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data_ZnH-MFU-4l
_audit_creation_date 2025-01-22
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 31.0196
_cell_length_b 31.0196
_cell_length_c 31.0196
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Zn1 Zn 0.31463 0.31463 0.18537 0.05500 Uiso 1.00
O2 H 0.34403 0.34404 0.15596 0.05760 Uiso 1.00
Zn3 Zn 0.68537 0.68537 0.18537 0.05500 Uiso 1.00
O4 H 0.65597 0.65596 0.15596 0.05760 Uiso 1.00
Zn5 Zn 0.18537 0.18537 0.18537 0.05500 Uiso 1.00
O6 H 0.15597 0.15596 0.15596 0.05760 Uiso 1.00
Zn7 Zn 0.68537 0.31463 0.81463 0.05500 Uiso 1.00
O8 H 0.65597 0.34404 0.84404 0.05760 Uiso 1.00
Zn9 Zn 0.18537 0.31463 0.31463 0.05500 Uiso 1.00
O10 H 0.15597 0.34404 0.34404 0.05760 Uiso 1.00
Zn11 Zn 0.31462 0.68538 0.81462 0.05500 Uiso 1.00
O12 H 0.34404 0.65596 0.84404 0.05760 Uiso 1.00
Zn13 Zn 0.31463 0.18537 0.31463 0.05500 Uiso 1.00
O14 H 0.34403 0.15596 0.34404 0.05760 Uiso 1.00
Zn15 Zn 0.18538 0.81462 0.81462 0.05500 Uiso 1.00
O16 H 0.15597 0.84404 0.84404 0.05760 Uiso 1.00
Zn17 Zn 0.18538 0.68538 0.68538 0.05500 Uiso 1.00
O18 H 0.15597 0.65596 0.65596 0.05760 Uiso 1.00
Zn19 Zn 0.81463 0.68537 0.31463 0.05500 Uiso 1.00
O20 H 0.84403 0.65596 0.34404 0.05760 Uiso 1.00
Zn21 Zn 0.81463 0.18537 0.81463 0.05500 Uiso 1.00
O22 H 0.84403 0.15596 0.84404 0.05760 Uiso 1.00
Zn23 Zn 0.81463 0.31463 0.68537 0.05500 Uiso 1.00
O24 H 0.84403 0.34404 0.65596 0.05760 Uiso 1.00
Zn25 Zn 0.81463 0.81463 0.18537 0.05500 Uiso 1.00
O26 H 0.84403 0.84404 0.15596 0.05760 Uiso 1.00
Zn27 Zn 0.68537 0.18537 0.68537 0.05500 Uiso 1.00
O28 H 0.65597 0.15596 0.65596 0.05760 Uiso 1.00
Zn29 Zn 0.31462 0.81462 0.68538 0.05500 Uiso 1.00
O30 H 0.34403 0.84404 0.65596 0.05760 Uiso 1.00
Zn31 Zn 0.68537 0.81463 0.31463 0.05500 Uiso 1.00
O32 H 0.65597 0.84404 0.34404 0.05760 Uiso 1.00
Zn33 Zn 0.31463 0.31463 0.81463 0.05500 Uiso 1.00
O34 H 0.34403 0.34404 0.84404 0.05760 Uiso 1.00
Zn35 Zn 0.68537 0.68537 0.81463 0.05500 Uiso 1.00
O36 H 0.65597 0.65596 0.84404 0.05760 Uiso 1.00
Zn37 Zn 0.68537 0.18537 0.31463 0.05500 Uiso 1.00
O38 H 0.65597 0.15596 0.34404 0.05760 Uiso 1.00
Zn39 Zn 0.18538 0.68538 0.31462 0.05500 Uiso 1.00
O40 H 0.15597 0.65596 0.34404 0.05760 Uiso 1.00
Zn41 Zn 0.31462 0.68538 0.18538 0.05500 Uiso 1.00
O42 H 0.34403 0.65596 0.15596 0.05760 Uiso 1.00
Zn43 Zn 0.68537 0.31463 0.18537 0.05500 Uiso 1.00
O44 H 0.65597 0.34404 0.15596 0.05760 Uiso 1.00
Zn45 Zn 0.18538 0.81462 0.18538 0.05500 Uiso 1.00
O46 H 0.15597 0.84404 0.15596 0.05760 Uiso 1.00
Zn47 Zn 0.31463 0.18537 0.68537 0.05500 Uiso 1.00
O48 H 0.34403 0.15596 0.65596 0.05760 Uiso 1.00
Zn49 Zn 0.18537 0.18537 0.81463 0.05500 Uiso 1.00
O50 H 0.15597 0.15596 0.84404 0.05760 Uiso 1.00
Zn51 Zn 0.68537 0.81463 0.68537 0.05500 Uiso 1.00
O52 H 0.65597 0.84404 0.65596 0.05760 Uiso 1.00
Zn53 Zn 0.18537 0.31463 0.68537 0.05500 Uiso 1.00
O54 H 0.15597 0.34404 0.65596 0.05760 Uiso 1.00
Zn55 Zn 0.31462 0.81462 0.31462 0.05500 Uiso 1.00
O56 H 0.34404 0.84404 0.34404 0.05760 Uiso 1.00
Zn57 Zn 0.81463 0.31463 0.31463 0.05500 Uiso 1.00
O58 H 0.84403 0.34404 0.34404 0.05760 Uiso 1.00
Zn59 Zn 0.81463 0.81463 0.81463 0.05500 Uiso 1.00
O60 H 0.84403 0.84404 0.84404 0.05760 Uiso 1.00
Zn61 Zn 0.81463 0.68537 0.68537 0.05500 Uiso 1.00
O62 H 0.84403 0.65596 0.65596 0.05760 Uiso 1.00
Zn63 Zn 0.81463 0.18537 0.18537 0.05500 Uiso 1.00
O64 H 0.84403 0.15596 0.15596 0.05760 Uiso 1.00
Zn65 Zn 0.25000 0.25000 0.25000 0.05500 Uiso 1.00
Zn66 Zn 0.75000 0.75000 0.25000 0.05500 Uiso 1.00
Zn67 Zn 0.75000 0.25000 0.75000 0.05500 Uiso 1.00
Zn68 Zn 0.25000 0.75000 0.75000 0.05500 Uiso 1.00
Zn69 Zn 0.25000 0.25000 0.75000 0.05500 Uiso 1.00
Zn70 Zn 0.75000 0.75000 0.75000 0.05500 Uiso 1.00
Zn71 Zn 0.75000 0.25000 0.25000 0.05500 Uiso 1.00
Zn72 Zn 0.25000 0.75000 0.25000 0.05500 Uiso 1.00
N73 N 0.34050 0.27501 0.22499 0.05600 Uiso 1.00
C74 C 0.38230 0.26679 0.23321 0.06100 Uiso 1.00
C75 C 0.42100 0.28292 0.21708 0.06100 Uiso 1.00
C76 C 0.46090 0.26659 0.23341 0.06100 Uiso 1.00
H77 H 0.42094 0.30413 0.19587 0.03800 Uiso 1.00
N78 N 0.84050 0.27501 0.72499 0.05600 Uiso 1.00
C79 C 0.88230 0.26679 0.73321 0.06100 Uiso 1.00
C80 C 0.92100 0.28292 0.71708 0.06100 Uiso 1.00
C81 C 0.96090 0.26659 0.73341 0.06100 Uiso 1.00
H82 H 0.92094 0.30413 0.69587 0.03800 Uiso 1.00
N83 N 0.65950 0.72499 0.22499 0.05600 Uiso 1.00
C84 C 0.61770 0.73321 0.23321 0.06100 Uiso 1.00
C85 C 0.57900 0.71708 0.21708 0.06100 Uiso 1.00
C86 C 0.53910 0.73341 0.23341 0.06100 Uiso 1.00
H87 H 0.57906 0.69587 0.19587 0.03800 Uiso 1.00
N88 N 0.15950 0.72499 0.72499 0.05600 Uiso 1.00
C89 C 0.11770 0.73321 0.73321 0.06100 Uiso 1.00
C90 C 0.07900 0.71708 0.71708 0.06100 Uiso 1.00
C91 C 0.03910 0.73341 0.73341 0.06100 Uiso 1.00
H92 H 0.07906 0.69587 0.69587 0.03800 Uiso 1.00
N93 N 0.15950 0.22499 0.22499 0.05600 Uiso 1.00
C94 C 0.11770 0.23321 0.23321 0.06100 Uiso 1.00
C95 C 0.07900 0.21708 0.21708 0.06100 Uiso 1.00
C96 C 0.03910 0.23341 0.23341 0.06100 Uiso 1.00
H97 H 0.07906 0.19587 0.19587 0.03800 Uiso 1.00
N98 N 0.65950 0.27501 0.77501 0.05600 Uiso 1.00
C99 C 0.61770 0.26679 0.76679 0.06100 Uiso 1.00
C100 C 0.57900 0.28292 0.78292 0.06100 Uiso 1.00
C101 C 0.53910 0.26659 0.76659 0.06100 Uiso 1.00
H102 H 0.57906 0.30413 0.80413 0.03800 Uiso 1.00
N103 N 0.15950 0.27501 0.27501 0.05600 Uiso 1.00
C104 C 0.11770 0.26679 0.26679 0.06100 Uiso 1.00
C105 C 0.07900 0.28292 0.28292 0.06100 Uiso 1.00
C106 C 0.03910 0.26659 0.26659 0.06100 Uiso 1.00
H107 H 0.07906 0.30413 0.30413 0.03800 Uiso 1.00
N108 N 0.34050 0.72499 0.77501 0.05600 Uiso 1.00
C109 C 0.38230 0.73321 0.76679 0.06100 Uiso 1.00
C110 C 0.42100 0.71708 0.78292 0.06100 Uiso 1.00
C111 C 0.46090 0.73341 0.76659 0.06100 Uiso 1.00
H112 H 0.42094 0.69587 0.80413 0.03800 Uiso 1.00
N113 N 0.34050 0.22499 0.27501 0.05600 Uiso 1.00
C114 C 0.38230 0.23321 0.26679 0.06100 Uiso 1.00
C115 C 0.42100 0.21708 0.28292 0.06100 Uiso 1.00
C116 C 0.46090 0.23341 0.26659 0.06100 Uiso 1.00
H117 H 0.42094 0.19587 0.30413 0.03800 Uiso 1.00
N118 N 0.84050 0.72499 0.27501 0.05600 Uiso 1.00
C119 C 0.88230 0.73321 0.26679 0.06100 Uiso 1.00
C120 C 0.92100 0.71708 0.28292 0.06100 Uiso 1.00
C121 C 0.96090 0.73341 0.26659 0.06100 Uiso 1.00
H122 H 0.92094 0.69587 0.30413 0.03800 Uiso 1.00
N123 N 0.22499 0.34050 0.27501 0.05600 Uiso 1.00
C124 C 0.23321 0.38230 0.26679 0.06100 Uiso 1.00
C125 C 0.21708 0.42100 0.28292 0.06100 Uiso 1.00
C126 C 0.23341 0.46090 0.26659 0.06100 Uiso 1.00
H127 H 0.19587 0.42094 0.30413 0.03800 Uiso 1.00
N128 N 0.22499 0.84050 0.77501 0.05600 Uiso 1.00
C129 C 0.23321 0.88230 0.76679 0.06100 Uiso 1.00
C130 C 0.21708 0.92100 0.78292 0.06100 Uiso 1.00
C131 C 0.23341 0.96090 0.76659 0.06100 Uiso 1.00
H132 H 0.19587 0.92094 0.80413 0.03800 Uiso 1.00
N133 N 0.22499 0.65950 0.72499 0.05600 Uiso 1.00
C134 C 0.23321 0.61770 0.73321 0.06100 Uiso 1.00
C135 C 0.21708 0.57900 0.71708 0.06100 Uiso 1.00
C136 C 0.23341 0.53910 0.73341 0.06100 Uiso 1.00
H137 H 0.19587 0.57906 0.69587 0.03800 Uiso 1.00
N138 N 0.22499 0.15950 0.22499 0.05600 Uiso 1.00
C139 C 0.23321 0.11770 0.23321 0.06100 Uiso 1.00
C140 C 0.21708 0.07900 0.21708 0.06100 Uiso 1.00
C141 C 0.23341 0.03910 0.23341 0.06100 Uiso 1.00
H142 H 0.19587 0.07906 0.19587 0.03800 Uiso 1.00
N143 N 0.77501 0.65950 0.27501 0.05600 Uiso 1.00
C144 C 0.76679 0.61770 0.26679 0.06100 Uiso 1.00
C145 C 0.78292 0.57900 0.28292 0.06100 Uiso 1.00
C146 C 0.76659 0.53910 0.26659 0.06100 Uiso 1.00
H147 H 0.80413 0.57906 0.30413 0.03800 Uiso 1.00
N148 N 0.77501 0.15950 0.77501 0.05600 Uiso 1.00
C149 C 0.76679 0.11770 0.76679 0.06100 Uiso 1.00
C150 C 0.78292 0.07900 0.78292 0.06100 Uiso 1.00
C151 C 0.76659 0.03910 0.76659 0.06100 Uiso 1.00
H152 H 0.80413 0.07906 0.80413 0.03800 Uiso 1.00
N153 N 0.27501 0.15950 0.27501 0.05600 Uiso 1.00
C154 C 0.26679 0.11770 0.26679 0.06100 Uiso 1.00
C155 C 0.28292 0.07900 0.28292 0.06100 Uiso 1.00
C156 C 0.26659 0.03910 0.26659 0.06100 Uiso 1.00
H157 H 0.30413 0.07906 0.30413 0.03800 Uiso 1.00
N158 N 0.77501 0.34050 0.72499 0.05600 Uiso 1.00
C159 C 0.76679 0.38230 0.73321 0.06100 Uiso 1.00
C160 C 0.78292 0.42100 0.71708 0.06100 Uiso 1.00
C161 C 0.76659 0.46090 0.73341 0.06100 Uiso 1.00
H162 H 0.80413 0.42094 0.69587 0.03800 Uiso 1.00
N163 N 0.77501 0.84050 0.22499 0.05600 Uiso 1.00
C164 C 0.76679 0.88230 0.23321 0.06100 Uiso 1.00
C165 C 0.78292 0.92100 0.21708 0.06100 Uiso 1.00
C166 C 0.76659 0.96090 0.23341 0.06100 Uiso 1.00
H167 H 0.80413 0.92094 0.19587 0.03800 Uiso 1.00
N168 N 0.27501 0.34050 0.22499 0.05600 Uiso 1.00
C169 C 0.26679 0.38230 0.23321 0.06100 Uiso 1.00
C170 C 0.28292 0.42100 0.21708 0.06100 Uiso 1.00
C171 C 0.26659 0.46090 0.23341 0.06100 Uiso 1.00
H172 H 0.30413 0.42094 0.19587 0.03800 Uiso 1.00
N173 N 0.27501 0.22499 0.34050 0.05600 Uiso 1.00
C174 C 0.26679 0.23321 0.38230 0.06100 Uiso 1.00
C175 C 0.28292 0.21708 0.42100 0.06100 Uiso 1.00
C176 C 0.26659 0.23341 0.46090 0.06100 Uiso 1.00
H177 H 0.30413 0.19587 0.42094 0.03800 Uiso 1.00
N178 N 0.27501 0.72499 0.84050 0.05600 Uiso 1.00
C179 C 0.26679 0.73321 0.88230 0.06100 Uiso 1.00
C180 C 0.28292 0.71708 0.92100 0.06100 Uiso 1.00
C181 C 0.26659 0.73341 0.96090 0.06100 Uiso 1.00
H182 H 0.30413 0.69587 0.92094 0.03800 Uiso 1.00
N183 N 0.72499 0.22499 0.65950 0.05600 Uiso 1.00
C184 C 0.73321 0.23321 0.61770 0.06100 Uiso 1.00
C185 C 0.71708 0.21708 0.57900 0.06100 Uiso 1.00
C186 C 0.73341 0.23341 0.53910 0.06100 Uiso 1.00
H187 H 0.69587 0.19587 0.57906 0.03800 Uiso 1.00
N188 N 0.72499 0.72499 0.15950 0.05600 Uiso 1.00
C189 C 0.73321 0.73321 0.11770 0.06100 Uiso 1.00
C190 C 0.71708 0.71708 0.07900 0.06100 Uiso 1.00
C191 C 0.73341 0.73341 0.03910 0.06100 Uiso 1.00
H192 H 0.69587 0.69587 0.07906 0.03800 Uiso 1.00
N193 N 0.22499 0.22499 0.15950 0.05600 Uiso 1.00
C194 C 0.23321 0.23321 0.11770 0.06100 Uiso 1.00
C195 C 0.21708 0.21708 0.07900 0.06100 Uiso 1.00
C196 C 0.23341 0.23341 0.03910 0.06100 Uiso 1.00
H197 H 0.19587 0.19587 0.07906 0.03800 Uiso 1.00
N198 N 0.27501 0.77501 0.65950 0.05600 Uiso 1.00
C199 C 0.26679 0.76679 0.61770 0.06100 Uiso 1.00
C200 C 0.28292 0.78292 0.57900 0.06100 Uiso 1.00
C201 C 0.26659 0.76659 0.53910 0.06100 Uiso 1.00
H202 H 0.30413 0.80413 0.57906 0.03800 Uiso 1.00
N203 N 0.27501 0.27501 0.15950 0.05600 Uiso 1.00
C204 C 0.26679 0.26679 0.11770 0.06100 Uiso 1.00
C205 C 0.28292 0.28292 0.07900 0.06100 Uiso 1.00
C206 C 0.26659 0.26659 0.03910 0.06100 Uiso 1.00
H207 H 0.30413 0.30413 0.07906 0.03800 Uiso 1.00
N208 N 0.72499 0.77501 0.34050 0.05600 Uiso 1.00
C209 C 0.73321 0.76679 0.38230 0.06100 Uiso 1.00
C210 C 0.71708 0.78292 0.42100 0.06100 Uiso 1.00
C211 C 0.73341 0.76659 0.46090 0.06100 Uiso 1.00
H212 H 0.69587 0.80413 0.42094 0.03800 Uiso 1.00
N213 N 0.72499 0.27501 0.84050 0.05600 Uiso 1.00
C214 C 0.73321 0.26679 0.88230 0.06100 Uiso 1.00
C215 C 0.71708 0.28292 0.92100 0.06100 Uiso 1.00
C216 C 0.73341 0.26659 0.96090 0.06100 Uiso 1.00
H217 H 0.69587 0.30413 0.92094 0.03800 Uiso 1.00
N218 N 0.22499 0.27501 0.34050 0.05600 Uiso 1.00
C219 C 0.23321 0.26679 0.38230 0.06100 Uiso 1.00
C220 C 0.21708 0.28292 0.42100 0.06100 Uiso 1.00
C221 C 0.23341 0.26659 0.46090 0.06100 Uiso 1.00
H222 H 0.19587 0.30413 0.42094 0.03800 Uiso 1.00
N223 N 0.27501 0.34050 0.77501 0.05600 Uiso 1.00
C224 C 0.26679 0.38230 0.76679 0.06100 Uiso 1.00
C225 C 0.28292 0.42100 0.78292 0.06100 Uiso 1.00
C226 C 0.26659 0.46090 0.76659 0.06100 Uiso 1.00
H227 H 0.30413 0.42094 0.80413 0.03800 Uiso 1.00
N228 N 0.27501 0.84050 0.27501 0.05600 Uiso 1.00
C229 C 0.26679 0.88230 0.26679 0.06100 Uiso 1.00
C230 C 0.28292 0.92100 0.28292 0.06100 Uiso 1.00
C231 C 0.26659 0.96090 0.26659 0.06100 Uiso 1.00
H232 H 0.30413 0.92094 0.30413 0.03800 Uiso 1.00
N233 N 0.72499 0.65950 0.77501 0.05600 Uiso 1.00
C234 C 0.73321 0.61770 0.76679 0.06100 Uiso 1.00
C235 C 0.71708 0.57900 0.78292 0.06100 Uiso 1.00
C236 C 0.73341 0.53910 0.76659 0.06100 Uiso 1.00
H237 H 0.69587 0.57906 0.80413 0.03800 Uiso 1.00
N238 N 0.72499 0.15950 0.27501 0.05600 Uiso 1.00
C239 C 0.73321 0.11770 0.26679 0.06100 Uiso 1.00
C240 C 0.71708 0.07900 0.28292 0.06100 Uiso 1.00
C241 C 0.73341 0.03910 0.26659 0.06100 Uiso 1.00
H242 H 0.69587 0.07906 0.30413 0.03800 Uiso 1.00
N243 N 0.22499 0.65950 0.27501 0.05600 Uiso 1.00
C244 C 0.23321 0.61770 0.26679 0.06100 Uiso 1.00
C245 C 0.21708 0.57900 0.28292 0.06100 Uiso 1.00
C246 C 0.23341 0.53910 0.26659 0.06100 Uiso 1.00
H247 H 0.19587 0.57906 0.30413 0.03800 Uiso 1.00
N248 N 0.27501 0.65950 0.22499 0.05600 Uiso 1.00
C249 C 0.26679 0.61770 0.23321 0.06100 Uiso 1.00
C250 C 0.28292 0.57900 0.21708 0.06100 Uiso 1.00
C251 C 0.26659 0.53910 0.23341 0.06100 Uiso 1.00
H252 H 0.30413 0.57906 0.19587 0.03800 Uiso 1.00
N253 N 0.27501 0.15950 0.72499 0.05600 Uiso 1.00
C254 C 0.26679 0.11770 0.73321 0.06100 Uiso 1.00
C255 C 0.28292 0.07900 0.71708 0.06100 Uiso 1.00
C256 C 0.26659 0.03910 0.73341 0.06100 Uiso 1.00
H257 H 0.30413 0.07906 0.69587 0.03800 Uiso 1.00
N258 N 0.72499 0.34050 0.22499 0.05600 Uiso 1.00
C259 C 0.73321 0.38230 0.23321 0.06100 Uiso 1.00
C260 C 0.71708 0.42100 0.21708 0.06100 Uiso 1.00
C261 C 0.73341 0.46090 0.23341 0.06100 Uiso 1.00
H262 H 0.69587 0.42094 0.19587 0.03800 Uiso 1.00
N263 N 0.72499 0.84050 0.72499 0.05600 Uiso 1.00
C264 C 0.73321 0.88230 0.73321 0.06100 Uiso 1.00
C265 C 0.71708 0.92100 0.71708 0.06100 Uiso 1.00
C266 C 0.73341 0.96090 0.73341 0.06100 Uiso 1.00
H267 H 0.69587 0.92094 0.69587 0.03800 Uiso 1.00
N268 N 0.22499 0.84050 0.22499 0.05600 Uiso 1.00
C269 C 0.23321 0.88230 0.23321 0.06100 Uiso 1.00
C270 C 0.21708 0.92100 0.21708 0.06100 Uiso 1.00
C271 C 0.23341 0.96090 0.23341 0.06100 Uiso 1.00
H272 H 0.19587 0.92094 0.19587 0.03800 Uiso 1.00
N273 N 0.34050 0.22499 0.72499 0.05600 Uiso 1.00
C274 C 0.38230 0.23321 0.73321 0.06100 Uiso 1.00
C275 C 0.42100 0.21708 0.71708 0.06100 Uiso 1.00
C276 C 0.46090 0.23341 0.73341 0.06100 Uiso 1.00
H277 H 0.42094 0.19587 0.69587 0.03800 Uiso 1.00
N278 N 0.84050 0.22499 0.22499 0.05600 Uiso 1.00
C279 C 0.88230 0.23321 0.23321 0.06100 Uiso 1.00
C280 C 0.92100 0.21708 0.21708 0.06100 Uiso 1.00
C281 C 0.96090 0.23341 0.23341 0.06100 Uiso 1.00
H282 H 0.92094 0.19587 0.19587 0.03800 Uiso 1.00
N283 N 0.65950 0.22499 0.27501 0.05600 Uiso 1.00
C284 C 0.61770 0.23321 0.26679 0.06100 Uiso 1.00
C285 C 0.57900 0.21708 0.28292 0.06100 Uiso 1.00
C286 C 0.53910 0.23341 0.26659 0.06100 Uiso 1.00
H287 H 0.57906 0.19587 0.30413 0.03800 Uiso 1.00
N288 N 0.15950 0.22499 0.77501 0.05600 Uiso 1.00
C289 C 0.11770 0.23321 0.76679 0.06100 Uiso 1.00
C290 C 0.07900 0.21708 0.78292 0.06100 Uiso 1.00
C291 C 0.03910 0.23341 0.76659 0.06100 Uiso 1.00
H292 H 0.07906 0.19587 0.80413 0.03800 Uiso 1.00
N293 N 0.65950 0.77501 0.72499 0.05600 Uiso 1.00
C294 C 0.61770 0.76679 0.73321 0.06100 Uiso 1.00
C295 C 0.57900 0.78292 0.71708 0.06100 Uiso 1.00
C296 C 0.53910 0.76659 0.73341 0.06100 Uiso 1.00
H297 H 0.57906 0.80413 0.69587 0.03800 Uiso 1.00
N298 N 0.65950 0.27501 0.22499 0.05600 Uiso 1.00
C299 C 0.61770 0.26679 0.23321 0.06100 Uiso 1.00
C300 C 0.57900 0.28292 0.21708 0.06100 Uiso 1.00
C301 C 0.53910 0.26659 0.23341 0.06100 Uiso 1.00
H302 H 0.57906 0.30413 0.19587 0.03800 Uiso 1.00
N303 N 0.15950 0.77501 0.22499 0.05600 Uiso 1.00
C304 C 0.11770 0.76679 0.23321 0.06100 Uiso 1.00
C305 C 0.07900 0.78292 0.21708 0.06100 Uiso 1.00
C306 C 0.03910 0.76659 0.23341 0.06100 Uiso 1.00
H307 H 0.07906 0.80413 0.19587 0.03800 Uiso 1.00
N308 N 0.34050 0.77501 0.27501 0.05600 Uiso 1.00
C309 C 0.38230 0.76679 0.26679 0.06100 Uiso 1.00
C310 C 0.42100 0.78292 0.28292 0.06100 Uiso 1.00
C311 C 0.46090 0.76659 0.26659 0.06100 Uiso 1.00
H312 H 0.42094 0.80413 0.30413 0.03800 Uiso 1.00
N313 N 0.84050 0.77501 0.77501 0.05600 Uiso 1.00
C314 C 0.88230 0.76679 0.76679 0.06100 Uiso 1.00
C315 C 0.92100 0.78292 0.78292 0.06100 Uiso 1.00
C316 C 0.96090 0.76659 0.76659 0.06100 Uiso 1.00
H317 H 0.92094 0.80413 0.80413 0.03800 Uiso 1.00
N318 N 0.84050 0.27501 0.27501 0.05600 Uiso 1.00
C319 C 0.88230 0.26679 0.26679 0.06100 Uiso 1.00
C320 C 0.92100 0.28292 0.28292 0.06100 Uiso 1.00
C321 C 0.96090 0.26659 0.26659 0.06100 Uiso 1.00
H322 H 0.92094 0.30413 0.30413 0.03800 Uiso 1.00
N323 N 0.22499 0.27501 0.65950 0.05600 Uiso 1.00
C324 C 0.23321 0.26679 0.61770 0.06100 Uiso 1.00
C325 C 0.21708 0.28292 0.57900 0.06100 Uiso 1.00
C326 C 0.23341 0.26659 0.53910 0.06100 Uiso 1.00
H327 H 0.19587 0.30413 0.57906 0.03800 Uiso 1.00
N328 N 0.22499 0.77501 0.15950 0.05600 Uiso 1.00
C329 C 0.23321 0.76679 0.11770 0.06100 Uiso 1.00
C330 C 0.21708 0.78292 0.07900 0.06100 Uiso 1.00
C331 C 0.23341 0.76659 0.03910 0.06100 Uiso 1.00
H332 H 0.19587 0.80413 0.07906 0.03800 Uiso 1.00
N333 N 0.22499 0.72499 0.34050 0.05600 Uiso 1.00
C334 C 0.23321 0.73321 0.38230 0.06100 Uiso 1.00
C335 C 0.21708 0.71708 0.42100 0.06100 Uiso 1.00
C336 C 0.23341 0.73341 0.46090 0.06100 Uiso 1.00
H337 H 0.19587 0.69587 0.42094 0.03800 Uiso 1.00
N338 N 0.22499 0.22499 0.84050 0.05600 Uiso 1.00
C339 C 0.23321 0.23321 0.88230 0.06100 Uiso 1.00
C340 C 0.21708 0.21708 0.92100 0.06100 Uiso 1.00
C341 C 0.23341 0.23341 0.96090 0.06100 Uiso 1.00
H342 H 0.19587 0.19587 0.92094 0.03800 Uiso 1.00
N343 N 0.77501 0.27501 0.34050 0.05600 Uiso 1.00
C344 C 0.76679 0.26679 0.38230 0.06100 Uiso 1.00
C345 C 0.78292 0.28292 0.42100 0.06100 Uiso 1.00
C346 C 0.76659 0.26659 0.46090 0.06100 Uiso 1.00
H347 H 0.80413 0.30413 0.42094 0.03800 Uiso 1.00
N348 N 0.77501 0.77501 0.84050 0.05600 Uiso 1.00
C349 C 0.76679 0.76679 0.88230 0.06100 Uiso 1.00
C350 C 0.78292 0.78292 0.92100 0.06100 Uiso 1.00
C351 C 0.76659 0.76659 0.96090 0.06100 Uiso 1.00
H352 H 0.80413 0.80413 0.92094 0.03800 Uiso 1.00
N353 N 0.27501 0.27501 0.84050 0.05600 Uiso 1.00
C354 C 0.26679 0.26679 0.88230 0.06100 Uiso 1.00
C355 C 0.28292 0.28292 0.92100 0.06100 Uiso 1.00
C356 C 0.26659 0.26659 0.96090 0.06100 Uiso 1.00
H357 H 0.30413 0.30413 0.92094 0.03800 Uiso 1.00
N358 N 0.77501 0.72499 0.65950 0.05600 Uiso 1.00
C359 C 0.76679 0.73321 0.61770 0.06100 Uiso 1.00
C360 C 0.78292 0.71708 0.57900 0.06100 Uiso 1.00
C361 C 0.76659 0.73341 0.53910 0.06100 Uiso 1.00
H362 H 0.80413 0.69587 0.57906 0.03800 Uiso 1.00
N363 N 0.77501 0.22499 0.15950 0.05600 Uiso 1.00
C364 C 0.76679 0.23321 0.11770 0.06100 Uiso 1.00
C365 C 0.78292 0.21708 0.07900 0.06100 Uiso 1.00
C366 C 0.76659 0.23341 0.03910 0.06100 Uiso 1.00
H367 H 0.80413 0.19587 0.07906 0.03800 Uiso 1.00
N368 N 0.27501 0.22499 0.65950 0.05600 Uiso 1.00
C369 C 0.26679 0.23321 0.61770 0.06100 Uiso 1.00
C370 C 0.28292 0.21708 0.57900 0.06100 Uiso 1.00
C371 C 0.26659 0.23341 0.53910 0.06100 Uiso 1.00
H372 H 0.30413 0.19587 0.57906 0.03800 Uiso 1.00
N373 N 0.65950 0.72499 0.77501 0.05600 Uiso 1.00
C374 C 0.61770 0.73321 0.76679 0.06100 Uiso 1.00
C375 C 0.57900 0.71708 0.78292 0.06100 Uiso 1.00
C376 C 0.53910 0.73341 0.76659 0.06100 Uiso 1.00
H377 H 0.57906 0.69587 0.80413 0.03800 Uiso 1.00
N378 N 0.15950 0.72499 0.27501 0.05600 Uiso 1.00
C379 C 0.11770 0.73321 0.26679 0.06100 Uiso 1.00
C380 C 0.07900 0.71708 0.28292 0.06100 Uiso 1.00
C381 C 0.03910 0.73341 0.26659 0.06100 Uiso 1.00
H382 H 0.07906 0.69587 0.30413 0.03800 Uiso 1.00
N383 N 0.34050 0.27501 0.77501 0.05600 Uiso 1.00
C384 C 0.38230 0.26679 0.76679 0.06100 Uiso 1.00
C385 C 0.42100 0.28292 0.78292 0.06100 Uiso 1.00
C386 C 0.46090 0.26659 0.76659 0.06100 Uiso 1.00
H387 H 0.42094 0.30413 0.80413 0.03800 Uiso 1.00
N388 N 0.34050 0.72499 0.22499 0.05600 Uiso 1.00
C389 C 0.38230 0.73321 0.23321 0.06100 Uiso 1.00
C390 C 0.42100 0.71708 0.21708 0.06100 Uiso 1.00
C391 C 0.46090 0.73341 0.23341 0.06100 Uiso 1.00
H392 H 0.42094 0.69587 0.19587 0.03800 Uiso 1.00
N393 N 0.84050 0.72499 0.72499 0.05600 Uiso 1.00
C394 C 0.88230 0.73321 0.73321 0.06100 Uiso 1.00
C395 C 0.92100 0.71708 0.71708 0.06100 Uiso 1.00
C396 C 0.96090 0.73341 0.73341 0.06100 Uiso 1.00
H397 H 0.92094 0.69587 0.69587 0.03800 Uiso 1.00
N398 N 0.15950 0.27501 0.72499 0.05600 Uiso 1.00
C399 C 0.11770 0.26679 0.73321 0.06100 Uiso 1.00
C400 C 0.07900 0.28292 0.71708 0.06100 Uiso 1.00
C401 C 0.03910 0.26659 0.73341 0.06100 Uiso 1.00
H402 H 0.07906 0.30413 0.69587 0.03800 Uiso 1.00
N403 N 0.77501 0.65950 0.72499 0.05600 Uiso 1.00
C404 C 0.76679 0.61770 0.73321 0.06100 Uiso 1.00
C405 C 0.78292 0.57900 0.71708 0.06100 Uiso 1.00
C406 C 0.76659 0.53910 0.73341 0.06100 Uiso 1.00
H407 H 0.80413 0.57906 0.69587 0.03800 Uiso 1.00
N408 N 0.77501 0.15950 0.22499 0.05600 Uiso 1.00
C409 C 0.76679 0.11770 0.23321 0.06100 Uiso 1.00
C410 C 0.78292 0.07900 0.21708 0.06100 Uiso 1.00
C411 C 0.76659 0.03910 0.23341 0.06100 Uiso 1.00
H412 H 0.80413 0.07906 0.19587 0.03800 Uiso 1.00
N413 N 0.77501 0.34050 0.27501 0.05600 Uiso 1.00
C414 C 0.76679 0.38230 0.26679 0.06100 Uiso 1.00
C415 C 0.78292 0.42100 0.28292 0.06100 Uiso 1.00
C416 C 0.76659 0.46090 0.26659 0.06100 Uiso 1.00
H417 H 0.80413 0.42094 0.30413 0.03800 Uiso 1.00
N418 N 0.77501 0.84050 0.77501 0.05600 Uiso 1.00
C419 C 0.76679 0.88230 0.76679 0.06100 Uiso 1.00
C420 C 0.78292 0.92100 0.78292 0.06100 Uiso 1.00
C421 C 0.76659 0.96090 0.76659 0.06100 Uiso 1.00
H422 H 0.80413 0.92094 0.80413 0.03800 Uiso 1.00
N423 N 0.22499 0.34050 0.72499 0.05600 Uiso 1.00
C424 C 0.23321 0.38230 0.73321 0.06100 Uiso 1.00
C425 C 0.21708 0.42100 0.71708 0.06100 Uiso 1.00
C426 C 0.23341 0.46090 0.73341 0.06100 Uiso 1.00
H427 H 0.19587 0.42094 0.69587 0.03800 Uiso 1.00
N428 N 0.22499 0.15950 0.77501 0.05600 Uiso 1.00
C429 C 0.23321 0.11770 0.76679 0.06100 Uiso 1.00
C430 C 0.21708 0.07900 0.78292 0.06100 Uiso 1.00
C431 C 0.23341 0.03910 0.76659 0.06100 Uiso 1.00
H432 H 0.19587 0.07906 0.80413 0.03800 Uiso 1.00
N433 N 0.72499 0.77501 0.65950 0.05600 Uiso 1.00
C434 C 0.73321 0.76679 0.61770 0.06100 Uiso 1.00
C435 C 0.71708 0.78292 0.57900 0.06100 Uiso 1.00
C436 C 0.73341 0.76659 0.53910 0.06100 Uiso 1.00
H437 H 0.69587 0.80413 0.57906 0.03800 Uiso 1.00
N438 N 0.72499 0.27501 0.15950 0.05600 Uiso 1.00
C439 C 0.73321 0.26679 0.11770 0.06100 Uiso 1.00
C440 C 0.71708 0.28292 0.07900 0.06100 Uiso 1.00
C441 C 0.73341 0.26659 0.03910 0.06100 Uiso 1.00
H442 H 0.69587 0.30413 0.07906 0.03800 Uiso 1.00
N443 N 0.27501 0.77501 0.34050 0.05600 Uiso 1.00
C444 C 0.26679 0.76679 0.38230 0.06100 Uiso 1.00
C445 C 0.28292 0.78292 0.42100 0.06100 Uiso 1.00
C446 C 0.26659 0.76659 0.46090 0.06100 Uiso 1.00
H447 H 0.30413 0.80413 0.42094 0.03800 Uiso 1.00
N448 N 0.72499 0.22499 0.34050 0.05600 Uiso 1.00
C449 C 0.73321 0.23321 0.38230 0.06100 Uiso 1.00
C450 C 0.71708 0.21708 0.42100 0.06100 Uiso 1.00
C451 C 0.73341 0.23341 0.46090 0.06100 Uiso 1.00
H452 H 0.69587 0.19587 0.42094 0.03800 Uiso 1.00
N453 N 0.72499 0.72499 0.84050 0.05600 Uiso 1.00
C454 C 0.73321 0.73321 0.88230 0.06100 Uiso 1.00
C455 C 0.71708 0.71708 0.92100 0.06100 Uiso 1.00
C456 C 0.73341 0.73341 0.96090 0.06100 Uiso 1.00
H457 H 0.69587 0.69587 0.92094 0.03800 Uiso 1.00
N458 N 0.27501 0.72499 0.15950 0.05600 Uiso 1.00
C459 C 0.26679 0.73321 0.11770 0.06100 Uiso 1.00
C460 C 0.28292 0.71708 0.07900 0.06100 Uiso 1.00
C461 C 0.26659 0.73341 0.03910 0.06100 Uiso 1.00
H462 H 0.30413 0.69587 0.07906 0.03800 Uiso 1.00
N463 N 0.72499 0.65950 0.22499 0.05600 Uiso 1.00
C464 C 0.73321 0.61770 0.23321 0.06100 Uiso 1.00
C465 C 0.71708 0.57900 0.21708 0.06100 Uiso 1.00
C466 C 0.73341 0.53910 0.23341 0.06100 Uiso 1.00
H467 H 0.69587 0.57906 0.19587 0.03800 Uiso 1.00
N468 N 0.72499 0.15950 0.72499 0.05600 Uiso 1.00
C469 C 0.73321 0.11770 0.73321 0.06100 Uiso 1.00
C470 C 0.71708 0.07900 0.71708 0.06100 Uiso 1.00
C471 C 0.73341 0.03910 0.73341 0.06100 Uiso 1.00
H472 H 0.69587 0.07906 0.69587 0.03800 Uiso 1.00
N473 N 0.27501 0.84050 0.72499 0.05600 Uiso 1.00
C474 C 0.26679 0.88230 0.73321 0.06100 Uiso 1.00
C475 C 0.28292 0.92100 0.71708 0.06100 Uiso 1.00
C476 C 0.26659 0.96090 0.73341 0.06100 Uiso 1.00
H477 H 0.30413 0.92094 0.69587 0.03800 Uiso 1.00
N478 N 0.72499 0.34050 0.77501 0.05600 Uiso 1.00
C479 C 0.73321 0.38230 0.76679 0.06100 Uiso 1.00
C480 C 0.71708 0.42100 0.78292 0.06100 Uiso 1.00
C481 C 0.73341 0.46090 0.76659 0.06100 Uiso 1.00
H482 H 0.69587 0.42094 0.80413 0.03800 Uiso 1.00
N483 N 0.72499 0.84050 0.27501 0.05600 Uiso 1.00
C484 C 0.73321 0.88230 0.26679 0.06100 Uiso 1.00
C485 C 0.71708 0.92100 0.28292 0.06100 Uiso 1.00
C486 C 0.73341 0.96090 0.26659 0.06100 Uiso 1.00
H487 H 0.69587 0.92094 0.30413 0.03800 Uiso 1.00
N488 N 0.27501 0.65950 0.77501 0.05600 Uiso 1.00
C489 C 0.26679 0.61770 0.76679 0.06100 Uiso 1.00
C490 C 0.28292 0.57900 0.78292 0.06100 Uiso 1.00
C491 C 0.26659 0.53910 0.76659 0.06100 Uiso 1.00
H492 H 0.30413 0.57906 0.80413 0.03800 Uiso 1.00
N493 N 0.65950 0.77501 0.27501 0.05600 Uiso 1.00
C494 C 0.61770 0.76679 0.26679 0.06100 Uiso 1.00
C495 C 0.57900 0.78292 0.28292 0.06100 Uiso 1.00
C496 C 0.53910 0.76659 0.26659 0.06100 Uiso 1.00
H497 H 0.57906 0.80413 0.30413 0.03800 Uiso 1.00
N498 N 0.15950 0.77501 0.77501 0.05600 Uiso 1.00
C499 C 0.11770 0.76679 0.76679 0.06100 Uiso 1.00
C500 C 0.07900 0.78292 0.78292 0.06100 Uiso 1.00
C501 C 0.03910 0.76659 0.76659 0.06100 Uiso 1.00
H502 H 0.07906 0.80413 0.80413 0.03800 Uiso 1.00
N503 N 0.34050 0.77501 0.72499 0.05600 Uiso 1.00
C504 C 0.38230 0.76679 0.73321 0.06100 Uiso 1.00
C505 C 0.42100 0.78292 0.71708 0.06100 Uiso 1.00
C506 C 0.46090 0.76659 0.73341 0.06100 Uiso 1.00
H507 H 0.42094 0.80413 0.69587 0.03800 Uiso 1.00
N508 N 0.84050 0.77501 0.22499 0.05600 Uiso 1.00
C509 C 0.88230 0.76679 0.23321 0.06100 Uiso 1.00
C510 C 0.92100 0.78292 0.21708 0.06100 Uiso 1.00
C511 C 0.96090 0.76659 0.23341 0.06100 Uiso 1.00
H512 H 0.92094 0.80413 0.19587 0.03800 Uiso 1.00
N513 N 0.84050 0.22499 0.77501 0.05600 Uiso 1.00
C514 C 0.88230 0.23321 0.76679 0.06100 Uiso 1.00
C515 C 0.92100 0.21708 0.78292 0.06100 Uiso 1.00
C516 C 0.96090 0.23341 0.76659 0.06100 Uiso 1.00
H517 H 0.92094 0.19587 0.80413 0.03800 Uiso 1.00
N518 N 0.65950 0.22499 0.72499 0.05600 Uiso 1.00
C519 C 0.61770 0.23321 0.73321 0.06100 Uiso 1.00
C520 C 0.57900 0.21708 0.71708 0.06100 Uiso 1.00
C521 C 0.53910 0.23341 0.73341 0.06100 Uiso 1.00
H522 H 0.57906 0.19587 0.69587 0.03800 Uiso 1.00
N523 N 0.77501 0.72499 0.34050 0.05600 Uiso 1.00
C524 C 0.76679 0.73321 0.38230 0.06100 Uiso 1.00
C525 C 0.78292 0.71708 0.42100 0.06100 Uiso 1.00
C526 C 0.76659 0.73341 0.46090 0.06100 Uiso 1.00
H527 H 0.80413 0.69587 0.42094 0.03800 Uiso 1.00
N528 N 0.77501 0.22499 0.84050 0.05600 Uiso 1.00
C529 C 0.76679 0.23321 0.88230 0.06100 Uiso 1.00
C530 C 0.78292 0.21708 0.92100 0.06100 Uiso 1.00
C531 C 0.76659 0.23341 0.96090 0.06100 Uiso 1.00
H532 H 0.80413 0.19587 0.92094 0.03800 Uiso 1.00
N533 N 0.77501 0.27501 0.65950 0.05600 Uiso 1.00
C534 C 0.76679 0.26679 0.61770 0.06100 Uiso 1.00
C535 C 0.78292 0.28292 0.57900 0.06100 Uiso 1.00
C536 C 0.76659 0.26659 0.53910 0.06100 Uiso 1.00
H537 H 0.80413 0.30413 0.57906 0.03800 Uiso 1.00
N538 N 0.77501 0.77501 0.15950 0.05600 Uiso 1.00
C539 C 0.76679 0.76679 0.11770 0.06100 Uiso 1.00
C540 C 0.78292 0.78292 0.07900 0.06100 Uiso 1.00
C541 C 0.76659 0.76659 0.03910 0.06100 Uiso 1.00
H542 H 0.80413 0.80413 0.07906 0.03800 Uiso 1.00
N543 N 0.22499 0.72499 0.65950 0.05600 Uiso 1.00
C544 C 0.23321 0.73321 0.61770 0.06100 Uiso 1.00
C545 C 0.21708 0.71708 0.57900 0.06100 Uiso 1.00
C546 C 0.23341 0.73341 0.53910 0.06100 Uiso 1.00
H547 H 0.19587 0.69587 0.57906 0.03800 Uiso 1.00
N548 N 0.22499 0.77501 0.84050 0.05600 Uiso 1.00
C549 C 0.23321 0.76679 0.88230 0.06100 Uiso 1.00
C550 C 0.21708 0.78292 0.92100 0.06100 Uiso 1.00
C551 C 0.23341 0.76659 0.96090 0.06100 Uiso 1.00
H552 H 0.19587 0.80413 0.92094 0.03800 Uiso 1.00
N553 N 0.31570 0.25000 0.25000 0.05600 Uiso 1.00
N554 N 0.81570 0.25000 0.75000 0.05600 Uiso 1.00
N555 N 0.68430 0.75000 0.25000 0.05600 Uiso 1.00
N556 N 0.18430 0.75000 0.75000 0.05600 Uiso 1.00
N557 N 0.18430 0.25000 0.25000 0.05600 Uiso 1.00
N558 N 0.68430 0.25000 0.75000 0.05600 Uiso 1.00
N559 N 0.31570 0.75000 0.75000 0.05600 Uiso 1.00
N560 N 0.81570 0.75000 0.25000 0.05600 Uiso 1.00
N561 N 0.25000 0.31570 0.25000 0.05600 Uiso 1.00
N562 N 0.25000 0.81570 0.75000 0.05600 Uiso 1.00
N563 N 0.25000 0.68430 0.75000 0.05600 Uiso 1.00
N564 N 0.25000 0.18430 0.25000 0.05600 Uiso 1.00
N565 N 0.75000 0.68430 0.25000 0.05600 Uiso 1.00
N566 N 0.75000 0.18430 0.75000 0.05600 Uiso 1.00
N567 N 0.75000 0.31570 0.75000 0.05600 Uiso 1.00
N568 N 0.75000 0.81570 0.25000 0.05600 Uiso 1.00
N569 N 0.25000 0.25000 0.31570 0.05600 Uiso 1.00
N570 N 0.25000 0.75000 0.81570 0.05600 Uiso 1.00
N571 N 0.75000 0.25000 0.68430 0.05600 Uiso 1.00
N572 N 0.75000 0.75000 0.18430 0.05600 Uiso 1.00
N573 N 0.25000 0.25000 0.18430 0.05600 Uiso 1.00
N574 N 0.25000 0.75000 0.68430 0.05600 Uiso 1.00
N575 N 0.75000 0.75000 0.31570 0.05600 Uiso 1.00
N576 N 0.75000 0.25000 0.81570 0.05600 Uiso 1.00
N577 N 0.25000 0.31570 0.75000 0.05600 Uiso 1.00
N578 N 0.25000 0.81570 0.25000 0.05600 Uiso 1.00
N579 N 0.75000 0.68430 0.75000 0.05600 Uiso 1.00
N580 N 0.75000 0.18430 0.25000 0.05600 Uiso 1.00
N581 N 0.25000 0.68430 0.25000 0.05600 Uiso 1.00
N582 N 0.25000 0.18430 0.75000 0.05600 Uiso 1.00
N583 N 0.75000 0.31570 0.25000 0.05600 Uiso 1.00
N584 N 0.75000 0.81570 0.75000 0.05600 Uiso 1.00
N585 N 0.31570 0.25000 0.75000 0.05600 Uiso 1.00
N586 N 0.81570 0.25000 0.25000 0.05600 Uiso 1.00
N587 N 0.68430 0.25000 0.25000 0.05600 Uiso 1.00
N588 N 0.18430 0.25000 0.75000 0.05600 Uiso 1.00
N589 N 0.68430 0.75000 0.75000 0.05600 Uiso 1.00
N590 N 0.18430 0.75000 0.25000 0.05600 Uiso 1.00
N591 N 0.31570 0.75000 0.25000 0.05600 Uiso 1.00
N592 N 0.81570 0.75000 0.75000 0.05600 Uiso 1.00
N593 N 0.25000 0.25000 0.68430 0.05600 Uiso 1.00
N594 N 0.25000 0.75000 0.18430 0.05600 Uiso 1.00
N595 N 0.25000 0.75000 0.31570 0.05600 Uiso 1.00
N596 N 0.25000 0.25000 0.81570 0.05600 Uiso 1.00
N597 N 0.75000 0.25000 0.31570 0.05600 Uiso 1.00
N598 N 0.75000 0.75000 0.81570 0.05600 Uiso 1.00
N599 N 0.75000 0.75000 0.68430 0.05600 Uiso 1.00
N600 N 0.75000 0.25000 0.18430 0.05600 Uiso 1.00
O601 O 0.50000 0.28282 0.21718 0.06100 Uiso 1.00
O602 O 0.00000 0.28282 0.71718 0.06100 Uiso 1.00
O603 O 0.50000 0.71718 0.21718 0.06100 Uiso 1.00
O604 O 0.00000 0.71718 0.71718 0.06100 Uiso 1.00
O605 O 0.50000 0.28282 0.78282 0.06100 Uiso 1.00
O606 O 0.00000 0.28282 0.28282 0.06100 Uiso 1.00
O607 O 0.50000 0.71718 0.78282 0.06100 Uiso 1.00
O608 O 0.00000 0.71718 0.28282 0.06100 Uiso 1.00
O609 O 0.21718 0.50000 0.28282 0.06100 Uiso 1.00
O610 O 0.21718 0.00000 0.78282 0.06100 Uiso 1.00
O611 O 0.21718 0.50000 0.71718 0.06100 Uiso 1.00
O612 O 0.21718 0.00000 0.21718 0.06100 Uiso 1.00
O613 O 0.78282 0.50000 0.28282 0.06100 Uiso 1.00
O614 O 0.78282 0.00000 0.78282 0.06100 Uiso 1.00
O615 O 0.78282 0.50000 0.71718 0.06100 Uiso 1.00
O616 O 0.78282 0.00000 0.21718 0.06100 Uiso 1.00
O617 O 0.28282 0.21718 0.50000 0.06100 Uiso 1.00
O618 O 0.28282 0.71718 0.00000 0.06100 Uiso 1.00
O619 O 0.71718 0.21718 0.50000 0.06100 Uiso 1.00
O620 O 0.71718 0.71718 0.00000 0.06100 Uiso 1.00
O621 O 0.28282 0.78282 0.50000 0.06100 Uiso 1.00
O622 O 0.28282 0.28282 0.00000 0.06100 Uiso 1.00
O623 O 0.71718 0.78282 0.50000 0.06100 Uiso 1.00
O624 O 0.71718 0.28282 0.00000 0.06100 Uiso 1.00
O625 O 0.28282 0.50000 0.78282 0.06100 Uiso 1.00
O626 O 0.28282 0.00000 0.28282 0.06100 Uiso 1.00
O627 O 0.71718 0.50000 0.78282 0.06100 Uiso 1.00
O628 O 0.71718 0.00000 0.28282 0.06100 Uiso 1.00
O629 O 0.28282 0.50000 0.21718 0.06100 Uiso 1.00
O630 O 0.28282 0.00000 0.71718 0.06100 Uiso 1.00
O631 O 0.71718 0.50000 0.21718 0.06100 Uiso 1.00
O632 O 0.71718 0.00000 0.71718 0.06100 Uiso 1.00
O633 O 0.50000 0.21718 0.71718 0.06100 Uiso 1.00
O634 O 0.00000 0.21718 0.21718 0.06100 Uiso 1.00
O635 O 0.50000 0.21718 0.28282 0.06100 Uiso 1.00
O636 O 0.00000 0.21718 0.78282 0.06100 Uiso 1.00
O637 O 0.50000 0.78282 0.71718 0.06100 Uiso 1.00
O638 O 0.00000 0.78282 0.21718 0.06100 Uiso 1.00
O639 O 0.50000 0.78282 0.28282 0.06100 Uiso 1.00
O640 O 0.00000 0.78282 0.78282 0.06100 Uiso 1.00
O641 O 0.21718 0.28282 0.50000 0.06100 Uiso 1.00
O642 O 0.21718 0.78282 0.00000 0.06100 Uiso 1.00
O643 O 0.21718 0.71718 0.50000 0.06100 Uiso 1.00
O644 O 0.21718 0.21718 0.00000 0.06100 Uiso 1.00
O645 O 0.78282 0.28282 0.50000 0.06100 Uiso 1.00
O646 O 0.78282 0.78282 0.00000 0.06100 Uiso 1.00
O647 O 0.78282 0.71718 0.50000 0.06100 Uiso 1.00
O648 O 0.78282 0.21718 0.00000 0.06100 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Zn1 O2 1.580 . S
Zn1 N73 1.914 . S
Zn1 N168 1.914 . S
Zn1 N203 1.914 . S
Zn3 O4 1.580 . S
Zn3 N83 1.914 . S
Zn3 N463 1.914 . S
Zn3 N188 1.914 . S
Zn5 O6 1.580 . S
Zn5 N138 1.914 . S
Zn5 N193 1.914 . S
Zn5 N93 1.914 . S
Zn7 O8 1.580 . S
Zn7 N98 1.914 . S
Zn7 N478 1.914 . S
Zn7 N213 1.914 . S
Zn9 O10 1.580 . S
Zn9 N123 1.914 . S
Zn9 N218 1.914 . S
Zn9 N103 1.914 . S
Zn11 O12 1.580 . S
Zn11 N108 1.914 . S
Zn11 N488 1.914 . S
Zn11 N178 1.914 . S
Zn13 O14 1.580 . S
Zn13 N173 1.914 . S
Zn13 N113 1.914 . S
Zn13 N153 1.914 . S
Zn15 O16 1.580 . S
Zn15 N128 1.914 . S
Zn15 N548 1.914 . S
Zn15 N498 1.914 . S
Zn17 O18 1.580 . S
Zn17 N133 1.914 . S
Zn17 N543 1.914 . S
Zn17 N88 1.914 . S
Zn19 O20 1.580 . S
Zn19 N143 1.914 . S
Zn19 N523 1.914 . S
Zn19 N118 1.914 . S
Zn21 O22 1.580 . S
Zn21 N148 1.914 . S
Zn21 N528 1.914 . S
Zn21 N513 1.914 . S
Zn23 O24 1.580 . S
Zn23 N158 1.914 . S
Zn23 N533 1.914 . S
Zn23 N78 1.914 . S
Zn25 O26 1.580 . S
Zn25 N163 1.914 . S
Zn25 N538 1.914 . S
Zn25 N508 1.914 . S
Zn27 O28 1.580 . S
Zn27 N183 1.914 . S
Zn27 N518 1.914 . S
Zn27 N468 1.914 . S
Zn29 O30 1.580 . S
Zn29 N198 1.914 . S
Zn29 N503 1.914 . S
Zn29 N473 1.914 . S
Zn31 O32 1.580 . S
Zn31 N208 1.914 . S
Zn31 N493 1.914 . S
Zn31 N483 1.914 . S
Zn33 O34 1.580 . S
Zn33 N223 1.914 . S
Zn33 N383 1.914 . S
Zn33 N353 1.914 . S
Zn35 O36 1.580 . S
Zn35 N233 1.914 . S
Zn35 N373 1.914 . S
Zn35 N453 1.914 . S
Zn37 O38 1.580 . S
Zn37 N283 1.914 . S
Zn37 N448 1.914 . S
Zn37 N238 1.914 . S
Zn39 O40 1.580 . S
Zn39 N333 1.914 . S
Zn39 N243 1.914 . S
Zn39 N378 1.914 . S
Zn41 O42 1.580 . S
Zn41 N248 1.914 . S
Zn41 N388 1.914 . S
Zn41 N458 1.914 . S
Zn43 O44 1.580 . S
Zn43 N258 1.914 . S
Zn43 N298 1.914 . S
Zn43 N438 1.914 . S
Zn45 O46 1.580 . S
Zn45 N328 1.914 . S
Zn45 N268 1.914 . S
Zn45 N303 1.914 . S
Zn47 O48 1.580 . S
Zn47 N273 1.914 . S
Zn47 N368 1.914 . S
Zn47 N253 1.914 . S
Zn49 O50 1.580 . S
Zn49 N338 1.914 . S
Zn49 N428 1.914 . S
Zn49 N288 1.914 . S
Zn51 O52 1.580 . S
Zn51 N293 1.914 . S
Zn51 N433 1.914 . S
Zn51 N263 1.914 . S
Zn53 O54 1.580 . S
Zn53 N323 1.914 . S
Zn53 N423 1.914 . S
Zn53 N398 1.914 . S
Zn55 O56 1.580 . S
Zn55 N308 1.914 . S
Zn55 N443 1.914 . S
Zn55 N228 1.914 . S
Zn57 O58 1.580 . S
Zn57 N343 1.914 . S
Zn57 N413 1.914 . S
Zn57 N318 1.914 . S
Zn59 O60 1.580 . S
Zn59 N348 1.914 . S
Zn59 N418 1.914 . S
Zn59 N313 1.914 . S
Zn61 O62 1.580 . S
Zn61 N358 1.914 . S
Zn61 N403 1.914 . S
Zn61 N393 1.914 . S
Zn63 O64 1.580 . S
Zn63 N363 1.914 . S
Zn63 N408 1.914 . S
Zn63 N278 1.914 . S
Zn65 N553 2.038 . S
Zn65 N561 2.038 . S
Zn65 N569 2.038 . S
Zn65 N564 2.038 . S
Zn65 N573 2.038 . S
Zn65 N557 2.038 . S
Zn66 N555 2.038 . S
Zn66 N565 2.038 . S
Zn66 N575 2.038 . S
Zn66 N568 2.038 . S
Zn66 N572 2.038 . S
Zn66 N560 2.038 . S
Zn67 N558 2.038 . S
Zn67 N567 2.038 . S
Zn67 N571 2.038 . S
Zn67 N566 2.038 . S
Zn67 N576 2.038 . S
Zn67 N554 2.038 . S
Zn68 N559 2.038 . S
Zn68 N563 2.038 . S
Zn68 N574 2.038 . S
Zn68 N562 2.038 . S
Zn68 N570 2.038 . S
Zn68 N556 2.038 . S
Zn69 N577 2.038 . S
Zn69 N585 2.038 . S
Zn69 N593 2.038 . S
Zn69 N588 2.038 . S
Zn69 N596 2.038 . S
Zn69 N582 2.038 . S
Zn70 N579 2.038 . S
Zn70 N589 2.038 . S
Zn70 N599 2.038 . S
Zn70 N592 2.038 . S
Zn70 N598 2.038 . S
Zn70 N584 2.038 . S
Zn71 N583 2.038 . S
Zn71 N587 2.038 . S
Zn71 N597 2.038 . S
Zn71 N586 2.038 . S
Zn71 N600 2.038 . S
Zn71 N580 2.038 . S
Zn72 N581 2.038 . S
Zn72 N591 2.038 . S
Zn72 N595 2.038 . S
Zn72 N590 2.038 . S
Zn72 N594 2.038 . S
Zn72 N578 2.038 . S
N73 C74 1.346 . D
N73 N553 1.340 . S
C74 C75 1.393 . S
C74 C114 1.473 . S
C75 C76 1.430 . D
C75 H77 0.930 . S
C76 O601 1.406 . S
C76 C116 1.456 . S
N78 C79 1.346 . D
N78 N554 1.340 . S
C79 C80 1.393 . S
C79 C514 1.473 . S
C80 C81 1.430 . D
C80 H82 0.930 . S
C81 C516 1.456 . S
C81 O602 1.406 1_655 S
N83 C84 1.346 . D
N83 N555 1.340 . S
C84 C85 1.393 . S
C84 C494 1.473 . S
C85 C86 1.430 . D
C85 H87 0.930 . S
C86 O603 1.406 . S
C86 C496 1.456 . S
N88 C89 1.346 . D
N88 N556 1.340 . S
C89 C90 1.393 . S
C89 C499 1.473 . S
C90 C91 1.430 . D
C90 H92 0.930 . S
C91 O604 1.406 . S
C91 C501 1.456 . S
N93 C94 1.346 . D
N93 N557 1.340 . S
C94 C95 1.393 . S
C94 C104 1.473 . S
C95 C96 1.430 . D
C95 H97 0.930 . S
C96 O634 1.406 . S
C96 C106 1.456 . S
N98 C99 1.346 . D
N98 N558 1.340 . S
C99 C100 1.393 . S
C99 C519 1.473 . S
C100 C101 1.430 . D
C100 H102 0.930 . S
C101 O605 1.406 . S
C101 C521 1.456 . S
N103 C104 1.346 . D
N103 N557 1.340 . S
C104 C105 1.393 . S
C105 C106 1.430 . D
C105 H107 0.930 . S
C106 O606 1.406 . S
N108 C109 1.346 . D
N108 N559 1.340 . S
C109 C110 1.393 . S
C109 C504 1.473 . S
C110 C111 1.430 . D
C110 H112 0.930 . S
C111 O607 1.406 . S
C111 C506 1.456 . S
N113 C114 1.346 . D
N113 N553 1.340 . S
C114 C115 1.393 . S
C115 C116 1.430 . D
C115 H117 0.930 . S
C116 O635 1.406 . S
N118 C119 1.346 . D
N118 N560 1.340 . S
C119 C120 1.393 . S
C119 C509 1.473 . S
C120 C121 1.430 . D
C120 H122 0.930 . S
C121 C511 1.456 . S
C121 O608 1.406 1_655 S
N123 C124 1.346 . D
N123 N561 1.340 . S
C124 C125 1.393 . S
C124 C169 1.473 . S
C125 C126 1.430 . D
C125 H127 0.930 . S
C126 O609 1.406 . S
C126 C171 1.456 . S
N128 C129 1.346 . D
N128 N562 1.340 . S
C129 C130 1.393 . S
C129 C474 1.473 . S
C130 C131 1.430 . D
C130 H132 0.930 . S
C131 C476 1.456 . S
C131 O610 1.406 1_565 S
N133 C134 1.346 . D
N133 N563 1.340 . S
C134 C135 1.393 . S
C134 C489 1.473 . S
C135 C136 1.430 . D
C135 H137 0.930 . S
C136 O611 1.406 . S
C136 C491 1.456 . S
N138 C139 1.346 . D
N138 N564 1.340 . S
C139 C140 1.393 . S
C139 C154 1.473 . S
C140 C141 1.430 . D
C140 H142 0.930 . S
C141 O612 1.406 . S
C141 C156 1.456 . S
N143 C144 1.346 . D
N143 N565 1.340 . S
C144 C145 1.393 . S
C144 C464 1.473 . S
C145 C146 1.430 . D
C145 H147 0.930 . S
C146 O613 1.406 . S
C146 C466 1.456 . S
N148 C149 1.346 . D
N148 N566 1.340 . S
C149 C150 1.393 . S
C149 C469 1.473 . S
C150 C151 1.430 . D
C150 H152 0.930 . S
C151 O614 1.406 . S
C151 C471 1.456 . S
N153 C154 1.346 . D
N153 N564 1.340 . S
C154 C155 1.393 . S
C155 C156 1.430 . D
C155 H157 0.930 . S
C156 O626 1.406 . S
N158 C159 1.346 . D
N158 N567 1.340 . S
C159 C160 1.393 . S
C159 C479 1.473 . S
C160 C161 1.430 . D
C160 H162 0.930 . S
C161 O615 1.406 . S
C161 C481 1.456 . S
N163 C164 1.346 . D
N163 N568 1.340 . S
C164 C165 1.393 . S
C164 C484 1.473 . S
C165 C166 1.430 . D
C165 H167 0.930 . S
C166 C486 1.456 . S
C166 O616 1.406 1_565 S
N168 C169 1.346 . D
N168 N561 1.340 . S
C169 C170 1.393 . S
C170 C171 1.430 . D
C170 H172 0.930 . S
C171 O629 1.406 . S
N173 C174 1.346 . D
N173 N569 1.340 . S
C174 C175 1.393 . S
C174 C219 1.473 . S
C175 C176 1.430 . D
C175 H177 0.930 . S
C176 O617 1.406 . S
C176 C221 1.456 . S
N178 C179 1.346 . D
N178 N570 1.340 . S
C179 C180 1.393 . S
C179 C549 1.473 . S
C180 C181 1.430 . D
C180 H182 0.930 . S
C181 C551 1.456 . S
C181 O618 1.406 1_556 S
N183 C184 1.346 . D
N183 N571 1.340 . S
C184 C185 1.393 . S
C184 C534 1.473 . S
C185 C186 1.430 . D
C185 H187 0.930 . S
C186 O619 1.406 . S
C186 C536 1.456 . S
N188 C189 1.346 . D
N188 N572 1.340 . S
C189 C190 1.393 . S
C189 C539 1.473 . S
C190 C191 1.430 . D
C190 H192 0.930 . S
C191 O620 1.406 . S
C191 C541 1.456 . S
N193 C194 1.346 . D
N193 N573 1.340 . S
C194 C195 1.393 . S
C194 C204 1.473 . S
C195 C196 1.430 . D
C195 H197 0.930 . S
C196 O644 1.406 . S
C196 C206 1.456 . S
N198 C199 1.346 . D
N198 N574 1.340 . S
C199 C200 1.393 . S
C199 C544 1.473 . S
C200 C201 1.430 . D
C200 H202 0.930 . S
C201 O621 1.406 . S
C201 C546 1.456 . S
N203 C204 1.346 . D
N203 N573 1.340 . S
C204 C205 1.393 . S
C205 C206 1.430 . D
C205 H207 0.930 . S
C206 O622 1.406 . S
N208 C209 1.346 . D
N208 N575 1.340 . S
C209 C210 1.393 . S
C209 C524 1.473 . S
C210 C211 1.430 . D
C210 H212 0.930 . S
C211 O623 1.406 . S
C211 C526 1.456 . S
N213 C214 1.346 . D
N213 N576 1.340 . S
C214 C215 1.393 . S
C214 C529 1.473 . S
C215 C216 1.430 . D
C215 H217 0.930 . S
C216 C531 1.456 . S
C216 O624 1.406 1_556 S
N218 C219 1.346 . D
N218 N569 1.340 . S
C219 C220 1.393 . S
C220 C221 1.430 . D
C220 H222 0.930 . S
C221 O641 1.406 . S
N223 C224 1.346 . D
N223 N577 1.340 . S
C224 C225 1.393 . S
C224 C424 1.473 . S
C225 C226 1.430 . D
C225 H227 0.930 . S
C226 O625 1.406 . S
C226 C426 1.456 . S
N228 C229 1.346 . D
N228 N578 1.340 . S
C229 C230 1.393 . S
C229 C269 1.473 . S
C230 C231 1.430 . D
C230 H232 0.930 . S
C231 C271 1.456 . S
C231 O626 1.406 1_565 S
N233 C234 1.346 . D
N233 N579 1.340 . S
C234 C235 1.393 . S
C234 C404 1.473 . S
C235 C236 1.430 . D
C235 H237 0.930 . S
C236 O627 1.406 . S
C236 C406 1.456 . S
N238 C239 1.346 . D
N238 N580 1.340 . S
C239 C240 1.393 . S
C239 C409 1.473 . S
C240 C241 1.430 . D
C240 H242 0.930 . S
C241 O628 1.406 . S
C241 C411 1.456 . S
N243 C244 1.346 . D
N243 N581 1.340 . S
C244 C245 1.393 . S
C244 C249 1.473 . S
C245 C246 1.430 . D
C245 H247 0.930 . S
C246 O609 1.406 . S
C246 C251 1.456 . S
N248 C249 1.346 . D
N248 N581 1.340 . S
C249 C250 1.393 . S
C250 C251 1.430 . D
C250 H252 0.930 . S
C251 O629 1.406 . S
N253 C254 1.346 . D
N253 N582 1.340 . S
C254 C255 1.393 . S
C254 C429 1.473 . S
C255 C256 1.430 . D
C255 H257 0.930 . S
C256 O630 1.406 . S
C256 C431 1.456 . S
N258 C259 1.346 . D
N258 N583 1.340 . S
C259 C260 1.393 . S
C259 C414 1.473 . S
C260 C261 1.430 . D
C260 H262 0.930 . S
C261 O631 1.406 . S
C261 C416 1.456 . S
N263 C264 1.346 . D
N263 N584 1.340 . S
C264 C265 1.393 . S
C264 C419 1.473 . S
C265 C266 1.430 . D
C265 H267 0.930 . S
C266 C421 1.456 . S
C266 O632 1.406 1_565 S
N268 C269 1.346 . D
N268 N578 1.340 . S
C269 C270 1.393 . S
C270 C271 1.430 . D
C270 H272 0.930 . S
C271 O612 1.406 1_565 S
N273 C274 1.346 . D
N273 N585 1.340 . S
C274 C275 1.393 . S
C274 C384 1.473 . S
C275 C276 1.430 . D
C275 H277 0.930 . S
C276 O633 1.406 . S
C276 C386 1.456 . S
N278 C279 1.346 . D
N278 N586 1.340 . S
C279 C280 1.393 . S
C279 C319 1.473 . S
C280 C281 1.430 . D
C280 H282 0.930 . S
C281 C321 1.456 . S
C281 O634 1.406 1_655 S
N283 C284 1.346 . D
N283 N587 1.340 . S
C284 C285 1.393 . S
C284 C299 1.473 . S
C285 C286 1.430 . D
C285 H287 0.930 . S
C286 O635 1.406 . S
C286 C301 1.456 . S
N288 C289 1.346 . D
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C289 C290 1.393 . S
C289 C399 1.473 . S
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N293 C294 1.346 . D
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C294 C295 1.393 . S
C294 C374 1.473 . S
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C296 O637 1.406 . S
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N298 C299 1.346 . D
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C299 C300 1.393 . S
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C304 C305 1.393 . S
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N308 C309 1.346 . D
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N318 C319 1.346 . D
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N398 C399 1.346 . D
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O606 C321 1.406 1_455 S
O608 C121 1.406 1_455 S
O610 C131 1.406 1_545 S
O612 C271 1.406 1_545 S
O614 C421 1.406 1_545 S
O616 C166 1.406 1_545 S
O618 C181 1.406 1_554 S
O620 C456 1.406 1_554 S
O622 C356 1.406 1_554 S
O624 C216 1.406 1_554 S
O626 C231 1.406 1_545 S
O628 C486 1.406 1_545 S
O630 C476 1.406 1_545 S
O632 C266 1.406 1_545 S
O634 C281 1.406 1_455 S
O636 C516 1.406 1_455 S
O638 C511 1.406 1_455 S
O640 C316 1.406 1_455 S
O642 C551 1.406 1_554 S
O644 C341 1.406 1_554 S
O646 C351 1.406 1_554 S
O648 C531 1.406 1_554 S
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