####################################################################### # # 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 2014 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_2014ncs0261a _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 11.4559(8) _cell_length_b 12.5005(8) _cell_length_c 17.2863(12) _cell_angle_alpha 86.624(2) _cell_angle_beta 75.7760(10) _cell_angle_gamma 73.463(2) _cell_volume 2300.16 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.42779(8) 0.77564(7) 0.38660(5) O2 O 0.33267(8) 0.68661(7) 0.12911(5) O3 O 0.04976(9) 0.83704(8) 0.31376(5) O4 O 0.12660(7) 0.84661(7) 0.05738(5) O5 O 0.58840(8) 1.36412(7) 0.13485(5) O6 O 0.74304(8) 1.14946(8) 0.20067(5) O7 O 0.45818(9) 1.28523(9) 0.38309(5) O8 O 0.56753(7) 0.90237(7) 0.39713(5) N1 N 0.18691(8) 0.83803(8) 0.19267(5) N2 N 0.53714(9) 1.23313(8) 0.25189(5) C1 C 0.43032(10) 0.85779(9) 0.33121(6) C2 C 0.36973(10) 0.87428(9) 0.27025(6) H2 H 0.3220 0.8251 0.2655 C3 C 0.37501(10) 0.96122(9) 0.21415(6) C4 C 0.31977(10) 0.97060(9) 0.14442(6) C5 C 0.23970(10) 0.90779(9) 0.13231(6) C6 C 0.20422(10) 0.91036(9) 0.06066(7) C7 C 0.24650(10) 0.97603(9) -0.00193(6) H7 H 0.2265 0.9750 -0.0520 C8 C 0.31779(10) 1.04235(9) 0.01048(6) H8 H 0.3441 1.0891 -0.0316 C9 C 0.35351(9) 1.04418(9) 0.08248(6) C10 C 0.42162(10) 1.12302(9) 0.09392(6) C11 C 0.44675(10) 1.20101(9) 0.03497(6) H11 H 0.4234 1.1987 -0.0138 C12 C 0.50382(10) 1.28079(9) 0.04483(7) H12 H 0.5222 1.3306 0.0029 C13 C 0.53422(10) 1.28722(9) 0.11748(7) C14 C 0.51041(10) 1.21149(9) 0.17765(6) C15 C 0.46001(9) 1.12386(9) 0.16581(6) C16 C 0.44668(10) 1.03351(9) 0.22263(6) C17 C 0.51281(10) 1.01154(9) 0.28380(7) H17 H 0.5647 1.0573 0.2876 C18 C 0.50546(10) 0.92739(9) 0.33773(6) C19 C 0.34659(11) 0.70739(10) 0.38516(7) H19A H 0.3763 0.6624 0.3353 H19B H 0.2602 0.7548 0.3878 C20 C 0.34872(12) 0.63197(10) 0.45662(7) H20A H 0.3247 0.6779 0.5058 H20B H 0.4349 0.5830 0.4521 C21 C 0.25918(12) 0.56033(10) 0.46293(7) H21A H 0.1739 0.6097 0.4647 H21B H 0.2855 0.5127 0.4145 C22 C 0.25426(11) 0.48624(10) 0.53623(7) H22A H 0.3375 0.4317 0.5317 H22B H 0.2362 0.5331 0.5843 C23 C 0.15565(13) 0.42343(11) 0.54671(8) H23A H 0.0727 0.4778 0.5497 H23B H 0.1751 0.3749 0.4994 C24 C 0.14855(13) 0.35227(11) 0.62110(7) H24A H 0.2311 0.2999 0.6195 H24B H 0.0872 0.3105 0.6233 H24C H 0.1227 0.4005 0.6685 C25 C 0.23605(10) 0.72170(9) 0.17944(7) C26 C 0.16654(12) 0.64440(10) 0.22640(8) H26A H 0.1984 0.5705 0.2007 H26B H 0.0769 0.6740 0.2284 H26C H 0.1790 0.6382 0.2808 C27 C 0.08136(10) 0.88769(10) 0.25407(7) C28 C 0.01270(12) 1.00623(11) 0.24070(8) H28A H -0.0635 1.0302 0.2836 H28B H -0.0101 1.0114 0.1893 H28C H 0.0669 1.0545 0.2405 C29 C 0.10295(11) 0.83399(10) -0.01907(6) H29A H 0.1830 0.8040 -0.0589 H29B H 0.0585 0.9071 -0.0378 C30 C 0.02317(11) 0.75409(10) -0.00890(7) H30A H -0.0542 0.7829 0.0334 H30B H 0.0698 0.6808 0.0083 C31 C -0.01192(11) 0.73913(10) -0.08629(7) H31A H -0.0551 0.8130 -0.1045 H31B H 0.0656 0.7077 -0.1278 C32 C -0.09676(12) 0.66264(11) -0.07699(7) H32A H -0.1728 0.6930 -0.0341 H32B H -0.0524 0.5883 -0.0601 C33 C -0.13663(11) 0.64876(11) -0.15292(8) H33A H -0.2042 0.6111 -0.1396 H33B H -0.1715 0.7236 -0.1736 C34 C -0.03014(12) 0.58191(11) -0.21807(8) H34A H -0.0622 0.5740 -0.2644 H34B H 0.0053 0.5078 -0.1980 H34C H 0.0351 0.6208 -0.2338 C35 C 0.60914(11) 1.44769(10) 0.07612(7) H35A H 0.5279 1.4970 0.0691 H35B H 0.6579 1.4118 0.0241 C36 C 0.68098(11) 1.51493(10) 0.10556(7) H36A H 0.7017 1.5690 0.0640 H36B H 0.7610 1.4638 0.1130 C37 C 0.61057(11) 1.57862(10) 0.18371(7) H37A H 0.5861 1.5252 0.2247 H37B H 0.5328 1.6328 0.1755 C38 C 0.68717(11) 1.64121(10) 0.21471(7) H38A H 0.6437 1.6660 0.2703 H38B H 0.7698 1.5888 0.2158 C39 C 0.70832(11) 1.74265(10) 0.16572(7) H39A H 0.6262 1.7977 0.1675 H39B H 0.7475 1.7191 0.1094 C40 C 0.79171(12) 1.79850(11) 0.19564(7) H40A H 0.7946 1.8674 0.1661 H40B H 0.8766 1.7478 0.1874 H40C H 0.7574 1.8162 0.2526 C41 C 0.66567(11) 1.21277(10) 0.25087(7) C42 C 0.70233(13) 1.27165(13) 0.31025(8) H42A H 0.6935 1.2322 0.3611 H42B H 0.6477 1.3483 0.3183 H42C H 0.7897 1.2730 0.2901 C43 C 0.43887(11) 1.27826(10) 0.31811(7) C44 C 0.30912(11) 1.31368(11) 0.30370(8) H44A H 0.2851 1.2476 0.2935 H44B H 0.3081 1.3628 0.2574 H44C H 0.2497 1.3538 0.3509 C45 C 0.64367(11) 0.97256(10) 0.40659(7) H45A H 0.5915 1.0507 0.4175 H45B H 0.7102 0.9708 0.3573 C46 C 0.70106(11) 0.92770(10) 0.47590(7) H46A H 0.7475 0.8480 0.4658 H46B H 0.6334 0.9328 0.5250 C47 C 0.79030(11) 0.99179(10) 0.48879(7) H47A H 0.7427 1.0708 0.5011 H47B H 0.8553 0.9896 0.4387 C48 C 0.85446(11) 0.94493(10) 0.55631(7) H48A H 0.9026 0.9953 0.5656 H48B H 0.7892 0.9443 0.6058 C49 C 0.94267(12) 0.82743(10) 0.53978(8) H49A H 0.8940 0.7761 0.5333 H49B H 1.0058 0.8271 0.4890 C50 C 1.00983(13) 0.78488(12) 0.60588(8) H50A H 1.0619 0.7080 0.5936 H50B H 0.9479 0.7870 0.6566 H50C H 1.0631 0.8322 0.6100 #END