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data_cm7b03203_si_003
_audit_creation_date 2025-01-21
_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 14.2900
_cell_length_b 14.2900
_cell_length_c 31.3000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
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
O1 O 0.82863 0.99283 0.70681 0.05110 Uani 1.00
O2 O 0.62232 0.05854 0.59420 0.05078 Uani 1.00
O3 O 0.56890 0.95117 0.53712 0.06411 Uani 1.00
C4 C 0.70600 0.93630 0.63241 0.05891 Uani 1.00
H5 H 0.72690 0.00440 0.64510 0.07100 Uiso 1.00
C6 C 0.64390 0.90620 0.59422 0.05929 Uani 1.00
C7 C 0.60910 0.97520 0.57378 0.05387 Uani 1.00
H8 H 0.39645 0.79395 0.49614 0.00000 Uiso 1.00
H9 H 0.86732 0.66988 0.72275 0.00000 Uiso 1.00
H10 H 0.77462 0.54924 0.95020 0.00000 Uiso 1.00
O11 O 0.00717 0.83580 0.70681 0.05110 Uani 1.00
O12 O 0.94146 0.56378 0.59420 0.05078 Uani 1.00
O13 O 0.04883 0.61773 0.53712 0.06411 Uani 1.00
C14 C 0.06370 0.76970 0.63241 0.05891 Uani 1.00
H15 H 0.99560 0.72250 0.64510 0.07100 Uiso 1.00
C16 C 0.09380 0.73770 0.59422 0.05929 Uani 1.00
C17 C 0.02480 0.63390 0.57378 0.05387 Uani 1.00
H18 H 0.20605 0.60250 0.49614 0.00000 Uiso 1.00
H19 H 0.45075 0.22537 0.95019 0.00000 Uiso 1.00
O20 O 0.16420 0.17137 0.70681 0.05110 Uani 1.00
O21 O 0.43622 0.37768 0.59420 0.05078 Uani 1.00
O22 O 0.38227 0.43110 0.53712 0.06411 Uani 1.00
C23 C 0.23030 0.29400 0.63241 0.05891 Uani 1.00
H24 H 0.27750 0.27310 0.64510 0.07100 Uiso 1.00
C25 C 0.26230 0.35610 0.59422 0.05929 Uani 1.00
C26 C 0.36610 0.39090 0.57378 0.05387 Uani 1.00
H27 H 0.39750 0.60355 0.49614 0.00000 Uiso 1.00
H28 H 0.80165 0.13109 0.72240 0.00000 Uiso 1.00
H29 H 0.63445 0.14726 0.84378 0.00000 Uiso 1.00
O30 O 0.17137 0.00717 0.20681 0.05110 Uani 1.00
O31 O 0.37768 0.94146 0.09420 0.05078 Uani 1.00
O32 O 0.43110 0.04883 0.03712 0.06411 Uani 1.00
C33 C 0.29400 0.06370 0.13241 0.05891 Uani 1.00
H34 H 0.27310 0.99560 0.14510 0.07100 Uiso 1.00
C35 C 0.35610 0.09380 0.09422 0.05929 Uani 1.00
C36 C 0.39090 0.02480 0.07378 0.05387 Uani 1.00
H37 H 0.60355 0.20605 0.99614 0.00000 Uiso 1.00
H38 H 0.13339 0.32882 0.22106 0.00000 Uiso 1.00
H39 H 0.14968 0.51499 0.33850 0.00000 Uiso 1.00
O40 O 0.99283 0.16420 0.20681 0.05110 Uani 1.00
O41 O 0.05854 0.43622 0.09420 0.05078 Uani 1.00
O42 O 0.95117 0.38227 0.03712 0.06411 Uani 1.00
C43 C 0.93630 0.23030 0.13241 0.05891 Uani 1.00
H44 H 0.00440 0.27750 0.14510 0.07100 Uiso 1.00
C45 C 0.90620 0.26230 0.09422 0.05929 Uani 1.00
C46 C 0.97520 0.36610 0.07378 0.05387 Uani 1.00
H47 H 0.79395 0.39750 0.99614 0.00000 Uiso 1.00
O48 O 0.83580 0.82863 0.20681 0.05110 Uani 1.00
O49 O 0.56378 0.62232 0.09420 0.05078 Uani 1.00
O50 O 0.61773 0.56890 0.03712 0.06411 Uani 1.00
C51 C 0.76970 0.70600 0.13241 0.05891 Uani 1.00
H52 H 0.72250 0.72690 0.14510 0.07100 Uiso 1.00
C53 C 0.73770 0.64390 0.09422 0.05929 Uani 1.00
C54 C 0.63390 0.60910 0.07378 0.05387 Uani 1.00
H55 H 0.60250 0.39645 0.99614 0.00000 Uiso 1.00
H56 H 0.22545 0.77455 0.45030 0.00000 Uiso 1.00
O57 O 0.99283 0.82863 0.29319 0.05110 Uani 1.00
O58 O 0.05854 0.62232 0.40580 0.05078 Uani 1.00
O59 O 0.95117 0.56890 0.46288 0.06411 Uani 1.00
C60 C 0.93630 0.70600 0.36759 0.05891 Uani 1.00
H61 H 0.00440 0.72690 0.35490 0.07100 Uiso 1.00
C62 C 0.90620 0.64390 0.40578 0.05929 Uani 1.00
C63 C 0.97520 0.60910 0.42622 0.05387 Uani 1.00
H64 H 0.79395 0.39645 0.50386 0.00000 Uiso 1.00
H65 H 0.67316 0.87405 0.27918 0.00000 Uiso 1.00
H66 H 0.54906 0.77453 0.04968 0.00000 Uiso 1.00
H67 H 0.48717 0.85271 0.15622 0.00000 Uiso 1.00
O68 O 0.83580 0.00717 0.29319 0.05110 Uani 1.00
O69 O 0.56378 0.94146 0.40580 0.05078 Uani 1.00
O70 O 0.61773 0.04883 0.46288 0.06411 Uani 1.00
C71 C 0.76970 0.06370 0.36759 0.05891 Uani 1.00
H72 H 0.72250 0.99560 0.35490 0.07100 Uiso 1.00
C73 C 0.73770 0.09380 0.40578 0.05929 Uani 1.00
C74 C 0.63390 0.02480 0.42622 0.05387 Uani 1.00
H75 H 0.60250 0.20605 0.50386 0.00000 Uiso 1.00
H76 H 0.36531 0.51499 0.16150 0.00000 Uiso 1.00
O77 O 0.17137 0.16420 0.29319 0.05110 Uani 1.00
O78 O 0.37768 0.43622 0.40580 0.05078 Uani 1.00
O79 O 0.43110 0.38227 0.46288 0.06411 Uani 1.00
C80 C 0.29400 0.23030 0.36759 0.05891 Uani 1.00
H81 H 0.27310 0.27750 0.35490 0.07100 Uiso 1.00
C82 C 0.35610 0.26230 0.40578 0.05929 Uani 1.00
C83 C 0.39090 0.36610 0.42622 0.05387 Uani 1.00
H84 H 0.60355 0.39750 0.50386 0.00000 Uiso 1.00
H85 H 0.13151 0.80505 0.28094 0.00000 Uiso 1.00
O86 O 0.00717 0.17137 0.79319 0.05110 Uani 1.00
O87 O 0.94146 0.37768 0.90580 0.05078 Uani 1.00
O88 O 0.04883 0.43110 0.96288 0.06411 Uani 1.00
C89 C 0.06370 0.29400 0.86759 0.05891 Uani 1.00
H90 H 0.99560 0.27310 0.85490 0.07100 Uiso 1.00
C91 C 0.09380 0.35610 0.90578 0.05929 Uani 1.00
C92 C 0.02480 0.39090 0.92622 0.05387 Uani 1.00
H93 H 0.20605 0.60355 0.00386 0.00000 Uiso 1.00
H94 H 0.32728 0.12552 0.77857 0.00000 Uiso 1.00
O95 O 0.16420 0.99283 0.79319 0.05110 Uani 1.00
O96 O 0.43622 0.05854 0.90580 0.05078 Uani 1.00
O97 O 0.38227 0.95117 0.96288 0.06411 Uani 1.00
C98 C 0.23030 0.93630 0.86759 0.05891 Uani 1.00
H99 H 0.27750 0.00440 0.85490 0.07100 Uiso 1.00
C100 C 0.26230 0.90620 0.90578 0.05929 Uani 1.00
C101 C 0.36610 0.97520 0.92622 0.05387 Uani 1.00
H102 H 0.39750 0.79395 0.00386 0.00000 Uiso 1.00
H103 H 0.67622 0.47466 0.65259 0.00000 Uiso 1.00
O104 O 0.82863 0.83580 0.79319 0.05110 Uani 1.00
O105 O 0.62232 0.56378 0.90580 0.05078 Uani 1.00
O106 O 0.56890 0.61773 0.96288 0.06411 Uani 1.00
C107 C 0.70600 0.76970 0.86759 0.05891 Uani 1.00
H108 H 0.72690 0.72250 0.85490 0.07100 Uiso 1.00
C109 C 0.64390 0.73770 0.90578 0.05929 Uani 1.00
C110 C 0.60910 0.63390 0.92622 0.05387 Uani 1.00
H111 H 0.39645 0.60250 0.00386 0.00000 Uiso 1.00
H112 H 0.77463 0.22537 0.54981 0.00000 Uiso 1.00
H113 H 0.84500 0.36774 0.65751 0.00000 Uiso 1.00
O114 O 0.17137 0.00717 0.29319 0.05110 Uani 1.00
O115 O 0.37768 0.94146 0.40580 0.05078 Uani 1.00
O116 O 0.43110 0.04883 0.46288 0.06411 Uani 1.00
C117 C 0.29400 0.06370 0.36759 0.05891 Uani 1.00
H118 H 0.27310 0.99560 0.35490 0.07100 Uiso 1.00
C119 C 0.35610 0.09380 0.40578 0.05929 Uani 1.00
C120 C 0.39090 0.02480 0.42622 0.05387 Uani 1.00
H121 H 0.60355 0.20605 0.50386 0.00000 Uiso 1.00
H122 H 0.13339 0.32878 0.27898 0.00000 Uiso 1.00
H123 H 0.22544 0.45087 0.04972 0.00000 Uiso 1.00
H124 H 0.14968 0.51499 0.16150 0.00000 Uiso 1.00
O125 O 0.99283 0.16420 0.29319 0.05110 Uani 1.00
O126 O 0.05854 0.43622 0.40580 0.05078 Uani 1.00
O127 O 0.95117 0.38227 0.46288 0.06411 Uani 1.00
C128 C 0.93630 0.23030 0.36759 0.05891 Uani 1.00
H129 H 0.00440 0.27750 0.35490 0.07100 Uiso 1.00
C130 C 0.90620 0.26230 0.40578 0.05929 Uani 1.00
C131 C 0.97520 0.36610 0.42622 0.05387 Uani 1.00
H132 H 0.79395 0.39750 0.50386 0.00000 Uiso 1.00
O133 O 0.83580 0.82863 0.29319 0.05110 Uani 1.00
O134 O 0.56378 0.62232 0.40580 0.05078 Uani 1.00
O135 O 0.61773 0.56890 0.46288 0.06411 Uani 1.00
C136 C 0.76970 0.70600 0.36759 0.05891 Uani 1.00
H137 H 0.72250 0.72690 0.35490 0.07100 Uiso 1.00
C138 C 0.73770 0.64390 0.40578 0.05929 Uani 1.00
C139 C 0.63390 0.60910 0.42622 0.05387 Uani 1.00
H140 H 0.60250 0.39645 0.50386 0.00000 Uiso 1.00
H141 H 0.22545 0.77455 0.04971 0.00000 Uiso 1.00
O142 O 0.82863 0.99283 0.79319 0.05110 Uani 1.00
O143 O 0.62232 0.05854 0.90580 0.05078 Uani 1.00
O144 O 0.56890 0.95117 0.96288 0.06411 Uani 1.00
C145 C 0.70600 0.93630 0.86759 0.05891 Uani 1.00
H146 H 0.72690 0.00440 0.85490 0.07100 Uiso 1.00
C147 C 0.64390 0.90620 0.90578 0.05929 Uani 1.00
C148 C 0.60910 0.97520 0.92622 0.05387 Uani 1.00
H149 H 0.39645 0.79395 0.00386 0.00000 Uiso 1.00
H150 H 0.86750 0.67305 0.78065 0.00000 Uiso 1.00
H151 H 0.77462 0.54924 0.54980 0.00000 Uiso 1.00
O152 O 0.00717 0.83580 0.79319 0.05110 Uani 1.00
O153 O 0.94146 0.56378 0.90580 0.05078 Uani 1.00
O154 O 0.04883 0.61773 0.96288 0.06411 Uani 1.00
C155 C 0.06370 0.76970 0.86759 0.05891 Uani 1.00
H156 H 0.99560 0.72250 0.85490 0.07100 Uiso 1.00
C157 C 0.09380 0.73770 0.90578 0.05929 Uani 1.00
C158 C 0.02480 0.63390 0.92622 0.05387 Uani 1.00
H159 H 0.20605 0.60250 0.00386 0.00000 Uiso 1.00
H160 H 0.45074 0.22537 0.54981 0.00000 Uiso 1.00
O161 O 0.16420 0.17137 0.79319 0.05110 Uani 1.00
O162 O 0.43622 0.37768 0.90580 0.05078 Uani 1.00
O163 O 0.38227 0.43110 0.96288 0.06411 Uani 1.00
C164 C 0.23030 0.29400 0.86759 0.05891 Uani 1.00
H165 H 0.27750 0.27310 0.85490 0.07100 Uiso 1.00
C166 C 0.26230 0.35610 0.90578 0.05929 Uani 1.00
C167 C 0.36610 0.39090 0.92622 0.05387 Uani 1.00
H168 H 0.39750 0.60355 0.00386 0.00000 Uiso 1.00
H169 H 0.79810 0.12329 0.78023 0.00000 Uiso 1.00
H170 H 0.63448 0.14732 0.65622 0.00000 Uiso 1.00
O171 O 0.00717 0.17137 0.70681 0.05110 Uani 1.00
O172 O 0.94146 0.37768 0.59420 0.05078 Uani 1.00
O173 O 0.04883 0.43110 0.53712 0.06411 Uani 1.00
C174 C 0.06370 0.29400 0.63241 0.05891 Uani 1.00
H175 H 0.99560 0.27310 0.64510 0.07100 Uiso 1.00
C176 C 0.09380 0.35610 0.59422 0.05929 Uani 1.00
C177 C 0.02480 0.39090 0.57378 0.05387 Uani 1.00
H178 H 0.20605 0.60355 0.49614 0.00000 Uiso 1.00
H179 H 0.32680 0.12639 0.72066 0.00000 Uiso 1.00
O180 O 0.16420 0.99283 0.70681 0.05110 Uani 1.00
O181 O 0.43622 0.05854 0.59420 0.05078 Uani 1.00
O182 O 0.38227 0.95117 0.53712 0.06411 Uani 1.00
C183 C 0.23030 0.93630 0.63241 0.05891 Uani 1.00
H184 H 0.27750 0.00440 0.64510 0.07100 Uiso 1.00
C185 C 0.26230 0.90620 0.59422 0.05929 Uani 1.00
C186 C 0.36610 0.97520 0.57378 0.05387 Uani 1.00
H187 H 0.39750 0.79395 0.49614 0.00000 Uiso 1.00
H188 H 0.67625 0.47461 0.84742 0.00000 Uiso 1.00
O189 O 0.82863 0.83580 0.70681 0.05110 Uani 1.00
O190 O 0.62232 0.56378 0.59420 0.05078 Uani 1.00
O191 O 0.56890 0.61773 0.53712 0.06411 Uani 1.00
C192 C 0.70600 0.76970 0.63241 0.05891 Uani 1.00
H193 H 0.72690 0.72250 0.64510 0.07100 Uiso 1.00
C194 C 0.64390 0.73770 0.59422 0.05929 Uani 1.00
C195 C 0.60910 0.63390 0.57378 0.05387 Uani 1.00
H196 H 0.39645 0.60250 0.49614 0.00000 Uiso 1.00
H197 H 0.77462 0.22538 0.95020 0.00000 Uiso 1.00
H198 H 0.84507 0.36775 0.84249 0.00000 Uiso 1.00
O199 O 0.99283 0.82863 0.20681 0.05110 Uani 1.00
O200 O 0.05854 0.62232 0.09420 0.05078 Uani 1.00
O201 O 0.95117 0.56890 0.03712 0.06411 Uani 1.00
C202 C 0.93630 0.70600 0.13241 0.05891 Uani 1.00
H203 H 0.00440 0.72690 0.14510 0.07100 Uiso 1.00
C204 C 0.90620 0.64390 0.09422 0.05929 Uani 1.00
C205 C 0.97520 0.60910 0.07378 0.05387 Uani 1.00
H206 H 0.79395 0.39645 0.99614 0.00000 Uiso 1.00
H207 H 0.67306 0.87529 0.22127 0.00000 Uiso 1.00
H208 H 0.54911 0.77456 0.45029 0.00000 Uiso 1.00
H209 H 0.48716 0.85268 0.34378 0.00000 Uiso 1.00
O210 O 0.83580 0.00717 0.20681 0.05110 Uani 1.00
O211 O 0.56378 0.94146 0.09420 0.05078 Uani 1.00
O212 O 0.61773 0.04883 0.03712 0.06411 Uani 1.00
C213 C 0.76970 0.06370 0.13241 0.05891 Uani 1.00
H214 H 0.72250 0.99560 0.14510 0.07100 Uiso 1.00
C215 C 0.73770 0.09380 0.09422 0.05929 Uani 1.00
C216 C 0.63390 0.02480 0.07378 0.05387 Uani 1.00
H217 H 0.60250 0.20605 0.99614 0.00000 Uiso 1.00
H218 H 0.22546 0.45092 0.45031 0.00000 Uiso 1.00
H219 H 0.36531 0.51499 0.33850 0.00000 Uiso 1.00
O220 O 0.17137 0.16420 0.20681 0.05110 Uani 1.00
O221 O 0.37768 0.43622 0.09420 0.05078 Uani 1.00
O222 O 0.43110 0.38227 0.03712 0.06411 Uani 1.00
C223 C 0.29400 0.23030 0.13241 0.05891 Uani 1.00
H224 H 0.27310 0.27750 0.14510 0.07100 Uiso 1.00
C225 C 0.35610 0.26230 0.09422 0.05929 Uani 1.00
C226 C 0.39090 0.36610 0.07378 0.05387 Uani 1.00
H227 H 0.60355 0.39750 0.99614 0.00000 Uiso 1.00
H228 H 0.13294 0.80252 0.22304 0.00000 Uiso 1.00
Al229 Al 0.92604 0.07396 0.75000 0.04466 Uani 1.00
O230 O 0.85142 0.14877 0.75172 0.04842 Uani 1.00
Al231 Al 0.92604 0.85208 0.75000 0.04466 Uani 1.00
O232 O 0.84727 0.70269 0.75126 0.04842 Uani 1.00
Al233 Al 0.14792 0.07396 0.75000 0.04466 Uani 1.00
O234 O 0.29741 0.14791 0.74980 0.04842 Uani 1.00
Al235 Al 0.07396 0.92604 0.25000 0.04466 Uani 1.00
O236 O 0.15246 0.85517 0.25159 0.04842 Uani 1.00
Al237 Al 0.07396 0.14792 0.25000 0.04466 Uani 1.00
O238 O 0.15325 0.29733 0.25002 0.04842 Uani 1.00
Al239 Al 0.85208 0.92604 0.25000 0.04466 Uani 1.00
O240 O 0.70260 0.85255 0.25005 0.04842 Uani 1.00
Al241 Al 0.50000 -0.00000 0.50000 0.04422 Uani 1.00
Al242 Al 0.00000 0.50000 0.50000 0.04422 Uani 1.00
Al243 Al 0.50000 0.50000 0.50000 0.04422 Uani 1.00
Al244 Al 0.50000 -0.00000 0.00000 0.04422 Uani 1.00
Al245 Al 0.00000 0.50000 0.00000 0.04422 Uani 1.00
Al246 Al 0.50000 0.50000 0.00000 0.04422 Uani 1.00
Al247 Al 0.41534 0.83068 0.41659 0.04683 Uani 1.00
O248 O 0.43275 0.86550 0.47476 0.04364 Uani 1.00
O249 O 0.40497 0.81158 0.35797 0.07053 Uani 1.00
Al250 Al 0.16932 0.58466 0.41659 0.04683 Uani 1.00
O251 O 0.13450 0.56725 0.47476 0.04364 Uani 1.00
O252 O 0.18870 0.59435 0.35503 0.07053 Uani 1.00
Al253 Al 0.41534 0.58466 0.41659 0.04683 Uani 1.00
O254 O 0.43275 0.56725 0.47476 0.04364 Uani 1.00
O255 O 0.40565 0.59435 0.35503 0.07053 Uani 1.00
Al256 Al 0.58466 0.16932 0.91659 0.04683 Uani 1.00
O257 O 0.56725 0.13450 0.97476 0.04364 Uani 1.00
O258 O 0.59334 0.18834 0.85797 0.07053 Uani 1.00
Al259 Al 0.83068 0.41534 0.91659 0.04683 Uani 1.00
O260 O 0.86550 0.43275 0.97476 0.04364 Uani 1.00
O261 O 0.80483 0.40764 0.85843 0.07053 Uani 1.00
Al262 Al 0.58466 0.41534 0.91659 0.04683 Uani 1.00
O263 O 0.56725 0.43275 0.97476 0.04364 Uani 1.00
O264 O 0.59921 0.40486 0.85834 0.07053 Uani 1.00
Al265 Al 0.83068 0.41534 0.58341 0.04683 Uani 1.00
O266 O 0.86550 0.43275 0.52524 0.04364 Uani 1.00
O267 O 0.80486 0.40772 0.64158 0.07053 Uani 1.00
Al268 Al 0.58466 0.16932 0.58341 0.04683 Uani 1.00
O269 O 0.56725 0.13450 0.52524 0.04364 Uani 1.00
O270 O 0.59336 0.18839 0.64203 0.07053 Uani 1.00
Al271 Al 0.58466 0.41534 0.58341 0.04683 Uani 1.00
O272 O 0.56725 0.43275 0.52524 0.04364 Uani 1.00
O273 O 0.59920 0.40488 0.64166 0.07053 Uani 1.00
Al274 Al 0.16932 0.58466 0.08341 0.04683 Uani 1.00
O275 O 0.13450 0.56725 0.02524 0.04364 Uani 1.00
O276 O 0.18870 0.59435 0.14497 0.07053 Uani 1.00
Al277 Al 0.41534 0.83068 0.08341 0.04683 Uani 1.00
O278 O 0.43275 0.86550 0.02524 0.04364 Uani 1.00
O279 O 0.40498 0.81161 0.14203 0.07053 Uani 1.00
Al280 Al 0.41534 0.58466 0.08341 0.04683 Uani 1.00
O281 O 0.43275 0.56725 0.02524 0.04364 Uani 1.00
O282 O 0.40565 0.59435 0.14497 0.07053 Uani 1.00
O283 O 0.00000 0.00000 0.75000 0.03909 Uani 1.00
O284 O 0.00000 0.00000 0.25000 0.03909 Uani 1.00
O285 O 0.26387 0.73613 0.43201 0.05318 Uani 1.00
O286 O 0.26387 0.52775 0.43201 0.05318 Uani 1.00
O287 O 0.47226 0.73613 0.43200 0.05318 Uani 1.00
O288 O 0.73614 0.26386 0.93201 0.05318 Uani 1.00
O289 O 0.73614 0.47228 0.93201 0.05318 Uani 1.00
O290 O 0.52772 0.26386 0.93201 0.05318 Uani 1.00
O291 O 0.73614 0.26386 0.56799 0.05318 Uani 1.00
O292 O 0.52772 0.26386 0.56799 0.05318 Uani 1.00
O293 O 0.73614 0.47227 0.56799 0.05318 Uani 1.00
O294 O 0.26387 0.73613 0.06799 0.05318 Uani 1.00
O295 O 0.47224 0.73612 0.06798 0.05318 Uani 1.00
O296 O 0.26386 0.52773 0.06800 0.05318 Uani 1.00
C297 C 0.73650 0.86825 0.65150 0.05511 Uani 1.00
C298 C 0.61800 0.80900 0.57680 0.06433 Uani 1.00
H299 H 0.57900 0.78950 0.55070 0.07700 Uiso 1.00
C300 C 0.80300 0.90150 0.69154 0.05253 Uani 1.00
C301 C 0.13175 0.86825 0.65150 0.05511 Uani 1.00
C302 C 0.19100 0.80900 0.57680 0.06433 Uani 1.00
H303 H 0.21050 0.78950 0.55070 0.07700 Uiso 1.00
C304 C 0.09850 0.90150 0.69154 0.05253 Uani 1.00
C305 C 0.13175 0.26350 0.65150 0.05511 Uani 1.00
C306 C 0.19100 0.38200 0.57680 0.06433 Uani 1.00
H307 H 0.21050 0.42100 0.55070 0.07700 Uiso 1.00
C308 C 0.09850 0.19700 0.69154 0.05253 Uani 1.00
C309 C 0.26350 0.13175 0.15150 0.05511 Uani 1.00
C310 C 0.38200 0.19100 0.07680 0.06433 Uani 1.00
H311 H 0.42100 0.21050 0.05070 0.07700 Uiso 1.00
C312 C 0.19700 0.09850 0.19154 0.05253 Uani 1.00
C313 C 0.86825 0.13175 0.15150 0.05511 Uani 1.00
C314 C 0.80900 0.19100 0.07680 0.06433 Uani 1.00
H315 H 0.78950 0.21050 0.05070 0.07700 Uiso 1.00
C316 C 0.90150 0.09850 0.19154 0.05253 Uani 1.00
C317 C 0.86825 0.73650 0.15150 0.05511 Uani 1.00
C318 C 0.80900 0.61800 0.07680 0.06433 Uani 1.00
H319 H 0.78950 0.57900 0.05070 0.07700 Uiso 1.00
C320 C 0.90150 0.80300 0.19154 0.05253 Uani 1.00
C321 C 0.86825 0.73650 0.34850 0.05511 Uani 1.00
C322 C 0.80900 0.61800 0.42320 0.06433 Uani 1.00
H323 H 0.78950 0.57900 0.44930 0.07700 Uiso 1.00
C324 C 0.90150 0.80300 0.30846 0.05253 Uani 1.00
C325 C 0.86825 0.13175 0.34850 0.05511 Uani 1.00
C326 C 0.80900 0.19100 0.42320 0.06433 Uani 1.00
H327 H 0.78950 0.21050 0.44930 0.07700 Uiso 1.00
C328 C 0.90150 0.09850 0.30846 0.05253 Uani 1.00
C329 C 0.26350 0.13175 0.34850 0.05511 Uani 1.00
C330 C 0.38200 0.19100 0.42320 0.06433 Uani 1.00
H331 H 0.42100 0.21050 0.44930 0.07700 Uiso 1.00
C332 C 0.19700 0.09850 0.30846 0.05253 Uani 1.00
C333 C 0.13175 0.26350 0.84850 0.05511 Uani 1.00
C334 C 0.19100 0.38200 0.92320 0.06433 Uani 1.00
H335 H 0.21050 0.42100 0.94930 0.07700 Uiso 1.00
C336 C 0.09850 0.19700 0.80846 0.05253 Uani 1.00
C337 C 0.13175 0.86825 0.84850 0.05511 Uani 1.00
C338 C 0.19100 0.80900 0.92320 0.06433 Uani 1.00
H339 H 0.21050 0.78950 0.94930 0.07700 Uiso 1.00
C340 C 0.09850 0.90150 0.80846 0.05253 Uani 1.00
C341 C 0.73650 0.86825 0.84850 0.05511 Uani 1.00
C342 C 0.61800 0.80900 0.92320 0.06433 Uani 1.00
H343 H 0.57900 0.78950 0.94930 0.07700 Uiso 1.00
C344 C 0.80300 0.90150 0.80846 0.05253 Uani 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.05010 0.04480 0.05890 0.02410 -0.01860 -0.02290
O2 0.04840 0.04910 0.05580 0.02510 -0.01120 0.00140
O3 0.08140 0.05710 0.06860 0.04570 -0.04190 -0.02070
C4 0.06400 0.03660 0.07900 0.02730 0.00200 -0.01130
C6 0.07800 0.05000 0.05200 0.03360 -0.01700 -0.01970
C7 0.05660 0.03200 0.08600 0.03190 -0.01600 -0.00890
O11 0.04480 0.04670 0.05890 0.02070 0.02290 0.00430
O12 0.04910 0.04730 0.05580 0.02400 -0.00140 -0.01260
O13 0.05710 0.04710 0.06860 0.01140 0.02070 -0.02120
C14 0.03660 0.04600 0.07900 0.00930 0.01130 0.01330
C16 0.05000 0.06080 0.05200 0.01640 0.01970 0.00270
C17 0.03200 0.02480 0.08600 0.00010 0.00890 -0.00710
O20 0.04670 0.05010 0.05890 0.02600 -0.00430 0.01860
O21 0.04730 0.04840 0.05580 0.02330 0.01260 0.01120
O22 0.04710 0.08140 0.06860 0.03570 0.02120 0.04190
C23 0.04600 0.06400 0.07900 0.03670 -0.01330 -0.00200
C25 0.06080 0.07800 0.05200 0.04440 -0.00270 0.01700
C26 0.02480 0.05660 0.08600 0.02470 0.00710 0.01600
O30 0.05010 0.04480 0.05890 0.02410 0.01860 0.02290
O31 0.04840 0.04910 0.05580 0.02510 0.01120 -0.00140
O32 0.08140 0.05710 0.06860 0.04570 0.04190 0.02070
C33 0.06400 0.03660 0.07900 0.02730 -0.00200 0.01130
C35 0.07800 0.05000 0.05200 0.03360 0.01700 0.01970
C36 0.05660 0.03200 0.08600 0.03190 0.01600 0.00890
O40 0.04480 0.04670 0.05890 0.02070 -0.02290 -0.00430
O41 0.04910 0.04730 0.05580 0.02400 0.00140 0.01260
O42 0.05710 0.04710 0.06860 0.01140 -0.02070 0.02120
C43 0.03660 0.04600 0.07900 0.00930 -0.01130 -0.01330
C45 0.05000 0.06080 0.05200 0.01640 -0.01970 -0.00270
C46 0.03200 0.02480 0.08600 0.00010 -0.00890 0.00710
O48 0.04670 0.05010 0.05890 0.02600 0.00430 -0.01860
O49 0.04730 0.04840 0.05580 0.02330 -0.01260 -0.01120
O50 0.04710 0.08140 0.06860 0.03570 -0.02120 -0.04190
C51 0.04600 0.06400 0.07900 0.03670 0.01330 0.00200
C53 0.06080 0.07800 0.05200 0.04440 0.00270 -0.01700
C54 0.02480 0.05660 0.08600 0.02470 -0.00710 -0.01600
O57 0.04480 0.05010 0.05890 0.02410 0.02290 0.01860
O58 0.04910 0.04840 0.05580 0.02510 -0.00140 0.01120
O59 0.05710 0.08140 0.06860 0.04570 0.02070 0.04190
C60 0.03660 0.06400 0.07900 0.02730 0.01130 -0.00200
C62 0.05000 0.07800 0.05200 0.03360 0.01970 0.01700
C63 0.03200 0.05660 0.08600 0.03190 0.00890 0.01600
O68 0.04670 0.04480 0.05890 0.02070 -0.00430 -0.02290
O69 0.04730 0.04910 0.05580 0.02400 0.01260 0.00140
O70 0.04710 0.05710 0.06860 0.01140 0.02120 -0.02070
C71 0.04600 0.03660 0.07900 0.00930 -0.01330 -0.01130
C73 0.06080 0.05000 0.05200 0.01640 -0.00270 -0.01970
C74 0.02480 0.03200 0.08600 0.00010 0.00710 -0.00890
O77 0.05010 0.04670 0.05890 0.02600 -0.01860 0.00430
O78 0.04840 0.04730 0.05580 0.02330 -0.01120 -0.01260
O79 0.08140 0.04710 0.06860 0.03570 -0.04190 -0.02120
C80 0.06400 0.04600 0.07900 0.03670 0.00200 0.01330
C82 0.07800 0.06080 0.05200 0.04440 -0.01700 0.00270
C83 0.05660 0.02480 0.08600 0.02470 -0.01600 -0.00710
O86 0.04480 0.05010 0.05890 0.02410 -0.02290 -0.01860
O87 0.04910 0.04840 0.05580 0.02510 0.00140 -0.01120
O88 0.05710 0.08140 0.06860 0.04570 -0.02070 -0.04190
C89 0.03660 0.06400 0.07900 0.02730 -0.01130 0.00200
C91 0.05000 0.07800 0.05200 0.03360 -0.01970 -0.01700
C92 0.03200 0.05660 0.08600 0.03190 -0.00890 -0.01600
O95 0.04670 0.04480 0.05890 0.02070 0.00430 0.02290
O96 0.04730 0.04910 0.05580 0.02400 -0.01260 -0.00140
O97 0.04710 0.05710 0.06860 0.01140 -0.02120 0.02070
C98 0.04600 0.03660 0.07900 0.00930 0.01330 0.01130
C100 0.06080 0.05000 0.05200 0.01640 0.00270 0.01970
C101 0.02480 0.03200 0.08600 0.00010 -0.00710 0.00890
O104 0.05010 0.04670 0.05890 0.02600 0.01860 -0.00430
O105 0.04840 0.04730 0.05580 0.02330 0.01120 0.01260
O106 0.08140 0.04710 0.06860 0.03570 0.04190 0.02120
C107 0.06400 0.04600 0.07900 0.03670 -0.00200 -0.01330
C109 0.07800 0.06080 0.05200 0.04440 0.01700 -0.00270
C110 0.05660 0.02480 0.08600 0.02470 0.01600 0.00710
O114 0.05010 0.04480 0.05890 0.02410 -0.01860 -0.02290
O115 0.04840 0.04910 0.05580 0.02510 -0.01120 0.00140
O116 0.08140 0.05710 0.06860 0.04570 -0.04190 -0.02070
C117 0.06400 0.03660 0.07900 0.02730 0.00200 -0.01130
C119 0.07800 0.05000 0.05200 0.03360 -0.01700 -0.01970
C120 0.05660 0.03200 0.08600 0.03190 -0.01600 -0.00890
O125 0.04480 0.04670 0.05890 0.02070 0.02290 0.00430
O126 0.04910 0.04730 0.05580 0.02400 -0.00140 -0.01260
O127 0.05710 0.04710 0.06860 0.01140 0.02070 -0.02120
C128 0.03660 0.04600 0.07900 0.00930 0.01130 0.01330
C130 0.05000 0.06080 0.05200 0.01640 0.01970 0.00270
C131 0.03200 0.02480 0.08600 0.00010 0.00890 -0.00710
O133 0.04670 0.05010 0.05890 0.02600 -0.00430 0.01860
O134 0.04730 0.04840 0.05580 0.02330 0.01260 0.01120
O135 0.04710 0.08140 0.06860 0.03570 0.02120 0.04190
C136 0.04600 0.06400 0.07900 0.03670 -0.01330 -0.00200
C138 0.06080 0.07800 0.05200 0.04440 -0.00270 0.01700
C139 0.02480 0.05660 0.08600 0.02470 0.00710 0.01600
O142 0.05010 0.04480 0.05890 0.02410 0.01860 0.02290
O143 0.04840 0.04910 0.05580 0.02510 0.01120 -0.00140
O144 0.08140 0.05710 0.06860 0.04570 0.04190 0.02070
C145 0.06400 0.03660 0.07900 0.02730 -0.00200 0.01130
C147 0.07800 0.05000 0.05200 0.03360 0.01700 0.01970
C148 0.05660 0.03200 0.08600 0.03190 0.01600 0.00890
O152 0.04480 0.04670 0.05890 0.02070 -0.02290 -0.00430
O153 0.04910 0.04730 0.05580 0.02400 0.00140 0.01260
O154 0.05710 0.04710 0.06860 0.01140 -0.02070 0.02120
C155 0.03660 0.04600 0.07900 0.00930 -0.01130 -0.01330
C157 0.05000 0.06080 0.05200 0.01640 -0.01970 -0.00270
C158 0.03200 0.02480 0.08600 0.00010 -0.00890 0.00710
O161 0.04670 0.05010 0.05890 0.02600 0.00430 -0.01860
O162 0.04730 0.04840 0.05580 0.02330 -0.01260 -0.01120
O163 0.04710 0.08140 0.06860 0.03570 -0.02120 -0.04190
C164 0.04600 0.06400 0.07900 0.03670 0.01330 0.00200
C166 0.06080 0.07800 0.05200 0.04440 0.00270 -0.01700
C167 0.02480 0.05660 0.08600 0.02470 -0.00710 -0.01600
O171 0.04480 0.05010 0.05890 0.02410 0.02290 0.01860
O172 0.04910 0.04840 0.05580 0.02510 -0.00140 0.01120
O173 0.05710 0.08140 0.06860 0.04570 0.02070 0.04190
C174 0.03660 0.06400 0.07900 0.02730 0.01130 -0.00200
C176 0.05000 0.07800 0.05200 0.03360 0.01970 0.01700
C177 0.03200 0.05660 0.08600 0.03190 0.00890 0.01600
O180 0.04670 0.04480 0.05890 0.02070 -0.00430 -0.02290
O181 0.04730 0.04910 0.05580 0.02400 0.01260 0.00140
O182 0.04710 0.05710 0.06860 0.01140 0.02120 -0.02070
C183 0.04600 0.03660 0.07900 0.00930 -0.01330 -0.01130
C185 0.06080 0.05000 0.05200 0.01640 -0.00270 -0.01970
C186 0.02480 0.03200 0.08600 0.00010 0.00710 -0.00890
O189 0.05010 0.04670 0.05890 0.02600 -0.01860 0.00430
O190 0.04840 0.04730 0.05580 0.02330 -0.01120 -0.01260
O191 0.08140 0.04710 0.06860 0.03570 -0.04190 -0.02120
C192 0.06400 0.04600 0.07900 0.03670 0.00200 0.01330
C194 0.07800 0.06080 0.05200 0.04440 -0.01700 0.00270
C195 0.05660 0.02480 0.08600 0.02470 -0.01600 -0.00710
O199 0.04480 0.05010 0.05890 0.02410 -0.02290 -0.01860
O200 0.04910 0.04840 0.05580 0.02510 0.00140 -0.01120
O201 0.05710 0.08140 0.06860 0.04570 -0.02070 -0.04190
C202 0.03660 0.06400 0.07900 0.02730 -0.01130 0.00200
C204 0.05000 0.07800 0.05200 0.03360 -0.01970 -0.01700
C205 0.03200 0.05660 0.08600 0.03190 -0.00890 -0.01600
O210 0.04670 0.04480 0.05890 0.02070 0.00430 0.02290
O211 0.04730 0.04910 0.05580 0.02400 -0.01260 -0.00140
O212 0.04710 0.05710 0.06860 0.01140 -0.02120 0.02070
C213 0.04600 0.03660 0.07900 0.00930 0.01330 0.01130
C215 0.06080 0.05000 0.05200 0.01640 0.00270 0.01970
C216 0.02480 0.03200 0.08600 0.00010 -0.00710 0.00890
O220 0.05010 0.04670 0.05890 0.02600 0.01860 -0.00430
O221 0.04840 0.04730 0.05580 0.02330 0.01120 0.01260
O222 0.08140 0.04710 0.06860 0.03570 0.04190 0.02120
C223 0.06400 0.04600 0.07900 0.03670 -0.00200 -0.01330
C225 0.07800 0.06080 0.05200 0.04440 0.01700 -0.00270
C226 0.05660 0.02480 0.08600 0.02470 0.01600 0.00710
Al229 0.03950 0.03950 0.05330 0.01850 0.00000 0.00000
O230 0.04800 0.04800 0.05700 0.02980 0.00000 0.00000
Al231 0.03950 0.04200 0.05330 0.02100 0.00000 0.00000
O232 0.04800 0.03640 0.05700 0.01820 0.00000 0.00000
Al233 0.04200 0.03950 0.05330 0.02100 0.00000 0.00000
O234 0.03640 0.04800 0.05700 0.01820 0.00000 0.00000
Al235 0.03950 0.03950 0.05330 0.01850 0.00000 0.00000
O236 0.04800 0.04800 0.05700 0.02980 0.00000 0.00000
Al237 0.03950 0.04200 0.05330 0.02100 0.00000 0.00000
O238 0.04800 0.03640 0.05700 0.01820 0.00000 0.00000
Al239 0.04200 0.03950 0.05330 0.02100 0.00000 0.00000
O240 0.03640 0.04800 0.05700 0.01820 0.00000 0.00000
Al241 0.03705 0.04030 0.05640 0.02015 -0.00015 -0.00030
Al242 0.04030 0.03705 0.05640 0.02015 0.00030 0.00015
Al243 0.03705 0.03705 0.05640 0.01690 -0.00015 0.00015
Al244 0.03705 0.04030 0.05640 0.02015 0.00015 0.00030
Al245 0.04030 0.03705 0.05640 0.02015 -0.00030 -0.00015
Al246 0.03705 0.03705 0.05640 0.01690 0.00015 -0.00015
Al247 0.04460 0.04580 0.05050 0.02290 0.00140 0.00280
O248 0.05010 0.04100 0.03680 0.02050 -0.00250 -0.00500
O249 0.08120 0.06800 0.05800 0.03400 -0.00450 -0.00900
Al250 0.04580 0.04460 0.05050 0.02290 -0.00280 -0.00140
O251 0.04100 0.05010 0.03680 0.02050 0.00500 0.00250
O252 0.06800 0.08120 0.05800 0.03400 0.00900 0.00450
Al253 0.04460 0.04460 0.05050 0.02170 0.00140 -0.00140
O254 0.05010 0.05010 0.03680 0.02960 -0.00250 0.00250
O255 0.08120 0.08120 0.05800 0.04720 -0.00450 0.00450
Al256 0.04460 0.04580 0.05050 0.02290 -0.00140 -0.00280
O257 0.05010 0.04100 0.03680 0.02050 0.00250 0.00500
O258 0.08120 0.06800 0.05800 0.03400 0.00450 0.00900
Al259 0.04580 0.04460 0.05050 0.02290 0.00280 0.00140
O260 0.04100 0.05010 0.03680 0.02050 -0.00500 -0.00250
O261 0.06800 0.08120 0.05800 0.03400 -0.00900 -0.00450
Al262 0.04460 0.04460 0.05050 0.02170 -0.00140 0.00140
O263 0.05010 0.05010 0.03680 0.02960 0.00250 -0.00250
O264 0.08120 0.08120 0.05800 0.04720 0.00450 -0.00450
Al265 0.04580 0.04460 0.05050 0.02290 -0.00280 -0.00140
O266 0.04100 0.05010 0.03680 0.02050 0.00500 0.00250
O267 0.06800 0.08120 0.05800 0.03400 0.00900 0.00450
Al268 0.04460 0.04580 0.05050 0.02290 0.00140 0.00280
O269 0.05010 0.04100 0.03680 0.02050 -0.00250 -0.00500
O270 0.08120 0.06800 0.05800 0.03400 -0.00450 -0.00900
Al271 0.04460 0.04460 0.05050 0.02170 0.00140 -0.00140
O272 0.05010 0.05010 0.03680 0.02960 -0.00250 0.00250
O273 0.08120 0.08120 0.05800 0.04720 -0.00450 0.00450
Al274 0.04580 0.04460 0.05050 0.02290 0.00280 0.00140
O275 0.04100 0.05010 0.03680 0.02050 -0.00500 -0.00250
O276 0.06800 0.08120 0.05800 0.03400 -0.00900 -0.00450
Al277 0.04460 0.04580 0.05050 0.02290 -0.00140 -0.00280
O278 0.05010 0.04100 0.03680 0.02050 0.00250 0.00500
O279 0.08120 0.06800 0.05800 0.03400 0.00450 0.00900
Al280 0.04460 0.04460 0.05050 0.02170 -0.00140 0.00140
O281 0.05010 0.05010 0.03680 0.02960 0.00250 -0.00250
O282 0.08120 0.08120 0.05800 0.04720 0.00450 -0.00450
O283 0.03113 0.03113 0.05500 0.01557 0.00000 0.00000
O284 0.03113 0.03113 0.05500 0.01557 0.00000 0.00000
O285 0.03930 0.03930 0.07700 0.01670 -0.00270 0.00270
O286 0.03930 0.04520 0.07700 0.02260 -0.00270 -0.00540
O287 0.04520 0.03930 0.07700 0.02260 0.00540 0.00270
O288 0.03930 0.03930 0.07700 0.01670 0.00270 -0.00270
O289 0.03930 0.04520 0.07700 0.02260 0.00270 0.00540
O290 0.04520 0.03930 0.07700 0.02260 -0.00540 -0.00270
O291 0.03930 0.03930 0.07700 0.01670 -0.00270 0.00270
O292 0.04520 0.03930 0.07700 0.02260 0.00540 0.00270
O293 0.03930 0.04520 0.07700 0.02260 -0.00270 -0.00540
O294 0.03930 0.03930 0.07700 0.01670 0.00270 -0.00270
O295 0.04520 0.03930 0.07700 0.02260 -0.00540 -0.00270
O296 0.03930 0.04520 0.07700 0.02260 0.00270 0.00540
C297 0.05900 0.03450 0.08000 0.02950 -0.00900 -0.00450
C298 0.07100 0.05450 0.07300 0.03550 -0.02200 -0.01100
C300 0.04300 0.07120 0.03400 0.02150 -0.00100 -0.00050
C301 0.03450 0.03450 0.08000 0.00500 0.00450 -0.00450
C302 0.05450 0.05450 0.07300 0.01900 0.01100 -0.01100
C304 0.07120 0.07120 0.03400 0.04970 0.00050 -0.00050
C305 0.03450 0.05900 0.08000 0.02950 0.00450 0.00900
C306 0.05450 0.07100 0.07300 0.03550 0.01100 0.02200
C308 0.07120 0.04300 0.03400 0.02150 0.00050 0.00100
C309 0.05900 0.03450 0.08000 0.02950 0.00900 0.00450
C310 0.07100 0.05450 0.07300 0.03550 0.02200 0.01100
C312 0.04300 0.07120 0.03400 0.02150 0.00100 0.00050
C313 0.03450 0.03450 0.08000 0.00500 -0.00450 0.00450
C314 0.05450 0.05450 0.07300 0.01900 -0.01100 0.01100
C316 0.07120 0.07120 0.03400 0.04970 -0.00050 0.00050
C317 0.03450 0.05900 0.08000 0.02950 -0.00450 -0.00900
C318 0.05450 0.07100 0.07300 0.03550 -0.01100 -0.02200
C320 0.07120 0.04300 0.03400 0.02150 -0.00050 -0.00100
C321 0.03450 0.05900 0.08000 0.02950 0.00450 0.00900
C322 0.05450 0.07100 0.07300 0.03550 0.01100 0.02200
C324 0.07120 0.04300 0.03400 0.02150 0.00050 0.00100
C325 0.03450 0.03450 0.08000 0.00500 0.00450 -0.00450
C326 0.05450 0.05450 0.07300 0.01900 0.01100 -0.01100
C328 0.07120 0.07120 0.03400 0.04970 0.00050 -0.00050
C329 0.05900 0.03450 0.08000 0.02950 -0.00900 -0.00450
C330 0.07100 0.05450 0.07300 0.03550 -0.02200 -0.01100
C332 0.04300 0.07120 0.03400 0.02150 -0.00100 -0.00050
C333 0.03450 0.05900 0.08000 0.02950 -0.00450 -0.00900
C334 0.05450 0.07100 0.07300 0.03550 -0.01100 -0.02200
C336 0.07120 0.04300 0.03400 0.02150 -0.00050 -0.00100
C337 0.03450 0.03450 0.08000 0.00500 -0.00450 0.00450
C338 0.05450 0.05450 0.07300 0.01900 -0.01100 0.01100
C340 0.07120 0.07120 0.03400 0.04970 -0.00050 0.00050
C341 0.05900 0.03450 0.08000 0.02950 0.00900 0.00450
C342 0.07100 0.05450 0.07300 0.03550 0.02200 0.01100
C344 0.04300 0.07120 0.03400 0.02150 0.00100 0.00050
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
O1 Al229 1.870 1_565 S
O1 C300 1.260 . D
O2 C7 1.280 1_545 D
O2 Al268 1.939 . S
O3 Al241 1.869 1_565 S
O3 C7 1.252 . S
C4 C297 1.384 . D
C4 C6 1.421 . S
C4 H5 0.950 1_565 S
H5 C4 0.950 1_545 S
C6 C298 1.360 . D
C6 C7 1.456 . S
C7 O2 1.280 1_565 D
H8 O248 1.110 . S
H9 O232 1.110 . S
H10 O289 1.110 . S
O11 Al231 1.870 1_455 S
O11 C304 1.260 . D
O12 C17 1.280 1_655 D
O12 Al265 1.939 . S
O13 Al242 1.869 . S
O13 C17 1.252 . S
C14 C301 1.384 . D
C14 C16 1.421 . S
C14 H15 0.950 1_455 S
H15 C14 0.950 1_655 S
C16 C302 1.360 . D
C16 C17 1.456 . S
C17 O12 1.280 1_455 D
H18 O251 1.110 . S
H19 O290 1.110 . S
O20 Al233 1.870 . S
O20 C308 1.260 . D
O21 C26 1.280 . D
O21 Al271 1.939 . S
O22 Al243 1.869 . S
O22 C26 1.252 . S
C23 C305 1.384 . D
C23 C25 1.421 . S
C23 H24 0.950 . S
C25 C306 1.360 . D
C25 C26 1.456 . S
H27 O254 1.110 . S
H28 O230 1.110 . S
H29 O258 1.110 . S
O30 Al235 1.870 1_545 S
O30 C312 1.260 . D
O31 C36 1.280 1_565 D
O31 Al277 1.939 . S
O32 Al244 1.869 . S
O32 C36 1.252 . S
C33 C309 1.384 . D
C33 C35 1.421 . S
C33 H34 0.950 1_545 S
H34 C33 0.950 1_565 S
C35 C310 1.360 . D
C35 C36 1.456 . S
C36 O31 1.280 1_545 D
H37 O257 1.110 . S
H38 O238 1.110 . S
H39 O252 1.110 . S
O40 Al237 1.870 1_655 S
O40 C316 1.260 . D
O41 C46 1.280 1_455 D
O41 Al274 1.939 . S
O42 Al245 1.869 1_655 S
O42 C46 1.252 . S
C43 C313 1.384 . D
C43 C45 1.421 . S
C43 H44 0.950 1_655 S
H44 C43 0.950 1_455 S
C45 C314 1.360 . D
C45 C46 1.456 . S
C46 O41 1.280 1_655 D
H47 O260 1.110 . S
O48 Al239 1.870 . S
O48 C320 1.260 . D
O49 C54 1.280 . D
O49 Al280 1.939 . S
O50 Al246 1.869 . S
O50 C54 1.252 . S
C51 C317 1.384 . D
C51 C53 1.421 . S
C51 H52 0.950 . S
C53 C318 1.360 . D
C53 C54 1.456 . S
H55 O263 1.110 . S
H56 O285 1.110 . S
O57 Al235 1.870 1_655 S
O57 C324 1.260 . D
O58 C63 1.280 1_455 D
O58 Al250 1.939 . S
O59 Al242 1.869 1_655 S
O59 C63 1.252 . S
C60 C321 1.384 . D
C60 C62 1.421 . S
C60 H61 0.950 1_655 S
H61 C60 0.950 1_455 S
C62 C322 1.360 . D
C62 C63 1.456 . S
C63 O58 1.280 1_655 D
H64 O266 1.110 . S
H65 O240 1.110 . S
H66 O295 1.110 . S
H67 O279 1.110 . S
O68 Al239 1.870 1_545 S
O68 C328 1.260 . D
O69 C74 1.280 1_565 D
O69 Al247 1.939 . S
O70 Al241 1.869 . S
O70 C74 1.252 . S
C71 C325 1.384 . D
C71 C73 1.421 . S
C71 H72 0.950 1_545 S
H72 C71 0.950 1_565 S
C73 C326 1.360 . D
C73 C74 1.456 . S
C74 O69 1.280 1_545 D
H75 O269 1.110 . S
H76 O282 1.110 . S
O77 Al237 1.870 . S
O77 C332 1.260 . D
O78 C83 1.280 . D
O78 Al253 1.939 . S
O79 Al243 1.869 . S
O79 C83 1.252 . S
C80 C329 1.384 . D
C80 C82 1.421 . S
C80 H81 0.950 . S
C82 C330 1.360 . D
C82 C83 1.456 . S
H84 O272 1.110 . S
H85 O236 1.110 . S
O86 Al229 1.870 1_455 S
O86 C336 1.260 . D
O87 C92 1.280 1_655 D
O87 Al259 1.939 . S
O88 Al245 1.869 1_556 S
O88 C92 1.252 . S
C89 C333 1.384 . D
C89 C91 1.421 . S
C89 H90 0.950 1_455 S
H90 C89 0.950 1_655 S
C91 C334 1.360 . D
C91 C92 1.456 . S
C92 O87 1.280 1_455 D
H93 O275 1.110 . S
H94 O234 1.110 . S
O95 Al233 1.870 1_565 S
O95 C340 1.260 . D
O96 C101 1.280 1_545 D
O96 Al256 1.939 . S
O97 Al244 1.869 1_566 S
O97 C101 1.252 . S
C98 C337 1.384 . D
C98 C100 1.421 . S
C98 H99 0.950 1_565 S
H99 C98 0.950 1_545 S
C100 C338 1.360 . D
C100 C101 1.456 . S
C101 O96 1.280 1_565 D
H102 O278 1.110 . S
H103 O273 1.107 . S
O104 Al231 1.870 . S
O104 C344 1.260 . D
O105 C110 1.280 . D
O105 Al262 1.939 . S
O106 Al246 1.869 1_556 S
O106 C110 1.252 . S
C107 C341 1.384 . D
C107 C109 1.421 . S
C107 H108 0.950 . S
C109 C342 1.360 . D
C109 C110 1.456 . S
H111 O281 1.110 . S
H112 O291 1.110 . S
H113 O267 1.110 . S
O114 Al235 1.870 1_545 S
O114 C332 1.260 . S
O115 C120 1.280 1_565 D
O115 Al247 1.939 . S
O116 Al241 1.869 . S
O116 C120 1.252 . S
C117 C329 1.384 . S
C117 C119 1.421 . D
C117 H118 0.950 1_545 S
H118 C117 0.950 1_565 S
C119 C330 1.360 . S
C119 C120 1.456 . S
C120 O115 1.280 1_545 D
H121 O269 1.110 . S
H122 O238 1.110 . S
H123 O296 1.110 . S
H124 O276 1.110 . S
O125 Al237 1.870 1_655 S
O125 C328 1.260 . S
O126 C131 1.280 1_455 D
O126 Al250 1.939 . S
O127 Al242 1.869 1_655 S
O127 C131 1.252 . S
C128 C325 1.384 . S
C128 C130 1.421 . D
C128 H129 0.950 1_655 S
H129 C128 0.950 1_455 S
C130 C326 1.360 . S
C130 C131 1.456 . S
C131 O126 1.280 1_655 D
H132 O266 1.110 . S
O133 Al239 1.870 . S
O133 C324 1.260 . S
O134 C139 1.280 . D
O134 Al253 1.939 . S
O135 Al243 1.869 . S
O135 C139 1.252 . S
C136 C321 1.384 . S
C136 C138 1.421 . D
C136 H137 0.950 . S
C138 C322 1.360 . S
C138 C139 1.456 . S
H140 O272 1.110 . S
H141 O294 1.110 . S
O142 Al229 1.870 1_565 S
O142 C344 1.260 . S
O143 C148 1.280 1_545 D
O143 Al256 1.939 . S
O144 Al244 1.869 1_566 S
O144 C148 1.252 . S
C145 C341 1.384 . S
C145 C147 1.421 . D
C145 H146 0.950 1_565 S
H146 C145 0.950 1_545 S
C147 C342 1.360 . S
C147 C148 1.456 . S
C148 O143 1.280 1_565 D
H149 O278 1.110 . S
H150 O232 1.110 . S
H151 O293 1.110 . S
O152 Al231 1.870 1_455 S
O152 C340 1.260 . S
O153 C158 1.280 1_655 D
O153 Al259 1.939 . S
O154 Al245 1.869 1_556 S
O154 C158 1.252 . S
C155 C337 1.384 . S
C155 C157 1.421 . D
C155 H156 0.950 1_455 S
H156 C155 0.950 1_655 S
C157 C338 1.360 . S
C157 C158 1.456 . S
C158 O153 1.280 1_455 D
H159 O275 1.110 . S
H160 O292 1.110 . S
O161 Al233 1.870 . S
O161 C336 1.260 . S
O162 C167 1.280 . D
O162 Al262 1.939 . S
O163 Al246 1.869 1_556 S
O163 C167 1.252 . S
C164 C333 1.384 . S
C164 C166 1.421 . D
C164 H165 0.950 . S
C166 C334 1.360 . S
C166 C167 1.456 . S
H168 O281 1.110 . S
H169 O230 1.110 . S
H170 O270 1.110 . S
O171 Al229 1.870 1_455 S
O171 C308 1.260 . S
O172 C177 1.280 1_655 D
O172 Al265 1.939 . S
O173 Al242 1.869 . S
O173 C177 1.252 . S
C174 C305 1.384 . S
C174 C176 1.421 . D
C174 H175 0.950 1_455 S
H175 C174 0.950 1_655 S
C176 C306 1.360 . S
C176 C177 1.456 . S
C177 O172 1.280 1_455 D
H178 O251 1.110 . S
H179 O234 1.110 . S
O180 Al233 1.870 1_565 S
O180 C304 1.260 . S
O181 C186 1.280 1_545 D
O181 Al268 1.939 . S
O182 Al241 1.869 1_565 S
O182 C186 1.252 . S
C183 C301 1.384 . S
C183 C185 1.421 . D
C183 H184 0.950 1_565 S
H184 C183 0.950 1_545 S
C185 C302 1.360 . S
C185 C186 1.456 . S
C186 O181 1.280 1_565 D
H187 O248 1.110 . S
H188 O264 1.107 . S
O189 Al231 1.870 . S
O189 C300 1.260 . S
O190 C195 1.280 . D
O190 Al271 1.939 . S
O191 Al243 1.869 . S
O191 C195 1.252 . S
C192 C297 1.384 . S
C192 C194 1.421 . D
C192 H193 0.950 . S
C194 C298 1.360 . S
C194 C195 1.456 . S
H196 O254 1.110 . S
H197 O288 1.110 . S
H198 O261 1.110 . S
O199 Al235 1.870 1_655 S
O199 C320 1.260 . S
O200 C205 1.280 1_455 D
O200 Al274 1.939 . S
O201 Al245 1.869 1_655 S
O201 C205 1.252 . S
C202 C317 1.384 . S
C202 C204 1.421 . D
C202 H203 0.950 1_655 S
H203 C202 0.950 1_455 S
C204 C318 1.360 . S
C204 C205 1.456 . S
C205 O200 1.280 1_655 D
H206 O260 1.110 . S
H207 O240 1.110 . S
H208 O287 1.110 . S
H209 O249 1.110 . S
O210 Al239 1.870 1_545 S
O210 C316 1.260 . S
O211 C216 1.280 1_565 D
O211 Al277 1.939 . S
O212 Al244 1.869 . S
O212 C216 1.252 . S
C213 C313 1.384 . S
C213 C215 1.421 . D
C213 H214 0.950 1_545 S
H214 C213 0.950 1_565 S
C215 C314 1.360 . S
C215 C216 1.456 . S
C216 O211 1.280 1_545 D
H217 O257 1.110 . S
H218 O286 1.110 . S
H219 O255 1.110 . S
O220 Al237 1.870 . S
O220 C312 1.260 . S
O221 C226 1.280 . D
O221 Al280 1.939 . S
O222 Al246 1.869 . S
O222 C226 1.252 . S
C223 C309 1.384 . S
C223 C225 1.421 . D
C223 H224 0.950 . S
C225 C310 1.360 . S
C225 C226 1.456 . S
H227 O263 1.110 . S
H228 O236 1.110 . S
Al229 O283 1.831 1_655 S
Al229 O1 1.870 1_545 S
Al229 O86 1.870 1_655 S
Al229 O142 1.870 1_545 S
Al229 O171 1.870 1_655 S
Al229 O230 1.850 . S
Al231 O283 1.831 1_665 S
Al231 O11 1.870 1_655 S
Al231 O152 1.870 1_655 S
Al231 O232 1.850 . S
Al233 O283 1.831 . S
Al233 O95 1.870 1_545 S
Al233 O180 1.870 1_545 S
Al233 O234 1.850 . S
Al235 O284 1.831 1_565 S
Al235 O30 1.870 1_565 S
Al235 O57 1.870 1_455 S
Al235 O114 1.870 1_565 S
Al235 O199 1.870 1_455 S
Al235 O236 1.850 . S
Al237 O284 1.831 . S
Al237 O40 1.870 1_455 S
Al237 O125 1.870 1_455 S
Al237 O238 1.850 . S
Al239 O284 1.831 1_665 S
Al239 O68 1.870 1_565 S
Al239 O210 1.870 1_565 S
Al239 O240 1.850 . S
Al241 O248 1.842 1_545 S
Al241 O269 1.842 . S
Al241 O3 1.869 1_545 S
Al241 O182 1.869 1_545 S
Al242 O251 1.842 . S
Al242 O266 1.842 1_455 S
Al242 O59 1.869 1_455 S
Al242 O127 1.869 1_455 S
Al243 O254 1.842 . S
Al243 O272 1.842 . S
Al244 O257 1.842 1_554 S
Al244 O278 1.842 1_545 S
Al244 O97 1.869 1_544 S
Al244 O144 1.869 1_544 S
Al245 O260 1.842 1_454 S
Al245 O275 1.842 . S
Al245 O42 1.869 1_455 S
Al245 O88 1.869 1_554 S
Al245 O154 1.869 1_554 S
Al245 O201 1.869 1_455 S
Al246 O263 1.842 1_554 S
Al246 O281 1.842 . S
Al246 O106 1.869 1_554 S
Al246 O163 1.869 1_554 S
Al247 O285 1.954 . S
Al247 O287 1.954 . S
Al247 O248 1.871 . S
Al247 O249 1.850 . S
O248 Al241 1.842 1_565 S
Al250 O286 1.954 . S
Al250 O285 1.954 . S
Al250 O251 1.871 . S
Al250 O252 1.942 . S
Al253 O287 1.954 . S
Al253 O286 1.954 . S
Al253 O254 1.871 . S
Al253 O255 1.942 . S
Al256 O288 1.954 . S
Al256 O290 1.954 . S
Al256 O257 1.871 . S
Al256 O258 1.850 . S
O257 Al244 1.842 1_556 S
Al259 O289 1.954 . S
Al259 O288 1.954 . S
Al259 O260 1.871 . S
Al259 O261 1.850 . S
O260 Al245 1.842 1_656 S
Al262 O290 1.954 . S
Al262 O289 1.954 . S
Al262 O263 1.871 . S
Al262 O264 1.850 . S
O263 Al246 1.842 1_556 S
Al265 O291 1.954 . S
Al265 O293 1.954 . S
Al265 O266 1.871 . S
Al265 O267 1.850 . S
O266 Al242 1.842 1_655 S
Al268 O292 1.954 . S
Al268 O291 1.954 . S
Al268 O269 1.871 . S
Al268 O270 1.850 . S
Al271 O293 1.954 . S
Al271 O292 1.954 . S
Al271 O272 1.871 . S
Al271 O273 1.850 . S
Al274 O294 1.954 . S
Al274 O296 1.954 . S
Al274 O275 1.871 . S
Al274 O276 1.942 . S
Al277 O295 1.954 . S
Al277 O294 1.954 . S
Al277 O278 1.871 . S
Al277 O279 1.850 . S
O278 Al244 1.842 1_565 S
Al280 O296 1.954 . S
Al280 O295 1.954 . S
Al280 O281 1.871 . S
Al280 O282 1.942 . S
O283 Al229 1.831 1_455 S
O283 Al231 1.831 1_445 S
O284 Al235 1.831 1_545 S
O284 Al239 1.831 1_445 S
C297 C300 1.499 . S
C298 H299 0.949 . S
C301 C304 1.499 . S
C302 H303 0.949 . S
C305 C308 1.499 . S
C306 H307 0.949 . S
C309 C312 1.499 . S
C310 H311 0.949 . S
C313 C316 1.499 . S
C314 H315 0.949 . S
C317 C320 1.499 . S
C318 H319 0.949 . S
C321 C324 1.499 . S
C322 H323 0.949 . S
C325 C328 1.499 . S
C326 H327 0.949 . S
C329 C332 1.499 . S
C330 H331 0.949 . S
C333 C336 1.499 . S
C334 H335 0.949 . S
C337 C340 1.499 . S
C338 H339 0.949 . S
C341 C344 1.499 . S
C342 H343 0.949 . S
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