# generated using pymatgen data_CuH44C12N8(ClO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59528100 _cell_length_b 9.61966215 _cell_length_c 9.67636391 _cell_angle_alpha 105.45886559 _cell_angle_beta 119.72384512 _cell_angle_gamma 86.94287387 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH44C12N8(ClO5)2 _chemical_formula_sum 'Cu1 H44 C12 N8 Cl2 O10' _cell_volume 744.25959430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0 H H1 1 0.96573400 0.38172400 0.24577500 1.0 H H2 1 0.03426600 0.61827600 0.75422500 1.0 H H3 1 0.13738300 0.29884100 0.08807600 1.0 H H4 1 0.86261700 0.70115900 0.91192400 1.0 H H5 1 0.68233600 0.62325600 0.25796800 1.0 H H6 1 0.31766400 0.37674400 0.74203200 1.0 H H7 1 0.80354600 0.68902800 0.31252600 1.0 H H8 1 0.19645400 0.31097200 0.68747400 1.0 H H9 1 0.76965500 0.31368600 0.05666500 1.0 H H10 1 0.23034500 0.68631400 0.94333500 1.0 H H11 1 0.80658000 0.36490500 0.89755400 1.0 H H12 1 0.19342000 0.63509500 0.10244600 1.0 H H13 1 0.32105800 0.20299900 0.40954800 1.0 H H14 1 0.67894200 0.79700100 0.59045200 1.0 H H15 1 0.22522300 0.09159100 0.49990800 1.0 H H16 1 0.77477700 0.90840900 0.50009200 1.0 H H17 1 0.36696600 0.16933400 0.09491200 1.0 H H18 1 0.63303400 0.83066600 0.90508800 1.0 H H19 1 0.32802100 0.05240700 0.98653300 1.0 H H20 1 0.67197900 0.94759300 0.01346700 1.0 H H21 1 0.49476300 0.34219600 0.89445400 1.0 H H22 1 0.50523700 0.65780400 0.10554600 1.0 H H23 1 0.54770400 0.50296400 0.82886600 1.0 H H24 1 0.45229600 0.49703600 0.17113400 1.0 H H25 1 0.62782500 0.35041700 0.41381800 1.0 H H26 1 0.37217500 0.64958300 0.58618200 1.0 H H27 1 0.62395000 0.50805500 0.55607400 1.0 H H28 1 0.37605000 0.49194500 0.44392600 1.0 H H29 1 0.98683700 0.14123500 0.36282300 1.0 H H30 1 0.01316300 0.85876500 0.63717700 1.0 H H31 1 0.83658600 0.13905500 0.30383100 1.0 H H32 1 0.16341400 0.86094500 0.69616900 1.0 H H33 1 0.70110100 0.13286900 0.78622700 1.0 H H34 1 0.29889900 0.86713100 0.21377300 1.0 H H35 1 0.90914000 0.13655500 0.63939100 1.0 H H36 1 0.09086000 0.86344500 0.36060900 1.0 H H37 1 0.82430400 0.50745500 0.63460300 1.0 H H38 1 0.17569600 0.49254500 0.36539700 1.0 H H39 1 0.97934900 0.35045100 0.55239900 1.0 H H40 1 0.02065100 0.64954900 0.44760100 1.0 H H41 1 0.50082700 0.13135800 0.70419800 1.0 H H42 1 0.49917300 0.86864200 0.29580200 1.0 H H43 1 0.56053700 0.13658700 0.49836400 1.0 H H44 1 0.43946300 0.86341300 0.50163600 1.0 C C45 1 0.57432200 0.38419500 0.79052500 1.0 C C46 1 0.42567800 0.61580500 0.20947500 1.0 C C47 1 0.65055300 0.38905600 0.51506500 1.0 C C48 1 0.34944700 0.61094400 0.48493500 1.0 C C49 1 0.85836100 0.17816700 0.40539300 1.0 C C50 1 0.14163900 0.82183300 0.59460700 1.0 C C51 1 0.78092500 0.17399300 0.68114800 1.0 C C52 1 0.21907500 0.82600700 0.31885200 1.0 C C53 1 0.85154400 0.38875100 0.59388100 1.0 C C54 1 0.14845600 0.61124900 0.40611900 1.0 C C55 1 0.58134600 0.17369000 0.60089500 1.0 C C56 1 0.41865400 0.82631000 0.39910500 1.0 N N57 1 0.74604500 0.33412400 0.73665000 1.0 N N58 1 0.25395500 0.66587600 0.26335000 1.0 N N59 1 0.54089000 0.33378700 0.65617400 1.0 N N60 1 0.45911000 0.66621300 0.34382600 1.0 N N61 1 0.82432600 0.33841100 0.45489600 1.0 N N62 1 0.17567400 0.66158900 0.54510400 1.0 N N63 1 0.75320400 0.11839100 0.54355500 1.0 N N64 1 0.24679600 0.88160900 0.45644500 1.0 Cl Cl65 1 0.54887100 0.19198100 0.17840000 1.0 Cl Cl66 1 0.45112900 0.80801900 0.82160000 1.0 O O67 1 0.05407000 0.38806100 0.13626500 1.0 O O68 1 0.94593000 0.61193900 0.86373500 1.0 O O69 1 0.79954700 0.61375400 0.22607900 1.0 O O70 1 0.20045300 0.38624600 0.77392100 1.0 O O71 1 0.85077400 0.35184900 0.96919800 1.0 O O72 1 0.14922600 0.64815100 0.03080200 1.0 O O73 1 0.22050400 0.19726600 0.51061000 1.0 O O74 1 0.77949600 0.80273400 0.48939000 1.0 O O75 1 0.29341800 0.15483700 0.05125400 1.0 O O76 1 0.70658200 0.84516300 0.94874600 1.0