####################################################################### # # 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 2011 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_stahl94 _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 11.1197(2) _cell_length_b 11.5266(2) _cell_length_c 15.2968(3) _cell_angle_alpha 110.0918(7) _cell_angle_beta 107.2836(6) _cell_angle_gamma 90.1277(7) _cell_volume 1746.24 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pd1 Pd 0.397908(16) -0.083761(16) 0.118121(13) Cl1 Cl 0.19977(6) -0.17525(7) 0.09390(6) N1 N 0.5652(2) 0.0136(2) 0.14002(15) N2 N 0.3316(2) 0.0628(2) 0.06938(16) C1 C 0.6823(3) -0.0155(3) 0.1749(2) H1 H 0.6909 -0.0939 0.1823 C2 C 0.7904(3) 0.0634(3) 0.2005(2) H2 H 0.8711 0.0388 0.2253 C3 C 0.7826(2) 0.1793(3) 0.1904(2) C4 C 0.6612(2) 0.2056(3) 0.14916(19) H4 H 0.6509 0.2811 0.1372 C5 C 0.5550(2) 0.1235(2) 0.12532(18) C6 C 0.4239(2) 0.1508(2) 0.08488(18) C7 C 0.3961(2) 0.2588(2) 0.06672(19) H7 H 0.4633 0.3182 0.0774 C8 C 0.2709(2) 0.2820(2) 0.03295(18) C9 C 0.1770(2) 0.1887(3) 0.0162(2) H9 H 0.0900 0.1984 -0.0083 C10 C 0.2109(2) 0.0831(3) 0.0353(2) H10A H 0.1455 0.0213 0.0237 C11 C 0.9018(3) 0.2705(3) 0.2250(2) C12 C 0.9582(3) 0.3095(4) 0.3366(3) H12A H 0.8972 0.3523 0.3677 H12C H 1.0366 0.3656 0.3598 H12B H 0.9768 0.2355 0.3537 C13 C 0.9978(3) 0.2052(4) 0.1758(3) H13B H 1.0211 0.1336 0.1952 H13C H 1.0739 0.2636 0.1965 H13A H 0.9598 0.1768 0.1043 C14 C 0.8733(3) 0.3854(4) 0.1978(3) H14B H 0.8357 0.3599 0.1265 H14C H 0.9522 0.4404 0.2197 H14A H 0.8137 0.4296 0.2298 C15 C 0.2370(2) 0.4054(3) 0.0217(2) C16 C 0.3400(3) 0.4682(3) 0.0003(3) H16B H 0.4184 0.4887 0.0559 H16C H 0.3125 0.5445 -0.0100 H16A H 0.3553 0.4116 -0.0589 C17 C 0.1154(4) 0.3846(4) -0.0655(4) H17B H 0.1256 0.3224 -0.1247 H17C H 0.0999 0.4631 -0.0761 H17A H 0.0434 0.3549 -0.0512 C18 C 0.2177(5) 0.4894(3) 0.1160(3) H18A H 0.1514 0.4487 0.1294 H18C H 0.1922 0.5681 0.1094 H18B H 0.2971 0.5058 0.1703 C19 C 0.4805(3) -0.2099(3) 0.1770(2) H19A H 0.4165 -0.2805 0.1602 H19B H 0.5485 -0.2428 0.1490 C20 C 0.5363(3) -0.1480(3) 0.2884(2) H20 H 0.5971 -0.0751 0.3023 C21 C 0.4436(6) -0.0999(6) 0.3501(5) H21B H 0.4847 -0.0267 0.4101 H21A H 0.3651 -0.0780 0.3108 C22 C 0.4160(6) -0.2137(6) 0.3754(5) H22B H 0.3687 -0.1939 0.4233 H22A H 0.3692 -0.2856 0.3161 C23 C 0.5511(5) -0.2359(6) 0.4199(5) H23A H 0.5929 -0.1708 0.4850 H23B H 0.5549 -0.3187 0.4260 N3 N 0.6083(5) -0.2281(7) 0.3444(6) S1 S 0.7621(3) -0.2164(4) 0.3722(3) O1 O 0.8045(8) -0.3097(7) 0.4125(7) O2 O 0.7924(9) -0.2110(11) 0.2890(6) C24 C 0.8223(4) -0.0682(3) 0.4690(2) C25 C 0.8340(4) -0.0534(3) 0.5654(3) H25 H 0.8194 -0.1236 0.5814 C26 C 0.8670(4) 0.0643(4) 0.63821(18) H26 H 0.8750 0.0744 0.7041 C27 C 0.8884(4) 0.1671(3) 0.6147(2) C28 C 0.8767(4) 0.1522(3) 0.5183(2) H28 H 0.8913 0.2225 0.5023 C29 C 0.8437(4) 0.0346(4) 0.44547(18) H29 H 0.8357 0.0244 0.3796 C30 C 0.9156(7) 0.2975(7) 0.6913(5) H30C H 1.0056 0.3273 0.7105 H30B H 0.8948 0.2964 0.7489 H30A H 0.8639 0.3531 0.6638 C1S C 0.4233(5) 0.2295(4) 0.3274(4) H1S H 0.3582 0.1662 0.3135 C2S C 0.3943(4) 0.3292(5) 0.2966(4) H2S H 0.3093 0.3342 0.2617 C3S C 0.4897(5) 0.4218(4) 0.3168(4) H3S H 0.4699 0.4900 0.2958 C4S C 0.6141(4) 0.4147(5) 0.3678(4) H4S H 0.6792 0.4779 0.3817 C5S C 0.6431(4) 0.3149(5) 0.3986(4) H5S H 0.7281 0.3100 0.4335 C6S C 0.5477(5) 0.2223(4) 0.3784(4) H6S H 0.5675 0.1541 0.3994 H20A H 0.5961 -0.0711 0.3108 C21A C 0.4247(7) -0.1283(9) 0.3274(7) H21D H 0.4131 -0.0390 0.3511 H21C H 0.3457 -0.1751 0.2757 C22A C 0.4575(12) -0.1761(10) 0.4102(8) H22C H 0.3797 -0.2057 0.4188 H22D H 0.5076 -0.1100 0.4724 C23A C 0.5353(7) -0.2830(8) 0.3812(7) H23D H 0.5994 -0.2887 0.4399 H23C H 0.4798 -0.3630 0.3455 N3A N 0.5974(6) -0.2536(8) 0.3169(7) S1A S 0.7524(5) -0.2384(4) 0.3522(4) O1A O 0.7923(12) -0.3394(8) 0.3840(8) O2A O 0.7879(13) -0.2232(13) 0.2736(7) C24A C 0.8082(5) -0.1010(4) 0.4562(3) C25A C 0.8146(5) -0.0989(4) 0.5489(3) H25A H 0.7962 -0.1738 0.5578 C26A C 0.8478(5) 0.0128(5) 0.6286(2) H26A H 0.8522 0.0143 0.6919 C27A C 0.8747(5) 0.1224(4) 0.6155(3) C28A C 0.8683(5) 0.1203(4) 0.5229(3) H28A H 0.8867 0.1952 0.5139 C29A C 0.8351(6) 0.0086(4) 0.4432(2) H29A H 0.8307 0.0071 0.3799 C30A C 0.9038(8) 0.2496(7) 0.6993(5) H30F H 0.9956 0.2744 0.7252 H30E H 0.8732 0.2440 0.7517 H30D H 0.8612 0.3115 0.6744 C7S C 0.3584(6) 0.2602(8) 0.3277(6) H7S H 0.2793 0.2107 0.2898 C8S C 0.3623(9) 0.3875(8) 0.3750(8) H8S H 0.2859 0.4252 0.3695 C9S C 0.4781(12) 0.4598(6) 0.4304(7) H9S H 0.4808 0.5469 0.4627 C10S C 0.5900(9) 0.4048(9) 0.4384(7) H10 H 0.6691 0.4542 0.4763 C11S C 0.5861(6) 0.2774(9) 0.3911(7) H11 H 0.6626 0.2398 0.3966 C12S C 0.4703(8) 0.2051(6) 0.3358(5) H12 H 0.4677 0.1180 0.3034 #END