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| Original file line number | Diff line number | Diff line change |
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| data_Molecule from CHK | ||
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| _cell_length_a 30.323233 | ||
| _cell_length_b 30.162803 | ||
| _cell_length_c 7.999823 | ||
| _cell_angle_alpha 106.384919 | ||
| _cell_angle_beta 55.855804 | ||
| _cell_angle_gamma 120.176002 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _symmetry_Int_Tables_number 1 | ||
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| loop_ | ||
| _symmetry_equiv_pos_as_xyz | ||
| x,y,z | ||
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| loop_ | ||
| _atom_site_label | ||
| _atom_site_type_symbol | ||
| _atom_site_fract_x | ||
| _atom_site_fract_y | ||
| _atom_site_fract_z | ||
| B0 B 0.110386 0.554958 0.265773 | ||
| B1 B 0.889613 0.445042 0.234230 | ||
| B2 B 0.444573 0.554958 0.234217 | ||
| B3 B 0.555426 0.445042 0.265785 | ||
| B4 B 0.443261 0.886518 0.249986 | ||
| B5 B 0.556740 0.113482 0.250009 | ||
| O6 O 0.610838 0.143901 0.242275 | ||
| O7 O 0.389163 0.856099 0.257721 | ||
| O8 O 0.857985 0.467886 0.244723 | ||
| O9 O 0.142015 0.532114 0.255280 | ||
| O10 O 0.530989 0.391870 0.278223 | ||
| O11 O 0.469011 0.608130 0.221778 | ||
| O12 O 0.139122 0.608130 0.278202 | ||
| O13 O 0.860878 0.391870 0.221799 | ||
| O14 O 0.466941 0.856099 0.242246 | ||
| O15 O 0.533060 0.143901 0.257749 | ||
| O16 O 0.390101 0.532114 0.244712 | ||
| O17 O 0.609899 0.467886 0.255290 | ||
| C18 C 0.947016 0.473670 0.243285 | ||
| C19 C 0.052984 0.526330 0.256718 | ||
| C20 C 0.526653 0.473670 0.256724 | ||
| C21 C 0.473347 0.526330 0.243278 | ||
| C22 C 0.527193 0.054386 0.250003 | ||
| C23 C 0.472808 0.945614 0.249991 | ||
| C24 C 0.472531 0.026679 0.256282 | ||
| C25 C 0.527470 0.973321 0.243712 | ||
| C26 C 0.976224 0.446793 0.226472 | ||
| C27 C 0.023775 0.553207 0.273531 | ||
| C28 C 0.555617 0.527328 0.232944 | ||
| C29 C 0.444382 0.472672 0.267058 | ||
| C30 C 0.028289 0.472672 0.232947 | ||
| C31 C 0.971711 0.527328 0.267055 | ||
| C32 C 0.445853 0.973321 0.256276 | ||
| C33 C 0.554148 0.026679 0.243718 | ||
| C34 C 0.529432 0.553207 0.226463 | ||
| C35 C 0.470568 0.446793 0.273539 | ||
| C36 C 0.620706 0.193867 0.244716 | ||
| C37 C 0.379294 0.806133 0.255281 | ||
| C38 C 0.808650 0.428144 0.241671 | ||
| C39 C 0.191349 0.571856 0.258331 | ||
| C40 C 0.571603 0.381805 0.270698 | ||
| C41 C 0.428396 0.618195 0.229304 | ||
| C42 C 0.189801 0.618194 0.270674 | ||
| C43 C 0.810199 0.381806 0.229327 | ||
| C44 C 0.426844 0.806133 0.244684 | ||
| C45 C 0.573157 0.193867 0.255312 | ||
| C46 C 0.380508 0.571856 0.241654 | ||
| C47 C 0.619491 0.428144 0.258348 | ||
| C48 C 0.667647 0.238348 0.238547 | ||
| C49 C 0.332353 0.761652 0.261451 | ||
| C50 C 0.763605 0.429938 0.247892 | ||
| C51 C 0.236395 0.570062 0.252110 | ||
| C52 C 0.569556 0.335610 0.272138 | ||
| C53 C 0.430444 0.664390 0.227863 | ||
| C54 C 0.233950 0.664390 0.272108 | ||
| C55 C 0.766050 0.335610 0.227892 | ||
| C56 C 0.429304 0.761652 0.238514 | ||
| C57 C 0.570696 0.238348 0.261484 | ||
| C58 C 0.333669 0.570062 0.247874 | ||
| C59 C 0.666330 0.429938 0.252128 | ||
| C60 C 0.668014 0.286318 0.243874 | ||
| C61 C 0.331986 0.713682 0.256125 | ||
| C62 C 0.715992 0.382966 0.246381 | ||
| C63 C 0.284008 0.617034 0.253620 | ||
| C64 C 0.617849 0.334639 0.260594 | ||
| C65 C 0.382151 0.665361 0.239407 | ||
| C66 C 0.283214 0.665361 0.260565 | ||
| C67 C 0.716786 0.334639 0.239436 | ||
| C68 C 0.381700 0.713682 0.243842 | ||
| C69 C 0.618300 0.286318 0.256157 | ||
| C70 C 0.333029 0.617034 0.246358 | ||
| C71 C 0.666971 0.382966 0.253644 | ||
| H72 H 0.447423 0.405434 0.291831 | ||
| H73 H 0.552576 0.594566 0.208171 | ||
| H74 H 0.596035 0.047020 0.240316 | ||
| H75 H 0.403966 0.952980 0.259679 | ||
| H76 H 0.949998 0.548770 0.279847 | ||
| H77 H 0.050002 0.451230 0.220156 | ||
| H78 H 0.401227 0.451230 0.279851 | ||
| H79 H 0.598772 0.548770 0.220151 | ||
| H80 H 0.041991 0.594565 0.291816 | ||
| H81 H 0.958009 0.405435 0.208187 | ||
| H82 H 0.549016 0.952980 0.240305 | ||
| H83 H 0.450985 0.047020 0.259689 | ||
| H84 H 0.530962 0.301950 0.280012 | ||
| H85 H 0.469038 0.698050 0.219988 | ||
| H86 H 0.702055 0.234469 0.232079 | ||
| H87 H 0.297946 0.765531 0.267919 | ||
| H88 H 0.766218 0.467508 0.257493 | ||
| H89 H 0.233781 0.532492 0.242510 | ||
| H90 H 0.298712 0.532492 0.257480 | ||
| H91 H 0.701287 0.467508 0.242522 | ||
| H92 H 0.229016 0.698050 0.279978 | ||
| H93 H 0.770984 0.301950 0.220022 | ||
| H94 H 0.467590 0.765531 0.232047 | ||
| H95 H 0.532411 0.234469 0.267951 | ||
| B96 B 0.110386 0.554958 0.765773 | ||
| B97 B 0.889613 0.445042 0.734230 | ||
| B98 B 0.444573 0.554958 0.734217 | ||
| B99 B 0.555426 0.445042 0.765785 | ||
| B100 B 0.443261 0.886518 0.749986 | ||
| B101 B 0.556740 0.113482 0.750009 | ||
| O102 O 0.610838 0.143901 0.742275 | ||
| O103 O 0.389163 0.856099 0.757721 | ||
| O104 O 0.857985 0.467886 0.744723 | ||
| O105 O 0.142015 0.532114 0.755280 | ||
| O106 O 0.530989 0.391870 0.778223 | ||
| O107 O 0.469011 0.608130 0.721778 | ||
| O108 O 0.139122 0.608130 0.778203 | ||
| O109 O 0.860878 0.391870 0.721799 | ||
| O110 O 0.466941 0.856099 0.742246 | ||
| O111 O 0.533060 0.143901 0.757749 | ||
| O112 O 0.390100 0.532114 0.744712 | ||
| O113 O 0.609899 0.467886 0.755291 | ||
| C114 C 0.947016 0.473670 0.743285 | ||
| C115 C 0.052984 0.526330 0.756718 | ||
| C116 C 0.526653 0.473670 0.756724 | ||
| C117 C 0.473347 0.526330 0.743278 | ||
| C118 C 0.527193 0.054386 0.750003 | ||
| C119 C 0.472808 0.945614 0.749991 | ||
| C120 C 0.472531 0.026679 0.756282 | ||
| C121 C 0.527470 0.973321 0.743712 | ||
| C122 C 0.976224 0.446793 0.726472 | ||
| C123 C 0.023775 0.553207 0.773531 | ||
| C124 C 0.555617 0.527328 0.732944 | ||
| C125 C 0.444382 0.472672 0.767058 | ||
| C126 C 0.028289 0.472672 0.732948 | ||
| C127 C 0.971711 0.527328 0.767056 | ||
| C128 C 0.445853 0.973321 0.756276 | ||
| C129 C 0.554148 0.026679 0.743718 | ||
| C130 C 0.529432 0.553207 0.726463 | ||
| C131 C 0.470567 0.446793 0.773539 | ||
| C132 C 0.620706 0.193867 0.744716 | ||
| C133 C 0.379294 0.806133 0.755281 | ||
| C134 C 0.808650 0.428144 0.741671 | ||
| C135 C 0.191349 0.571856 0.758331 | ||
| C136 C 0.571603 0.381805 0.770698 | ||
| C137 C 0.428396 0.618195 0.729304 | ||
| C138 C 0.189801 0.618194 0.770674 | ||
| C139 C 0.810199 0.381806 0.729327 | ||
| C140 C 0.426844 0.806133 0.744684 | ||
| C141 C 0.573157 0.193867 0.755312 | ||
| C142 C 0.380508 0.571856 0.741654 | ||
| C143 C 0.619491 0.428144 0.758348 | ||
| C144 C 0.667647 0.238348 0.738547 | ||
| C145 C 0.332353 0.761652 0.761451 | ||
| C146 C 0.763605 0.429938 0.747892 | ||
| C147 C 0.236395 0.570062 0.752110 | ||
| C148 C 0.569556 0.335610 0.772137 | ||
| C149 C 0.430443 0.664390 0.727863 | ||
| C150 C 0.233950 0.664390 0.772108 | ||
| C151 C 0.766050 0.335610 0.727892 | ||
| C152 C 0.429304 0.761652 0.738514 | ||
| C153 C 0.570696 0.238348 0.761484 | ||
| C154 C 0.333669 0.570062 0.747874 | ||
| C155 C 0.666330 0.429938 0.752128 | ||
| C156 C 0.668014 0.286318 0.743874 | ||
| C157 C 0.331986 0.713682 0.756125 | ||
| C158 C 0.715992 0.382966 0.746381 | ||
| C159 C 0.284008 0.617034 0.753620 | ||
| C160 C 0.617849 0.334639 0.760594 | ||
| C161 C 0.382151 0.665361 0.739407 | ||
| C162 C 0.283214 0.665361 0.760565 | ||
| C163 C 0.716786 0.334639 0.739436 | ||
| C164 C 0.381700 0.713682 0.743842 | ||
| C165 C 0.618300 0.286318 0.756157 | ||
| C166 C 0.333029 0.617034 0.746358 | ||
| C167 C 0.666971 0.382966 0.753644 | ||
| H168 H 0.447423 0.405434 0.791831 | ||
| H169 H 0.552576 0.594566 0.708171 | ||
| H170 H 0.596035 0.047020 0.740316 | ||
| H171 H 0.403966 0.952980 0.759679 | ||
| H172 H 0.949998 0.548770 0.779847 | ||
| H173 H 0.050002 0.451230 0.720156 | ||
| H174 H 0.401227 0.451230 0.779851 | ||
| H175 H 0.598772 0.548770 0.720151 | ||
| H176 H 0.041991 0.594565 0.791816 | ||
| H177 H 0.958009 0.405435 0.708187 | ||
| H178 H 0.549016 0.952980 0.740305 | ||
| H179 H 0.450985 0.047020 0.759689 | ||
| H180 H 0.530962 0.301950 0.780012 | ||
| H181 H 0.469038 0.698050 0.719988 | ||
| H182 H 0.702055 0.234469 0.732079 | ||
| H183 H 0.297946 0.765531 0.767919 | ||
| H184 H 0.766218 0.467508 0.757493 | ||
| H185 H 0.233781 0.532492 0.742510 | ||
| H186 H 0.298712 0.532492 0.757480 | ||
| H187 H 0.701287 0.467508 0.742523 | ||
| H188 H 0.229016 0.698050 0.779978 | ||
| H189 H 0.770984 0.301950 0.720022 | ||
| H190 H 0.467590 0.765531 0.732047 | ||
| H191 H 0.532411 0.234469 0.767951 |
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