####################################################################### # # 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_phmept _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 9.1802(8) _cell_length_b 32.097(3) _cell_length_c 9.2877(8) _cell_angle_alpha 90.00 _cell_angle_beta 116.521(1) _cell_angle_gamma 90.00 _cell_volume 2448.71 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pt1 Pt 0.0000 0.5000 0.5000 Cl1 Cl 0.0946(3) 0.43233(7) 0.5398(4) Cl2 Cl 0.2623(2) 0.52509(6) 0.5872(2) Cl3 Cl 0.0351(3) 0.50300(9) 0.7625(2) Cl1 Cl -0.0946(3) 0.56767(7) 0.4602(4) Cl2 Cl -0.2623(2) 0.47491(6) 0.4128(2) Cl3 Cl -0.0351(3) 0.49700(9) 0.2375(2) O1 O 0.3003(7) 0.25586(15) 0.7040(6) O2 O 0.5808(8) 0.3707(3) 0.9400(7) N1 N 0.5907(11) 0.4064(3) 0.6563(12) H1D H 0.5406 0.3971 0.7181 C1 C 0.4579(17) 0.4249(5) 0.5098(16) H1A H 0.3756 0.4036 0.4529 H1B H 0.5030 0.4355 0.4390 H1C H 0.4077 0.4479 0.5409 C2 C 0.6565(13) 0.3672(4) 0.6132(17) H2B H 0.7235 0.3511 0.7116 H2C H 0.7253 0.3748 0.5600 N2 N 0.3356(9) 0.28333(19) 0.4973(7) H2A H 0.3207 0.2798 0.3977 N3 N 0.2387(8) 0.21754(17) 0.4744(7) H3A H 0.2264 0.2193 0.3751 N4 N 0.6330(9) 0.4365(3) 1.0370(8) H4A H 0.6808 0.4521 1.1234 N5 N 0.7293(7) 0.38124(17) 1.2118(7) H5A H 0.7689 0.4006 1.2865 C3 C 0.5099(7) 0.34115(17) 0.4986(7) H3B H 0.5482 0.3188 0.4556 H3C H 0.4402 0.3584 0.4102 C4 C 0.4075(13) 0.3223(3) 0.5783(11) H4B H 0.4780 0.3170 0.6940 H4C H 0.3208 0.3420 0.5688 C5 C 0.2913(10) 0.2528(2) 0.5670(8) C6 C 0.2023(9) 0.1789(2) 0.5222(9) C7 C 0.1271(11) 0.1747(2) 0.6235(9) H7A H 0.0960 0.1988 0.6625 C8 C 0.0981(10) 0.1357(3) 0.6668(11) H8A H 0.0505 0.1332 0.7386 C9 C 0.1373(12) 0.0999(3) 0.6072(14) H9A H 0.1180 0.0731 0.6385 C10 C 0.2050(12) 0.1041(3) 0.5016(14) H10A H 0.2308 0.0800 0.4583 C11 C 0.2353(7) 0.14335(17) 0.4586(8) H11A H 0.2795 0.1458 0.3840 C12 C 0.7379(7) 0.43181(17) 0.7716(8) H12A H 0.8046 0.4406 0.7218 H12B H 0.8030 0.4171 0.8695 C13 C 0.6478(13) 0.4673(3) 0.7973(11) H13A H 0.5765 0.4796 0.6912 H13B H 0.7278 0.4889 0.8608 C14 C 0.5449(14) 0.4573(5) 0.8809(12) H14A H 0.4974 0.4835 0.8974 H14B H 0.4538 0.4392 0.8099 C15 C 0.6448(9) 0.3950(3) 1.0557(10) C16 C 0.7599(10) 0.3395(3) 1.2658(12) C17 C 0.8823(12) 0.3332(3) 1.4181(12) H17A H 0.9448 0.3562 1.4790 C18 C 0.9151(15) 0.2930(4) 1.4838(16) H18A H 0.9972 0.2888 1.5905 C19 C 0.8293(17) 0.2604(4) 1.394(2) H19A H 0.8497 0.2328 1.4357 C20 C 0.7121(18) 0.2687(4) 1.243(2) H20A H 0.6537 0.2456 1.1792 C21 C 0.6724(13) 0.3062(3) 1.1751(17) H21B H 0.5875 0.3099 1.0693 N1' N 0.6798(11) 0.3870(3) 0.7253(11) H1'D H 0.6324 0.3781 0.7899 C1' C 0.8179(17) 0.3588(5) 0.7524(19) H1'A H 0.7773 0.3303 0.7231 H1'B H 0.8973 0.3597 0.8661 H1'C H 0.8700 0.3678 0.6858 C2' C 0.5496(16) 0.3871(3) 0.5513(14) H2'A H 0.5899 0.4016 0.4821 H2'B H 0.4508 0.4017 0.5423 H3D H 0.4491 0.3397 0.3836 H3E H 0.6088 0.3256 0.5301 H12C H 0.8372 0.4297 0.8695 H12D H 0.7686 0.4412 0.6908 #END