####################################################################### # # 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_MP4-MCR-Me-Cd-Co1B1res _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 7.6821(17) _cell_length_b 7.8451(18) _cell_length_c 9.734(2) _cell_angle_alpha 74.717(3) _cell_angle_beta 85.850(3) _cell_angle_gamma 89.369(3) _cell_volume 564.388 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S -0.86277(5) -0.35843(6) -0.92345(5) O1 O -0.20156(14) -0.91925(15) -0.61147(12) N1 N -0.6998(2) -0.0663(2) -1.08975(15) N2 N -0.57491(17) -0.20800(18) -0.87911(14) N3 N -0.52643(18) -0.7153(2) -0.71007(15) N4 N -0.20916(17) -0.46476(18) -0.58622(14) N5 N -0.46180(17) -0.42928(18) -0.68847(14) N6 N -0.02556(18) -0.7841(2) -0.49236(15) C1 C -0.6936(2) -0.1960(2) -0.96836(17) C2 C -0.6202(2) -0.3456(2) -0.74917(16) H2 H -0.6830 -0.2904 -0.6784 C3 C -0.7419(2) -0.4865(2) -0.77864(17) H3A H -0.8238 -0.5347 -0.6928 C4 C -0.6449(2) -0.6392(2) -0.82136(17) H4 H -0.5752 -0.5920 -0.9143 C5 C -0.4157(2) -0.6015(2) -0.67497(16) C6 C -0.2576(2) -0.6232(2) -0.61270(16) C7 C -0.3327(2) -0.3529(2) -0.63257(17) H7 H -0.3334 -0.2333 -0.6283 C8 C -0.7676(2) -0.7835(2) -0.83485(19) H8A H -0.6994 -0.8796 -0.8585 H8B H -0.8458 -0.7348 -0.9106 H8C H -0.8368 -0.8294 -0.7441 C9 C -0.15976(19) -0.7855(2) -0.57301(17) H6A H 0.004(3) -0.688(3) -0.469(2) H1A H -0.622(3) 0.025(3) -1.104(2) H3 H -0.480(3) -0.813(3) -0.713(2) H6B H 0.039(3) -0.877(3) -0.465(2) H1B H -0.764(3) -0.076(3) -1.152(2) #END