# generated using pymatgen data_CuH36C8(N5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.48157102 _cell_length_b 12.48157102 _cell_length_c 13.45240854 _cell_angle_alpha 74.93898065 _cell_angle_beta 74.93898065 _cell_angle_gamma 32.76803724 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH36C8(N5O4)2 _chemical_formula_sum 'Cu2 H72 C16 N20 O16' _cell_volume 1091.90262406 _cell_formula_units_Z 2 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 0.30203300 0.69796700 0.25000000 1.0 Cu Cu1 1 0.69796700 0.30203300 0.75000000 1.0 H H2 1 0.23405800 0.61485400 0.84851400 1.0 H H3 1 0.38514600 0.76594200 0.65148600 1.0 H H4 1 0.76594200 0.38514600 0.15148600 1.0 H H5 1 0.61485400 0.23405800 0.34851400 1.0 H H6 1 0.97961900 0.85898000 0.87638000 1.0 H H7 1 0.14102000 0.02038100 0.62362000 1.0 H H8 1 0.02038100 0.14102000 0.12362000 1.0 H H9 1 0.85898000 0.97961900 0.37638000 1.0 H H10 1 0.17740300 0.92377800 0.93333800 1.0 H H11 1 0.07622200 0.82259700 0.56666200 1.0 H H12 1 0.82259700 0.07622200 0.06666200 1.0 H H13 1 0.92377800 0.17740300 0.43333800 1.0 H H14 1 0.15019200 0.89245200 0.82679000 1.0 H H15 1 0.10754800 0.84980800 0.67321000 1.0 H H16 1 0.84980800 0.10754800 0.17321000 1.0 H H17 1 0.89245200 0.15019200 0.32679000 1.0 H H18 1 0.38944600 0.69315400 0.87314200 1.0 H H19 1 0.30684600 0.61055400 0.62685800 1.0 H H20 1 0.61055400 0.30684600 0.12685800 1.0 H H21 1 0.69315400 0.38944600 0.37314200 1.0 H H22 1 0.55941100 0.13957800 0.05144300 1.0 H H23 1 0.86042200 0.44058900 0.44855700 1.0 H H24 1 0.44058900 0.86042200 0.94855700 1.0 H H25 1 0.13957800 0.55941100 0.55144300 1.0 H H26 1 0.35271900 0.37600500 0.05303200 1.0 H H27 1 0.62399500 0.64728100 0.44696800 1.0 H H28 1 0.64728100 0.62399500 0.94696800 1.0 H H29 1 0.37600500 0.35271900 0.55303200 1.0 H H30 1 0.90190800 0.80279000 0.11151700 1.0 H H31 1 0.19721000 0.09809200 0.38848300 1.0 H H32 1 0.09809200 0.19721000 0.88848300 1.0 H H33 1 0.80279000 0.90190800 0.61151700 1.0 H H34 1 0.76265900 0.84303300 0.06604700 1.0 H H35 1 0.15696700 0.23734100 0.43395300 1.0 H H36 1 0.23734100 0.15696700 0.93395300 1.0 H H37 1 0.84303300 0.76265900 0.56604700 1.0 H H38 1 0.63585600 0.97554800 0.23997500 1.0 H H39 1 0.02445200 0.36414400 0.26002500 1.0 H H40 1 0.36414400 0.02445200 0.76002500 1.0 H H41 1 0.97554800 0.63585600 0.73997500 1.0 H H42 1 0.43117000 0.17098100 0.29614000 1.0 H H43 1 0.82901900 0.56883000 0.20386000 1.0 H H44 1 0.56883000 0.82901900 0.70386000 1.0 H H45 1 0.17098100 0.43117000 0.79614000 1.0 H H46 1 0.77607500 0.67868800 0.47822500 1.0 H H47 1 0.32131200 0.22392500 0.02177500 1.0 H H48 1 0.22392500 0.32131200 0.52177500 1.0 H H49 1 0.67868800 0.77607500 0.97822500 1.0 H H50 1 0.70976200 0.85185900 0.41526100 1.0 H H51 1 0.14814100 0.29023800 0.08473900 1.0 H H52 1 0.29023800 0.14814100 0.58473900 1.0 H H53 1 0.85185900 0.70976200 0.91526100 1.0 H H54 1 0.33254000 0.74136900 0.05193500 1.0 H H55 1 0.25863100 0.66746000 0.44806500 1.0 H H56 1 0.66746000 0.25863100 0.94806500 1.0 H H57 1 0.74136900 0.33254000 0.55193500 1.0 H H58 1 0.23667300 0.55164400 0.36057600 1.0 H H59 1 0.44835600 0.76332700 0.13942400 1.0 H H60 1 0.76332700 0.44835600 0.63942400 1.0 H H61 1 0.55164400 0.23667300 0.86057600 1.0 H H62 1 0.09644000 0.49606300 0.22187100 1.0 H H63 1 0.50393700 0.90356000 0.27812900 1.0 H H64 1 0.90356000 0.50393700 0.77812900 1.0 H H65 1 0.49606300 0.09644000 0.72187100 1.0 H H66 1 0.08969400 0.52394900 0.34061700 1.0 H H67 1 0.47605100 0.91030600 0.15938300 1.0 H H68 1 0.91030600 0.47605100 0.65938300 1.0 H H69 1 0.52394900 0.08969400 0.84061700 1.0 H H70 1 0.10161100 0.64972500 0.96425700 1.0 H H71 1 0.35027500 0.89838900 0.53574300 1.0 H H72 1 0.89838900 0.35027500 0.03574300 1.0 H H73 1 0.64972500 0.10161100 0.46425700 1.0 C C74 1 0.21963400 0.68720200 0.06547100 1.0 C C75 1 0.31279800 0.78036600 0.43452900 1.0 C C76 1 0.78036600 0.31279800 0.93452900 1.0 C C77 1 0.68720200 0.21963400 0.56547100 1.0 C C78 1 0.18862300 0.57379500 0.22427200 1.0 C C79 1 0.42620500 0.81137700 0.27572800 1.0 C C80 1 0.81137700 0.42620500 0.77572800 1.0 C C81 1 0.57379500 0.18862300 0.72427200 1.0 C C82 1 0.12110400 0.71513600 0.91032300 1.0 C C83 1 0.28486400 0.87889600 0.58967700 1.0 C C84 1 0.87889600 0.28486400 0.08967700 1.0 C C85 1 0.71513600 0.12110400 0.41032300 1.0 C C86 1 0.22948700 0.81516800 0.89657700 1.0 C C87 1 0.18483200 0.77051300 0.60342300 1.0 C C88 1 0.77051300 0.18483200 0.10342300 1.0 C C89 1 0.81516800 0.22948700 0.39657700 1.0 N N90 1 0.29519600 0.70029800 0.10525700 1.0 N N91 1 0.29970200 0.70480400 0.39474300 1.0 N N92 1 0.70480400 0.29970200 0.89474300 1.0 N N93 1 0.70029800 0.29519600 0.60525700 1.0 N N94 1 0.22758300 0.60429200 0.28574700 1.0 N N95 1 0.39570800 0.77241700 0.21425300 1.0 N N96 1 0.77241700 0.39570800 0.71425300 1.0 N N97 1 0.60429200 0.22758300 0.78574700 1.0 N N98 1 0.16123500 0.48272300 0.26807300 1.0 N N99 1 0.51727700 0.83876500 0.23192700 1.0 N N100 1 0.83876500 0.51727700 0.73192700 1.0 N N101 1 0.48272300 0.16123500 0.76807300 1.0 N N102 1 0.17276000 0.61963500 0.12079100 1.0 N N103 1 0.38036500 0.82724000 0.37920900 1.0 N N104 1 0.82724000 0.38036500 0.87920900 1.0 N N105 1 0.61963500 0.17276000 0.62079100 1.0 N N106 1 0.18334300 0.74366300 0.96302900 1.0 N N107 1 0.25633700 0.81665700 0.53697100 1.0 N N108 1 0.81665700 0.25633700 0.03697100 1.0 N N109 1 0.74366300 0.18334300 0.46302900 1.0 O O110 1 0.44152500 0.26271200 0.01210200 1.0 O O111 1 0.73728800 0.55847500 0.48789800 1.0 O O112 1 0.55847500 0.73728800 0.98789800 1.0 O O113 1 0.26271200 0.44152500 0.51210200 1.0 O O114 1 0.76227000 0.89412100 0.11287000 1.0 O O115 1 0.10587900 0.23773000 0.38713000 1.0 O O116 1 0.23773000 0.10587900 0.88713000 1.0 O O117 1 0.89412100 0.76227000 0.61287000 1.0 O O118 1 0.55541000 0.02524500 0.30734800 1.0 O O119 1 0.97475500 0.44459000 0.19265200 1.0 O O120 1 0.44459000 0.97475500 0.69265200 1.0 O O121 1 0.02524500 0.55541000 0.80734800 1.0 O O122 1 0.80724500 0.73305900 0.46380200 1.0 O O123 1 0.26694100 0.19275500 0.03619800 1.0 O O124 1 0.19275500 0.26694100 0.53619800 1.0 O O125 1 0.73305900 0.80724500 0.96380200 1.0