####################################################################### # # 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_3999_a.res in C2/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 _space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.8815(1) _cell_length_b 29.6660(3) _cell_length_c 25.1474(3) _cell_angle_alpha 90 _cell_angle_beta 97.058(1) _cell_angle_gamma 90 _cell_volume 8056.33 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z FE1 Fe 0.511817 0.641466 0.696729 CL1 Cl 0.5 0.703475 0.75 P1 P 0.535677 0.669475 0.613826 N1 N 0.335608 0.631362 0.677454 N2 N 0.513496 0.581335 0.682932 N3 N 0.688641 0.630373 0.711282 C1 C 0.302104 0.590171 0.662656 C2 C 0.405804 0.558938 0.666482 C3 C 0.40554 0.514023 0.652552 H3 H 0.329668 0.49925 0.640656 C4 C 0.516817 0.490284 0.655942 C5 C 0.625046 0.513274 0.674547 H5 H 0.701646 0.497527 0.678582 C6 C 0.623316 0.558283 0.687192 C7 C 0.724759 0.588798 0.702593 C8 C 0.782491 0.665479 0.725352 H8A H 0.742364 0.695388 0.720403 H8B H 0.845768 0.663511 0.700324 C9 C 0.153175 0.662097 0.717403 H9A H 0.089142 0.685905 0.711793 H9B H 0.110607 0.632604 0.712865 C10 C 0.240134 0.666781 0.674523 H10A H 0.190717 0.66575 0.638759 H10B H 0.281254 0.696574 0.678366 C11 C 0.174477 0.574753 0.640753 H11A H 0.135594 0.559797 0.669159 H11B H 0.179993 0.553554 0.611253 H11C H 0.124521 0.600841 0.627549 C12 C 0.52221 0.44227 0.632595 C12* C 0.516987 0.440018 0.643222 C13 C 0.446553 0.413477 0.667606 H13A H 0.36597 0.42774 0.669493 H13B H 0.491314 0.410983 0.703758 H13C H 0.434118 0.383342 0.651898 C13* C 0.389698 0.417458 0.641298 H13D H 0.398248 0.384938 0.635965 H13E H 0.333519 0.430104 0.611588 H13F H 0.355993 0.422917 0.675111 C14 C 0.65514 0.42302 0.635809 H14A H 0.689711 0.419655 0.673459 H14B H 0.707077 0.443672 0.61789 H14C H 0.652787 0.393547 0.618112 C14* C 0.611945 0.413243 0.68127 H14D H 0.593659 0.380963 0.677657 H14E H 0.607171 0.422677 0.718307 H14F H 0.695438 0.419047 0.672062 C15 C 0.471114 0.442843 0.572595 H15A H 0.515046 0.465736 0.554111 H15B H 0.382525 0.449978 0.568644 H15C H 0.483312 0.41318 0.556912 C15* C 0.553639 0.438041 0.586201 H15D H 0.518869 0.410779 0.568184 H15E H 0.644091 0.4374 0.587953 H15F H 0.521342 0.464683 0.566085 C16 C 0.856134 0.572496 0.703491 H16A H 0.912388 0.598414 0.705919 H16B H 0.864104 0.555649 0.670569 H16C H 0.877362 0.552823 0.734569 C17 C 0.661024 0.637001 0.586011 C17* C 0.669518 0.645427 0.587041 C18* C 0.664741 0.604979 0.558962 H18* H 0.588515 0.589234 0.551654 C19* C 0.771493 0.58757 0.541576 H19* H 0.768228 0.559926 0.522385 C20* C 0.883024 0.610609 0.552268 H20* H 0.955984 0.59871 0.540385 C21* C 0.887803 0.651056 0.580347 H21* H 0.964029 0.666802 0.587655 C22* C 0.781051 0.668466 0.597734 H22* H 0.784317 0.69611 0.616924 C18 C 0.652938 0.589242 0.577866 H18 H 0.579046 0.573431 0.582441 C19 C 0.75502 0.566485 0.563168 H19 H 0.747942 0.535269 0.554926 C20 C 0.866577 0.587959 0.560194 H20 H 0.935215 0.571347 0.550641 C21 C 0.878307 0.631817 0.570654 H21 H 0.955642 0.646161 0.568612 C22 C 0.779561 0.656953 0.584488 H22 H 0.791186 0.687967 0.593082 C23 C 0.573614 0.728184 0.600358 C24 C 0.596473 0.740802 0.548685 H24 H 0.590254 0.718957 0.520861 C25 C 0.627556 0.784167 0.538033 H25 H 0.643018 0.792166 0.502883 C26 C 0.63661 0.815965 0.577085 H26 H 0.660118 0.845831 0.569176 C27 C 0.611787 0.805297 0.628724 H27 H 0.615186 0.827795 0.655749 C28 C 0.581679 0.760566 0.639827 H28 H 0.566673 0.752531 0.675026 C29 C 0.397692 0.660935 0.564711 C30 C 0.316426 0.697728 0.554328 H30 H 0.33861 0.726477 0.569151 C31 C 0.204577 0.692056 0.522634 H31 H 0.1494 0.716839 0.5164 C32 C 0.172467 0.65107 0.500121 H32 H 0.097082 0.647589 0.47708 C33 C 0.250741 0.614974 0.511282 H33 H 0.228672 0.586355 0.496056 C34 C 0.361531 0.619859 0.544506 H34 H 0.412578 0.594279 0.553216 N1 N 0.664392 0.631362 0.822546 N2 N 0.486504 0.581335 0.817068 N3 N 0.311359 0.630373 0.788718 C1 C 0.697896 0.590171 0.837344 C2 C 0.594196 0.558938 0.833518 C3 C 0.59446 0.514023 0.847448 H3 H 0.670332 0.49925 0.859344 C4 C 0.483183 0.490284 0.844058 C5 C 0.374954 0.513274 0.825453 H5 H 0.298354 0.497527 0.821418 C6 C 0.376684 0.558283 0.812808 C7 C 0.275241 0.588798 0.797407 C8 C 0.217509 0.665479 0.774648 H8A H 0.257636 0.695388 0.779597 H8B H 0.154232 0.663511 0.799676 C9 C 0.846825 0.662097 0.782597 H9A H 0.910858 0.685905 0.788207 H9B H 0.889393 0.632604 0.787135 C10 C 0.759866 0.666781 0.825477 H10A H 0.809283 0.66575 0.861241 H10B H 0.718746 0.696574 0.821634 C11 C 0.825523 0.574753 0.859247 H11A H 0.864406 0.559797 0.830841 H11B H 0.820007 0.553554 0.888747 H11C H 0.875479 0.600841 0.872451 C12 C 0.47779 0.44227 0.867405 C12* C 0.483013 0.440018 0.856778 C13 C 0.553447 0.413477 0.832394 H13A H 0.63403 0.42774 0.830507 H13B H 0.508686 0.410983 0.796242 H13C H 0.565882 0.383342 0.848102 C13* C 0.610302 0.417458 0.858702 H13D H 0.601752 0.384938 0.864035 H13E H 0.666481 0.430104 0.888412 H13F H 0.644007 0.422917 0.824889 C14 C 0.34486 0.42302 0.864191 H14A H 0.310289 0.419655 0.826541 H14B H 0.292923 0.443672 0.88211 H14C H 0.347213 0.393547 0.881888 C14* C 0.388055 0.413243 0.81873 H14D H 0.406341 0.380963 0.822343 H14E H 0.392829 0.422677 0.781693 H14F H 0.304562 0.419047 0.827938 C15 C 0.528886 0.442843 0.927405 H15A H 0.484954 0.465736 0.945889 H15B H 0.617475 0.449978 0.931356 H15C H 0.516688 0.41318 0.943088 C15* C 0.446361 0.438041 0.913799 H15D H 0.481131 0.410779 0.931816 H15E H 0.355909 0.4374 0.912047 H15F H 0.478658 0.464683 0.933915 C16 C 0.143866 0.572496 0.796509 H16A H 0.087612 0.598414 0.794081 H16B H 0.135896 0.555649 0.829431 H16C H 0.122638 0.552823 0.765431 FE1 Fe 0.488183 0.641466 0.803271 P1 P 0.464323 0.669475 0.886174 C17 C 0.338976 0.637001 0.913989 C17* C 0.330482 0.645427 0.912959 C18* C 0.335259 0.604979 0.941038 H18* H 0.411485 0.589234 0.948346 C19* C 0.228507 0.58757 0.958424 H19* H 0.231772 0.559926 0.977615 C20* C 0.116976 0.610609 0.947732 H20* H 0.044016 0.59871 0.959615 C21* C 0.112197 0.651056 0.919653 H21* H 0.035971 0.666802 0.912345 C22* C 0.218949 0.668466 0.902266 H22* H 0.215683 0.69611 0.883076 C18 C 0.347062 0.589242 0.922134 H18 H 0.420954 0.573431 0.917559 C19 C 0.24498 0.566485 0.936832 H19 H 0.252058 0.535269 0.945074 C20 C 0.133423 0.587959 0.939806 H20 H 0.064785 0.571347 0.949359 C21 C 0.121693 0.631817 0.929346 H21 H 0.044358 0.646161 0.931388 C22 C 0.220439 0.656953 0.915512 H22 H 0.208814 0.687967 0.906918 C23 C 0.426386 0.728184 0.899642 C24 C 0.403527 0.740802 0.951315 H24 H 0.409746 0.718957 0.979139 C25 C 0.372444 0.784167 0.961967 H25 H 0.356982 0.792166 0.997117 C26 C 0.36339 0.815965 0.922915 H26 H 0.339882 0.845831 0.930824 C27 C 0.388213 0.805297 0.871276 H27 H 0.384814 0.827795 0.844251 C28 C 0.418321 0.760566 0.860173 H28 H 0.433327 0.752531 0.824974 C29 C 0.602308 0.660935 0.935289 C30 C 0.683574 0.697728 0.945672 H30 H 0.66139 0.726477 0.930849 C31 C 0.795423 0.692056 0.977366 H31 H 0.8506 0.716839 0.9836 C32 C 0.827533 0.65107 0.999879 H32 H 0.902918 0.647589 1.02292 C33 C 0.749259 0.614974 0.988718 H33 H 0.771328 0.586355 1.00394 C34 C 0.638469 0.619859 0.955494 H34 H 0.587422 0.594279 0.946784 C42 C 1.03957 0.444158 0.675451 S1 S 1.02069 0.452339 0.603031 F1 F 0.93163 0.436668 0.69318 F2 F 1.0913 0.480038 0.700701 F3 F 1.11239 0.409008 0.68922 O1 O 0.937562 0.490089 0.594681 O2 O 0.969481 0.409939 0.58281 O3 O 1.14508 0.460939 0.591971 C42* C 0.972691 0.504068 0.483217 S1* S 1.0286 0.480438 0.548687 F1* F 1.0288 0.485267 0.444908 F2* F 0.991843 0.548258 0.482287 F3* F 0.851691 0.497258 0.471406 O1* O 1.15963 0.489157 0.554648 O2* O 0.995226 0.433468 0.542808 O3* O 0.960327 0.505418 0.584316 C42 C 0.96043 0.555842 0.324549 S1 S 0.979309 0.547661 0.396969 F1 F 1.06837 0.563332 0.30682 F2 F 0.9087 0.519962 0.299299 F3 F 0.88761 0.590992 0.31078 O1 O 1.06244 0.509911 0.405319 O2 O 1.03052 0.590061 0.41719 O3 O 0.854918 0.539061 0.408029 C42* C 1.02731 0.495932 0.516783 S1* S 0.971402 0.519562 0.451313 F1* F 0.971198 0.514733 0.555092 F2* F 1.00816 0.451742 0.517713 F3* F 1.14831 0.502742 0.528594 O1* O 0.840372 0.510843 0.445352 O2* O 1.00477 0.566532 0.457192 O3* O 1.03967 0.494582 0.415684 C35 C 0.312489 0.81202 0.710926 H35A H 0.379186 0.791091 0.705051 H35B H 0.296077 0.810094 0.748314 H35C H 0.33734 0.84284 0.703142 C36 C 0.201286 0.800233 0.675808 C37 C 0.102077 0.785544 0.694769 H37 H 0.103914 0.780659 0.732194 C38 C -0.01007 0.776677 0.659528 H38 H -0.083065 0.76914 0.674765 C39 C -0.015052 0.778636 0.607087 H39 H -0.087453 0.771251 0.583627 C40 C 0.100514 0.793177 0.587806 H40 H 0.103065 0.795541 0.550284 C41 C 0.201826 0.803175 0.620837 H41 H 0.274886 0.812373 0.606692 #END