#------------------------------------------------------------------------------ #$Date: 2018-01-09 05:00:40 +0200 (Tue, 09 Jan 2018) $ #$Revision: 204963 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229912.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_7229912 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 104.2540(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.7650(3) _cell_length_b 25.1863(9) _cell_length_c 18.9850(7) _cell_measurement_reflns_used 9692 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.23 _cell_measurement_theta_min 2.30 _cell_volume 4525.5(3) _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 120(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.992 _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 0.0903 _diffrn_reflns_av_unetI/netI 0.0387 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 154099 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.379 _diffrn_reflns_theta_min 1.371 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_T_max 0.992 _exptl_absorpt_correction_T_min 0.976 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.205 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.326 _exptl_crystal_size_mid 0.233 _exptl_crystal_size_min 0.107 _refine_diff_density_max 0.343 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11236 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.1383 _refine_ls_R_factor_gt 0.0876 _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^)+(0.1287P)^2^+5.0825P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2192 _refine_ls_wR_factor_ref 0.2858 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6894 _reflns_number_total 11236 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 120K _cod_database_code 7229912 _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\120K\120K_a.res in P2(1)/n C:\Users\lukman\Desktop\120K\120K_a.res created by SHELXL-2016/6 at 12:22:16 on 02-Mar-2017 CELL 0.71073 9.7650 25.1863 18.9850 90.000 104.254 90.000 ZERR 8.0000 0.0003 0.0009 0.0007 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 6 0 OMIT -1 12 2 OMIT 2 6 6 OMIT 1 0 1 OMIT 2 12 0 OMIT -1 8 2 OMIT 0 18 6 OMIT -2 8 8 OMIT 0 21 7 OMIT 1 4 6 OMIT 1 6 8 OMIT -2 14 2 OMIT 2 16 0 OMIT -2 20 4 OMIT 2 20 0 OMIT 1 12 6 OMIT 2 14 14 OMIT 0 0 14 OMIT 0 15 5 OMIT 1 20 6 OMIT 1 2 8 OMIT 0 2 1 OMIT 1 14 8 OMIT -2 22 2 OMIT 2 14 2 OMIT 2 20 12 OMIT -2 10 2 OMIT -3 10 8 OMIT -5 1 20 OMIT -6 1 18 OMIT 1 11 10 OMIT -6 1 14 OMIT -2 16 4 OMIT -1 10 8 OMIT 1 2 4 OMIT -1 4 6 OMIT 9 11 11 OMIT -7 1 18 OMIT -8 9 6 OMIT -6 3 15 OMIT -6 3 19 OMIT -6 9 22 OMIT -7 2 14 OMIT -7 0 17 OMIT 7 3 10 OMIT 7 3 8 OMIT 7 2 9 OMIT 7 3 9 OMIT 7 5 16 OMIT -6 2 17 OMIT -4 30 2 OMIT -6 3 17 OMIT -8 9 3 OMIT 1 4 1 OMIT -6 2 20 OMIT 6 3 14 ACTA 50 PLAN 10 0 0 LIST 6 1 SIZE 0.326 0.233 0.107 TEMP -153 L.S. 10 WGHT 0.128700 5.082500 FVAR 0.30097 N1 3 0.742231 0.953178 0.511428 11.00000 0.04411 0.04583 = 0.03171 -0.00054 0.01134 -0.00993 N2 3 0.077684 0.872837 0.502434 11.00000 0.04211 0.05408 = 0.03895 0.00059 0.00831 -0.00361 N3 3 -0.028997 0.747337 0.510292 11.00000 0.02770 0.05154 = 0.04817 -0.00035 0.01024 0.00107 AFIX 93 H3D 2 0.012781 0.716910 0.506343 11.00000 -1.20000 H3E 2 0.018779 0.777214 0.513138 11.00000 -1.20000 AFIX 0 N4 3 -0.718488 0.750771 0.513438 11.00000 0.03326 0.06141 = 0.06108 -0.00532 0.01409 -0.00050 N5 3 0.741772 0.549335 0.497342 11.00000 0.03790 0.04141 = 0.02945 0.00113 0.00436 0.00753 N6 3 0.079154 0.625196 0.500257 11.00000 0.04502 0.04741 = 0.05978 0.00087 0.02019 0.00195 N7 3 0.008015 0.704283 0.760273 11.00000 0.04743 0.04178 = 0.02857 0.00133 0.00755 0.00954 N8 3 0.669316 0.627608 0.756570 11.00000 0.04315 0.05399 = 0.05914 0.00269 0.00961 0.00162 N9 3 0.779255 0.506143 0.745799 11.00000 0.02789 0.05592 = 0.04605 0.00469 0.01142 0.00167 AFIX 93 H9E 2 0.736966 0.536708 0.748181 11.00000 -1.20000 H9D 2 0.731492 0.476300 0.743514 11.00000 -1.20000 AFIX 0 N10 3 1.471601 0.500943 0.747940 11.00000 0.03017 0.06615 = 0.05515 0.00216 0.00912 0.00188 N11 3 0.010182 0.301071 0.737980 11.00000 0.03756 0.04000 = 0.03469 0.00320 0.00978 -0.00680 N12 3 0.679092 0.379869 0.753080 11.00000 0.03937 0.05068 = 0.04566 0.00316 0.01182 -0.00134 C1 1 0.606742 0.939084 0.508909 11.00000 0.04109 0.02428 = 0.02873 0.00133 0.01068 -0.00056 C2 1 0.557943 0.934500 0.573296 11.00000 0.04389 0.03085 = 0.02622 0.00001 0.00730 -0.00066 AFIX 43 H2 2 0.619767 0.942863 0.618953 11.00000 -1.20000 AFIX 0 C3 1 0.422646 0.918144 0.570250 11.00000 0.04175 0.03105 = 0.02941 0.00048 0.01058 0.00193 AFIX 43 H3 2 0.392009 0.915642 0.613905 11.00000 -1.20000 AFIX 0 C4 1 0.328689 0.905046 0.503993 11.00000 0.03719 0.03069 = 0.03276 0.00157 0.00774 0.00180 C5 1 0.374443 0.910473 0.439785 11.00000 0.04500 0.03172 = 0.02853 -0.00022 0.00591 0.00093 AFIX 43 H5 2 0.311508 0.902486 0.394300 11.00000 -1.20000 AFIX 0 C6 1 0.509275 0.927213 0.442161 11.00000 0.04703 0.03081 = 0.03027 0.00059 0.01170 0.00021 AFIX 43 H6 2 0.537872 0.930920 0.398069 11.00000 -1.20000 AFIX 0 C7 1 0.188633 0.887012 0.502355 11.00000 0.04142 0.03861 = 0.02927 -0.00071 0.00449 0.00193 C8 1 0.789146 0.959309 0.444859 11.00000 0.04706 0.04905 = 0.04010 0.00045 0.01923 -0.00282 AFIX 137 H8A 2 0.773310 0.926082 0.417179 11.00000 -1.50000 H8B 2 0.890070 0.967996 0.456979 11.00000 -1.50000 H8C 2 0.735664 0.987981 0.415571 11.00000 -1.50000 AFIX 0 C9 1 0.842743 0.964518 0.579929 11.00000 0.04239 0.05160 = 0.03897 -0.00001 0.00829 -0.00668 AFIX 137 H9A 2 0.816673 0.997806 0.599983 11.00000 -1.50000 H9B 2 0.937672 0.967880 0.571823 11.00000 -1.50000 H9C 2 0.841732 0.935524 0.614222 11.00000 -1.50000 AFIX 0 C10 1 -0.167114 0.748185 0.511992 11.00000 0.02821 0.03944 = 0.02439 0.00186 0.00511 0.00145 C11 1 -0.235884 0.796293 0.519220 11.00000 0.03586 0.02951 = 0.03020 0.00095 0.00780 -0.00558 AFIX 43 H11 2 -0.184911 0.828727 0.523078 11.00000 -1.20000 AFIX 0 C12 1 -0.376349 0.796886 0.520766 11.00000 0.03582 0.02589 = 0.02954 0.00008 0.00734 0.00241 AFIX 43 H12 2 -0.421352 0.829647 0.525633 11.00000 -1.20000 AFIX 0 C13 1 -0.452849 0.749459 0.515200 11.00000 0.02951 0.03149 = 0.02739 0.00083 0.00647 -0.00136 C14 1 -0.385257 0.701603 0.509073 11.00000 0.03638 0.02630 = 0.02738 -0.00159 0.00709 -0.00316 AFIX 43 H14 2 -0.436251 0.669212 0.505946 11.00000 -1.20000 AFIX 0 C15 1 -0.245182 0.700914 0.507517 11.00000 0.03600 0.03085 = 0.02889 -0.00078 0.00753 0.00719 AFIX 43 H15 2 -0.200523 0.667955 0.503352 11.00000 -1.20000 AFIX 0 C16 1 -0.600790 0.750328 0.514311 11.00000 0.03329 0.03487 = 0.03589 -0.00178 0.00777 0.00119 C17 1 0.605447 0.560425 0.497619 11.00000 0.03817 0.02300 = 0.02897 0.00241 0.00685 0.00145 C18 1 0.500783 0.569207 0.431768 11.00000 0.04147 0.02900 = 0.02638 0.00133 0.00756 -0.00049 AFIX 43 H18 2 0.524002 0.564207 0.386481 11.00000 -1.20000 AFIX 0 C19 1 0.366854 0.584801 0.432983 11.00000 0.03894 0.03250 = 0.03194 0.00290 0.00504 0.00038 AFIX 43 H19 2 0.299175 0.591121 0.388422 11.00000 -1.20000 AFIX 0 C20 1 0.327724 0.591622 0.498932 11.00000 0.03796 0.02959 = 0.03821 0.00125 0.01133 -0.00069 C21 1 0.428728 0.580178 0.563846 11.00000 0.04671 0.02938 = 0.03137 -0.00183 0.01218 0.00035 AFIX 43 H21 2 0.403175 0.582822 0.608873 11.00000 -1.20000 AFIX 0 C22 1 0.562545 0.565370 0.563288 11.00000 0.04706 0.02977 = 0.02809 0.00026 0.00654 0.00058 AFIX 43 H22 2 0.628718 0.558182 0.608066 11.00000 -1.20000 AFIX 0 C23 1 0.189056 0.609973 0.499779 11.00000 0.04224 0.03918 = 0.04118 0.00064 0.01367 -0.00112 C24 1 0.847371 0.541577 0.565609 11.00000 0.03958 0.05114 = 0.03565 0.00629 0.00314 0.00313 AFIX 137 H24A 2 0.844495 0.571549 0.598132 11.00000 -1.50000 H24B 2 0.941385 0.539378 0.556079 11.00000 -1.50000 H24C 2 0.827257 0.508588 0.588530 11.00000 -1.50000 AFIX 0 C25 1 0.784598 0.539190 0.430613 11.00000 0.04092 0.04153 = 0.03580 0.00223 0.01136 0.00463 AFIX 137 H25A 2 0.739819 0.506453 0.408209 11.00000 -1.50000 H25B 2 0.887548 0.535328 0.441564 11.00000 -1.50000 H25C 2 0.755348 0.568940 0.397004 11.00000 -1.50000 AFIX 0 C26 1 0.143181 0.692208 0.759484 11.00000 0.04259 0.02374 = 0.02590 -0.00082 0.00480 0.00319 C27 1 0.246800 0.681462 0.824623 11.00000 0.05339 0.02764 = 0.02729 -0.00025 0.00642 0.00109 AFIX 43 H27 2 0.223013 0.685159 0.869977 11.00000 -1.20000 AFIX 0 C28 1 0.380559 0.665852 0.823390 11.00000 0.04760 0.03261 = 0.03197 -0.00040 0.00072 -0.00171 AFIX 43 H28 2 0.447707 0.658567 0.867810 11.00000 -1.20000 AFIX 0 C29 1 0.419754 0.660476 0.757538 11.00000 0.04113 0.03031 = 0.03841 -0.00149 0.00713 -0.00130 C30 1 0.320468 0.673370 0.692711 11.00000 0.04806 0.03019 = 0.03199 -0.00104 0.00631 0.00174 AFIX 43 H30 2 0.347006 0.671543 0.647873 11.00000 -1.20000 AFIX 0 C31 1 0.185882 0.688546 0.693133 11.00000 0.05024 0.02761 = 0.02570 0.00044 0.00354 0.00287 AFIX 43 H31 2 0.120206 0.696731 0.648566 11.00000 -1.20000 AFIX 0 C32 1 0.558316 0.642417 0.756436 11.00000 0.04245 0.04373 = 0.04280 0.00035 0.00480 -0.00451 C33 1 -0.098175 0.712636 0.693037 11.00000 0.04640 0.04610 = 0.03528 0.00150 0.00567 0.00763 AFIX 137 H33A 2 -0.079404 0.746173 0.670970 11.00000 -1.50000 H33B 2 -0.191824 0.714076 0.703117 11.00000 -1.50000 H33C 2 -0.095159 0.683312 0.659523 11.00000 -1.50000 AFIX 0 C34 1 -0.031482 0.712331 0.828465 11.00000 0.05610 0.04631 = 0.03773 0.00034 0.01766 0.00450 AFIX 137 H34A 2 -0.010941 0.680075 0.858057 11.00000 -1.50000 H34B 2 -0.132696 0.720249 0.818535 11.00000 -1.50000 H34C 2 0.022556 0.742098 0.854789 11.00000 -1.50000 AFIX 0 C35 1 0.918452 0.505027 0.745649 11.00000 0.02708 0.04036 = 0.02276 0.00188 0.00464 0.00180 C36 1 0.987980 0.456761 0.741179 11.00000 0.03764 0.02940 = 0.03104 0.00219 0.00874 -0.00673 AFIX 43 H36 2 0.936898 0.424370 0.737703 11.00000 -1.20000 AFIX 0 C37 1 1.129335 0.455836 0.741778 11.00000 0.03703 0.02702 = 0.02919 0.00246 0.00819 0.00234 AFIX 43 H37 2 1.175134 0.422826 0.739521 11.00000 -1.20000 AFIX 0 C38 1 1.205680 0.502987 0.745670 11.00000 0.02746 0.03158 = 0.02627 0.00113 0.00676 0.00278 C39 1 1.137102 0.551470 0.749267 11.00000 0.03639 0.02749 = 0.03048 -0.00191 0.00690 -0.00234 AFIX 43 H39 2 1.188049 0.583828 0.751710 11.00000 -1.20000 AFIX 0 C40 1 0.996292 0.552287 0.749266 11.00000 0.03796 0.03161 = 0.03015 -0.00134 0.00947 0.00633 AFIX 43 H40 2 0.950910 0.585353 0.751752 11.00000 -1.20000 AFIX 0 C41 1 1.353835 0.501923 0.747550 11.00000 0.03244 0.03356 = 0.03406 0.00088 0.00751 0.00130 C42 1 0.147534 0.313754 0.742073 11.00000 0.03724 0.02465 = 0.03043 0.00183 0.01058 0.00090 C43 1 0.197566 0.320184 0.678427 11.00000 0.04382 0.02967 = 0.02884 0.00088 0.00891 -0.00135 AFIX 43 H43 2 0.135706 0.313540 0.632184 11.00000 -1.20000 AFIX 0 C44 1 0.333657 0.335820 0.682717 11.00000 0.04408 0.03102 = 0.03184 0.00115 0.01463 0.00038 AFIX 43 H44 2 0.364844 0.339406 0.639342 11.00000 -1.20000 AFIX 0 C45 1 0.427484 0.346596 0.749424 11.00000 0.03733 0.03100 = 0.03219 0.00076 0.01192 0.00034 C46 1 0.381014 0.338996 0.813358 11.00000 0.04199 0.03381 = 0.02588 -0.00052 0.00756 0.00004 AFIX 43 H46 2 0.444199 0.345225 0.859353 11.00000 -1.20000 AFIX 0 C47 1 0.245438 0.322693 0.809806 11.00000 0.04398 0.03111 = 0.02889 0.00081 0.01283 -0.00044 AFIX 43 H47 2 0.216558 0.317285 0.853532 11.00000 -1.20000 AFIX 0 C48 1 0.567813 0.364913 0.752384 11.00000 0.03918 0.03925 = 0.03086 0.00092 0.00905 0.00279 C49 1 -0.038827 0.292394 0.803359 11.00000 0.03920 0.04333 = 0.04059 0.00237 0.01523 -0.00222 AFIX 137 H49A 2 0.009757 0.261545 0.829587 11.00000 -1.50000 H49B 2 -0.140925 0.285914 0.790066 11.00000 -1.50000 H49C 2 -0.018378 0.323870 0.834533 11.00000 -1.50000 AFIX 0 C50 1 -0.089713 0.292677 0.668151 11.00000 0.03924 0.05144 = 0.04018 0.00164 0.00458 -0.00330 AFIX 137 H50A 2 -0.085276 0.322707 0.635965 11.00000 -1.50000 H50B 2 -0.185477 0.289803 0.675283 11.00000 -1.50000 H50C 2 -0.065672 0.259865 0.646173 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\120K\120K_a.res in P2(1)/n REM R1 = 0.0876 for 6894 Fo > 4sig(Fo) and 0.1383 for all 11236 data REM 567 parameters refined using 0 restraints END WGHT 0.1265 4.9870 REM Highest difference peak 0.343, deepest hole -0.453, 1-sigma level 0.079 Q1 1 1.2815 0.4962 0.7505 11.00000 0.05 0.34 Q2 1 -0.5223 0.7490 0.5165 11.00000 0.05 0.34 Q3 1 -0.2052 0.3326 0.7435 11.00000 0.05 0.33 Q4 1 1.5625 0.5450 0.7430 11.00000 0.05 0.33 Q5 1 0.9527 0.9216 0.5075 11.00000 0.05 0.31 Q6 1 -0.3195 0.6734 0.6992 11.00000 0.05 0.31 Q7 1 0.2650 0.9007 0.5027 11.00000 0.05 0.29 Q8 1 -0.8143 0.7882 0.5115 11.00000 0.05 0.29 Q9 1 -0.1647 0.3016 0.7363 11.00000 0.05 0.29 Q10 1 -0.4275 0.8792 0.4982 11.00000 0.05 0.28 ; _shelx_res_checksum 70138 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 0.7422(2) 0.95318(10) 0.51143(12) 0.0402(5) Uani 1 1 d . . N2 N 0.0777(3) 0.87284(10) 0.50243(13) 0.0453(6) Uani 1 1 d . . N3 N -0.0290(2) 0.74734(10) 0.51029(13) 0.0423(6) Uani 1 1 d . . H3D H 0.012781 0.716910 0.506343 0.051 Uiso 1 1 calc R U H3E H 0.018779 0.777214 0.513138 0.051 Uiso 1 1 calc R U N4 N -0.7185(3) 0.75077(11) 0.51344(16) 0.0515(7) Uani 1 1 d . . N5 N 0.7418(2) 0.54934(9) 0.49734(11) 0.0369(5) Uani 1 1 d . . N6 N 0.0792(3) 0.62520(10) 0.50026(15) 0.0495(6) Uani 1 1 d . . N7 N 0.0080(2) 0.70428(9) 0.76027(11) 0.0396(5) Uani 1 1 d . . N8 N 0.6693(3) 0.62761(11) 0.75657(15) 0.0526(6) Uani 1 1 d . . N9 N 0.7793(2) 0.50614(10) 0.74580(13) 0.0429(6) Uani 1 1 d . . H9E H 0.736966 0.536708 0.748181 0.051 Uiso 1 1 calc R U H9D H 0.731492 0.476300 0.743514 0.051 Uiso 1 1 calc R U N10 N 1.4716(3) 0.50094(11) 0.74794(15) 0.0507(7) Uani 1 1 d . . N11 N 0.0102(2) 0.30107(9) 0.73798(12) 0.0373(5) Uani 1 1 d . . N12 N 0.6791(3) 0.37987(10) 0.75308(13) 0.0450(6) Uani 1 1 d . . C1 C 0.6067(3) 0.93908(9) 0.50891(13) 0.0310(5) Uani 1 1 d . . C2 C 0.5579(3) 0.93450(10) 0.57330(13) 0.0339(5) Uani 1 1 d . . H2 H 0.619767 0.942863 0.618953 0.041 Uiso 1 1 calc R U C3 C 0.4226(3) 0.91814(10) 0.57025(13) 0.0338(5) Uani 1 1 d . . H3 H 0.392009 0.915642 0.613905 0.041 Uiso 1 1 calc R U C4 C 0.3287(3) 0.90505(10) 0.50399(13) 0.0337(5) Uani 1 1 d . . C5 C 0.3744(3) 0.91047(10) 0.43979(13) 0.0356(6) Uani 1 1 d . . H5 H 0.311508 0.902486 0.394300 0.043 Uiso 1 1 calc R U C6 C 0.5093(3) 0.92721(10) 0.44216(14) 0.0357(6) Uani 1 1 d . . H6 H 0.537872 0.930920 0.398069 0.043 Uiso 1 1 calc R U C7 C 0.1886(3) 0.88701(11) 0.50236(13) 0.0372(6) Uani 1 1 d . . C8 C 0.7891(3) 0.95931(12) 0.44486(15) 0.0439(7) Uani 1 1 d . . H8A H 0.773310 0.926082 0.417179 0.066 Uiso 1 1 calc R U H8B H 0.890070 0.967996 0.456979 0.066 Uiso 1 1 calc R U H8C H 0.735664 0.987981 0.415571 0.066 Uiso 1 1 calc R U C9 C 0.8427(3) 0.96452(12) 0.57993(15) 0.0446(7) Uani 1 1 d . . H9A H 0.816673 0.997806 0.599983 0.067 Uiso 1 1 calc R U H9B H 0.937672 0.967880 0.571823 0.067 Uiso 1 1 calc R U H9C H 0.841732 0.935524 0.614222 0.067 Uiso 1 1 calc R U C10 C -0.1671(3) 0.74819(10) 0.51199(13) 0.0309(5) Uani 1 1 d . . C11 C -0.2359(3) 0.79629(10) 0.51922(13) 0.0319(5) Uani 1 1 d . . H11 H -0.184911 0.828727 0.523078 0.038 Uiso 1 1 calc R U C12 C -0.3763(3) 0.79689(9) 0.52077(13) 0.0305(5) Uani 1 1 d . . H12 H -0.421352 0.829647 0.525633 0.037 Uiso 1 1 calc R U C13 C -0.4528(3) 0.74946(9) 0.51520(13) 0.0296(5) Uani 1 1 d . . C14 C -0.3853(3) 0.70160(9) 0.50907(12) 0.0301(5) Uani 1 1 d . . H14 H -0.436251 0.669212 0.505946 0.036 Uiso 1 1 calc R U C15 C -0.2452(3) 0.70091(10) 0.50752(13) 0.0320(5) Uani 1 1 d . . H15 H -0.200523 0.667955 0.503352 0.038 Uiso 1 1 calc R U C16 C -0.6008(3) 0.75033(10) 0.51431(14) 0.0348(6) Uani 1 1 d . . C17 C 0.6054(3) 0.56043(9) 0.49762(13) 0.0303(5) Uani 1 1 d . . C18 C 0.5008(3) 0.56921(10) 0.43177(13) 0.0324(5) Uani 1 1 d . . H18 H 0.524002 0.564207 0.386481 0.039 Uiso 1 1 calc R U C19 C 0.3669(3) 0.58480(10) 0.43298(14) 0.0351(5) Uani 1 1 d . . H19 H 0.299175 0.591121 0.388422 0.042 Uiso 1 1 calc R U C20 C 0.3277(3) 0.59162(10) 0.49893(14) 0.0349(5) Uani 1 1 d . . C21 C 0.4287(3) 0.58018(10) 0.56385(14) 0.0354(6) Uani 1 1 d . . H21 H 0.403175 0.582822 0.608873 0.042 Uiso 1 1 calc R U C22 C 0.5625(3) 0.56537(10) 0.56329(13) 0.0354(6) Uani 1 1 d . . H22 H 0.628718 0.558182 0.608066 0.043 Uiso 1 1 calc R U C23 C 0.1891(3) 0.60997(11) 0.49978(15) 0.0403(6) Uani 1 1 d . . C24 C 0.8474(3) 0.54158(12) 0.56561(15) 0.0432(6) Uani 1 1 d . . H24A H 0.844495 0.571549 0.598132 0.065 Uiso 1 1 calc R U H24B H 0.941385 0.539378 0.556079 0.065 Uiso 1 1 calc R U H24C H 0.827257 0.508588 0.588530 0.065 Uiso 1 1 calc R U C25 C 0.7846(3) 0.53919(11) 0.43061(14) 0.0391(6) Uani 1 1 d . . H25A H 0.739819 0.506453 0.408209 0.059 Uiso 1 1 calc R U H25B H 0.887548 0.535328 0.441564 0.059 Uiso 1 1 calc R U H25C H 0.755348 0.568940 0.397004 0.059 Uiso 1 1 calc R U C26 C 0.1432(3) 0.69221(9) 0.75948(12) 0.0314(5) Uani 1 1 d . . C27 C 0.2468(3) 0.68146(10) 0.82462(14) 0.0367(6) Uani 1 1 d . . H27 H 0.223013 0.685159 0.869977 0.044 Uiso 1 1 calc R U C28 C 0.3806(3) 0.66585(10) 0.82339(14) 0.0390(6) Uani 1 1 d . . H28 H 0.447707 0.658567 0.867810 0.047 Uiso 1 1 calc R U C29 C 0.4198(3) 0.66048(10) 0.75754(14) 0.0371(6) Uani 1 1 d . . C30 C 0.3205(3) 0.67337(10) 0.69271(14) 0.0374(6) Uani 1 1 d . . H30 H 0.347006 0.671543 0.647873 0.045 Uiso 1 1 calc R U C31 C 0.1859(3) 0.68855(10) 0.69313(13) 0.0355(6) Uani 1 1 d . . H31 H 0.120206 0.696731 0.648566 0.043 Uiso 1 1 calc R U C32 C 0.5583(3) 0.64242(12) 0.75644(16) 0.0440(6) Uani 1 1 d . . C33 C -0.0982(3) 0.71264(12) 0.69304(15) 0.0434(6) Uani 1 1 d . . H33A H -0.079404 0.746173 0.670970 0.065 Uiso 1 1 calc R U H33B H -0.191824 0.714076 0.703117 0.065 Uiso 1 1 calc R U H33C H -0.095159 0.683312 0.659523 0.065 Uiso 1 1 calc R U C34 C -0.0315(3) 0.71233(12) 0.82846(15) 0.0456(7) Uani 1 1 d . . H34A H -0.010941 0.680075 0.858057 0.068 Uiso 1 1 calc R U H34B H -0.132696 0.720249 0.818535 0.068 Uiso 1 1 calc R U H34C H 0.022556 0.742098 0.854789 0.068 Uiso 1 1 calc R U C35 C 0.9185(2) 0.50503(10) 0.74565(12) 0.0303(5) Uani 1 1 d . . C36 C 0.9880(3) 0.45676(10) 0.74118(13) 0.0326(5) Uani 1 1 d . . H36 H 0.936898 0.424370 0.737703 0.039 Uiso 1 1 calc R U C37 C 1.1293(3) 0.45584(10) 0.74178(13) 0.0311(5) Uani 1 1 d . . H37 H 1.175134 0.422826 0.739521 0.037 Uiso 1 1 calc R U C38 C 1.2057(2) 0.50299(9) 0.74567(12) 0.0284(5) Uani 1 1 d . . C39 C 1.1371(3) 0.55147(10) 0.74927(13) 0.0317(5) Uani 1 1 d . . H39 H 1.188049 0.583828 0.751710 0.038 Uiso 1 1 calc R U C40 C 0.9963(3) 0.55229(10) 0.74927(13) 0.0330(5) Uani 1 1 d . . H40 H 0.950910 0.585353 0.751752 0.040 Uiso 1 1 calc R U C41 C 1.3538(3) 0.50192(10) 0.74755(14) 0.0335(5) Uani 1 1 d . . C42 C 0.1475(3) 0.31375(9) 0.74207(13) 0.0304(5) Uani 1 1 d . . C43 C 0.1976(3) 0.32018(10) 0.67843(13) 0.0341(5) Uani 1 1 d . . H43 H 0.135706 0.313540 0.632184 0.041 Uiso 1 1 calc R U C44 C 0.3337(3) 0.33582(10) 0.68272(14) 0.0347(5) Uani 1 1 d . . H44 H 0.364844 0.339406 0.639342 0.042 Uiso 1 1 calc R U C45 C 0.4275(3) 0.34660(10) 0.74942(13) 0.0329(5) Uani 1 1 d . . C46 C 0.3810(3) 0.33900(10) 0.81336(13) 0.0340(5) Uani 1 1 d . . H46 H 0.444199 0.345225 0.859353 0.041 Uiso 1 1 calc R U C47 C 0.2454(3) 0.32269(10) 0.80981(13) 0.0340(5) Uani 1 1 d . . H47 H 0.216558 0.317285 0.853532 0.041 Uiso 1 1 calc R U C48 C 0.5678(3) 0.36491(11) 0.75238(14) 0.0364(6) Uani 1 1 d . . C49 C -0.0388(3) 0.29239(11) 0.80336(15) 0.0401(6) Uani 1 1 d . . H49A H 0.009757 0.261545 0.829587 0.060 Uiso 1 1 calc R U H49B H -0.140925 0.285914 0.790066 0.060 Uiso 1 1 calc R U H49C H -0.018378 0.323870 0.834533 0.060 Uiso 1 1 calc R U C50 C -0.0897(3) 0.29268(12) 0.66815(15) 0.0445(7) Uani 1 1 d . . H50A H -0.085276 0.322707 0.635965 0.067 Uiso 1 1 calc R U H50B H -0.185477 0.289803 0.675283 0.067 Uiso 1 1 calc R U H50C H -0.065672 0.259865 0.646173 0.067 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 0.0441(13) 0.0458(13) 0.0317(11) -0.0005(9) 0.0113(9) -0.0099(10) N2 0.0421(14) 0.0541(15) 0.0390(13) 0.0006(11) 0.0083(10) -0.0036(11) N3 0.0277(11) 0.0515(15) 0.0482(14) -0.0004(11) 0.0102(10) 0.0011(9) N4 0.0333(13) 0.0614(18) 0.0611(17) -0.0053(13) 0.0141(12) -0.0005(11) N5 0.0379(12) 0.0414(12) 0.0294(11) 0.0011(9) 0.0044(9) 0.0075(9) N6 0.0450(14) 0.0474(14) 0.0598(16) 0.0009(12) 0.0202(12) 0.0020(11) N7 0.0474(13) 0.0418(13) 0.0286(11) 0.0013(9) 0.0076(9) 0.0095(10) N8 0.0431(14) 0.0540(16) 0.0591(16) 0.0027(12) 0.0096(12) 0.0016(12) N9 0.0279(11) 0.0559(15) 0.0461(13) 0.0047(11) 0.0114(10) 0.0017(10) N10 0.0302(13) 0.0662(18) 0.0551(16) 0.0022(13) 0.0091(11) 0.0019(11) N11 0.0376(12) 0.0400(12) 0.0347(11) 0.0032(9) 0.0098(9) -0.0068(9) N12 0.0394(13) 0.0507(15) 0.0457(13) 0.0032(11) 0.0118(10) -0.0013(11) C1 0.0411(13) 0.0243(11) 0.0287(11) 0.0013(9) 0.0107(10) -0.0006(10) C2 0.0439(14) 0.0309(12) 0.0262(11) 0.0000(9) 0.0073(10) -0.0007(10) C3 0.0417(14) 0.0310(12) 0.0294(12) 0.0005(9) 0.0106(10) 0.0019(10) C4 0.0372(13) 0.0307(13) 0.0328(12) 0.0016(10) 0.0077(10) 0.0018(10) C5 0.0450(15) 0.0317(13) 0.0285(12) -0.0002(10) 0.0059(10) 0.0009(11) C6 0.0470(15) 0.0308(13) 0.0303(12) 0.0006(10) 0.0117(11) 0.0002(11) C7 0.0414(15) 0.0386(14) 0.0293(12) -0.0007(10) 0.0045(10) 0.0019(11) C8 0.0471(16) 0.0490(16) 0.0401(15) 0.0004(12) 0.0192(12) -0.0028(13) C9 0.0424(15) 0.0516(17) 0.0390(14) 0.0000(12) 0.0083(12) -0.0067(13) C10 0.0282(12) 0.0394(14) 0.0244(11) 0.0019(9) 0.0051(9) 0.0015(9) C11 0.0359(13) 0.0295(12) 0.0302(12) 0.0009(9) 0.0078(10) -0.0056(10) C12 0.0358(13) 0.0259(11) 0.0295(11) 0.0001(9) 0.0073(9) 0.0024(9) C13 0.0295(12) 0.0315(12) 0.0274(11) 0.0008(9) 0.0065(9) -0.0014(9) C14 0.0364(13) 0.0263(11) 0.0274(11) -0.0016(9) 0.0071(9) -0.0032(9) C15 0.0360(13) 0.0309(12) 0.0289(11) -0.0008(9) 0.0075(10) 0.0072(10) C16 0.0333(14) 0.0349(14) 0.0359(13) -0.0018(10) 0.0078(10) 0.0012(10) C17 0.0382(13) 0.0230(11) 0.0290(11) 0.0024(9) 0.0069(9) 0.0015(9) C18 0.0415(14) 0.0290(12) 0.0264(11) 0.0013(9) 0.0076(10) -0.0005(10) C19 0.0389(14) 0.0325(13) 0.0319(12) 0.0029(10) 0.0050(10) 0.0004(10) C20 0.0380(14) 0.0296(12) 0.0382(13) 0.0012(10) 0.0113(11) -0.0007(10) C21 0.0467(15) 0.0294(12) 0.0314(12) -0.0018(10) 0.0122(11) 0.0004(11) C22 0.0471(15) 0.0298(12) 0.0281(12) 0.0003(9) 0.0065(10) 0.0006(11) C23 0.0422(15) 0.0392(15) 0.0412(14) 0.0006(11) 0.0137(12) -0.0011(12) C24 0.0396(15) 0.0511(17) 0.0357(14) 0.0063(12) 0.0031(11) 0.0031(12) C25 0.0409(14) 0.0415(15) 0.0358(13) 0.0022(11) 0.0114(11) 0.0046(11) C26 0.0426(14) 0.0237(11) 0.0259(11) -0.0008(9) 0.0048(10) 0.0032(10) C27 0.0534(16) 0.0276(12) 0.0273(12) -0.0002(9) 0.0064(11) 0.0011(11) C28 0.0476(16) 0.0326(13) 0.0320(13) -0.0004(10) 0.0007(11) -0.0017(11) C29 0.0411(14) 0.0303(13) 0.0384(14) -0.0015(10) 0.0071(11) -0.0013(10) C30 0.0481(15) 0.0302(13) 0.0320(13) -0.0010(10) 0.0063(11) 0.0017(11) C31 0.0502(15) 0.0276(12) 0.0257(11) 0.0004(9) 0.0035(10) 0.0029(11) C32 0.0425(16) 0.0437(16) 0.0428(15) 0.0003(12) 0.0048(12) -0.0045(12) C33 0.0464(16) 0.0461(16) 0.0353(14) 0.0015(12) 0.0057(11) 0.0076(12) C34 0.0561(18) 0.0463(16) 0.0377(14) 0.0003(12) 0.0177(13) 0.0045(13) C35 0.0271(12) 0.0404(14) 0.0228(10) 0.0019(9) 0.0046(9) 0.0018(9) C36 0.0376(13) 0.0294(12) 0.0310(12) 0.0022(9) 0.0087(10) -0.0067(10) C37 0.0370(13) 0.0270(12) 0.0292(11) 0.0025(9) 0.0082(10) 0.0023(9) C38 0.0275(12) 0.0316(12) 0.0263(11) 0.0011(9) 0.0068(9) 0.0028(9) C39 0.0364(13) 0.0275(12) 0.0305(12) -0.0019(9) 0.0069(10) -0.0023(9) C40 0.0380(13) 0.0316(12) 0.0301(12) -0.0013(9) 0.0095(10) 0.0063(10) C41 0.0324(13) 0.0336(13) 0.0341(13) 0.0009(10) 0.0075(10) 0.0013(9) C42 0.0372(13) 0.0247(11) 0.0304(12) 0.0018(9) 0.0106(10) 0.0009(9) C43 0.0438(14) 0.0297(12) 0.0288(12) 0.0009(9) 0.0089(10) -0.0014(10) C44 0.0441(14) 0.0310(13) 0.0318(12) 0.0012(10) 0.0146(10) 0.0004(10) C45 0.0373(13) 0.0310(12) 0.0322(12) 0.0008(10) 0.0119(10) 0.0003(10) C46 0.0420(14) 0.0338(13) 0.0259(11) -0.0005(9) 0.0076(10) 0.0000(10) C47 0.0440(14) 0.0311(12) 0.0289(12) 0.0008(9) 0.0128(10) -0.0004(10) C48 0.0392(14) 0.0393(14) 0.0309(12) 0.0009(10) 0.0091(10) 0.0028(11) C49 0.0392(14) 0.0433(15) 0.0406(14) 0.0024(11) 0.0152(11) -0.0022(11) C50 0.0392(15) 0.0514(17) 0.0402(15) 0.0016(12) 0.0046(11) -0.0033(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C9 121.4(2) C1 N1 C8 120.6(2) C9 N1 C8 118.0(2) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 122.1(2) C17 N5 C24 120.2(2) C25 N5 C24 117.4(2) C26 N7 C33 120.6(2) C26 N7 C34 120.9(2) C33 N7 C34 118.4(2) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 120.9(2) C42 N11 C50 121.1(2) C49 N11 C50 117.9(2) N1 C1 C6 121.4(2) N1 C1 C2 121.4(2) C6 C1 C2 117.3(2) C3 C2 C1 120.8(2) C3 C2 H2 119.6 C1 C2 H2 119.6 C2 C3 C4 121.3(2) C2 C3 H3 119.4 C4 C3 H3 119.4 C3 C4 C5 118.6(2) C3 C4 C7 120.3(2) C5 C4 C7 121.2(2) C6 C5 C4 120.6(2) C6 C5 H5 119.7 C4 C5 H5 119.7 C5 C6 C1 121.5(2) C5 C6 H6 119.3 C1 C6 H6 119.3 N2 C7 C4 178.7(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 121.1(2) C15 C10 C11 118.1(2) C12 C11 C10 120.8(2) C12 C11 H11 119.6 C10 C11 H11 119.6 C11 C12 C13 120.3(2) C11 C12 H12 119.9 C13 C12 H12 119.9 C14 C13 C12 119.3(2) C14 C13 C16 120.4(2) C12 C13 C16 120.2(2) C15 C14 C13 120.5(2) C15 C14 H14 119.8 C13 C14 H14 119.8 C14 C15 C10 121.0(2) C14 C15 H15 119.5 C10 C15 H15 119.5 N4 C16 C13 179.7(3) N5 C17 C22 121.6(2) N5 C17 C18 121.3(2) C22 C17 C18 117.1(2) C19 C18 C17 120.7(2) C19 C18 H18 119.6 C17 C18 H18 119.6 C18 C19 C20 121.3(2) C18 C19 H19 119.4 C20 C19 H19 119.4 C21 C20 C19 118.0(2) C21 C20 C23 121.1(2) C19 C20 C23 120.9(2) C22 C21 C20 121.1(2) C22 C21 H21 119.4 C20 C21 H21 119.4 C21 C22 C17 121.6(2) C21 C22 H22 119.2 C17 C22 H22 119.2 N6 C23 C20 179.2(3) N5 C24 H24A 109.5 N5 C24 H24B 109.5 H24A C24 H24B 109.5 N5 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 N5 C25 H25A 109.5 N5 C25 H25B 109.5 H25A C25 H25B 109.5 N5 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 N7 C26 C27 121.3(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 120.9(2) C27 C28 H28 119.5 C29 C28 H28 119.5 C28 C29 C30 118.6(2) C28 C29 C32 120.7(2) C30 C29 C32 120.8(2) C31 C30 C29 121.0(2) C31 C30 H30 119.5 C29 C30 H30 119.5 C30 C31 C26 120.9(2) C30 C31 H31 119.6 C26 C31 H31 119.6 N8 C32 C29 178.9(3) 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 120.8(2) N9 C35 C36 121.1(2) C40 C35 C36 118.2(2) C37 C36 C35 120.8(2) C37 C36 H36 119.6 C35 C36 H36 119.6 C36 C37 C38 120.5(2) C36 C37 H37 119.8 C38 C37 H37 119.8 C37 C38 C39 119.3(2) C37 C38 C41 120.4(2) C39 C38 C41 120.3(2) C40 C39 C38 120.2(2) C40 C39 H39 119.9 C38 C39 H39 119.9 C39 C40 C35 121.1(2) C39 C40 H40 119.5 C35 C40 H40 119.5 N10 C41 C38 179.0(3) N11 C42 C47 121.5(2) N11 C42 C43 121.2(2) C47 C42 C43 117.2(2) C44 C43 C42 121.0(2) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 121.4(2) C43 C44 H44 119.3 C45 C44 H44 119.3 C44 C45 C46 118.5(2) C44 C45 C48 120.4(2) C46 C45 C48 121.1(2) C47 C46 C45 120.6(2) C47 C46 H46 119.7 C45 C46 H46 119.7 C46 C47 C42 121.3(2) C46 C47 H47 119.4 C42 C47 H47 119.4 N12 C48 C45 178.4(3) N11 C49 H49A 109.5 N11 C49 H49B 109.5 H49A C49 H49B 109.5 N11 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 N11 C50 H50A 109.5 N11 C50 H50B 109.5 H50A C50 H50B 109.5 N11 C50 H50C 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C1 1.359(3) N1 C9 1.452(3) N1 C8 1.455(3) N2 C7 1.141(3) N3 C10 1.357(3) N3 H3D 0.8800 N3 H3E 0.8800 N4 C16 1.145(3) N5 C17 1.361(3) N5 C25 1.451(3) N5 C24 1.457(3) N6 C23 1.142(4) N7 C26 1.358(3) N7 C33 1.448(3) N7 C34 1.453(3) N8 C32 1.146(4) N9 C35 1.360(3) N9 H9E 0.8800 N9 H9D 0.8800 N10 C41 1.148(3) N11 C42 1.362(3) N11 C49 1.453(3) N11 C50 1.455(3) N12 C48 1.147(3) C1 C6 1.417(4) C1 C2 1.422(3) C2 C3 1.371(4) C2 H2 0.9500 C3 C4 1.402(4) C3 H3 0.9500 C4 C5 1.404(3) C4 C7 1.434(4) C5 C6 1.373(4) C5 H5 0.9500 C6 H6 0.9500 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C15 1.405(4) C10 C11 1.408(3) C11 C12 1.379(3) C11 H11 0.9500 C12 C13 1.399(3) C12 H12 0.9500 C13 C14 1.393(3) C13 C16 1.441(3) C14 C15 1.376(3) C14 H14 0.9500 C15 H15 0.9500 C17 C22 1.415(3) C17 C18 1.424(3) C18 C19 1.371(4) C18 H18 0.9500 C19 C20 1.407(4) C19 H19 0.9500 C20 C21 1.406(4) C20 C23 1.435(4) C21 C22 1.361(4) C21 H21 0.9500 C22 H22 0.9500 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.418(3) C26 C31 1.424(3) C27 C28 1.370(4) C27 H27 0.9500 C28 C29 1.401(4) C28 H28 0.9500 C29 C30 1.404(4) C29 C32 1.432(4) C30 C31 1.371(4) C30 H30 0.9500 C31 H31 0.9500 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C40 1.405(4) C35 C36 1.405(3) C36 C37 1.378(3) C36 H36 0.9500 C37 C38 1.394(3) C37 H37 0.9500 C38 C39 1.402(3) C38 C41 1.439(3) C39 C40 1.375(3) C39 H39 0.9500 C40 H40 0.9500 C42 C47 1.419(3) C42 C43 1.420(3) C43 C44 1.369(4) C43 H43 0.9500 C44 C45 1.395(4) C44 H44 0.9500 C45 C46 1.410(3) C45 C48 1.434(4) C46 C47 1.372(4) C46 H46 0.9500 C47 H47 0.9500 C49 H49A 0.9800 C49 H49B 0.9800 C49 H49C 0.9800 C50 H50A 0.9800 C50 H50B 0.9800 C50 H50C 0.9800