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Running
| 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 | |