####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2015 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_sad _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7626(15) _cell_length_b 7.9144(18) _cell_length_c 21.892(5) _cell_angle_alpha 94.407(5) _cell_angle_beta 98.175(4) _cell_angle_gamma 106.478(4) _cell_volume 1103.65 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C10 C 1.00305(12) 0.67685(11) 0.70053(4) H50A H 0.9212 0.5554 0.7061 H50B H 0.9732 0.7611 0.7311 C11 C 0.93129(12) 0.71450(11) 0.63513(4) H11A H 0.9504 0.6241 0.6046 H11B H 1.0210 0.8319 0.6284 C12 C 0.70278(12) 0.71337(12) 0.62332(4) H12A H 0.6143 0.5998 0.6335 H12B H 0.6864 0.8104 0.6516 C13 C 0.62457(12) 0.73595(11) 0.55649(4) H13A H 0.6372 0.6371 0.5283 H13B H 0.7152 0.8480 0.5459 C14 C 0.39782(13) 0.73953(12) 0.54543(4) H14A H 0.3079 0.6296 0.5577 H14B H 0.3863 0.8413 0.5724 O1 O -0.53621(10) 0.88056(9) 0.14168(3) N3 N 1.57163(13) 0.83351(11) 0.91826(4) N1 N 1.66113(14) 0.59817(12) 0.95623(4) C15 C 1.61324(13) 0.68139(12) 0.90807(4) N2 N 1.60627(13) 0.60797(12) 0.85038(4) C17 C 1.53893(13) 0.67795(13) 0.79359(4) H4A H 1.5844 0.6222 0.7582 H4B H 1.6098 0.8073 0.7981 C18 C 1.30273(13) 0.64580(12) 0.77838(4) H5A H 1.2301 0.5193 0.7805 H5B H 1.2599 0.7183 0.8099 C19 C 1.23598(13) 0.69276(12) 0.71394(4) H6A H 1.2675 0.6128 0.6822 H6B H 1.3184 0.8159 0.7106 C20 C 0.31697(13) 0.75480(11) 0.47802(4) H7A H 0.3293 0.6533 0.4510 H7B H 0.4067 0.8650 0.4659 C21 C 0.08983(13) 0.75771(11) 0.46650(4) H8A H -0.0006 0.6469 0.4780 H8B H 0.0767 0.8585 0.4937 C22 C 0.01303(13) 0.77514(11) 0.39904(4) H9A H 0.0243 0.6734 0.3720 H9B H 0.1051 0.8849 0.3874 C23 C -0.21270(13) 0.78102(12) 0.38722(4) H10A H -0.3038 0.6704 0.3987 H10B H -0.2234 0.8813 0.4152 C24 C -0.29640(13) 0.80106(11) 0.32109(4) C25 C -0.16902(13) 0.84395(12) 0.27634(4) H25 H -0.0240 0.8565 0.2869 C1 C -0.24779(13) 0.86893(12) 0.21666(4) H1 H -0.1555 0.8977 0.1875 C2 C -0.46087(13) 0.85255(11) 0.19839(4) C3 C -0.50952(13) 0.78127(12) 0.30270(4) H3 H -0.6015 0.7504 0.3318 C4 C -0.59048(13) 0.80547(12) 0.24314(4) H4 H -0.7362 0.7899 0.2324 H100 H 1.553(2) 0.9013(18) 0.8898(7) H101 H 1.716(2) 0.5124(18) 0.9500(6) H102 H 1.588(2) 0.8759(17) 0.9564(7) H103 H 1.681(2) 0.6587(19) 0.9918(7) H105 H 1.618(2) 0.504(2) 0.8479(7) O8 O 1.68167(11) 1.89128(9) 1.05132(3) C5 C 1.86914(16) 2.03538(14) 1.06827(5) H5C H 1.8537 2.1162 1.1022 H5D H 1.8964 2.0995 1.0323 H5E H 1.9863 1.9896 1.0819 H106 H 1.615(2) 1.882(2) 1.0817(8) O9 O -0.86581(12) 0.65890(10) 0.06891(4) C6 C -1.03648(15) 0.57419(14) 0.09765(5) H6C H -0.9837 0.5366 0.1367 H6D H -1.1284 0.4701 0.0699 H6E H -1.1153 0.6573 0.1062 H104 H -0.772(2) 0.736(2) 0.0972(7) #END