4) C18 C19 1.365(4) C18 H18 0.9300 C19 C20 1.384(4) C19 H19 0.9300 C20 C21 1.399(4) C20 C23 1.431(5) 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 1.396(4) C26 C31 1.416(4) C27 C28 1.370(4) C27 H27 0.9300 C28 C29 1.388(4) C28 H28 0.9300 C29 C30 1.385(4) C29 C32 1.434(5) C30 C31 1.359(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 1.387(4) C35 C36 1.399(4) C36 C37 1.370(4) C36 H36 0.9300 C37 C38 1.384(4) C37 H37 0.9300 C38 C39 1.387(4) C38 C41 1.426(4) C39 C40 1.368(4) C39 H39 0.9300 C40 H40 0.9300 C42 C47 1.398(4) C42 C43 1.412(4) C43 C44 1.363(4) C43 H43 0.9300 C44 C45 1.378(4) C44 H44 0.9300 C45 C46 1.399(4) C45 C48 1.433(4) C46 C47 1.370(4) 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