####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated 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. # ####################################################################### data_php748 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.8021(5) _cell_length_b 9.8837(5) _cell_length_c 14.5865(8) _cell_angle_alpha 106.946(4) _cell_angle_beta 91.423(4) _cell_angle_gamma 110.709(5) _cell_volume 1251.47 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C10 C -0.2480(2) -0.1111(2) 0.04551(15) H10A H -0.1959 -0.1724 0.0124 H10B H -0.3024 -0.1567 0.0897 H10C H -0.1788 -0.0104 0.0807 C31 C -0.0905(3) 0.3313(3) 0.2888(2) H31A H -0.1658 0.2403 0.2462 H31B H -0.0498 0.3074 0.3398 H31C H -0.0141 0.3715 0.253 C28 C -0.1567(3) 0.4494(2) 0.3321(2) C29 C -0.0378(4) 0.5991(3) 0.3974(2) H29A H -0.0018 0.5826 0.4534 H29B H -0.0792 0.6759 0.4175 H29C H 0.0421 0.6323 0.3621 C30 C -0.2673(3) 0.3842(3) 0.3966(2) H30A H -0.3474 0.2947 0.3568 H30B H -0.3047 0.4595 0.4304 H30C H -0.2185 0.3577 0.4425 N4 N 0.06060(14) 0.37831(15) 0.05930(14) N7 N -0.16449(14) 0.12991(15) -0.05475(13) N3 N 0.15309(15) 0.51524(16) 0.12087(14) N1 N -0.06607(15) 0.50416(15) 0.13722(13) N2 N 0.07895(16) 0.59121(16) 0.16765(14) C8 C -0.27807(17) -0.02385(18) -0.09999(15) C6 C -0.20888(16) 0.23716(18) 0.01715(17) H6A H -0.2599 0.189 0.0623 H6B H -0.2754 0.2683 -0.0143 C5 C -0.07447(16) 0.37344(17) 0.07014(16) C9 C -0.35367(17) -0.10105(17) -0.02789(15) H9A H -0.4104 -0.0448 0.0066 H9B H -0.4221 -0.2035 -0.0636 C12 C -0.2978(2) -0.2801(2) -0.22608(16) H12A H -0.3339 -0.3399 -0.1842 H12B H -0.2418 -0.3246 -0.2695 H12C H -0.3794 -0.2783 -0.2627 C22 C -0.80067(19) 0.0323(2) -0.49613(13) H22 H -0.8826 -0.0561 -0.5265 C11 C -0.19983(19) -0.1178(2) -0.16555(14) H11A H -0.1526 -0.0635 -0.209 H11B H -0.1228 -0.1225 -0.125 C21 C -0.7555(2) 0.1480(2) -0.53675(12) H21 H -0.8165 0.1471 -0.5869 C25 C -0.3041(2) 0.5267(2) 0.1052(2) H25A H -0.2629 0.5687 0.0559 H25B H -0.3709 0.573 0.1332 H25C H -0.3562 0.4184 0.0771 C24 C -0.1811(2) 0.5584(2) 0.1833(2) C20 C -0.6205(3) 0.2640(2) -0.50298(16) H20 H -0.5772 0.3271 -0.5393 C27 C -0.2481(2) 0.4717(2) 0.2543(2) H27A H -0.3102 0.5213 0.2882 H27B H -0.3136 0.3702 0.2145 C26 C -0.1076(3) 0.7329(2) 0.2313(2) H26A H -0.0258 0.7564 0.2786 H26B H -0.178 0.771 0.2622 H26C H -0.0733 0.7798 0.1828 C13 C -0.3844(4) -0.0218(4) -0.1844(3) O14 O -0.5155(4) -0.1062(4) -0.2011(3) N15 N -0.3248(3) 0.0793(3) -0.2305(2) C16 C -0.4078(5) 0.0900(4) -0.3106(3) H16A H -0.4709 -0.0123 -0.3505 H16B H -0.3391 0.1348 -0.3502 C17 C -0.5026(4) 0.1838(4) -0.2800(2) H17A H -0.5665 0.1457 -0.236 H17B H -0.4401 0.2895 -0.2464 C18 C -0.5942(3) 0.1740(3) -0.3676(2) C19 C -0.5494(4) 0.2855(4) -0.4128(3) H19 H -0.4703 0.3764 -0.3821 C23 C -0.7234(5) 0.0479(5) -0.4092(4) H23 H -0.7587 -0.0264 -0.3793 H15 H -0.233(5) 0.142(5) -0.208(3) H7 H -0.088(2) 0.124(2) -0.0288(15) C13A C -0.4068(5) 0.0019(5) -0.1445(4) O14A O -0.5350(4) -0.0899(4) -0.1588(3) N15A N -0.3633(3) 0.1185(4) -0.1804(3) C16A C -0.4618(4) 0.1469(4) -0.2411(3) H16C H -0.4437 0.2551 -0.2196 H16D H -0.5627 0.0922 -0.2341 C17A C -0.4424(6) 0.0975(7) -0.3470(4) H17C H -0.3431 0.1567 -0.3543 H17D H -0.4544 -0.0091 -0.3672 C18A C -0.5507(4) 0.1175(4) -0.4124(2) C19A C -0.5081(5) 0.2386(6) -0.4488(3) H19A H -0.4096 0.3033 -0.4391 C23A C -0.6956(6) 0.0147(6) -0.4385(4) H23A H -0.7243 -0.0697 -0.4169 H15A H -0.275(6) 0.177(6) -0.164(3) #END