# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'HEC' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe0 Fe 15.52200 27.93500 77.12600 1.000 C1 C 15.60700 30.47000 74.81100 1.000 C2 C 18.89000 27.53400 76.79200 1.000 C3 C 15.47400 25.54900 79.61000 1.000 C4 C 12.13700 28.06100 77.18100 1.000 N5 N 16.95100 28.82400 76.03300 1.000 C6 C 16.80700 29.87700 75.15000 1.000 C7 C 18.10500 30.25300 74.63000 1.000 C8 C 19.01000 29.43500 75.17700 1.000 C9 C 18.30300 28.52200 76.04100 1.000 C10 C 20.54100 29.39700 74.95900 1.000 C11 C 18.31400 31.39400 73.61300 1.000 C12 C 18.11800 30.94400 72.15000 1.000 C13 C 17.93600 32.09300 71.18400 1.000 O14 O 17.98400 31.79600 69.96000 1.000 O15 O 17.74600 33.21900 71.71300 1.000 N16 N 16.89300 26.77100 78.00500 1.000 C17 C 18.24700 26.74300 77.71400 1.000 C18 C 18.88700 25.77800 78.56000 1.000 C19 C 17.93600 25.25400 79.34500 1.000 C20 C 16.68200 25.86400 79.01600 1.000 C21 C 20.40200 25.47000 78.51800 1.000 C22 C 18.17600 24.15000 80.43000 1.000 C23 C 18.91800 24.68300 81.49900 1.000 N24 N 14.09400 27.01100 78.18400 1.000 C25 C 14.27100 26.06300 79.17600 1.000 C26 C 12.97500 25.60200 79.66000 1.000 C27 C 12.06100 26.31100 78.98900 1.000 C28 C 12.71800 27.17300 78.05600 1.000 C29 C 12.77900 24.52800 80.74700 1.000 C30 C 10.49400 26.15600 79.12400 1.000 C31 C 9.97000 26.77300 80.22300 1.000 N32 N 14.14700 29.04800 76.17200 1.000 C33 C 12.77600 28.93500 76.32600 1.000 C34 C 12.14100 29.89600 75.45400 1.000 C35 C 13.08900 30.56500 74.80400 1.000 C36 C 14.37500 30.05300 75.26400 1.000 C37 C 10.60000 30.04200 75.37400 1.000 C38 C 12.95600 31.68500 73.75500 1.000 C39 C 13.63000 33.02600 74.02000 1.000 C40 C 12.81200 33.98800 74.83400 1.000 O41 O 12.17900 33.45300 75.78900 1.000 O42 O 12.82600 35.20800 74.51800 1.000 H43 H 15.63400 31.33700 74.13000 1.000 H44 H 19.96900 27.36100 76.64200 1.000 H45 H 15.46900 24.85600 80.46800 1.000 H46 H 11.03400 28.07300 77.16200 1.000 H47 H 21.29500 28.71400 75.41500 1.000 H48 H 20.68100 29.30100 73.85700 1.000 H49 H 20.89800 30.42800 75.18400 1.000 H50 H 17.65900 32.26400 73.85200 1.000 H51 H 19.31100 31.87200 73.75100 1.000 H52 H 18.95500 30.28400 71.82400 1.000 H53 H 17.27100 30.22200 72.06900 1.000 H54 H 17.63100 33.94000 71.10600 1.000 H55 H 20.89900 24.71900 79.17500 1.000 H56 H 20.65400 25.20300 77.46500 1.000 H57 H 20.93800 26.43700 78.65800 1.000 H58 H 17.85200 23.09500 80.44000 1.000 H59 H 19.08800 23.89700 82.27100 1.000 H60 H 19.87200 25.14700 81.15600 1.000 H61 H 18.43900 25.59400 81.92700 1.000 H62 H 11.78800 24.17500 81.11700 1.000 H63 H 13.34000 23.62400 80.41300 1.000 H64 H 13.35700 24.86100 81.63900 1.000 H65 H 9.78200 25.62900 78.46600 1.000 H66 H 8.86400 26.66300 80.31800 1.000 H67 H 10.48000 26.42200 81.15000 1.000 H68 H 10.26000 27.84900 80.24400 1.000 H69 H 10.10900 30.78300 74.70100 1.000 H70 H 10.17500 29.03800 75.13900 1.000 H71 H 10.22100 30.21900 76.40700 1.000 H72 H 13.30200 31.29700 72.76800 1.000 H73 H 11.87300 31.86000 73.55100 1.000 H74 H 14.62800 32.87100 74.49100 1.000 H75 H 13.94200 33.49900 73.05900 1.000 H76 H 12.30800 35.81600 75.03200 1.000