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| data_Zn-CFA-1-OH | |
| _audit_creation_date 2024-02-27 | |
| _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 17.7500 | |
| _cell_length_b 17.7500 | |
| _cell_length_c 19.1920 | |
| _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 | |
| C1 C 0.13251 0.47278 0.60099 0.01267 Uiso 1.00 | |
| C2 C 0.52717 0.65924 0.60145 0.01267 Uiso 1.00 | |
| C3 C 0.34054 0.86768 0.60110 0.01267 Uiso 1.00 | |
| C4 C 0.47278 0.13251 0.39901 0.01267 Uiso 1.00 | |
| C5 C 0.65924 0.52717 0.39855 0.01267 Uiso 1.00 | |
| C6 C 0.86768 0.34054 0.39890 0.01267 Uiso 1.00 | |
| C7 C 0.18881 0.43840 0.60309 0.01267 Uiso 1.00 | |
| C8 C 0.56134 0.74988 0.60338 0.01267 Uiso 1.00 | |
| C9 C 0.24988 0.81128 0.60314 0.01267 Uiso 1.00 | |
| C10 C 0.43840 0.18881 0.39691 0.01267 Uiso 1.00 | |
| C11 C 0.74988 0.56134 0.39662 0.01267 Uiso 1.00 | |
| C12 C 0.81128 0.24988 0.39686 0.01267 Uiso 1.00 | |
| C13 C 0.16934 0.36248 0.56642 0.01267 Uiso 1.00 | |
| C14 C 0.63720 0.80647 0.56673 0.01267 Uiso 1.00 | |
| C15 C 0.19332 0.83058 0.56649 0.01267 Uiso 1.00 | |
| C16 C 0.36248 0.16934 0.43358 0.01267 Uiso 1.00 | |
| C17 C 0.80647 0.63720 0.43327 0.01267 Uiso 1.00 | |
| C18 C 0.83058 0.19332 0.43351 0.01267 Uiso 1.00 | |
| C19 C 0.09438 0.32519 0.52709 0.01267 Uiso 1.00 | |
| C20 C 0.67462 0.76899 0.52736 0.01267 Uiso 1.00 | |
| C21 C 0.23088 0.90552 0.52715 0.01267 Uiso 1.00 | |
| C22 C 0.32519 0.09438 0.47291 0.01267 Uiso 1.00 | |
| C23 C 0.76899 0.67462 0.47264 0.01267 Uiso 1.00 | |
| C24 C 0.90551 0.23088 0.47286 0.01267 Uiso 1.00 | |
| C25 C 0.03841 0.36098 0.52299 0.01267 Uiso 1.00 | |
| C26 C 0.63892 0.67723 0.52316 0.01267 Uiso 1.00 | |
| C27 C 0.32263 0.96162 0.52307 0.01267 Uiso 1.00 | |
| C28 C 0.36098 0.03841 0.47701 0.01267 Uiso 1.00 | |
| C29 C 0.67723 0.63892 0.47685 0.01267 Uiso 1.00 | |
| C30 C 0.96162 0.32263 0.47693 0.01267 Uiso 1.00 | |
| C31 C 0.05648 0.43436 0.56136 0.01267 Uiso 1.00 | |
| C32 C 0.56569 0.62180 0.56167 0.01267 Uiso 1.00 | |
| C33 C 0.37804 0.94371 0.56146 0.01267 Uiso 1.00 | |
| C34 C 0.43436 0.05648 0.43864 0.01267 Uiso 1.00 | |
| C35 C 0.62180 0.56569 0.43833 0.01267 Uiso 1.00 | |
| C36 C 0.94371 0.37804 0.43854 0.01267 Uiso 1.00 | |
| C37 C 0.09165 0.61513 0.83198 0.01267 Uiso 1.00 | |
| C38 C 0.38223 0.47632 0.83322 0.01267 Uiso 1.00 | |
| C39 C 0.52377 0.90807 0.83233 0.01267 Uiso 1.00 | |
| C40 C 0.61513 0.09165 0.16802 0.01267 Uiso 1.00 | |
| C41 C 0.47632 0.38224 0.16679 0.01267 Uiso 1.00 | |
| C42 C 0.90807 0.52377 0.16767 0.01267 Uiso 1.00 | |
| C43 C 0.14157 0.62308 0.89145 0.01267 Uiso 1.00 | |
| C44 C 0.37545 0.51853 0.89300 0.01267 Uiso 1.00 | |
| C45 C 0.48126 0.85826 0.89172 0.01267 Uiso 1.00 | |
| C46 C 0.62308 0.14157 0.10855 0.01267 Uiso 1.00 | |
| C47 C 0.51853 0.37545 0.10700 0.01267 Uiso 1.00 | |
| C48 C 0.85826 0.48126 0.10828 0.01267 Uiso 1.00 | |
| C49 C 0.10720 0.60993 0.95871 0.01267 Uiso 1.00 | |
| C50 C 0.38919 0.49669 0.95983 0.01267 Uiso 1.00 | |
| C51 C 0.50192 0.89238 0.95910 0.01267 Uiso 1.00 | |
| C52 C 0.60993 0.10720 0.04130 0.01267 Uiso 1.00 | |
| C53 C 0.49669 0.38919 0.04017 0.01267 Uiso 1.00 | |
| C54 C 0.89238 0.50192 0.04090 0.01267 Uiso 1.00 | |
| C55 C 0.02065 0.58763 0.96512 0.01267 Uiso 1.00 | |
| C56 C 0.40977 0.43115 0.96556 0.01267 Uiso 1.00 | |
| C57 C 0.56671 0.97874 0.96561 0.01267 Uiso 1.00 | |
| C58 C 0.58763 0.02065 0.03488 0.01267 Uiso 1.00 | |
| C59 C 0.43115 0.40977 0.03444 0.01267 Uiso 1.00 | |
| C60 C 0.97874 0.56671 0.03439 0.01267 Uiso 1.00 | |
| C61 C 0.97123 0.58133 0.90446 0.01267 Uiso 1.00 | |
| C62 C 0.41439 0.38765 0.90455 0.01267 Uiso 1.00 | |
| C63 C 0.61033 0.02818 0.90506 0.01267 Uiso 1.00 | |
| C64 C 0.58132 0.97123 0.09554 0.01267 Uiso 1.00 | |
| C65 C 0.38765 0.41439 0.09545 0.01267 Uiso 1.00 | |
| C66 C 0.02818 0.61033 0.09494 0.01267 Uiso 1.00 | |
| C67 C 0.00475 0.59477 0.83802 0.01267 Uiso 1.00 | |
| C68 C 0.40121 0.40880 0.83841 0.01267 Uiso 1.00 | |
| C69 C 0.59049 0.99487 0.83854 0.01267 Uiso 1.00 | |
| C70 C 0.59477 0.00475 0.16198 0.01267 Uiso 1.00 | |
| C71 C 0.40880 0.40121 0.16159 0.01267 Uiso 1.00 | |
| C72 C 0.99487 0.59049 0.16146 0.01267 Uiso 1.00 | |
| H73 H 0.63846 0.32288 0.95223 0.01267 Uiso 1.00 | |
| H74 H 0.32288 0.63846 0.04777 0.01267 Uiso 1.00 | |
| H75 H 0.61542 0.00736 0.40399 0.01267 Uiso 1.00 | |
| H76 H 0.99385 0.60840 0.40307 0.01267 Uiso 1.00 | |
| H77 H 0.39126 0.38543 0.40039 0.01267 Uiso 1.00 | |
| H78 H 0.00736 0.61542 0.59601 0.01267 Uiso 1.00 | |
| H79 H 0.60840 0.99385 0.59693 0.01267 Uiso 1.00 | |
| H80 H 0.38543 0.39126 0.59961 0.01267 Uiso 1.00 | |
| H81 H 0.21170 0.33489 0.56893 0.01267 Uiso 1.00 | |
| H82 H 0.66452 0.87637 0.56937 0.01267 Uiso 1.00 | |
| H83 H 0.12341 0.78803 0.56904 0.01267 Uiso 1.00 | |
| H84 H 0.33489 0.21170 0.43107 0.01267 Uiso 1.00 | |
| H85 H 0.87637 0.66452 0.43063 0.01267 Uiso 1.00 | |
| H86 H 0.78803 0.12341 0.43096 0.01267 Uiso 1.00 | |
| H87 H 0.07809 0.26752 0.49664 0.01267 Uiso 1.00 | |
| H88 H 0.73228 0.81052 0.49696 0.01267 Uiso 1.00 | |
| H89 H 0.18942 0.92163 0.49663 0.01267 Uiso 1.00 | |
| H90 H 0.26752 0.07809 0.50336 0.01267 Uiso 1.00 | |
| H91 H 0.81052 0.73228 0.50304 0.01267 Uiso 1.00 | |
| H92 H 0.92163 0.18942 0.50338 0.01267 Uiso 1.00 | |
| H93 H 0.01291 0.46062 0.56161 0.01267 Uiso 1.00 | |
| H94 H 0.53969 0.55202 0.56179 0.01267 Uiso 1.00 | |
| H95 H 0.44784 0.98737 0.56164 0.01267 Uiso 1.00 | |
| H96 H 0.46062 0.01291 0.43839 0.01267 Uiso 1.00 | |
| H97 H 0.55202 0.53969 0.43821 0.01267 Uiso 1.00 | |
| H98 H 0.98737 0.44784 0.43837 0.01267 Uiso 1.00 | |
| H99 H 0.14705 0.61492 1.00324 0.01267 Uiso 1.00 | |
| H100 H 0.38769 0.53261 1.00499 0.01267 Uiso 1.00 | |
| H101 H 0.46562 0.85264 1.00331 0.01267 Uiso 1.00 | |
| H102 H 0.61492 0.14705 -0.00324 0.01267 Uiso 1.00 | |
| H103 H 0.53261 0.38769 -0.00499 0.01267 Uiso 1.00 | |
| H104 H 0.85264 0.46562 -0.00331 0.01267 Uiso 1.00 | |
| H105 H 0.90433 0.56575 0.91138 0.01267 Uiso 1.00 | |
| H106 H 0.42832 0.33513 0.91094 0.01267 Uiso 1.00 | |
| H107 H 0.66186 0.09497 0.91211 0.01267 Uiso 1.00 | |
| H108 H 0.56575 0.90433 0.08862 0.01267 Uiso 1.00 | |
| H109 H 0.33513 0.42832 0.08906 0.01267 Uiso 1.00 | |
| H110 H 0.09497 0.66186 0.08789 0.01267 Uiso 1.00 | |
| H111 H 0.96647 0.58994 0.79241 0.01267 Uiso 1.00 | |
| H112 H 0.40509 0.37550 0.79231 0.01267 Uiso 1.00 | |
| H113 H 0.62424 0.03324 0.79304 0.01267 Uiso 1.00 | |
| H114 H 0.58994 0.96647 0.20759 0.01267 Uiso 1.00 | |
| H115 H 0.37550 0.40509 0.20769 0.01267 Uiso 1.00 | |
| H116 H 0.03324 0.62424 0.20696 0.01267 Uiso 1.00 | |
| N117 N 0.25674 0.49225 0.64454 0.01267 Uiso 1.00 | |
| N118 N 0.50751 0.76408 0.64475 0.01267 Uiso 1.00 | |
| N119 N 0.23574 0.74326 0.64447 0.01267 Uiso 1.00 | |
| N120 N 0.49225 0.25674 0.35546 0.01267 Uiso 1.00 | |
| N121 N 0.76408 0.50751 0.35525 0.01267 Uiso 1.00 | |
| N122 N 0.74326 0.23574 0.35553 0.01267 Uiso 1.00 | |
| N123 N 0.24275 0.55512 0.66652 0.01267 Uiso 1.00 | |
| N124 N 0.44483 0.68730 0.66694 0.01267 Uiso 1.00 | |
| N125 N 0.31262 0.75734 0.66644 0.01267 Uiso 1.00 | |
| N126 N 0.55512 0.24275 0.33348 0.01267 Uiso 1.00 | |
| N127 N 0.68730 0.44483 0.33306 0.01267 Uiso 1.00 | |
| N128 N 0.75734 0.31262 0.33356 0.01267 Uiso 1.00 | |
| N129 N 0.16861 0.54513 0.64175 0.01267 Uiso 1.00 | |
| N130 N 0.45493 0.62308 0.64236 0.01267 Uiso 1.00 | |
| N131 N 0.37683 0.83158 0.64181 0.01267 Uiso 1.00 | |
| N132 N 0.54513 0.16861 0.35825 0.01267 Uiso 1.00 | |
| N133 N 0.62308 0.45493 0.35764 0.01267 Uiso 1.00 | |
| N134 N 0.83158 0.37683 0.35819 0.01267 Uiso 1.00 | |
| N135 N 0.14403 0.62971 0.77592 0.01267 Uiso 1.00 | |
| N136 N 0.36824 0.51498 0.77747 0.01267 Uiso 1.00 | |
| N137 N 0.48603 0.85580 0.77619 0.01267 Uiso 1.00 | |
| N138 N 0.62971 0.14403 0.22408 0.01267 Uiso 1.00 | |
| N139 N 0.51498 0.36825 0.22253 0.01267 Uiso 1.00 | |
| N140 N 0.85580 0.48603 0.22381 0.01267 Uiso 1.00 | |
| N141 N 0.22093 0.64541 0.79950 0.01267 Uiso 1.00 | |
| N142 N 0.35368 0.57666 0.80145 0.01267 Uiso 1.00 | |
| N143 N 0.42437 0.77904 0.79964 0.01267 Uiso 1.00 | |
| N144 N 0.64541 0.22093 0.20050 0.01267 Uiso 1.00 | |
| N145 N 0.57666 0.35368 0.19855 0.01267 Uiso 1.00 | |
| N146 N 0.77904 0.42437 0.20036 0.01267 Uiso 1.00 | |
| N147 N 0.22162 0.64202 0.86845 0.01267 Uiso 1.00 | |
| N148 N 0.35736 0.58043 0.87053 0.01267 Uiso 1.00 | |
| N149 N 0.41996 0.77840 0.86857 0.01267 Uiso 1.00 | |
| N150 N 0.64202 0.22162 0.13155 0.01267 Uiso 1.00 | |
| N151 N 0.58043 0.35736 0.12947 0.01267 Uiso 1.00 | |
| N152 N 0.77840 0.41996 0.13143 0.01267 Uiso 1.00 | |
| O153 O 0.68765 0.33426 0.98063 0.01267 Uiso 1.00 | |
| O154 O 0.33426 0.68765 0.01937 0.01267 Uiso 1.00 | |
| O155 O 0.60710 0.01200 0.35502 0.01267 Uiso 1.00 | |
| O156 O 0.98814 0.59581 0.35401 0.01267 Uiso 1.00 | |
| O157 O 0.40473 0.39279 0.35148 0.01267 Uiso 1.00 | |
| O158 O 0.01200 0.60710 0.64498 0.01267 Uiso 1.00 | |
| O159 O 0.59581 0.98814 0.64599 0.01267 Uiso 1.00 | |
| O160 O 0.39279 0.40473 0.64852 0.01267 Uiso 1.00 | |
| Zn161 Zn 0.33310 0.66750 0.73393 0.01267 Uiso 1.00 | |
| Zn162 Zn 0.66750 0.33310 0.26607 0.01267 Uiso 1.00 | |
| Zn163 Zn 0.33330 0.66822 0.92337 0.01267 Uiso 1.00 | |
| Zn164 Zn 0.66822 0.33330 0.07663 0.01267 Uiso 1.00 | |
| Zn165 Zn 0.12297 0.62905 0.67054 0.01267 Uiso 1.00 | |
| Zn166 Zn 0.37052 0.49432 0.67149 0.01267 Uiso 1.00 | |
| Zn167 Zn 0.50635 0.87704 0.67074 0.01267 Uiso 1.00 | |
| Zn168 Zn 0.62905 0.12297 0.32946 0.01267 Uiso 1.00 | |
| Zn169 Zn 0.49432 0.37052 0.32851 0.01267 Uiso 1.00 | |
| Zn170 Zn 0.87704 0.50635 0.32926 0.01267 Uiso 1.00 | |