From 811c7ab23e4d6a4d521b4856de98ab60d8776870 Mon Sep 17 00:00:00 2001 From: Adrian Henle Date: Mon, 9 Aug 2021 15:07:10 -0700 Subject: [PATCH] v0.3.4 (#96) * angle calculation tweaks * bond angle calc * primitive temp file * symmetry rule bug fix * symmetry rule bug fix --- Project.toml | 2 +- docs/src/bonds.md | 2 +- docs/src/crystal.md | 15 +- src/bonds.jl | 25 +- src/crystal.jl | 5 +- test/bonds.jl | 2 +- test/crystal.jl | 4 +- .../crystals/str_m1_o3_o20_pcu_sym.22.cif | 2075 +++++++++++++++++ 8 files changed, 2111 insertions(+), 19 deletions(-) create mode 100755 test/data/crystals/str_m1_o3_o20_pcu_sym.22.cif diff --git a/Project.toml b/Project.toml index 75e0a46..304e3c1 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "Xtals" uuid = "ede5f01d-793e-4c47-9885-c447d1f18d6d" authors = ["SimonEnsemble "] -version = "0.3.3" +version = "0.3.4" [deps] Bio3DView = "99c8bb3a-9d13-5280-9740-b4880ed9c598" diff --git a/docs/src/bonds.md b/docs/src/bonds.md index 490d6bc..ff586e9 100644 --- a/docs/src/bonds.md +++ b/docs/src/bonds.md @@ -96,7 +96,7 @@ To get the angle (in radians) between two bonds, use `bond_angle`: ```jldoctest bonds bond_angle(xtal, 1, 5, 9) # output -2.089762039489443 +2.089762039489374 ``` ## Detailed Docs diff --git a/docs/src/crystal.md b/docs/src/crystal.md index d9f4d51..5105d9f 100644 --- a/docs/src/crystal.md +++ b/docs/src/crystal.md @@ -24,7 +24,7 @@ xtal.bonds # Bonding information in the structure. By d xtal.symmetry # Symmetry information of the crystal. By default converts the symmetry to P1 symmetry. # Use `convert_to_p1=false` argument in `Crystal` to keep original symmetry # output - +Xtals.SymmetryInfo(["x"; "y"; "z"], "P1", true) ``` ## Fixing atom species labels @@ -98,7 +98,18 @@ other_charged_xtal = Crystal(xtal.name, xtal.box, xtal.atoms, # He new_charges, xtal.bonds, xtal.symmetry) # The number of charges in the array has to be equal to the number of atoms # and finally a new `Crystal` object is manually created # output - +Name: IRMOF-1.cif +Bravais unit cell of a crystal. + Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 90.000000 deg. + Unit cell dimensions a = 25.832000 Å. b = 25.832000 Å, c = 25.832000 Å + Volume of unit cell: 17237.492730 ų + + # atoms = 424 + # charges = 424 + chemical formula: Dict(:Zn => 4, :H => 12, :O => 13, :C => 24) + space Group: P1 + symmetry Operations: + 'x, y, z' ``` ## Writing crystal files diff --git a/src/bonds.jl b/src/bonds.jl index 5808305..9d951c9 100644 --- a/src/bonds.jl +++ b/src/bonds.jl @@ -584,18 +584,21 @@ Otherwise, returns `NaN` """ function bond_angle(bonds::MetaGraph, i::Int, j::Int, k::Int)::Float64 # θ = arccos(u⃗•v⃗ / (‖u⃗‖*‖v⃗‖)) - @assert has_prop(bonds, :has_vectors) - if has_edge(bonds, i, j) && has_edge(bonds, j, k) - # get vectors in correct orientation - u⃗ = get_bond_vector(bonds, j, i) - v⃗ = get_bond_vector(bonds, j, k) - norm_u⃗ = get_prop(bonds, i, j, :distance) - norm_v⃗ = get_prop(bonds, j, k, :distance) - # rounding to 12 digits avoids the case of arccos(ϕ) : ϕ > 1 - return acos(round(dot(u⃗, v⃗) / (norm_u⃗ * norm_v⃗), digits=12)) - else - return NaN + @assert has_prop(bonds, :has_vectors) "Vectors have not been calculated. Do so with `calculate_bond_vectors!`" + @assert has_edge(bonds, i, j) && has_edge(bonds, j, k) "Invalid vertex selection. Cannot calculate ∠($i,$j,$k)" + # get vectors in correct orientation + u⃗ = get_bond_vector(bonds, j, i) + v⃗ = get_bond_vector(bonds, j, k) + norm_u⃗ = get_prop(bonds, i, j, :distance) + norm_v⃗ = get_prop(bonds, j, k, :distance) + ϕ = dot(u⃗, v⃗) / (norm_u⃗ * norm_v⃗) + # correct for numerical precision domain error |ϕ| > 1 + if isapprox(ϕ, 1) + ϕ = 1.0 + elseif isapprox(ϕ, -1) + ϕ = -1.0 end + return acos(ϕ) end bond_angle(xtal::Crystal, i::Int, j::Int, k::Int) = bond_angle(xtal.bonds, i, j, k) diff --git a/src/crystal.jl b/src/crystal.jl index f53efd3..cf0bd91 100644 --- a/src/crystal.jl +++ b/src/crystal.jl @@ -809,6 +809,9 @@ function write_cif(crystal::Crystal, filename::String; fractional_coords::Bool=t @printf(cif_file, "_symmetry_Int_Tables_number 1\n\n") @printf(cif_file, "loop_\n_symmetry_equiv_pos_as_xyz\n") + if size(crystal.symmetry.operations, 2) == 0 + @printf(cif_file, "'x,y,z'\n") + end for i in 1:size(crystal.symmetry.operations, 2) @printf(cif_file, "'%s,%s,%s'\n", crystal.symmetry.operations[:, i]...) end @@ -1106,7 +1109,7 @@ function primitive_cell(xtal::Crystal) else pymatgen = rc[:pymatgen] end - tempfile = rc[:paths][:crystals] * "/temp_$(uuid1()).cif" + tempfile = joinpath(pwd(), ".temp_$(uuid1()).cif") # copy out xtal and convert it to primitive cell write_cif(xtal, tempfile) pymatgen.CifParser(tempfile).get_structures()[1].get_primitive_structure().to(filename=tempfile) diff --git a/test/bonds.jl b/test/bonds.jl index 4b20b22..8e9b50f 100644 --- a/test/bonds.jl +++ b/test/bonds.jl @@ -52,7 +52,7 @@ end # check bond angle @test isapprox(bond_angle(xtal, 1, 2, 3), deg2rad(90)) # check invalid bond angle - @test isnan(bond_angle(xtal, 2, 3, 1)) + @test_throws AssertionError bond_angle(xtal, 2, 3, 1) # check bond distance calculations @test isapprox(bond_distance(xtal, 1, 2), norm(get_prop(xtal.bonds, 1, 2, :vector))) diff --git a/test/crystal.jl b/test/crystal.jl index a5aeeef..a4d58da 100644 --- a/test/crystal.jl +++ b/test/crystal.jl @@ -23,9 +23,9 @@ end @test Xtals.vtk_filename(xtal) == "ATIBOU01_clean.vtk" # primitive cells via pymatgen - xtal = Crystal("IRMOF-1.cif") + xtal = Crystal("str_m1_o3_o20_pcu_sym.22.cif") prim = primitive_cell(xtal) - @test prim.atoms.n == 106 + @test prim.atoms.n == 996 @test isnothing(assert_P1_symmetry(prim)) pymatgen = rc[:pymatgen] rc[:pymatgen] = nothing diff --git a/test/data/crystals/str_m1_o3_o20_pcu_sym.22.cif b/test/data/crystals/str_m1_o3_o20_pcu_sym.22.cif new file mode 100755 index 0000000..50bc612 --- /dev/null +++ b/test/data/crystals/str_m1_o3_o20_pcu_sym.22.cif @@ -0,0 +1,2075 @@ +data_str_m1_o3_o20_f0_pcu.sym.22 +_audit_creation_date 2012-12-10T19:27:56-0500 +_audit_creation_method fapswitch 2.2 +_symmetry_space_group_name_H-M P1 +_symmetry_Int_Tables_number 1 +_space_group_crystal_system triclinic +_cell_length_a 30.663119 +_cell_length_b 30.608977 +_cell_length_c 32.839932 +_cell_angle_alpha 90.037939 +_cell_angle_beta 89.98599 +_cell_angle_gamma 90.060459 +_cell_volume 30822.4419108 + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_type_description +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_type_partial_charge +C1 C C_R 0.117401 0.380814 0.248363 -0.236975 +C2 C C_R 0.880982 0.617581 0.749556 -0.235992 +C3 C C_R 0.381566 0.881293 0.249805 -0.247005 +C4 C C_R 0.616859 0.119968 0.748844 -0.211206 +C5 C C_R 0.881245 0.617595 0.250970 -0.228408 +C6 C C_R 0.119271 0.382679 0.749225 -0.235832 +C7 C C_R 0.618481 0.117924 0.249414 -0.228755 +C8 C C_R 0.382196 0.881149 0.749571 -0.213140 +C9 C C_R 0.118311 0.618005 0.748969 -0.238128 +C10 C C_R 0.882648 0.380686 0.249523 -0.244656 +C11 C C_R 0.382500 0.118973 0.748901 -0.237350 +C12 C C_R 0.617615 0.880933 0.251005 -0.261634 +C13 C C_R 0.881107 0.382373 0.747852 -0.229125 +C14 C C_R 0.117802 0.618620 0.249577 -0.224670 +C15 C C_R 0.617714 0.881276 0.749297 -0.235581 +C16 C C_R 0.380025 0.116684 0.248019 -0.231857 +C17 C C_R 0.177999 0.311773 0.244871 0.075516 +C18 C C_R 0.814360 0.680730 0.751872 0.129871 +C19 C C_R 0.316143 0.816639 0.249207 0.097046 +C20 C C_R 0.678418 0.188513 0.746138 0.126892 +C21 C C_R 0.814742 0.680892 0.252408 0.086697 +C22 C C_R 0.186542 0.320184 0.750346 0.128793 +C23 C C_R 0.684732 0.181550 0.247763 0.075685 +C24 C C_R 0.318366 0.814939 0.747117 0.081578 +C25 C C_R 0.182632 0.683401 0.746338 0.124645 +C26 C C_R 0.819827 0.313559 0.251638 0.122101 +C27 C C_R 0.320610 0.186992 0.746435 0.065499 +C28 C C_R 0.681160 0.814668 0.253262 0.078873 +C29 C C_R 0.814755 0.318920 0.742717 0.121445 +C30 C C_R 0.181038 0.685094 0.249559 0.145897 +C31 C C_R 0.680218 0.813832 0.747694 0.065720 +C32 C C_R 0.311420 0.178009 0.247608 0.130939 +C33 C C_R 0.275284 0.210291 0.245302 -0.201088 +C34 C C_R 0.712920 0.777785 0.746945 -0.200883 +C35 C C_R 0.215065 0.719298 0.248485 -0.210298 +C36 C C_R 0.777278 0.288209 0.739588 -0.216762 +C37 C C_R 0.714809 0.779914 0.253570 -0.190676 +C38 C C_R 0.288152 0.223270 0.745242 -0.200163 +C39 C C_R 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0.144716 0.747426 -0.221626 +C165 C C_R 0.829739 0.662052 0.288793 -0.237058 +C166 C C_R 0.142710 0.306893 0.749466 -0.212068 +C167 C C_R 0.668785 0.165700 0.285047 -0.245151 +C168 C C_R 0.306171 0.859161 0.747157 -0.259283 +C169 C C_R 0.165300 0.666326 0.710250 -0.272208 +C170 C C_R 0.864253 0.303514 0.249483 -0.267704 +C171 C C_R 0.334362 0.166433 0.710401 -0.239766 +C172 C C_R 0.693472 0.858707 0.255760 -0.234132 +C173 C C_R 0.833092 0.336630 0.707346 -0.265603 +C174 C C_R 0.146788 0.685898 0.221338 -0.291302 +C175 C C_R 0.665837 0.833247 0.711347 -0.238389 +C176 C C_R 0.302650 0.133303 0.243974 -0.264669 +C177 C C_R 0.663082 0.828811 0.784870 -0.237114 +C178 C C_R 0.354992 0.191985 0.250219 -0.212482 +C179 C C_R 0.829728 0.333434 0.780872 -0.204086 +C180 C C_R 0.183906 0.650595 0.277498 -0.174713 +C181 C C_R 0.338055 0.172847 0.783752 -0.236465 +C182 C C_R 0.636837 0.803915 0.249992 -0.228155 +C183 C C_R 0.168133 0.666928 0.783897 -0.194361 +C184 C C_R 0.806895 0.357541 0.252194 -0.194164 +C185 C C_R 0.667013 0.165434 0.211328 -0.237377 +C186 C C_R 0.362813 0.804229 0.748876 -0.254087 +C187 C C_R 0.833481 0.667824 0.215318 -0.240000 +C188 C C_R 0.196369 0.364806 0.749803 -0.266732 +C189 C C_R 0.338942 0.826680 0.213456 -0.231332 +C190 C C_R 0.633668 0.197469 0.746095 -0.268457 +C191 C C_R 0.162097 0.330683 0.208931 -0.233377 +C192 C C_R 0.804091 0.636220 0.751086 -0.274876 +H1 H H_ 0.176363 0.314460 0.310620 0.199862 +H2 H H_ 0.866619 0.727993 0.749973 0.178904 +H3 H H_ 0.309139 0.830874 0.313231 0.190258 +H4 H H_ 0.726621 0.136945 0.747002 0.195618 +H5 H H_ 0.815597 0.671407 0.317724 0.193981 +H6 H H_ 0.134677 0.272445 0.748608 0.179603 +H7 H H_ 0.681977 0.177656 0.313536 0.202979 +H8 H H_ 0.272086 0.868258 0.746432 0.201409 +H9 H H_ 0.177989 0.676584 0.681095 0.137046 +H10 H H_ 0.874605 0.269969 0.246672 0.134966 +H11 H H_ 0.322306 0.177125 0.681098 0.202472 +H12 H H_ 0.727597 0.867514 0.258106 0.186895 +H13 H H_ 0.820281 0.327949 0.677806 0.137895 +H14 H H_ 0.144851 0.711950 0.199123 0.134925 +H15 H H_ 0.677677 0.821855 0.682173 0.201473 +H16 H H_ 0.269659 0.122163 0.238993 0.137155 +H17 H H_ 0.674088 0.815111 0.813442 0.207875 +H18 H H_ 0.362366 0.226563 0.251499 0.177608 +H19 H H_ 0.815384 0.320761 0.808598 0.197039 +H20 H H_ 0.210840 0.649217 0.298805 0.162524 +H21 H H_ 0.327491 0.187379 0.812133 0.208035 +H22 H H_ 0.626786 0.770016 0.248544 0.187470 +H23 H H_ 0.181700 0.679228 0.812121 0.185932 +H24 H H_ 0.772600 0.365907 0.253172 0.178158 +H25 H H_ 0.679496 0.176341 0.182210 0.196905 +H26 H H_ 0.372980 0.770393 0.748689 0.193348 +H27 H H_ 0.823152 0.682613 0.186976 0.192102 +H28 H H_ 0.229850 0.375517 0.747894 0.132003 +H29 H H_ 0.331173 0.809851 0.185337 0.176382 +H30 H H_ 0.622510 0.230673 0.743145 0.134265 +H31 H H_ 0.172700 0.318623 0.179544 0.192121 +H32 H H_ 0.770469 0.625849 0.749452 0.133123 +O1 O O_3 0.500000 0.000000 0.250000 -0.481148 +O2 O O_3 0.500000 0.000000 0.750000 -0.481048 +O3 O O_3 0.000000 0.500000 0.250000 -0.478852 +O4 O O_3 0.000000 0.500000 0.750000 -0.482625 +O5 O O_R 0.500000 0.036350 0.166040 -0.628160 +O6 O O_R 0.500000 0.963650 0.833960 -0.629943 +O7 O O_R 0.036350 0.500000 0.166040 -0.638480 +O8 O O_R 0.963650 0.500000 0.833960 -0.628980 +O9 O O_R 0.500000 0.963650 0.166040 -0.629310 +O10 O O_R 0.500000 0.036350 0.833960 -0.629827 +O11 O O_R 0.963650 0.500000 0.166040 -0.617410 +O12 O O_R 0.036350 0.500000 0.833960 -0.628722 +O13 O O_R 1.000000 0.536350 0.666040 -0.627468 +O14 O O_R 0.000000 0.463650 0.333960 -0.617592 +O15 O O_R 0.536350 0.000000 0.666040 -0.629961 +O16 O O_R 0.463650 0.000000 0.333960 -0.630079 +O17 O O_R 0.000000 0.463650 0.666040 -0.626625 +O18 O O_R 1.000000 0.536350 0.333960 -0.632424 +O19 O O_R 0.463650 0.000000 0.666040 -0.629890 +O20 O O_R 0.536350 0.000000 0.333960 -0.628931 +O21 O O_R 0.448840 0.912530 0.228020 -0.609400 +O22 O O_R 0.551160 0.087470 0.771980 -0.606424 +O23 O O_R 0.912530 0.551160 0.228020 -0.612307 +O24 O O_R 0.087470 0.448840 0.771980 -0.613033 +O25 O O_R 0.551160 0.087470 0.228020 -0.611153 +O26 O O_R 0.448840 0.912530 0.771980 -0.608453 +O27 O O_R 0.087470 0.448840 0.228020 -0.609459 +O28 O O_R 0.912530 0.551160 0.771980 -0.614254 +O29 O O_R 0.448840 0.087470 0.771980 -0.610764 +O30 O O_R 0.551160 0.912530 0.228020 -0.612216 +O31 O O_R 0.912530 0.448840 0.771980 -0.611045 +O32 O O_R 0.087470 0.551160 0.228020 -0.647824 +O33 O O_R 0.551160 0.912530 0.771980 -0.612956 +O34 O O_R 0.448840 0.087470 0.228020 -0.611313 +O35 O O_R 0.087470 0.551160 0.771980 -0.608771 +O36 O O_R 0.912530 0.448840 0.228020 -0.612726 +O37 O O_R 0.948840 0.412530 0.728020 -0.611280 +O38 O O_R 0.051160 0.587470 0.271980 -0.645006 +O39 O O_R 0.412530 0.051160 0.728020 -0.609602 +O40 O O_R 0.587470 0.948840 0.271980 -0.611836 +O41 O O_R 0.051160 0.587470 0.728020 -0.612197 +O42 O O_R 0.948840 0.412530 0.271980 -0.613777 +O43 O O_R 0.587470 0.948840 0.728020 -0.610399 +O44 O O_R 0.412530 0.051160 0.271980 -0.615598 +O45 O O_R 0.948840 0.587470 0.271980 -0.616549 +O46 O O_R 0.051160 0.412530 0.728020 -0.608477 +O47 O O_R 0.412530 0.948840 0.271980 -0.604038 +O48 O O_R 0.587470 0.051160 0.728020 -0.612281 +O49 O O_R 0.051160 0.412530 0.271980 -0.614188 +O50 O O_R 0.948840 0.587470 0.728020 -0.607831 +O51 O O_R 0.587470 0.051160 0.271980 -0.611292 +O52 O O_R 0.412530 0.948840 0.728020 -0.609869 +Zn1 Zn Zn3+2 0.448050 0.000000 0.281500 0.991478 +Zn2 Zn Zn3+2 0.551950 0.000000 0.718500 0.989675 +Zn3 Zn Zn3+2 0.000000 0.551950 0.281500 0.985595 +Zn4 Zn Zn3+2 0.000000 0.448050 0.718500 0.993838 +Zn5 Zn Zn3+2 0.551950 0.000000 0.281500 0.987638 +Zn6 Zn Zn3+2 0.448050 0.000000 0.718500 0.990328 +Zn7 Zn Zn3+2 0.000000 0.448050 0.281500 0.998350 +Zn8 Zn Zn3+2 1.000000 0.551950 0.718500 0.992616 +Zn9 Zn Zn3+2 0.948050 0.500000 0.781500 0.990783 +Zn10 Zn Zn3+2 0.051950 0.500000 0.218500 0.979856 +Zn11 Zn Zn3+2 0.500000 0.051950 0.781500 0.993220 +Zn12 Zn Zn3+2 0.500000 0.948050 0.218500 0.986841 +Zn13 Zn Zn3+2 0.051950 0.500000 0.781500 0.993340 +Zn14 Zn Zn3+2 0.948050 0.500000 0.218500 1.000882 +Zn15 Zn Zn3+2 0.500000 0.948050 0.781500 0.990457 +Zn16 Zn Zn3+2 0.500000 0.051950 0.218500 0.992521 +O53 O O_3 0.254528 0.316870 0.196098 -0.635066 +C193 C C_3 0.287127 0.343341 0.214248 0.155079 +H33 H H_ 0.301065 0.364283 0.189879 0.164532 +H34 H H_ 0.314873 0.324174 0.226955 0.146816 +C194 C C_3 0.267590 0.372946 0.247260 -0.388008 +H35 H H_ 0.238983 0.390714 0.234740 0.249823 +H36 H H_ 0.256613 0.352696 0.273371 0.212698 +C195 C C_3 0.300873 0.406066 0.262766 -0.954422 +H37 H H_ 0.329587 0.389001 0.275846 0.262929 +H38 H H_ 0.285770 0.426523 0.286885 0.274746 +H39 H H_ 0.311739 0.427696 0.237576 0.269447 +O54 O O_3 0.747112 0.686051 0.812435 -0.605154 +C196 C C_3 0.718313 0.649868 0.811865 0.150889 +H40 H H_ 0.738204 0.619571 0.811995 0.148699 +H41 H H_ 0.697174 0.648035 0.784396 0.092893 +C197 C C_3 0.690888 0.649536 0.850802 -0.290696 +H42 H H_ 0.712596 0.644154 0.877434 0.217865 +H43 H H_ 0.674562 0.681502 0.855061 0.260056 +C198 C C_3 0.656419 0.613567 0.849603 -0.995599 +H44 H H_ 0.633631 0.618993 0.823804 0.267394 +H45 H H_ 0.637447 0.613872 0.878404 0.272246 +H46 H H_ 0.672142 0.581092 0.846173 0.269696 +O55 O O_3 0.333447 0.729208 0.227223 -0.637782 +C199 C C_3 0.352964 0.704487 0.258777 0.150408 +H47 H H_ 0.378391 0.683632 0.244552 0.163136 +H48 H H_ 0.329865 0.681827 0.274365 0.148897 +C200 C C_3 0.374816 0.734580 0.290076 -0.381663 +H49 H H_ 0.395474 0.759073 0.274143 0.244101 +H50 H H_ 0.349319 0.752077 0.307677 0.213429 +C201 C C_3 0.403096 0.708849 0.319781 -0.971861 +H51 H H_ 0.383193 0.683919 0.335888 0.266968 +H52 H H_ 0.417247 0.731463 0.342699 0.267346 +H53 H H_ 0.430175 0.692462 0.303310 0.270912 +O56 O O_3 0.678084 0.262969 0.798691 -0.600265 +C202 C C_3 0.645849 0.295842 0.794513 0.147361 +H54 H H_ 0.613493 0.279683 0.792574 0.140327 +H55 H H_ 0.649075 0.315974 0.766464 0.089214 +C203 C C_3 0.645020 0.324620 0.832684 -0.280838 +H56 H H_ 0.635441 0.304396 0.859337 0.218559 +H57 H H_ 0.677825 0.338296 0.838939 0.264038 +C204 C C_3 0.612734 0.362196 0.828097 -1.000951 +H58 H H_ 0.622506 0.383647 0.802381 0.263989 +H59 H H_ 0.612346 0.381961 0.856457 0.272712 +H60 H H_ 0.579362 0.349362 0.822513 0.267954 +O57 O O_3 0.741453 0.677834 0.198628 -0.635994 +C205 C C_3 0.708189 0.648881 0.211571 0.155076 +H61 H H_ 0.696176 0.631301 0.184170 0.166574 +H62 H H_ 0.679345 0.665912 0.224882 0.140062 +C206 C C_3 0.726222 0.615245 0.241776 -0.382101 +H63 H H_ 0.755641 0.599381 0.228640 0.248020 +H64 H H_ 0.735692 0.631899 0.270510 0.211997 +C207 C C_3 0.692402 0.580249 0.251649 -0.971766 +H65 H H_ 0.662772 0.595376 0.265051 0.264593 +H66 H H_ 0.706230 0.556911 0.274008 0.273398 +H67 H H_ 0.683297 0.561978 0.223675 0.270744 +O58 O O_3 0.254811 0.316043 0.809937 -0.605937 +C208 C C_3 0.284037 0.351875 0.809023 0.151551 +H68 H H_ 0.264510 0.382407 0.809004 0.148788 +H69 H H_ 0.305097 0.353210 0.781475 0.094122 +C209 C C_3 0.311585 0.352258 0.847875 -0.289575 +H70 H H_ 0.289992 0.357925 0.874554 0.217921 +H71 H H_ 0.327736 0.320220 0.852210 0.259937 +C210 C C_3 0.346261 0.388017 0.846440 -0.996231 +H72 H H_ 0.368858 0.382401 0.820513 0.267500 +H73 H H_ 0.365404 0.387675 0.875131 0.272009 +H74 H H_ 0.330708 0.420574 0.843068 0.270151 +O59 O O_3 0.682769 0.256810 0.196633 -0.638461 +C211 C C_3 0.655997 0.290687 0.212060 0.160342 +H75 H H_ 0.639872 0.306489 0.185611 0.165043 +H76 H H_ 0.674445 0.317009 0.228117 0.140608 +C212 C C_3 0.620707 0.271989 0.240169 -0.380460 +H77 H H_ 0.603240 0.245018 0.224376 0.248541 +H78 H H_ 0.636106 0.258674 0.268136 0.217531 +C213 C C_3 0.587862 0.307015 0.252449 -0.969832 +H79 H H_ 0.604545 0.334014 0.268865 0.265454 +H80 H H_ 0.562874 0.292603 0.272876 0.275455 +H81 H H_ 0.571228 0.320308 0.225096 0.269790 +O60 O O_3 0.321240 0.739330 0.798074 -0.639131 +C214 C C_3 0.306057 0.747672 0.838077 0.157205 +H82 H H_ 0.327743 0.729744 0.859376 0.164004 +H83 H H_ 0.272379 0.735272 0.843787 0.145200 +C215 C C_3 0.308672 0.796570 0.847950 -0.382758 +H84 H H_ 0.342056 0.808826 0.841275 0.248444 +H85 H H_ 0.285080 0.814745 0.828711 0.217530 +C216 C C_3 0.298015 0.805388 0.892577 -0.963495 +H86 H H_ 0.264531 0.793859 0.899795 0.264497 +H87 H H_ 0.299854 0.841042 0.898613 0.268975 +H88 H H_ 0.321749 0.788482 0.912661 0.269282 +O61 O O_3 0.261828 0.671499 0.789379 -0.635476 +C217 C C_3 0.291904 0.643601 0.769549 0.152667 +H89 H H_ 0.306845 0.622511 0.793253 0.167349 +H90 H H_ 0.319348 0.661522 0.754701 0.132965 +C218 C C_3 0.268561 0.614317 0.738491 -0.384023 +H91 H H_ 0.240127 0.598190 0.753195 0.248740 +H92 H H_ 0.256567 0.634551 0.712774 0.205308 +C219 C C_3 0.299002 0.579327 0.721610 -0.977167 +H93 H H_ 0.327623 0.594709 0.706607 0.263167 +H94 H H_ 0.281305 0.559293 0.698766 0.273751 +H95 H H_ 0.310394 0.557545 0.746460 0.269061 +O62 O O_3 0.753059 0.314181 0.192193 -0.635196 +C220 C C_3 0.766523 0.298527 0.153596 0.150009 +H96 H H_ 0.753192 0.321172 0.130306 0.167527 +H97 H H_ 0.753131 0.265539 0.146260 0.139985 +C221 C C_3 0.816447 0.298399 0.150145 -0.392690 +H98 H H_ 0.829482 0.330902 0.159163 0.245833 +H99 H H_ 0.830153 0.273313 0.170916 0.203309 +C222 C C_3 0.831290 0.288045 0.106880 -0.955265 +H100 H H_ 0.819007 0.255439 0.097388 0.262795 +H101 H H_ 0.867489 0.287743 0.105671 0.271116 +H102 H H_ 0.819111 0.313230 0.085380 0.270357 +O63 O O_3 0.329804 0.265524 0.794827 -0.629189 +C223 C C_3 0.365078 0.279554 0.770210 0.074326 +H103 H H_ 0.358162 0.312121 0.756773 0.122640 +H104 H H_ 0.371740 0.256421 0.744816 0.140545 +C224 C C_3 0.406235 0.282535 0.796325 -0.298780 +H105 H H_ 0.399171 0.300782 0.824809 0.233605 +H106 H H_ 0.416937 0.249026 0.804693 0.234153 +C225 C C_3 0.443032 0.305788 0.773724 -0.997659 +H107 H H_ 0.449343 0.289767 0.743998 0.273459 +H108 H H_ 0.473286 0.304682 0.792266 0.271364 +H109 H H_ 0.434256 0.340509 0.768344 0.264499 +O64 O O_3 0.683473 0.747745 0.192892 -0.633225 +C226 C C_3 0.702342 0.762197 0.155887 0.153919 +H110 H H_ 0.681817 0.749384 0.130689 0.166458 +H111 H H_ 0.735811 0.749051 0.150707 0.142207 +C227 C C_3 0.702716 0.812278 0.153540 -0.389501 +H112 H H_ 0.669572 0.825068 0.160293 0.246661 +H113 H H_ 0.725824 0.825570 0.176456 0.208942 +C228 C C_3 0.716813 0.828175 0.111542 -0.956989 +H114 H H_ 0.750101 0.816144 0.104338 0.263587 +H115 H H_ 0.717180 0.864457 0.111124 0.270994 +H116 H H_ 0.693670 0.816444 0.087918 0.269787 +O65 O O_3 0.735357 0.333102 0.786532 -0.624188 +C229 C C_3 0.728061 0.370403 0.761855 0.050562 +H117 H H_ 0.693240 0.372103 0.752831 0.126621 +H118 H H_ 0.747880 0.370523 0.733455 0.133348 +C230 C C_3 0.739304 0.411381 0.786338 -0.290141 +H119 H H_ 0.716883 0.414021 0.812828 0.221056 +H120 H H_ 0.773220 0.408862 0.797994 0.253581 +C231 C C_3 0.735534 0.452535 0.760369 -0.970904 +H121 H H_ 0.758757 0.451082 0.734419 0.262666 +H122 H H_ 0.743492 0.481642 0.779162 0.282061 +H123 H H_ 0.701807 0.456066 0.748494 0.257280 +O66 O O_3 0.266206 0.666173 0.222824 -0.632217 +C232 C C_3 0.274468 0.664391 0.180412 0.138822 +H124 H H_ 0.294293 0.634676 0.174605 0.164311 +H125 H H_ 0.294001 0.692524 0.168950 0.157274 +C233 C C_3 0.231810 0.660706 0.156335 -0.391894 +H126 H H_ 0.211714 0.633571 0.168791 0.244703 +H127 H H_ 0.213245 0.691669 0.159292 0.202914 +C234 C C_3 0.240533 0.652288 0.111270 -0.960670 +H128 H H_ 0.260449 0.679165 0.098175 0.264579 +H129 H H_ 0.209138 0.650611 0.094538 0.275031 +H130 H H_ 0.257981 0.620804 0.107193 0.270040 +O67 O O_3 0.672077 0.736449 0.797747 -0.627902 +C235 C C_3 0.636496 0.721742 0.773874 0.073778 +H131 H H_ 0.643230 0.688796 0.761151 0.123011 +H132 H H_ 0.629511 0.744131 0.748010 0.139911 +C236 C C_3 0.595680 0.719522 0.800520 -0.301762 +H133 H H_ 0.603044 0.701879 0.829243 0.233332 +H134 H H_ 0.585212 0.753256 0.808394 0.235289 +C237 C C_3 0.558517 0.695923 0.778767 -0.988790 +H135 H H_ 0.551837 0.711373 0.748874 0.273262 +H136 H H_ 0.528532 0.697493 0.797669 0.274900 +H137 H H_ 0.567125 0.661074 0.773840 0.263563 +O68 O O_3 0.312873 0.247345 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0.838732 0.267101 +O91 O O_3 0.626640 0.113783 0.322898 -0.618155 +C307 C C_3 0.589815 0.134386 0.339985 0.086585 +H299 H H_ 0.561638 0.133306 0.318636 0.121171 +H300 H H_ 0.597459 0.169004 0.347729 0.136421 +C308 C C_3 0.577171 0.110020 0.378861 -0.287026 +H301 H H_ 0.571886 0.074930 0.371666 0.243325 +H302 H H_ 0.604215 0.112456 0.401286 0.224014 +C309 C C_3 0.535653 0.128455 0.397776 -0.994335 +H303 H H_ 0.540400 0.163320 0.406063 0.268707 +H304 H H_ 0.527551 0.109831 0.425787 0.275195 +H305 H H_ 0.507971 0.125450 0.376128 0.259621 +O92 O O_3 0.325215 0.935411 0.743258 -0.613852 +C310 C C_3 0.309424 0.950974 0.780922 0.081612 +H306 H H_ 0.334031 0.946008 0.805514 0.117911 +H307 H H_ 0.278537 0.933995 0.789244 0.138770 +C311 C C_3 0.300352 0.999894 0.777070 -0.286014 +H308 H H_ 0.331206 0.017256 0.769680 0.221023 +H309 H H_ 0.276875 0.005605 0.751841 0.237211 +C312 C C_3 0.281437 0.018525 0.816372 -1.038372 +H310 H H_ 0.249268 0.003379 0.822946 0.276581 +H311 H H_ 0.277004 0.054348 0.813125 0.264940 +H312 H H_ 0.303814 0.012302 0.842267 0.272238 +O93 O O_3 0.113341 0.621615 0.675171 -0.613599 +C313 C C_3 0.135824 0.584908 0.659867 0.072975 +H313 H H_ 0.136589 0.558095 0.682774 0.109789 +H314 H H_ 0.169850 0.593951 0.651388 0.127928 +C314 C C_3 0.112007 0.568443 0.621963 -0.289052 +H315 H H_ 0.077368 0.561807 0.629702 0.241003 +H316 H H_ 0.112877 0.594084 0.598022 0.223114 +C315 C C_3 0.132494 0.526704 0.605334 -1.002570 +H317 H H_ 0.166907 0.532769 0.596417 0.272922 +H318 H H_ 0.114127 0.515676 0.578056 0.276272 +H319 H H_ 0.131238 0.500404 0.628602 0.260039 +O94 O O_3 0.939355 0.325097 0.248611 -0.618682 +C316 C C_3 0.955182 0.323847 0.208131 0.100358 +H320 H H_ 0.990136 0.333218 0.209208 0.156470 +H321 H H_ 0.938921 0.347766 0.187435 0.100904 +C317 C C_3 0.951636 0.277506 0.190695 -0.372053 +H322 H H_ 0.965689 0.253793 0.212678 0.236827 +H323 H H_ 0.916835 0.269072 0.185659 0.207439 +C318 C C_3 0.975662 0.273504 0.150217 -0.973642 +H324 H H_ 0.972627 0.239569 0.138592 0.268137 +H325 H H_ 0.010818 0.281166 0.154257 0.259347 +H326 H H_ 0.961257 0.296100 0.127460 0.272507 +O95 O O_3 0.372642 0.108994 0.675999 -0.608444 +C319 C C_3 0.408652 0.128371 0.656300 0.080844 +H327 H H_ 0.437964 0.127370 0.676262 0.129706 +H328 H H_ 0.401216 0.162826 0.647862 0.134051 +C320 C C_3 0.418687 0.102744 0.617488 -0.288999 +H329 H H_ 0.423495 0.067732 0.625140 0.247143 +H330 H H_ 0.390627 0.105289 0.596201 0.223955 +C321 C C_3 0.459681 0.119944 0.596546 -0.994319 +H331 H H_ 0.455492 0.154848 0.588193 0.266541 +H332 H H_ 0.465872 0.100822 0.568391 0.277113 +H333 H H_ 0.488349 0.116587 0.616993 0.257709 +O96 O O_3 0.675669 0.934891 0.257343 -0.611113 +C322 C C_3 0.679265 0.953697 0.218094 0.108888 +H334 H H_ 0.670635 0.988810 0.220950 0.159996 +H335 H H_ 0.656200 0.939502 0.195303 0.097877 +C323 C C_3 0.726248 0.950264 0.202559 -0.367169 +H336 H H_ 0.748889 0.963864 0.225761 0.239951 +H337 H H_ 0.734716 0.915426 0.197396 0.209314 +C324 C C_3 0.732226 0.975102 0.162698 -0.975410 +H338 H H_ 0.766718 0.972632 0.152674 0.269866 +H339 H H_ 0.723990 0.010163 0.166870 0.258621 +H340 H H_ 0.711084 0.960839 0.138655 0.272023 +O97 O O_3 0.886800 0.380755 0.674014 -0.612494 +C325 C C_3 0.865451 0.418409 0.659372 0.072650 +H341 H H_ 0.866547 0.445105 0.682415 0.109028 +H342 H H_ 0.830824 0.410960 0.651685 0.121150 +C326 C C_3 0.888885 0.433911 0.620928 -0.285032 +H343 H H_ 0.923992 0.438941 0.627783 0.241287 +H344 H H_ 0.886175 0.408413 0.596941 0.222274 +C327 C C_3 0.869808 0.476567 0.604966 -1.003395 +H345 H H_ 0.834968 0.471983 0.596778 0.271886 +H346 H H_ 0.887948 0.486948 0.577343 0.276490 +H347 H H_ 0.872756 0.502660 0.628336 0.259422 +O98 O O_3 0.081573 0.654630 0.193128 -0.657851 +C328 C C_3 0.091202 0.628502 0.158660 0.089470 +H348 H H_ 0.060978 0.610567 0.150269 0.166135 +H349 H H_ 0.116773 0.603138 0.164033 0.140252 +C329 C C_3 0.104757 0.657563 0.122941 -0.370598 +H350 H H_ 0.079421 0.682844 0.117615 0.236940 +H351 H H_ 0.135858 0.674368 0.130362 0.216490 +C330 C C_3 0.110817 0.630842 0.084113 -0.949079 +H352 H H_ 0.121122 0.652703 0.058911 0.265344 +H353 H H_ 0.079698 0.614718 0.075432 0.266758 +H354 H H_ 0.136311 0.605549 0.088639 0.269634 +O99 O O_3 0.626195 0.889058 0.676040 -0.609385 +C331 C C_3 0.589623 0.869034 0.657838 0.078822 +H355 H H_ 0.561037 0.870052 0.678725 0.128868 +H356 H H_ 0.597091 0.834506 0.649649 0.134578 +C332 C C_3 0.577890 0.893933 0.619063 -0.289049 +H357 H H_ 0.573056 0.929020 0.626444 0.245720 +H358 H H_ 0.605148 0.891291 0.596882 0.223798 +C333 C C_3 0.536282 0.876071 0.599721 -0.996745 +H359 H H_ 0.540493 0.841103 0.591571 0.266810 +H360 H H_ 0.528813 0.894769 0.571614 0.276678 +H361 H H_ 0.508394 0.879426 0.621104 0.257836 +O100 O O_3 0.325853 0.058652 0.241814 -0.621871 +C334 C C_3 0.330967 0.043633 0.201281 0.098313 +H362 H H_ 0.335695 0.007678 0.202695 0.161285 +H363 H H_ 0.360522 0.057202 0.186007 0.102568 +C335 C C_3 0.290142 0.053239 0.175797 -0.383959 +H364 H H_ 0.260563 0.042678 0.192660 0.232248 +H365 H H_ 0.287695 0.088888 0.170114 0.211272 +C336 C C_3 0.291649 0.029747 0.134862 -0.958881 +H366 H H_ 0.261802 0.037550 0.117181 0.267609 +H367 H H_ 0.293123 0.993831 0.139480 0.263771 +H368 H H_ 0.320545 0.040588 0.117130 0.270226 +O101 O O_3 0.611163 0.871103 0.822464 -0.614428 +C337 C C_3 0.632222 0.907311 0.840406 0.083122 +H369 H H_ 0.632178 0.935926 0.819468 0.125810 +H370 H H_ 0.666472 0.898845 0.848506 0.135670 +C338 C C_3 0.607605 0.919827 0.879168 -0.288050 +H371 H H_ 0.572703 0.925450 0.871748 0.245062 +H372 H H_ 0.609559 0.892526 0.901394 0.224109 +C339 C C_3 0.626232 0.961132 0.898529 -0.991620 +H373 H H_ 0.661109 0.956314 0.906459 0.269639 +H374 H H_ 0.607863 0.968816 0.926782 0.275757 +H375 H H_ 0.623101 0.989185 0.877284 0.258323 +O102 O O_3 0.432198 0.175862 0.247951 -0.612139 +C340 C C_3 0.444833 0.193646 0.285792 0.082207 +H376 H H_ 0.439734 0.169451 0.310742 0.123784 +H377 H H_ 0.426105 0.223940 0.292549 0.137278 +C341 C C_3 0.493294 0.205173 0.283766 -0.292200 +H378 H H_ 0.512380 0.175092 0.277447 0.215032 +H379 H H_ 0.499040 0.228561 0.258433 0.236531 +C342 C C_3 0.509120 0.225644 0.323466 -1.025569 +H380 H H_ 0.492604 0.257442 0.328661 0.274397 +H381 H H_ 0.544846 0.231289 0.321802 0.263421 +H382 H H_ 0.502222 0.203623 0.349492 0.273675 +O103 O O_3 0.871624 0.383593 0.821283 -0.619628 +C343 C C_3 0.908650 0.362600 0.837567 0.085609 +H383 H H_ 0.936440 0.363205 0.815727 0.121676 +H384 H H_ 0.900684 0.328099 0.845398 0.143449 +C344 C C_3 0.922558 0.386791 0.876183 -0.290428 +H385 H H_ 0.928257 0.421788 0.868879 0.242582 +H386 H H_ 0.896005 0.384803 0.899159 0.226668 +C345 C C_3 0.964214 0.367678 0.894215 -0.995344 +H387 H H_ 0.959145 0.332863 0.902489 0.269103 +H388 H H_ 0.973235 0.386124 0.922103 0.276025 +H389 H H_ 0.991448 0.370276 0.872020 0.258150 +O104 O O_3 0.156309 0.582763 0.304402 -0.643221 +C346 C C_3 0.135966 0.593311 0.341697 0.079243 +H390 H H_ 0.102672 0.607106 0.336976 0.155115 +H391 H H_ 0.156193 0.617462 0.358665 0.143702 +C347 C C_3 0.131654 0.551695 0.367070 -0.328870 +H392 H H_ 0.113120 0.526765 0.349495 0.210194 +H393 H H_ 0.164668 0.538523 0.373581 0.227905 +C348 C C_3 0.108096 0.560334 0.407199 -0.953726 +H394 H H_ 0.126393 0.584655 0.425625 0.265207 +H395 H H_ 0.105621 0.529456 0.424787 0.265328 +H396 H H_ 0.074641 0.572735 0.401365 0.274431 +O105 O O_3 0.389957 0.131055 0.821774 -0.613559 +C349 C C_3 0.368916 0.095318 0.840503 0.082128 +H397 H H_ 0.368691 0.066263 0.820070 0.127266 +H398 H H_ 0.334768 0.104098 0.848710 0.135789 +C350 C C_3 0.393771 0.083482 0.879289 -0.286237 +H399 H H_ 0.428598 0.077567 0.871728 0.246135 +H400 H H_ 0.392076 0.111223 0.901090 0.223908 +C351 C C_3 0.375103 0.042631 0.899410 -0.994493 +H401 H H_ 0.340272 0.047705 0.907398 0.269381 +H402 H H_ 0.393575 0.035460 0.927705 0.275964 +H403 H H_ 0.378042 0.014141 0.878614 0.257507 +O106 O O_3 0.561661 0.824582 0.245511 -0.607995 +C352 C C_3 0.540860 0.825762 0.284033 0.114668 +H404 H H_ 0.507384 0.838717 0.279365 0.160389 +H405 H H_ 0.556898 0.847908 0.306598 0.094315 +C353 C C_3 0.537488 0.779566 0.301554 -0.353494 +H406 H H_ 0.521203 0.757831 0.279073 0.240117 +H407 H H_ 0.570723 0.766665 0.307589 0.209278 +C354 C C_3 0.511439 0.779166 0.341146 -0.981273 +H408 H H_ 0.527831 0.799706 0.364476 0.270037 +H409 H H_ 0.509132 0.745207 0.352814 0.271837 +H410 H H_ 0.477925 0.791678 0.335844 0.261430 +O107 O O_3 0.126910 0.614676 0.822460 -0.609684 +C355 C C_3 0.089993 0.635431 0.839256 0.079188 +H411 H H_ 0.062009 0.634644 0.817649 0.123138 +H412 H H_ 0.097807 0.669967 0.847157 0.139242 +C356 C C_3 0.076653 0.611113 0.877946 -0.288733 +H413 H H_ 0.071119 0.576089 0.870637 0.243449 +H414 H H_ 0.103423 0.613268 0.900679 0.225584 +C357 C C_3 0.035055 0.629963 0.896385 -0.996475 +H415 H H_ 0.039999 0.664797 0.904696 0.268195 +H416 H H_ 0.026397 0.611428 0.924303 0.276171 +H417 H H_ 0.007632 0.627261 0.874414 0.258757 +O108 O O_3 0.824405 0.434082 0.248230 -0.611451 +C358 C C_3 0.813673 0.450058 0.287424 0.079635 +H418 H H_ 0.836044 0.477632 0.294297 0.146113 +H419 H H_ 0.817345 0.425733 0.312606 0.116243 +C359 C C_3 0.766765 0.466942 0.287049 -0.318792 +H420 H H_ 0.762833 0.491193 0.262131 0.239342 +H421 H H_ 0.744151 0.439240 0.281241 0.214980 +C360 C C_3 0.754739 0.488440 0.327443 -0.995917 +H422 H H_ 0.760022 0.465423 0.353106 0.274464 +H423 H H_ 0.719825 0.497976 0.327003 0.267272 +H424 H H_ 0.774737 0.518243 0.332240 0.263739 +O109 O O_3 0.615738 0.120405 0.175526 -0.609342 +C361 C C_3 0.638297 0.082880 0.162049 0.076750 +H425 H H_ 0.638753 0.057054 0.185981 0.106821 +H426 H H_ 0.672469 0.091460 0.153685 0.127472 +C362 C C_3 0.615070 0.064652 0.124539 -0.284434 +H427 H H_ 0.580270 0.058519 0.132015 0.238111 +H428 H H_ 0.616495 0.089057 0.099524 0.226734 +C363 C C_3 0.635719 0.022050 0.110129 -1.003595 +H429 H H_ 0.670448 0.027452 0.101920 0.272998 +H430 H H_ 0.618084 0.009881 0.082850 0.276239 +H431 H H_ 0.633569 0.996875 0.134400 0.258462 +O110 O O_3 0.437995 0.825852 0.756815 -0.607717 +C364 C C_3 0.455407 0.808612 0.720433 0.078180 +H432 H H_ 0.450943 0.831941 0.694680 0.114564 +H433 H H_ 0.439612 0.776879 0.712794 0.134239 +C365 C C_3 0.504178 0.800882 0.726524 -0.275863 +H434 H H_ 0.520694 0.832643 0.732107 0.218534 +H435 H H_ 0.509229 0.779926 0.753724 0.242032 +C366 C C_3 0.524568 0.778762 0.689497 -1.057974 +H436 H H_ 0.560211 0.775057 0.694389 0.260243 +H437 H H_ 0.519123 0.798687 0.661728 0.271886 +H438 H H_ 0.510069 0.745857 0.684914 0.275346 +O111 O O_3 0.883662 0.622943 0.177536 -0.613842 +C367 C C_3 0.917180 0.652290 0.166439 0.068618 +H439 H H_ 0.940082 0.658483 0.192262 0.129819 +H440 H H_ 0.902734 0.683855 0.156363 0.140576 +C368 C C_3 0.943305 0.632526 0.131360 -0.290025 +H441 H H_ 0.958319 0.601333 0.141543 0.216373 +H442 H H_ 0.921151 0.625395 0.105400 0.234480 +C369 C C_3 0.979206 0.663507 0.117144 -0.992460 +H443 H H_ 0.964778 0.694087 0.104951 0.267964 +H444 H H_ 0.998570 0.647644 0.092693 0.268727 +H445 H H_ 0.001284 0.671678 0.142847 0.287008 +O112 O O_3 0.174410 0.439855 0.750958 -0.615924 +C370 C C_3 0.176971 0.456822 0.710921 0.100831 +H446 H H_ 0.162554 0.490064 0.711562 0.154957 +H447 H H_ 0.157972 0.437821 0.687856 0.099907 +C371 C C_3 0.224730 0.460464 0.697683 -0.352786 +H448 H H_ 0.243511 0.478566 0.721238 0.237851 +H449 H H_ 0.238945 0.427297 0.694452 0.205278 +C372 C C_3 0.229059 0.484234 0.657090 -0.988169 +H450 H H_ 0.263987 0.486123 0.648341 0.268156 +H451 H H_ 0.216072 0.517978 0.659678 0.261854 +H452 H H_ 0.211071 0.466328 0.632917 0.273814 +O113 O O_3 0.392777 0.868204 0.177430 -0.604459 +C373 C C_3 0.371976 0.903478 0.157702 0.083491 +H453 H H_ 0.370613 0.932772 0.177860 0.109623 +H454 H H_ 0.338179 0.894236 0.148606 0.119929 +C374 C C_3 0.397943 0.915194 0.119503 -0.283008 +H455 H H_ 0.432609 0.920846 0.127823 0.249744 +H456 H H_ 0.396566 0.887504 0.097625 0.221324 +C375 C C_3 0.380162 0.956218 0.099087 -1.001637 +H457 H H_ 0.345494 0.951419 0.090358 0.270276 +H458 H H_ 0.399379 0.963340 0.071203 0.277551 +H459 H H_ 0.382881 0.984598 0.120040 0.259437 +O114 O O_3 0.559098 0.173581 0.753596 -0.609508 +C376 C C_3 0.541815 0.189790 0.716780 0.068832 +H460 H H_ 0.546196 0.165568 0.691728 0.116664 +H461 H H_ 0.557681 0.221187 0.708192 0.128968 +C377 C C_3 0.493107 0.198039 0.722722 -0.276244 +H462 H H_ 0.476327 0.166554 0.728864 0.216801 +H463 H H_ 0.488221 0.219588 0.749570 0.241025 +C378 C C_3 0.472928 0.219603 0.685348 -1.058314 +H464 H H_ 0.437330 0.223781 0.690210 0.260561 +H465 H H_ 0.478186 0.199070 0.657905 0.271711 +H466 H H_ 0.487746 0.252265 0.680217 0.273461 +O115 O O_3 0.120026 0.385353 0.174542 -0.609677 +C379 C C_3 0.082087 0.364961 0.159358 0.079984 +H467 H H_ 0.055254 0.366322 0.182184 0.107055 +H468 H H_ 0.088843 0.330235 0.151329 0.124457 +C380 C C_3 0.067458 0.389254 0.121092 -0.286824 +H469 H H_ 0.063030 0.424402 0.128385 0.241186 +H470 H H_ 0.093102 0.386463 0.097304 0.225175 +C381 C C_3 0.024688 0.371105 0.104469 -1.001068 +H471 H H_ 0.028746 0.336314 0.095667 0.272768 +H472 H H_ 0.014869 0.389974 0.077104 0.276896 +H473 H H_ 0.998487 0.373964 0.127686 0.258835 +O116 O O_3 0.825126 0.560941 0.750848 -0.619617 +C382 C C_3 0.823419 0.544264 0.710652 0.104217 +H474 H H_ 0.831208 0.508903 0.712411 0.157910 +H475 H H_ 0.848177 0.559099 0.689877 0.099609 +C383 C C_3 0.777506 0.549391 0.692783 -0.375727 +H476 H H_ 0.753035 0.536704 0.714761 0.237396 +H477 H H_ 0.770610 0.584463 0.687176 0.208721 +C384 C C_3 0.772876 0.524840 0.652606 -0.975464 +H478 H H_ 0.739104 0.528578 0.640944 0.267728 +H479 H H_ 0.779580 0.489496 0.657027 0.258832 +H480 H H_ 0.795809 0.538413 0.629689 0.272631 + +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_ccdc_geom_bond_type +C201 H52 S +C238 H138 S +C322 H335 S +C287 H252 S +C40 C71 A +C104 O50 A +O3 Zn14 S +C264 H198 S +C15 C109 S +C248 H161 S +C259 C260 S +C105 O29 A +O8 Zn9 S +C87 C88 T +C18 C47 S +C289 C290 S +C270 H213 S +O57 C205 S +C19 C46 S +C368 H442 S +O77 C265 S +C17 C191 A +C242 C243 S +C66 C79 A +C308 H302 S +C265 C266 S +C18 C192 A +C217 H89 S +C3 C131 A +C367 H439 S +C16 C144 A +C132 O88 S +C318 H326 S +C297 H275 S +C1 C129 A +C52 C61 A +C66 O70 S +C97 O21 A +C333 H359 S +O112 C370 S +C239 H141 S +C372 H452 S +C201 H53 S +C59 O63 S +O35 Zn13 S +C321 H332 S +C354 H408 S +C252 H170 S +C240 H144 S +O78 C268 S +C269 H211 S +O2 Zn2 S +C224 C225 S +C376 H461 S +C96 O20 A +C216 H88 S +C336 H367 S +C41 C74 A +C337 H369 S +C44 C53 A +C258 H184 S +C224 H106 S +C197 H43 S +C257 H182 S +C266 H204 S +C11 C105 S +O11 Zn14 S +C108 O38 A +C45 C78 A +C143 C175 A +C370 C371 S +C168 H8 S +C291 H262 S +C20 C45 S +C267 H207 S +C72 C73 A +C288 H256 S +C38 C59 A +C321 H333 S +C206 H64 S +C38 C69 A +C280 H237 S +C326 H343 S +O70 C244 S +O40 Zn5 S +C282 H241 S +C32 C178 A +C243 H150 S +C281 H238 S +C292 H265 S +O105 C349 S +C297 H276 S +C320 H330 S +C345 H389 S +C183 H23 S +C197 H42 S +C290 C291 S +O36 Zn14 S +C14 C108 S +C137 O93 S +C115 C123 T +C203 H56 S +O115 C379 S +C305 C306 S +C12 C150 A +C1 C159 A +C74 O78 S +C333 H361 S +C252 H171 S +O6 Zn15 S +C268 C269 S +C359 H421 S +C320 C321 S +C287 C288 S +C251 H168 S +O69 C241 S +O44 Zn1 S +C92 O12 A +C81 C121 S +C339 H373 S +C312 H312 S +C375 H458 S +C346 C347 S +O103 C343 S +O2 Zn6 S +C41 C56 A +C371 H448 S +O96 C322 S +C134 O90 S +C42 C55 A +C272 C273 S +C297 H277 S +C43 C54 A +C277 H230 S +C310 H306 S +C89 C120 S +C2 C104 S +C245 H155 S +C105 O39 A +C284 C285 S +C209 H70 S +C258 H186 S +C106 O40 A +C249 H163 S +C296 C297 S +C107 O37 A +C95 O15 A +C329 H350 S +C67 O71 S +C23 C167 A +C363 H431 S +C231 H121 S +C380 H470 S +C60 O64 S +C350 C351 S +O85 C289 S +C264 H200 S +C352 C353 S +O100 C334 S +C191 H31 S +C368 H441 S +C195 H37 S +C233 H127 S +C277 C278 S +C274 H223 S +C204 H60 S +C68 C77 A +C222 H101 S +C265 H201 S +C9 C151 A +C42 C73 A +O48 Zn2 S +C241 H145 S +C367 C368 S +C160 O116 S +C221 H99 S +O86 C292 S +C344 C345 S +C345 H387 S +O107 C355 S +C247 C248 S +C200 H50 S +C254 H176 S +C12 C106 S +C136 C168 A +C220 H96 S +C217 H90 S +C45 C52 A +C319 C320 S +C79 O83 S +C103 O27 A +C235 H131 S +C176 H16 S +C365 H435 S +C312 H310 S +O19 Zn6 S +C210 H74 S +C155 C187 A +C375 H457 S +C382 C383 S +C73 O77 S +C268 H209 S +O116 C382 S +C254 H175 S +O37 Zn4 S +C299 H281 S +C257 C258 S +O38 Zn3 S +O23 Zn14 S +O58 C208 S +C303 H290 S +C309 H304 S +C294 H269 S +C22 C188 A +C110 O44 A +C170 H10 S +O83 C283 S +C286 H251 S +C22 C166 A +C147 C179 A +O47 Zn1 S +C61 O65 S +C26 C170 A +C255 H178 S +O89 C301 S +C215 C216 S +C326 C327 S +C211 H75 S +O87 C295 S +C174 H14 S +C30 C180 A +C204 H59 S +C10 C138 A +C58 O62 S +O81 C277 S +C82 C122 S +C315 H319 S +O95 C319 S +C331 H356 S +C218 H92 S +C299 C300 S +C156 C188 A +C14 C142 A +C143 O99 S +C208 H68 S +C104 O28 A +C269 C270 S +C330 H353 S +O75 C259 S +C92 C117 S +C244 C245 S +C351 H402 S +C301 H285 S +C338 H371 S +C370 H447 S +C80 O84 S +C230 H119 S +C56 C57 A +C5 C133 A +C154 C186 A +C153 C185 A +C334 C335 S +O53 C193 S +C273 H220 S +C339 H375 S +C24 C186 A +C295 H271 S +C332 H358 S +C259 H188 S +O106 C352 S +C110 O34 A +C366 H436 S +C271 C272 S +C135 O91 S +C324 H338 S +C311 H309 S +C338 H372 S +O9 Zn12 S +C51 O55 S +C238 C239 S +C284 H245 S +C21 C44 S +C209 C210 S +C91 O11 A +C178 H18 S +C69 C76 A +C69 O73 S +C89 O9 A +C304 H293 S +C28 C182 A +C285 H247 S +C11 C139 A +C28 C172 A +C231 H123 S +C22 C43 S +C93 O13 A +C219 H93 S +C354 H409 S +C273 H221 S +C366 H437 S +O7 Zn10 S +C237 H135 S +C364 H433 S +O12 Zn13 S +C1 C103 S +C195 H39 S +C236 C237 S +C196 C197 S +C348 H395 S +C49 C64 A +C256 H180 S +C260 C261 S +C50 C63 A +C194 H36 S +C361 C362 S +C162 H2 S +C374 H455 S +C51 C62 A +C47 C80 A +C63 O67 S +C17 C48 S +C245 H154 S +C53 C60 A +C267 H206 S +C33 C66 A +O2 Zn15 S +C47 C50 A +C227 H113 S +C54 C59 A +C300 H283 S +C378 H466 S +C335 H365 S +C366 H438 S +C52 O56 S +O68 C238 S +C107 O31 A +C235 C236 S +C5 C99 S +C262 C263 S +C363 H429 S +C111 O41 A +C263 C264 S +C50 O54 S +C372 H451 S +C382 H474 S +C202 H55 S +C381 H471 S +C341 H378 S +C356 C357 S +C289 H258 S +C383 C384 S +C39 C58 A +C342 H382 S +C46 C51 A +C153 O109 S +C200 H49 S +C91 O7 A +O90 C304 S +C93 C116 S +C305 H295 S +C229 H117 S +C374 C375 S +C323 H337 S +C27 C181 A +C255 H177 S +O93 C313 S +C340 C341 S +C144 O100 S +C227 C228 S +C334 H363 S +C221 C222 S +C83 C84 T +C212 H77 S +C214 C215 S +C279 H233 S +C144 C176 A +C237 H137 S +C12 C140 A +C244 H152 S +C31 C34 S +O32 Zn10 S +C343 H383 S +C318 H325 S +C19 C163 A +C49 O53 S +C316 H321 S +C213 H81 S +O1 Zn16 S +C225 H107 S +O56 C202 S +C17 C161 A +C19 C189 A +C15 C143 A +C283 C284 S +C377 H463 S +C210 H73 S +C336 H366 S +C208 C209 S +C345 H388 S +C346 H391 S +C62 O66 S +C212 C213 S +C307 C308 S +C323 C324 S +C140 O96 S +C13 C147 A +C99 O23 A +C55 O59 S +O59 C211 S +C362 C363 S +C139 O95 S +C355 H411 S +O33 Zn15 S +C332 H357 S +C276 H228 S +O34 Zn16 S +C300 H284 S +C287 H253 S +C298 H279 S +C261 H193 S +C310 H307 S +C295 C296 S +C101 O25 A +C329 C330 S +C207 H66 S +C241 C242 S +O3 Zn7 S +C274 C275 S +C371 H449 S +C250 H166 S +C197 C198 S +C257 H183 S +C151 C183 A +C312 H311 S +C46 C77 A +C232 C233 S +O43 Zn2 S +C205 H62 S +C380 H469 S +O66 C232 S +C293 C294 S +C205 H61 S +C367 H440 S +C253 H173 S +C138 O94 S +C379 H468 S +C93 O17 A +O109 C361 S +C112 O36 A +C336 H368 S +C261 H192 S +C239 C240 S +C133 O89 S +O113 C373 S +C28 C37 S +C377 C378 S +C231 H122 S +C240 H143 S +C30 C174 A +C248 C249 S +C344 H386 S +C353 C354 S +C313 H313 S +O51 Zn5 S +C196 H41 S +C302 C303 S +C371 C372 S +C161 H1 S +C236 H133 S +C145 O101 S +O91 C307 S +C113 C121 T +C207 H65 S +C271 H216 S +C349 H397 S +C7 C101 S +C328 C329 S +C70 C75 A +C3 C157 A +C135 C167 A +C361 H425 S +C281 C282 S +C181 H21 S +C68 O72 S +C373 H453 S +O71 C247 S +C117 C125 T +C337 C338 S +C211 C212 S +C6 C156 A +C71 O75 S +C288 H255 S +C119 C127 T +C227 H112 S +C378 H464 S +C173 H13 S +C205 C206 S +C89 O5 A +C357 H415 S +C24 C41 S +C142 O98 S +C8 C136 A +C213 H80 S +C264 H199 S +C106 O30 A +O5 Zn16 S +C318 H324 S +C343 C344 S +C109 O43 A +C358 C359 S +O28 Zn9 S +C281 H239 S +C292 H264 S +C16 C110 S +C356 H413 S +C150 C182 A +C100 O46 A +C372 H450 S +O4 Zn4 S +C65 O69 S +C290 H260 S +C158 C190 A +C146 O102 S +O20 Zn5 S +C278 H231 S +O39 Zn6 S +C203 H57 S +O24 Zn13 S +C150 O106 S +C48 C79 A +C159 O115 S +C76 O80 S +C98 O22 A +C379 C380 S +C25 C40 S +C20 C190 A +C193 H33 S +C317 C318 S +C94 C115 S +C26 C39 S +C184 H24 S +C86 C126 S +C369 H443 S +C228 H115 S +C27 C38 S +C251 H169 S +C214 H82 S +C20 C164 A +C279 H235 S +C87 C127 S +C384 H480 S +C21 C165 A +C233 H126 S +O45 Zn3 S +C339 H374 S +O76 C262 S +O46 Zn4 S +C172 H12 S +O13 Zn8 S +C64 O68 S +C213 H79 S +C353 H406 S +C342 H380 S +O14 Zn7 S +C352 H405 S +C10 C152 A +C9 C137 A +O4 Zn9 S +C11 C149 A +O1 Zn1 S +C175 H15 S +O63 C223 S +C223 C224 S +C379 H467 S +C284 H246 S +C203 C204 S +C209 H71 S +C4 C98 S +C249 H164 S +C294 H268 S +C296 H274 S +C10 C112 S +O1 Zn5 S +C130 O86 S +C315 H317 S +C355 C356 S +C306 H298 S +C278 C279 S +C251 C252 S +C188 H28 S +C201 H51 S +C285 H249 S +C270 H214 S +C324 H339 S +O55 C199 S +C350 H400 S +O65 C229 S +C37 C70 A +C108 O32 A +C149 C181 A +C314 H315 S +C96 O16 A +O17 Zn4 S +C247 H159 S +O18 Zn3 S +C111 O35 A +C243 H149 S +C195 H38 S +O60 C214 S +C368 C369 S +C337 H370 S +C232 H125 S +C151 O107 S +C308 C309 S +C265 H202 S +C249 H165 S +O67 C235 S +O1 Zn12 S +C159 C191 A +C260 H189 S +C221 H98 S +C103 O49 A +C193 C194 S +C4 C132 A +C29 C173 A +C298 H278 S +C23 C185 A +C244 H153 S +C56 O60 S +O104 C346 S +C97 O47 A +C286 C287 S +C31 C175 A +C357 H417 S +C98 O48 A +C321 H331 S +C85 C86 T +C381 H473 S +O79 C271 S +C269 H210 S +C148 O104 S +C376 C377 S +C132 C164 A +C100 O24 A +C165 H5 S +C324 H340 S +C238 H139 S +C204 H58 S +C3 C97 S +C29 C36 S +C207 H67 S +C131 C163 A +C320 H329 S +C266 C267 S +C186 H26 S +C164 H4 S +C166 H6 S +C348 H394 S +C308 H301 S +C291 H261 S +C156 O112 S +C39 C72 A +C185 H25 S +C350 H399 S +C48 C49 A +C302 H288 S +C275 H225 S +C199 C200 S +O64 C226 S +C282 H242 S +C306 H296 S +O52 Zn6 S +C242 H148 S +C319 H327 S +C36 C61 A +C275 H224 S +C328 H349 S +C152 O108 S +C7 C135 A +C292 C293 S +C230 C231 S +C272 H218 S +C218 H91 S +C250 C251 S +C43 C76 A +O72 C250 S +C365 H434 S +C353 H407 S +C40 C57 A +C116 C124 T +C252 H172 S +C258 H185 S +C222 H100 S +C239 H140 S +C13 C141 A +C208 H69 S +C293 H267 S +O62 C220 S +C75 O79 S +C254 C255 S +C301 H286 S +C120 C128 T +C359 H420 S +C275 C276 S +C149 O105 S +C360 H422 S +O31 Zn9 S +C72 O76 S +C217 C218 S +C233 C234 S +C363 H430 S +C32 C33 S +C295 H272 S +O108 C358 S +C202 H54 S +C5 C155 A +C352 H404 S +O102 C340 S +C263 H197 S +C18 C162 A +C327 H347 S +C277 H229 S +C263 H196 S +C29 C179 A +C341 C342 S +C129 C161 A +C131 O87 S +O94 C316 S +C2 C130 A +C262 H194 S +C99 O45 A +C246 H158 S +C189 H29 S +C228 H114 S +C171 H11 S +C304 H292 S +C90 C119 S +C285 H248 S +C301 C302 S +C169 H9 S +C344 H385 S +C234 H128 S +C380 C381 S +O110 C364 S +C219 H94 S +C340 H376 S +C55 C58 A +C341 H379 S +C322 C323 S +C199 H47 S +C237 H136 S +C342 H381 S +C83 C123 S +C364 H432 S +O3 Zn3 S +C243 H151 S +C220 C221 S +O10 Zn11 S +O41 Zn8 S +C141 O97 S +C236 H134 S +O42 Zn7 S +C9 C111 S +C222 H102 S +C333 H360 S +C346 H390 S +O15 Zn2 S +C54 O58 S +C315 H318 S +C179 H19 S +C138 C170 A +C232 H124 S +C194 H35 S +C278 H232 S +C85 C125 S +O111 C367 S +C309 H305 S +C291 H263 S +C13 C107 S +C234 H129 S +C359 C360 S +C211 H76 S +C81 C82 T +C347 H392 S +C36 C67 A +C283 H243 S +C286 H250 S +C142 C174 A +C187 H27 S +C206 H63 S +C317 H322 S +C32 C176 A +C335 C336 S +C77 O81 S +C23 C42 S +C229 H118 S +C30 C35 S +C31 C177 A +C370 H446 S +C16 C146 A +C70 O74 S +C24 C168 A +C343 H384 S +O61 C217 S +C133 C165 A +C219 H95 S +C241 H146 S +C356 H414 S +C382 H475 S +C299 H280 S +C14 C148 A +C303 H289 S +C90 O10 A +C180 H20 S +O73 C253 S +C294 H270 S +C177 H17 S +C374 H456 S +C34 C63 A +C234 H130 S +C71 C74 A +C314 H316 S +C215 H84 S +C94 O14 A +C4 C158 A +C210 H72 S +C44 C75 A +C319 H328 S +C307 H299 S +C214 H83 S +C279 H234 S +C224 H105 S +C84 C124 S +O27 Zn10 S +C163 H3 S +C152 C184 A +C306 H297 S +C8 C154 A +C316 H320 S +C192 H32 S +C225 H108 S +C228 H116 S +C331 C332 S +C218 C219 S +O4 Zn8 S +C384 H478 S +C383 H477 S +C200 C201 S +C280 H236 S +C140 C172 A +C65 C80 A +O21 Zn12 S +C141 C173 A +C212 H78 S +O22 Zn11 S +C376 H460 S +C67 C78 A +C317 H323 S +C307 H300 S +C302 H287 S +C381 H472 S +C34 C65 A +C154 O110 S +C351 H401 S +C362 H428 S +C355 H412 S +C134 C166 A +C21 C187 A +C298 C299 S +C157 C189 A +C276 H227 S +C310 C311 S +C147 O103 S +C360 H424 S +C328 H348 S +C91 C118 S +C216 H87 S +C273 H219 S +C271 H215 S +C230 H120 S +O49 Zn7 S +C375 H459 S +C362 H427 S +C332 C333 S +O50 Zn8 S +C259 H187 S +C309 H303 S +C225 H109 S +C246 H157 S +O3 Zn10 S +C15 C145 A +O80 C274 S +C377 H462 S +C338 C339 S +C194 C195 S +C311 H308 S +C313 C314 S +C340 H377 S +C242 H147 S +O25 Zn16 S +C198 H45 S +O26 Zn15 S +C270 H212 S +C220 H97 S +C314 C315 S +C304 C305 S +C253 H174 S +O2 Zn11 S +C276 H226 S +C378 H465 S +C6 C134 A +C347 H393 S +C226 H110 S +C7 C153 A +C325 H342 S +C354 H410 S +C190 H30 S +C226 H111 S +C240 H142 S +C226 C227 S +C248 H162 S +O98 C328 S +C364 C365 S +C313 H314 S +C216 H86 S +O4 Zn13 S +C25 C183 A +C129 O85 S +C2 C160 A +O54 C196 S +C157 O113 S +C146 C178 A +C266 H203 S +C348 H396 S +C349 H398 S +C95 C114 S +C256 H181 S +C334 H362 S +C78 O82 S +O88 C298 S +C262 H195 S +C199 H48 S +C361 H426 S +C256 C257 S +C253 C254 S +C167 H7 S +C296 H273 S +C373 H454 S +C322 H334 S +C112 O42 A +C246 H156 S +C267 H205 S +C360 H423 S +C347 C348 S +C53 O57 S +C288 H254 S +O97 C325 S +C206 C207 S +C25 C169 A +C223 H103 S +C300 H282 S +C335 H364 S +C357 H416 S +O101 C337 S +C102 O26 A +C137 C169 A +C365 C366 S +C90 O6 A +C261 H191 S +C139 C171 A +O114 C376 S +C358 H419 S +C311 C312 S +C57 O61 S +C148 C180 A +C202 C203 S +O29 Zn11 S +C289 H257 S +C6 C100 S +O30 Zn12 S +C280 C281 S +C349 C350 S +C290 H259 S +C303 H291 S +C283 H244 S +C325 C326 S +C155 O111 S +C331 H355 S +C223 H104 S +C373 C374 S +C326 H344 S +C323 H336 S +C94 O18 A +C250 H167 S +C272 H217 S +C88 C128 S +O99 C331 S +C193 H34 S +C130 C162 A +C268 H208 S +C327 H345 S +C369 H444 S +C35 C68 A +C33 C64 A +O82 C280 S +C384 H479 S +C215 H85 S +C247 H160 S +C305 H294 S +C35 C62 A +C245 C246 S +C109 O33 A +C260 H190 S +C96 C113 S +C316 C317 S +C158 O114 S +C37 C60 A +C235 H132 S +C325 H341 S +C160 C192 A +C274 H222 S +C114 C122 T +C255 H179 S +C329 H351 S +C293 H266 S +O74 C256 S +C196 H40 S +C327 H346 S +O92 C310 S +C198 H46 S +C145 C177 A +C330 H352 S +C182 H22 S +C92 O8 A +O16 Zn1 S +C101 O51 A +C282 H240 S +C118 C126 T +C102 O52 A +O84 C286 S +C136 O92 S +C27 C171 A +C8 C102 S +C383 H476 S +C229 C230 S +C351 H403 S +C358 H418 S +C198 H44 S +C95 O19 A +C330 H354 S +C369 H445 S +C26 C184 A