#------------------------------------------------------------------------------ #$Date: 2019-11-17 08:52:39 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229914.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_7229914 loop_ _publ_author_name 'Alimi, Lukman O.' 'Lama, Prem' 'Smith, Vincent J.' 'Barbour, Leonard J.' _publ_section_title ; Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range ; _journal_issue 5 _journal_name_full CrystEngComm _journal_page_first 631 _journal_paper_doi 10.1039/C7CE01848G _journal_volume 20 _journal_year 2018 _chemical_formula_sum 'C25 H26 N6' _chemical_formula_weight 410.52 _chemical_name_common ABN.2DMABN _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-06-09 deposited with the CCDC. 2018-01-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.3470(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.8071(2) _cell_length_b 25.6011(7) _cell_length_c 19.2577(5) _cell_measurement_reflns_used 9992 _cell_measurement_temperature 280(2) _cell_measurement_theta_max 23.81 _cell_measurement_theta_min 2.62 _cell_volume 4684.3(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 280(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0854 _diffrn_reflns_av_unetI/netI 0.0392 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 165295 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.336 _diffrn_reflns_theta_min 1.350 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.9918 _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 1.164 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.334 _exptl_crystal_size_mid 0.241 _exptl_crystal_size_min 0.115 _refine_diff_density_max 0.188 _refine_diff_density_min -0.191 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11659 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1653 _refine_ls_R_factor_gt 0.0703 _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^)+(0.0881P)^2^+1.9912P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1864 _refine_ls_wR_factor_ref 0.2595 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5257 _reflns_number_total 11659 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 280K _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7229912--7229922.cif. ; _cod_database_code 7229914 _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\280K\280K_a.res in P2(1)/n C:\Users\lukman\Desktop\280K\280K_a.res created by SHELXL-2016/6 at 13:45:28 on 03-Mar-2017 CELL 0.71073 9.8071 25.6011 19.2577 90.000 104.347 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 8 2 OMIT -1 12 2 OMIT 1 6 0 OMIT 0 21 7 OMIT 2 6 6 OMIT 0 18 6 OMIT 2 12 0 OMIT 1 4 6 OMIT -2 14 2 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.334 0.241 0.115 TEMP 7 L.S. 10 WGHT 0.088100 1.991200 FVAR 0.42378 N1 3 0.741207 0.954122 0.510761 11.00000 0.07664 0.08762 = 0.06859 0.00054 0.02135 -0.01345 N2 3 0.084033 0.872215 0.502948 11.00000 0.07601 0.11626 = 0.09237 0.00397 0.01525 -0.01126 N3 3 -0.021944 0.747893 0.511309 11.00000 0.05537 0.12103 = 0.10251 -0.00306 0.02567 0.00434 AFIX 93 H3D 2 0.019202 0.718765 0.507405 11.00000 -1.20000 H3E 2 0.024129 0.776729 0.514285 11.00000 -1.20000 AFIX 0 N4 3 -0.705934 0.749659 0.514395 11.00000 0.06550 0.13615 = 0.13771 -0.01463 0.03509 -0.00437 N5 3 0.737464 0.547294 0.497139 11.00000 0.07454 0.08749 = 0.06241 0.00487 0.01315 0.01398 N6 3 0.082643 0.625906 0.500158 11.00000 0.08797 0.10463 = 0.15319 0.00337 0.04928 0.00896 N7 3 0.012187 0.705386 0.761288 11.00000 0.08528 0.08353 = 0.05959 0.00163 0.01479 0.01315 N8 3 0.666001 0.626395 0.757644 11.00000 0.08371 0.11819 = 0.14653 0.00042 0.02702 0.01044 N9 3 0.773578 0.505009 0.745919 11.00000 0.05539 0.13031 = 0.09477 0.01033 0.02538 0.00385 AFIX 93 H9E 2 0.731665 0.534263 0.747993 11.00000 -1.20000 H9D 2 0.727809 0.476162 0.743852 11.00000 -1.20000 AFIX 0 N10 3 1.460578 0.502060 0.748539 11.00000 0.05850 0.13933 = 0.13101 0.00057 0.02592 0.00155 N11 3 0.011261 0.299260 0.737947 11.00000 0.06995 0.08157 = 0.07308 0.00477 0.01924 -0.01038 N12 3 0.673024 0.379995 0.753518 11.00000 0.07585 0.10653 = 0.10618 0.00638 0.02734 -0.00666 C1 1 0.608138 0.938744 0.508953 11.00000 0.07214 0.04600 = 0.05951 0.00081 0.01861 -0.00164 C2 1 0.560322 0.933734 0.571472 11.00000 0.07396 0.05955 = 0.05419 -0.00348 0.01174 -0.00647 AFIX 43 H2 2 0.620575 0.942038 0.615497 11.00000 -1.20000 AFIX 0 C3 1 0.426702 0.916860 0.569035 11.00000 0.07877 0.06297 = 0.05605 -0.00105 0.01983 -0.00004 AFIX 43 H3 2 0.398117 0.913597 0.611410 11.00000 -1.20000 AFIX 0 C4 1 0.333075 0.904525 0.504168 11.00000 0.06702 0.05695 = 0.06445 0.00210 0.01271 0.00148 C5 1 0.377690 0.910304 0.441761 11.00000 0.07888 0.06865 = 0.05607 -0.00157 0.00923 -0.00029 AFIX 43 H5 2 0.315942 0.902716 0.397881 11.00000 -1.20000 AFIX 0 C6 1 0.511356 0.927025 0.443577 11.00000 0.08595 0.06249 = 0.05621 -0.00044 0.02155 -0.00311 AFIX 43 H6 2 0.538593 0.930692 0.400886 11.00000 -1.20000 AFIX 0 C7 1 0.194210 0.886646 0.502930 11.00000 0.07147 0.07795 = 0.06927 0.00143 0.01006 -0.00013 C8 1 0.789025 0.960605 0.445974 11.00000 0.09534 0.10315 = 0.08952 -0.00011 0.04326 -0.01088 AFIX 137 H8A 2 0.781248 0.927946 0.420800 11.00000 -1.50000 H8B 2 0.885472 0.971781 0.458174 11.00000 -1.50000 H8C 2 0.732077 0.986389 0.415969 11.00000 -1.50000 AFIX 0 C9 1 0.842411 0.965200 0.578046 11.00000 0.07721 0.11254 = 0.08863 0.00273 0.01367 -0.01648 AFIX 137 H9A 2 0.811299 0.994844 0.600509 11.00000 -1.50000 H9B 2 0.932409 0.972661 0.569029 11.00000 -1.50000 H9C 2 0.850455 0.935422 0.609097 11.00000 -1.50000 AFIX 0 C10 1 -0.160005 0.748355 0.512779 11.00000 0.04997 0.07984 = 0.04944 -0.00105 0.01199 0.00043 C11 1 -0.228936 0.795221 0.519503 11.00000 0.06366 0.06091 = 0.06372 0.00082 0.01616 -0.01267 AFIX 43 H11 2 -0.179844 0.826574 0.522827 11.00000 -1.20000 AFIX 0 C12 1 -0.367764 0.795595 0.521262 11.00000 0.06389 0.05090 = 0.06705 -0.00125 0.01944 0.00447 AFIX 43 H12 2 -0.411684 0.827054 0.526373 11.00000 -1.20000 AFIX 0 C13 1 -0.443313 0.749125 0.515438 11.00000 0.05288 0.05822 = 0.05589 -0.00071 0.01632 -0.00163 C14 1 -0.375427 0.702599 0.509407 11.00000 0.06541 0.05151 = 0.06468 -0.00450 0.01721 -0.00596 AFIX 43 H14 2 -0.424712 0.671298 0.506252 11.00000 -1.20000 AFIX 0 C15 1 -0.236494 0.702102 0.508031 11.00000 0.06664 0.06130 = 0.06441 -0.00344 0.01695 0.01216 AFIX 43 H15 2 -0.192640 0.670455 0.503871 11.00000 -1.20000 AFIX 0 C16 1 -0.588857 0.749631 0.515009 11.00000 0.05819 0.08201 = 0.08196 -0.00678 0.02201 -0.00194 C17 1 0.603315 0.560507 0.497572 11.00000 0.07360 0.04542 = 0.05770 0.00201 0.01372 0.00277 C18 1 0.500657 0.569812 0.433115 11.00000 0.07482 0.05822 = 0.05747 0.00106 0.01452 0.00219 AFIX 43 H18 2 0.523305 0.565113 0.389409 11.00000 -1.20000 AFIX 0 C19 1 0.368366 0.585655 0.434395 11.00000 0.07226 0.06556 = 0.06547 0.00336 0.00946 -0.00241 AFIX 43 H19 2 0.302656 0.592009 0.391321 11.00000 -1.20000 AFIX 0 C20 1 0.329527 0.592508 0.498276 11.00000 0.07482 0.05335 = 0.08159 0.00046 0.02530 -0.00243 C21 1 0.428818 0.581396 0.562145 11.00000 0.09459 0.05830 = 0.06744 -0.00203 0.02879 0.00284 AFIX 43 H21 2 0.404059 0.584562 0.605553 11.00000 -1.20000 AFIX 0 C22 1 0.561635 0.565959 0.561686 11.00000 0.09056 0.05766 = 0.05749 0.00183 0.01263 0.00649 AFIX 43 H22 2 0.626037 0.558887 0.604943 11.00000 -1.20000 AFIX 0 C23 1 0.191941 0.610947 0.499380 11.00000 0.08127 0.07671 = 0.10322 -0.00107 0.03466 -0.00131 C24 1 0.844033 0.539894 0.563905 11.00000 0.07963 0.11850 = 0.08061 0.01300 0.00231 0.01297 AFIX 137 H24A 2 0.851450 0.571018 0.592404 11.00000 -1.50000 H24B 2 0.933068 0.532708 0.553597 11.00000 -1.50000 H24C 2 0.817921 0.511073 0.589783 11.00000 -1.50000 AFIX 0 C25 1 0.781591 0.538609 0.432120 11.00000 0.08497 0.09265 = 0.08022 0.01030 0.02710 0.01582 AFIX 137 H25A 2 0.725889 0.511229 0.404968 11.00000 -1.50000 H25B 2 0.879019 0.528684 0.443798 11.00000 -1.50000 H25C 2 0.769287 0.570123 0.404242 11.00000 -1.50000 AFIX 0 C26 1 0.145834 0.691598 0.760806 11.00000 0.07727 0.04664 = 0.05301 -0.00112 0.00951 0.00363 C27 1 0.246958 0.680386 0.824256 11.00000 0.08802 0.06077 = 0.05494 -0.00100 0.00818 0.00098 AFIX 43 H27 2 0.223566 0.683858 0.867970 11.00000 -1.20000 AFIX 0 C28 1 0.379532 0.664421 0.823221 11.00000 0.08226 0.06807 = 0.06569 0.00269 -0.00251 -0.00027 AFIX 43 H28 2 0.444537 0.656961 0.866140 11.00000 -1.20000 AFIX 0 C29 1 0.418437 0.659191 0.758886 11.00000 0.07542 0.05819 = 0.08137 -0.00264 0.01306 -0.00079 C30 1 0.320864 0.672119 0.695845 11.00000 0.08926 0.05920 = 0.06680 -0.00065 0.01995 0.00566 AFIX 43 H30 2 0.346425 0.670089 0.652532 11.00000 -1.20000 AFIX 0 C31 1 0.188489 0.687709 0.696214 11.00000 0.08839 0.05754 = 0.05565 -0.00085 0.00811 0.00750 AFIX 43 H31 2 0.124967 0.695952 0.653129 11.00000 -1.20000 AFIX 0 C32 1 0.556495 0.640954 0.758042 11.00000 0.08201 0.07888 = 0.10200 0.00283 0.01734 0.00008 C33 1 -0.094605 0.713736 0.695218 11.00000 0.08449 0.10830 = 0.08213 0.01018 0.00497 0.01820 AFIX 137 H33A 2 -0.069351 0.743332 0.670446 11.00000 -1.50000 H33B 2 -0.183617 0.720124 0.705993 11.00000 -1.50000 H33C 2 -0.101576 0.683281 0.665459 11.00000 -1.50000 AFIX 0 C34 1 -0.029138 0.713021 0.827604 11.00000 0.10460 0.10512 = 0.07942 0.00157 0.03359 0.00839 AFIX 137 H34A 2 -0.019674 0.680710 0.853662 11.00000 -1.50000 H34B 2 -0.125335 0.724413 0.817227 11.00000 -1.50000 H34C 2 0.030153 0.739009 0.855961 11.00000 -1.50000 AFIX 0 C35 1 0.912664 0.504362 0.745908 11.00000 0.04986 0.07831 = 0.04937 0.00365 0.01258 0.00254 C36 1 0.982254 0.457297 0.741514 11.00000 0.06668 0.06236 = 0.06532 0.00363 0.01940 -0.01247 AFIX 43 H36 2 0.933252 0.425919 0.738089 11.00000 -1.20000 AFIX 0 C37 1 1.122559 0.457153 0.742227 11.00000 0.06467 0.05196 = 0.06633 0.00130 0.02030 0.00611 AFIX 43 H37 2 1.167961 0.425531 0.740010 11.00000 -1.20000 AFIX 0 C38 1 1.197303 0.503177 0.746182 11.00000 0.05162 0.05765 = 0.05398 0.00006 0.01426 0.00057 C39 1 1.128507 0.550050 0.749666 11.00000 0.06454 0.05292 = 0.06771 -0.00491 0.01491 -0.00732 AFIX 43 H39 2 1.177812 0.581317 0.752322 11.00000 -1.20000 AFIX 0 C40 1 0.987881 0.550773 0.749235 11.00000 0.06554 0.06173 = 0.06427 -0.00202 0.01572 0.01311 AFIX 43 H40 2 0.942852 0.582513 0.751180 11.00000 -1.20000 AFIX 0 C41 1 1.343649 0.502626 0.748149 11.00000 0.05670 0.08289 = 0.07533 -0.00288 0.01706 -0.00184 C42 1 0.146796 0.313747 0.742006 11.00000 0.06601 0.04749 = 0.06432 0.00266 0.01867 0.00261 C43 1 0.195913 0.320650 0.679680 11.00000 0.07894 0.06063 = 0.05606 -0.00078 0.01390 -0.00504 AFIX 43 H43 2 0.135629 0.314224 0.634998 11.00000 -1.20000 AFIX 0 C44 1 0.330204 0.336573 0.683929 11.00000 0.07739 0.06111 = 0.06210 0.00068 0.02506 -0.00370 AFIX 43 H44 2 0.360178 0.340465 0.642032 11.00000 -1.20000 AFIX 0 C45 1 0.422847 0.347069 0.749048 11.00000 0.06754 0.05502 = 0.06539 0.00171 0.01913 0.00130 C46 1 0.377214 0.339457 0.811596 11.00000 0.07197 0.06745 = 0.05835 0.00147 0.01422 0.00147 AFIX 43 H46 2 0.438601 0.345680 0.856036 11.00000 -1.20000 AFIX 0 C47 1 0.242987 0.322929 0.807885 11.00000 0.07852 0.06062 = 0.06005 0.00085 0.02437 0.00153 AFIX 43 H47 2 0.214936 0.317665 0.850080 11.00000 -1.20000 AFIX 0 C48 1 0.562583 0.365557 0.752282 11.00000 0.06983 0.07568 = 0.07681 0.00149 0.02039 0.00154 C49 1 -0.038952 0.291032 0.801437 11.00000 0.08012 0.09485 = 0.09922 0.00489 0.03682 -0.00469 AFIX 137 H49A 2 0.014261 0.263522 0.829560 11.00000 -1.50000 H49B 2 -0.136632 0.281490 0.787848 11.00000 -1.50000 H49C 2 -0.027907 0.322607 0.829163 11.00000 -1.50000 AFIX 0 C50 1 -0.088835 0.290831 0.669435 11.00000 0.07506 0.10961 = 0.09671 0.00785 0.00701 -0.01159 AFIX 137 H50A 2 -0.089444 0.320707 0.639234 11.00000 -1.50000 H50B 2 -0.181132 0.285813 0.676943 11.00000 -1.50000 H50C 2 -0.062097 0.260400 0.646838 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\280K\280K_a.res in P2(1)/n REM R1 = 0.0703 for 5257 Fo > 4sig(Fo) and 0.1653 for all 11659 data REM 567 parameters refined using 0 restraints END WGHT 0.0877 2.0053 REM Highest difference peak 0.188, deepest hole -0.191, 1-sigma level 0.045 Q1 1 0.9052 0.9363 0.4539 11.00000 0.05 0.19 Q2 1 0.5991 0.5415 0.7572 11.00000 0.05 0.17 Q3 1 0.8378 1.0159 0.4427 11.00000 0.05 0.16 Q4 1 0.6811 0.5414 0.3787 11.00000 0.05 0.16 Q5 1 1.5736 0.5023 0.7412 11.00000 0.05 0.16 Q6 1 0.2326 0.9403 0.5578 11.00000 0.05 0.15 Q7 1 0.8279 0.4927 0.4263 11.00000 0.05 0.15 Q8 1 0.1501 0.5585 0.5388 11.00000 0.05 0.15 Q9 1 -0.3840 0.7414 0.4589 11.00000 0.05 0.15 Q10 1 0.9534 0.9377 0.5594 11.00000 0.05 0.15 ; _shelx_res_checksum 88815 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 0.7412(3) 0.95412(10) 0.51076(13) 0.0770(7) Uani 1 1 d . . N2 N 0.0840(3) 0.87221(12) 0.50295(15) 0.0959(9) Uani 1 1 d . . N3 N -0.0219(3) 0.74789(12) 0.51131(15) 0.0919(9) Uani 1 1 d . . H3D H 0.019202 0.718765 0.507405 0.110 Uiso 1 1 calc R U H3E H 0.024129 0.776729 0.514285 0.110 Uiso 1 1 calc R U N4 N -0.7059(3) 0.74966(13) 0.51440(19) 0.1114(11) Uani 1 1 d . . N5 N 0.7375(3) 0.54729(10) 0.49714(12) 0.0755(7) Uani 1 1 d . . N6 N 0.0826(3) 0.62591(13) 0.50016(19) 0.1118(11) Uani 1 1 d . . N7 N 0.0122(3) 0.70539(10) 0.76129(12) 0.0767(7) Uani 1 1 d . . N8 N 0.6660(3) 0.62640(14) 0.7576(2) 0.1164(11) Uani 1 1 d . . N9 N 0.7736(3) 0.50501(11) 0.74592(14) 0.0923(9) Uani 1 1 d . . H9E H 0.731665 0.534263 0.747993 0.111 Uiso 1 1 calc R U H9D H 0.727809 0.476162 0.743852 0.111 Uiso 1 1 calc R U N10 N 1.4606(3) 0.50206(13) 0.74854(18) 0.1092(11) Uani 1 1 d . . N11 N 0.0113(2) 0.29926(10) 0.73795(13) 0.0746(7) Uani 1 1 d . . N12 N 0.6730(3) 0.37999(12) 0.75352(16) 0.0953(9) Uani 1 1 d . . C1 C 0.6081(3) 0.93874(9) 0.50895(14) 0.0588(6) Uani 1 1 d . . C2 C 0.5603(3) 0.93373(10) 0.57147(14) 0.0633(7) Uani 1 1 d . . H2 H 0.620575 0.942038 0.615497 0.076 Uiso 1 1 calc R U C3 C 0.4267(3) 0.91686(10) 0.56903(14) 0.0654(7) Uani 1 1 d . . H3 H 0.398117 0.913597 0.611410 0.078 Uiso 1 1 calc R U C4 C 0.3331(3) 0.90452(10) 0.50417(14) 0.0634(7) Uani 1 1 d . . C5 C 0.3777(3) 0.91030(11) 0.44176(14) 0.0692(7) Uani 1 1 d . . H5 H 0.315942 0.902716 0.397881 0.083 Uiso 1 1 calc R U C6 C 0.5114(3) 0.92703(10) 0.44358(14) 0.0675(7) Uani 1 1 d . . H6 H 0.538593 0.930692 0.400886 0.081 Uiso 1 1 calc R U C7 C 0.1942(3) 0.88665(13) 0.50293(15) 0.0742(8) Uani 1 1 d . . C8 C 0.7890(4) 0.96061(14) 0.44597(18) 0.0924(10) Uani 1 1 d . . H8A H 0.781248 0.927946 0.420800 0.139 Uiso 1 1 calc R U H8B H 0.885472 0.971781 0.458174 0.139 Uiso 1 1 calc R U H8C H 0.732077 0.986389 0.415969 0.139 Uiso 1 1 calc R U C9 C 0.8424(3) 0.96520(15) 0.57805(18) 0.0940(10) Uani 1 1 d . . H9A H 0.811299 0.994844 0.600509 0.141 Uiso 1 1 calc R U H9B H 0.932409 0.972661 0.569029 0.141 Uiso 1 1 calc R U H9C H 0.850455 0.935422 0.609097 0.141 Uiso 1 1 calc R U C10 C -0.1600(3) 0.74836(11) 0.51278(13) 0.0598(7) Uani 1 1 d . . C11 C -0.2289(3) 0.79522(11) 0.51950(14) 0.0627(7) Uani 1 1 d . . H11 H -0.179844 0.826574 0.522827 0.075 Uiso 1 1 calc R U C12 C -0.3678(3) 0.79559(10) 0.52126(14) 0.0600(6) Uani 1 1 d . . H12 H -0.411684 0.827054 0.526373 0.072 Uiso 1 1 calc R U C13 C -0.4433(3) 0.74913(10) 0.51544(13) 0.0552(6) Uani 1 1 d . . C14 C -0.3754(3) 0.70260(10) 0.50941(13) 0.0603(6) Uani 1 1 d . . H14 H -0.424712 0.671298 0.506252 0.072 Uiso 1 1 calc R U C15 C -0.2365(3) 0.70210(11) 0.50803(14) 0.0640(7) Uani 1 1 d . . H15 H -0.192640 0.670455 0.503871 0.077 Uiso 1 1 calc R U C16 C -0.5889(3) 0.74963(12) 0.51501(17) 0.0732(8) Uani 1 1 d . . C17 C 0.6033(3) 0.56051(9) 0.49757(14) 0.0594(6) Uani 1 1 d . . C18 C 0.5007(3) 0.56981(10) 0.43312(14) 0.0638(7) Uani 1 1 d . . H18 H 0.523305 0.565113 0.389409 0.077 Uiso 1 1 calc R U C19 C 0.3684(3) 0.58566(11) 0.43439(15) 0.0691(7) Uani 1 1 d . . H19 H 0.302656 0.592009 0.391321 0.083 Uiso 1 1 calc R U C20 C 0.3295(3) 0.59251(11) 0.49828(16) 0.0689(7) Uani 1 1 d . . C21 C 0.4288(3) 0.58140(11) 0.56214(16) 0.0719(8) Uani 1 1 d . . H21 H 0.404059 0.584562 0.605553 0.086 Uiso 1 1 calc R U C22 C 0.5616(3) 0.56596(11) 0.56169(15) 0.0696(7) Uani 1 1 d . . H22 H 0.626037 0.558887 0.604943 0.083 Uiso 1 1 calc R U C23 C 0.1919(4) 0.61095(13) 0.49938(19) 0.0850(9) Uani 1 1 d . . C24 C 0.8440(3) 0.53989(15) 0.56390(17) 0.0960(11) Uani 1 1 d . . H24A H 0.851450 0.571018 0.592404 0.144 Uiso 1 1 calc R U H24B H 0.933068 0.532708 0.553597 0.144 Uiso 1 1 calc R U H24C H 0.817921 0.511073 0.589783 0.144 Uiso 1 1 calc R U C25 C 0.7816(3) 0.53861(13) 0.43212(17) 0.0848(9) Uani 1 1 d . . H25A H 0.725889 0.511229 0.404968 0.127 Uiso 1 1 calc R U H25B H 0.879019 0.528684 0.443798 0.127 Uiso 1 1 calc R U H25C H 0.769287 0.570123 0.404242 0.127 Uiso 1 1 calc R U C26 C 0.1458(3) 0.69160(10) 0.76081(13) 0.0601(7) Uani 1 1 d . . C27 C 0.2470(3) 0.68039(11) 0.82426(15) 0.0696(7) Uani 1 1 d . . H27 H 0.223566 0.683858 0.867970 0.084 Uiso 1 1 calc R U C28 C 0.3795(3) 0.66442(11) 0.82322(16) 0.0757(8) Uani 1 1 d . . H28 H 0.444537 0.656961 0.866140 0.091 Uiso 1 1 calc R U C29 C 0.4184(3) 0.65919(11) 0.75889(17) 0.0728(8) Uani 1 1 d . . C30 C 0.3209(3) 0.67212(11) 0.69584(16) 0.0716(8) Uani 1 1 d . . H30 H 0.346425 0.670089 0.652532 0.086 Uiso 1 1 calc R U C31 C 0.1885(3) 0.68771(10) 0.69621(14) 0.0689(7) Uani 1 1 d . . H31 H 0.124967 0.695952 0.653129 0.083 Uiso 1 1 calc R U C32 C 0.5565(4) 0.64095(14) 0.75804(19) 0.0886(9) Uani 1 1 d . . C33 C -0.0946(3) 0.71374(15) 0.69522(17) 0.0944(10) Uani 1 1 d . . H33A H -0.069351 0.743332 0.670446 0.142 Uiso 1 1 calc R U H33B H -0.183617 0.720124 0.705993 0.142 Uiso 1 1 calc R U H33C H -0.101576 0.683281 0.665459 0.142 Uiso 1 1 calc R U C34 C -0.0291(4) 0.71302(15) 0.82760(17) 0.0945(10) Uani 1 1 d . . H34A H -0.019674 0.680710 0.853662 0.142 Uiso 1 1 calc R U H34B H -0.125335 0.724413 0.817227 0.142 Uiso 1 1 calc R U H34C H 0.030153 0.739009 0.855961 0.142 Uiso 1 1 calc R U C35 C 0.9127(3) 0.50436(11) 0.74591(13) 0.0591(7) Uani 1 1 d . . C36 C 0.9823(3) 0.45730(11) 0.74151(14) 0.0643(7) Uani 1 1 d . . H36 H 0.933252 0.425919 0.738089 0.077 Uiso 1 1 calc R U C37 C 1.1226(3) 0.45715(10) 0.74223(13) 0.0603(6) Uani 1 1 d . . H37 H 1.167961 0.425531 0.740010 0.072 Uiso 1 1 calc R U C38 C 1.1973(3) 0.50318(10) 0.74618(13) 0.0542(6) Uani 1 1 d . . C39 C 1.1285(3) 0.55005(10) 0.74967(14) 0.0620(7) Uani 1 1 d . . H39 H 1.177812 0.581317 0.752322 0.074 Uiso 1 1 calc R U C40 C 0.9879(3) 0.55077(11) 0.74923(14) 0.0639(7) Uani 1 1 d . . H40 H 0.942852 0.582513 0.751180 0.077 Uiso 1 1 calc R U C41 C 1.3436(3) 0.50263(12) 0.74815(16) 0.0715(8) Uani 1 1 d . . C42 C 0.1468(3) 0.31375(10) 0.74201(14) 0.0588(6) Uani 1 1 d . . C43 C 0.1959(3) 0.32065(10) 0.67968(14) 0.0657(7) Uani 1 1 d . . H43 H 0.135629 0.314224 0.634998 0.079 Uiso 1 1 calc R U C44 C 0.3302(3) 0.33657(10) 0.68393(15) 0.0655(7) Uani 1 1 d . . H44 H 0.360178 0.340465 0.642032 0.079 Uiso 1 1 calc R U C45 C 0.4228(3) 0.34707(10) 0.74905(14) 0.0622(7) Uani 1 1 d . . C46 C 0.3772(3) 0.33946(11) 0.81160(14) 0.0663(7) Uani 1 1 d . . H46 H 0.438601 0.345680 0.856036 0.080 Uiso 1 1 calc R U C47 C 0.2430(3) 0.32293(10) 0.80789(14) 0.0651(7) Uani 1 1 d . . H47 H 0.214936 0.317665 0.850080 0.078 Uiso 1 1 calc R U C48 C 0.5626(3) 0.36556(12) 0.75228(16) 0.0737(8) Uani 1 1 d . . C49 C -0.0390(3) 0.29103(14) 0.80144(18) 0.0888(10) Uani 1 1 d . . H49A H 0.014261 0.263522 0.829560 0.133 Uiso 1 1 calc R U H49B H -0.136632 0.281490 0.787848 0.133 Uiso 1 1 calc R U H49C H -0.027907 0.322607 0.829163 0.133 Uiso 1 1 calc R U C50 C -0.0888(3) 0.29083(15) 0.66943(19) 0.0963(10) Uani 1 1 d . . H50A H -0.089444 0.320707 0.639234 0.144 Uiso 1 1 calc R U H50B H -0.181132 0.285813 0.676943 0.144 Uiso 1 1 calc R U H50C H -0.062097 0.260400 0.646838 0.144 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 0.0766(16) 0.0876(18) 0.0686(15) 0.0005(13) 0.0214(12) -0.0134(13) N2 0.0760(18) 0.116(2) 0.092(2) 0.0040(17) 0.0153(15) -0.0113(17) N3 0.0554(14) 0.121(3) 0.103(2) -0.0031(16) 0.0257(14) 0.0043(14) N4 0.0655(19) 0.136(3) 0.138(3) -0.015(2) 0.0351(18) -0.0044(17) N5 0.0745(16) 0.0875(18) 0.0624(14) 0.0049(12) 0.0131(12) 0.0140(13) N6 0.088(2) 0.105(2) 0.153(3) 0.003(2) 0.049(2) 0.0090(18) N7 0.0853(17) 0.0835(17) 0.0596(14) 0.0016(12) 0.0148(12) 0.0132(14) N8 0.084(2) 0.118(3) 0.147(3) 0.000(2) 0.027(2) 0.0104(19) N9 0.0554(14) 0.130(3) 0.095(2) 0.0103(17) 0.0254(13) 0.0038(15) N10 0.0585(17) 0.139(3) 0.131(3) 0.001(2) 0.0259(16) 0.0016(16) N11 0.0700(15) 0.0816(17) 0.0731(16) 0.0048(13) 0.0192(12) -0.0104(13) N12 0.0758(18) 0.107(2) 0.106(2) 0.0064(17) 0.0273(16) -0.0067(16) C1 0.0721(17) 0.0460(14) 0.0595(15) 0.0008(11) 0.0186(13) -0.0016(12) C2 0.0740(18) 0.0596(16) 0.0542(15) -0.0035(12) 0.0117(13) -0.0065(13) C3 0.0788(19) 0.0630(17) 0.0560(15) -0.0010(12) 0.0198(13) 0.0000(14) C4 0.0670(17) 0.0569(16) 0.0644(16) 0.0021(12) 0.0127(13) 0.0015(13) C5 0.0789(19) 0.0687(18) 0.0561(16) -0.0016(13) 0.0092(13) -0.0003(15) C6 0.086(2) 0.0625(17) 0.0562(16) -0.0004(13) 0.0215(14) -0.0031(15) C7 0.071(2) 0.078(2) 0.0693(18) 0.0014(15) 0.0101(15) -0.0001(16) C8 0.095(2) 0.103(3) 0.090(2) -0.0001(19) 0.0433(19) -0.011(2) C9 0.077(2) 0.113(3) 0.089(2) 0.003(2) 0.0137(17) -0.0165(19) C10 0.0500(14) 0.080(2) 0.0494(14) -0.0011(12) 0.0120(11) 0.0004(13) C11 0.0637(16) 0.0609(17) 0.0637(16) 0.0008(13) 0.0162(12) -0.0127(13) C12 0.0639(16) 0.0509(15) 0.0671(16) -0.0012(12) 0.0194(12) 0.0045(12) C13 0.0529(15) 0.0582(16) 0.0559(14) -0.0007(11) 0.0163(11) -0.0016(12) C14 0.0654(16) 0.0515(15) 0.0647(16) -0.0045(12) 0.0172(12) -0.0060(12) C15 0.0666(17) 0.0613(17) 0.0644(16) -0.0034(13) 0.0170(13) 0.0122(14) C16 0.0582(18) 0.082(2) 0.082(2) -0.0068(15) 0.0220(14) -0.0019(14) C17 0.0736(17) 0.0454(14) 0.0577(15) 0.0020(11) 0.0137(13) 0.0028(12) C18 0.0748(18) 0.0582(16) 0.0575(15) 0.0011(12) 0.0145(13) 0.0022(13) C19 0.0723(18) 0.0656(18) 0.0655(17) 0.0034(13) 0.0095(14) -0.0024(14) C20 0.0748(18) 0.0534(16) 0.082(2) 0.0005(14) 0.0253(16) -0.0024(14) C21 0.095(2) 0.0583(17) 0.0674(18) -0.0020(13) 0.0288(16) 0.0028(15) C22 0.091(2) 0.0577(16) 0.0575(16) 0.0018(12) 0.0126(14) 0.0065(15) C23 0.081(2) 0.077(2) 0.103(2) -0.0011(18) 0.0347(19) -0.0013(17) C24 0.080(2) 0.119(3) 0.081(2) 0.013(2) 0.0023(17) 0.013(2) C25 0.085(2) 0.093(2) 0.080(2) 0.0103(17) 0.0271(17) 0.0158(18) C26 0.0773(18) 0.0466(14) 0.0530(15) -0.0011(11) 0.0095(13) 0.0036(12) C27 0.088(2) 0.0608(17) 0.0549(16) -0.0010(12) 0.0082(14) 0.0010(15) C28 0.082(2) 0.0681(19) 0.0657(18) 0.0027(14) -0.0025(15) -0.0003(16) C29 0.0754(19) 0.0582(17) 0.081(2) -0.0026(14) 0.0131(16) -0.0008(14) C30 0.089(2) 0.0592(17) 0.0668(18) -0.0006(13) 0.0199(15) 0.0057(15) C31 0.088(2) 0.0575(16) 0.0556(16) -0.0008(12) 0.0081(14) 0.0075(15) C32 0.082(2) 0.079(2) 0.102(3) 0.0028(18) 0.0173(19) 0.0001(19) C33 0.084(2) 0.108(3) 0.082(2) 0.0102(19) 0.0050(17) 0.0182(19) C34 0.105(3) 0.105(3) 0.079(2) 0.0016(19) 0.0336(19) 0.008(2) C35 0.0499(14) 0.0783(19) 0.0494(14) 0.0036(12) 0.0126(11) 0.0025(13) C36 0.0667(17) 0.0624(17) 0.0653(16) 0.0036(13) 0.0194(13) -0.0125(13) C37 0.0647(16) 0.0520(15) 0.0663(16) 0.0013(12) 0.0203(12) 0.0061(12) C38 0.0516(14) 0.0576(16) 0.0540(14) 0.0001(11) 0.0143(11) 0.0006(11) C39 0.0645(16) 0.0529(15) 0.0677(16) -0.0049(12) 0.0149(13) -0.0073(12) C40 0.0655(17) 0.0617(17) 0.0643(16) -0.0020(13) 0.0157(13) 0.0131(13) C41 0.0567(17) 0.083(2) 0.0753(19) -0.0029(15) 0.0171(14) -0.0018(14) C42 0.0660(16) 0.0475(14) 0.0643(16) 0.0027(12) 0.0187(13) 0.0026(12) C43 0.0789(19) 0.0606(17) 0.0561(15) -0.0008(12) 0.0139(13) -0.0050(14) C44 0.0774(19) 0.0611(17) 0.0621(16) 0.0007(13) 0.0251(14) -0.0037(14) C45 0.0675(17) 0.0550(16) 0.0654(17) 0.0017(12) 0.0191(13) 0.0013(13) C46 0.0720(18) 0.0674(17) 0.0584(16) 0.0015(13) 0.0142(13) 0.0015(14) C47 0.0785(19) 0.0606(17) 0.0600(16) 0.0009(12) 0.0244(14) 0.0015(14) C48 0.070(2) 0.076(2) 0.0768(19) 0.0015(15) 0.0204(15) 0.0015(16) C49 0.080(2) 0.095(2) 0.099(2) 0.0049(19) 0.0368(18) -0.0047(18) C50 0.075(2) 0.110(3) 0.097(2) 0.008(2) 0.0070(18) -0.0116(19) 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(2) C1 N1 C9 121.4(2) C8 N1 C9 116.8(3) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 122.9(2) C17 N5 C24 120.7(2) C25 N5 C24 116.3(3) C26 N7 C34 121.5(2) C26 N7 C33 121.4(2) C34 N7 C33 117.1(3) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 121.6(2) C42 N11 C50 121.5(2) C49 N11 C50 116.9(3) N1 C1 C2 122.0(2) N1 C1 C6 121.1(2) C2 C1 C6 117.0(3) C3 C2 C1 121.3(2) C3 C2 H2 119.3 C1 C2 H2 119.3 C2 C3 C4 121.0(3) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 118.3(3) C5 C4 C7 121.6(3) C3 C4 C7 120.1(3) C6 C5 C4 121.1(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 179.0(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 120.9(3) N3 C10 C11 121.0(3) C15 C10 C11 118.1(2) C12 C11 C10 120.9(2) C12 C11 H11 119.5 C10 C11 H11 119.5 C11 C12 C13 120.3(2) C11 C12 H12 119.8 C13 C12 H12 119.8 C14 C13 C12 119.0(2) C14 C13 C16 120.6(2) C12 C13 C16 120.3(2) C15 C14 C13 120.8(2) C15 C14 H14 119.6 C13 C14 H14 119.6 C14 C15 C10 120.9(2) C14 C15 H15 119.6 C10 C15 H15 119.6 N4 C16 C13 179.5(4) N5 C17 C22 121.6(2) N5 C17 C18 121.1(2) C22 C17 C18 117.3(3) C19 C18 C17 120.5(3) C19 C18 H18 119.7 C17 C18 H18 119.7 C18 C19 C20 121.7(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 120.5(3) C22 C21 C20 120.8(3) C22 C21 H21 119.6 C20 C21 H21 119.6 C21 C22 C17 121.5(3) C21 C22 H22 119.2 C17 C22 H22 119.2 N6 C23 C20 179.6(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(3) N7 C26 C31 121.4(2) C27 C26 C31 117.0(3) C28 C27 C26 121.3(3) C28 C27 H27 119.4 C26 C27 H27 119.4 C27 C28 C29 120.9(3) C27 C28 H28 119.5 C29 C28 H28 119.5 C30 C29 C28 118.4(3) C30 C29 C32 121.0(3) C28 C29 C32 120.6(3) C31 C30 C29 121.2(3) C31 C30 H30 119.4 C29 C30 H30 119.4 C30 C31 C26 121.2(3) C30 C31 H31 119.4 C26 C31 H31 119.4 N8 C32 C29 179.7(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 120.5(3) N9 C35 C36 120.9(3) C40 C35 C36 118.5(2) C37 C36 C35 120.3(2) C37 C36 H36 119.8 C35 C36 H36 119.8 C36 C37 C38 121.0(2) C36 C37 H37 119.5 C38 C37 H37 119.5 C37 C38 C39 118.9(2) C37 C38 C41 120.7(2) C39 C38 C41 120.4(2) C40 C39 C38 120.7(2) C40 C39 H39 119.7 C38 C39 H39 119.7 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 121.3(3) C47 C42 C43 117.0(3) C44 C43 C42 121.0(3) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 121.5(3) C43 C44 H44 119.3 C45 C44 H44 119.3 C44 C45 C46 118.4(3) C44 C45 C48 120.6(2) C46 C45 C48 120.9(3) C47 C46 C45 120.5(3) C47 C46 H46 119.8 C45 C46 H46 119.8 C46 C47 C42 121.5(3) C46 C47 H47 119.2 C42 C47 H47 119.2 N12 C48 C45 178.7(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 1.355(3) N1 C8 1.447(4) N1 C9 1.452(4) N2 C7 1.142(4) N3 C10 1.361(3) N3 H3D 0.8600 N3 H3E 0.8600 N4 C16 1.145(4) N5 C17 1.360(3) N5 C25 1.440(4) N5 C24 1.454(4) N6 C23 1.142(4) N7 C26 1.360(3) N7 C34 1.446(4) N7 C33 1.449(4) N8 C32 1.139(4) N9 C35 1.364(3) N9 H9E 0.8600 N9 H9D 0.8600 N10 C41 1.145(4) N11 C42 1.363(3) N11 C49 1.442(4) N11 C50 1.452(4) N12 C48 1.139(3) C1 C2 1.402(3) C1 C6 1.408(4) C2 C3 1.369(4) C2 H2 0.9300 C3 C4 1.391(4) C3 H3 0.9300 C4 C5 1.385(4) C4 C7 1.431(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 1.393(4) C10 C11 1.399(4) C11 C12 1.370(3) C11 H11 0.9300 C12 C13 1.391(3) C12 H12 0.9300 C13 C14 1.383(3) C13 C16 1.425(4) C14 C15 1.369(4) C14 H14 0.9300 C15 H15 0.9300 C17 C22 1.400(4) C17 C18 1.411(4) C18 C19 1.365(4) C18 H18 0.9300 C19 C20 1.386(4) C19 H19 0.9300 C20 C21 1.396(4) C20 C23 1.435(4) C21 C22 1.363(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 1.399(4) C26 C31 1.411(4) C27 C28 1.368(4) C27 H27 0.9300 C28 C29 1.390(4) C28 H28 0.9300 C29 C30 1.387(4) C29 C32 1.436(5) C30 C31 1.360(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 1.392(4) C35 C36 1.398(4) C36 C37 1.373(4) C36 H36 0.9300 C37 C38 1.380(3) C37 H37 0.9300 C38 C39 1.386(3) C38 C41 1.426(4) C39 C40 1.377(4) C39 H39 0.9300 C40 H40 0.9300 C42 C47 1.401(4) C42 C43 1.411(4) C43 C44 1.362(4) C43 H43 0.9300 C44 C45 1.380(4) C44 H44 0.9300 C45 C46 1.399(4) C45 C48 1.437(4) C46 C47 1.368(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