# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email Stefano.Leoni@chemie.tu-dresden.de _publ_contact_author_name 'Stefano Leoni' loop_ _publ_author_name 'Igor Baburin' 'Stefano Leoni' data_1 _database_code_depnum_ccdc_archive 'CCDC 856316' _chemical_formula_sum cag_F _cell_length_a 14.901264 _cell_length_b 15.205790 _cell_length_c 18.362331 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.051916 0.632953 0.864373 H 0.448097 0.367071 0.364394 H 0.551923 0.867066 0.135627 H 0.948088 0.132969 0.635600 H 0.948094 0.367036 0.135611 H 0.551921 0.632945 0.635605 H 0.448078 0.132940 0.864397 H 0.906762 0.543643 0.929944 H 0.593256 0.456386 0.429941 H 0.406758 0.956362 0.070055 H 0.093256 0.043646 0.570071 H 0.093260 0.456358 0.070059 H 0.406744 0.543655 0.570050 H 0.593240 0.043645 0.929946 H 0.755005 0.551207 0.755222 H 0.745022 0.448796 0.255238 H 0.255008 0.948771 0.244792 H 0.245016 0.051203 0.744742 H 0.245004 0.448802 0.244748 H 0.255022 0.551193 0.744771 H 0.744994 0.051206 0.755219 H 0.646331 0.840480 0.956157 H 0.853658 0.159552 0.456143 H 0.146341 0.659504 0.043843 H 0.353651 0.340496 0.543855 H 0.353700 0.159508 0.043841 H 0.146343 0.840509 0.543857 H 0.853646 0.340489 0.956124 H 0.068690 0.943115 0.655757 H 0.431306 0.056889 0.155751 H 0.568729 0.556897 0.344254 H 0.931283 0.443102 0.844236 H 0.931263 0.056912 0.344258 H 0.568741 0.943106 0.844254 H 0.431292 0.443104 0.655750 H 0.857638 0.918298 0.697060 H 0.642370 0.081697 0.197053 H 0.357617 0.581710 0.302936 H 0.142359 0.418306 0.802935 H 0.142372 0.081671 0.302966 H 0.357662 0.918311 0.802934 H 0.642370 0.418310 0.697047 H 0.196168 0.937535 0.809359 H 0.303828 0.062488 0.309363 H 0.696194 0.562467 0.190645 H 0.803789 0.437537 0.690642 H 0.803845 0.062468 0.190631 H 0.696210 0.937522 0.690642 H 0.303803 0.437540 0.809362 H 0.287866 0.964740 0.942661 H 0.212143 0.035266 0.442666 H 0.787865 0.535244 0.057328 H 0.712119 0.464746 0.557320 H 0.712147 0.035278 0.057325 H 0.787877 0.964752 0.557327 H 0.212129 0.464738 0.942678 H 0.287856 0.535264 0.442675 H 0.196177 0.562480 0.309368 H 0.857643 0.581691 0.197038 H 0.068735 0.556891 0.155746 H 0.646340 0.659521 0.456159 H 0.754983 0.948797 0.255250 H 0.906753 0.956367 0.429942 H 0.051911 0.867073 0.364382 C 0.860677 0.728695 0.855467 C 0.639335 0.271340 0.355468 C 0.360691 0.771309 0.144532 C 0.139314 0.228698 0.644525 C 0.139338 0.271301 0.144537 C 0.360706 0.728700 0.644526 C 0.639296 0.228685 0.855480 C 0.908714 0.606559 0.900328 C 0.591296 0.393470 0.400330 C 0.408720 0.893447 0.099670 C 0.091287 0.106569 0.599673 C 0.091298 0.393439 0.099674 C 0.408711 0.606572 0.599662 C 0.591279 0.106562 0.900340 C 0.980896 0.651794 0.870555 C 0.519116 0.348228 0.370567 C 0.480907 0.848223 0.129443 C 0.019101 0.151807 0.629429 C 0.019115 0.348202 0.129439 C 0.480905 0.651791 0.629434 C 0.519093 0.151787 0.870570 C 0.698073 0.515280 0.779231 C 0.801954 0.484735 0.279233 C 0.198081 0.984710 0.220776 C 0.301952 0.015270 0.720740 C 0.301940 0.484733 0.220751 C 0.198072 0.515283 0.720759 C 0.801929 0.015281 0.779235 C 0.625589 0.822288 0.900658 C 0.874414 0.177735 0.400646 C 0.125598 0.677702 0.099343 C 0.374403 0.322303 0.599351 C 0.374430 0.177706 0.099345 C 0.125595 0.822320 0.599357 C 0.874402 0.322296 0.900635 C 0.601477 0.739858 0.807557 C 0.898530 0.260147 0.307545 C 0.101480 0.760136 0.192440 C 0.398488 0.239869 0.692453 C 0.398511 0.260137 0.192451 C 0.101504 0.739879 0.692458 C 0.898508 0.239868 0.807543 C 0.106078 0.852141 0.950628 C 0.393916 0.147889 0.450628 C 0.606085 0.647867 0.049385 C 0.893918 0.352146 0.549384 C 0.893937 0.147877 0.049367 C 0.606087 0.852133 0.549383 C 0.393922 0.352136 0.950615 C 0.086900 0.872932 0.653887 C 0.413099 0.127080 0.153880 C 0.586918 0.627086 0.346128 C 0.913093 0.372914 0.846110 C 0.913084 0.127099 0.346120 C 0.586922 0.872916 0.846125 C 0.413093 0.372920 0.653881 C 0.902003 0.982439 0.859423 C 0.597977 0.017597 0.359428 C 0.402029 0.517575 0.140576 C 0.097989 0.482459 0.640576 C 0.098014 0.017573 0.140590 C 0.402041 0.982422 0.640557 C 0.597998 0.482427 0.859416 C 0.858600 0.951729 0.750292 C 0.641395 0.048285 0.250298 C 0.358601 0.548282 0.249703 C 0.141396 0.451739 0.749705 C 0.141403 0.048250 0.249730 C 0.358631 0.951734 0.749694 C 0.641403 0.451730 0.750284 C 0.180162 0.917148 0.865390 C 0.319836 0.082875 0.365392 C 0.680184 0.582851 0.134613 C 0.819807 0.417157 0.634613 C 0.819853 0.082859 0.134600 C 0.680196 0.917141 0.634613 C 0.319814 0.417156 0.865389 C 0.225440 0.928893 0.930700 C 0.274563 0.071125 0.430701 C 0.725444 0.571102 0.069297 C 0.774545 0.428898 0.569298 C 0.774572 0.071125 0.069290 C 0.725456 0.928894 0.569300 C 0.274554 0.428889 0.930705 C 0.225442 0.571125 0.430706 C 0.180169 0.582872 0.365396 C 0.858618 0.548282 0.250281 C 0.902035 0.517612 0.359415 C 0.086924 0.627078 0.153875 C 0.106087 0.647892 0.450626 C 0.601485 0.760146 0.307557 C 0.625592 0.677715 0.400659 C 0.698055 0.984734 0.279250 C 0.980893 0.848226 0.370553 C 0.908709 0.893456 0.400324 C 0.860687 0.771320 0.355456 N 0.831465 0.656623 0.890254 N 0.668549 0.343413 0.390248 N 0.331473 0.843378 0.109743 N 0.168538 0.156625 0.609758 N 0.168549 0.343383 0.109753 N 0.331466 0.656639 0.609743 N 0.668527 0.156625 0.890260 N 0.948977 0.730264 0.841698 N 0.551031 0.269759 0.341708 N 0.448992 0.769748 0.158303 N 0.051007 0.230280 0.658280 N 0.051041 0.269729 0.158299 N 0.449009 0.730263 0.658294 N 0.550996 0.230260 0.841712 N 0.677161 0.613458 0.014723 N 0.822836 0.386545 0.514723 N 0.177168 0.886545 0.985283 N 0.322833 0.113478 0.485279 N 0.322838 0.386533 0.985275 N 0.177169 0.613482 0.485281 N 0.822842 0.113479 0.014717 N 0.669484 0.534191 0.849568 N 0.830548 0.465841 0.349573 N 0.169494 0.965811 0.150429 N 0.330547 0.034179 0.650402 N 0.330548 0.465811 0.150417 N 0.169475 0.534210 0.650425 N 0.830519 0.034200 0.849570 N 0.634571 0.736377 0.875315 N 0.865435 0.263645 0.375298 N 0.134578 0.763616 0.124684 N 0.365396 0.236398 0.624693 N 0.365426 0.263612 0.124693 N 0.134605 0.736416 0.624700 N 0.865406 0.236393 0.875296 N 0.103731 0.867838 0.879030 N 0.396262 0.132195 0.379032 N 0.603755 0.632171 0.120980 N 0.896243 0.367850 0.620984 N 0.896287 0.132171 0.120962 N 0.603766 0.867827 0.620979 N 0.396253 0.367844 0.879015 N 0.071472 0.818729 0.713571 N 0.428525 0.181282 0.213570 N 0.571479 0.681283 0.286442 N 0.928534 0.318719 0.786423 N 0.928527 0.181284 0.286430 N 0.571479 0.818721 0.786440 N 0.428517 0.318722 0.713568 N 0.922954 0.931277 0.802471 N 0.577040 0.068755 0.302475 N 0.422964 0.568738 0.197533 N 0.077031 0.431298 0.697532 N 0.077059 0.068720 0.197551 N 0.422991 0.931279 0.697517 N 0.577047 0.431271 0.802459 N 0.922975 0.568756 0.302455 N 0.071480 0.681276 0.213558 N 0.103742 0.632192 0.379030 N 0.634580 0.763624 0.375312 N 0.669456 0.965827 0.349581 N 0.677166 0.886542 0.514724 N 0.948987 0.769754 0.341690 N 0.831465 0.843389 0.390243 F 0.948625 0.982318 0.921098 F 0.551334 0.017731 0.421096 F 0.448668 0.517706 0.078908 F 0.051368 0.482344 0.578899 F 0.051394 0.017701 0.078918 F 0.448659 0.982293 0.578885 F 0.551369 0.482300 0.921088 F 0.045440 0.802368 0.984051 F 0.454551 0.197660 0.484054 F 0.545444 0.697639 0.015969 F 0.954562 0.302373 0.515978 F 0.954571 0.197651 0.015942 F 0.545447 0.802364 0.515972 F 0.454567 0.302357 0.984029 F 0.597567 0.670256 0.763532 F 0.902446 0.329744 0.263522 F 0.097566 0.829739 0.236459 F 0.402347 0.170270 0.736486 F 0.402394 0.329737 0.236475 F 0.097636 0.670277 0.736484 F 0.902395 0.170272 0.763515 F 0.806173 0.793844 0.836177 F 0.693836 0.206191 0.336171 F 0.306184 0.706163 0.163823 F 0.193806 0.293845 0.663820 F 0.193832 0.206155 0.163829 F 0.306223 0.793852 0.663821 F 0.693785 0.293829 0.836184 F 0.806189 0.706169 0.336170 F 0.597588 0.829748 0.263527 F 0.045451 0.697663 0.484055 F 0.948659 0.517739 0.421084 Zn 0.703634 0.633836 0.911869 Zn 0.796377 0.366182 0.411866 Zn 0.203637 0.866163 0.088128 Zn 0.296360 0.133840 0.588133 Zn 0.296376 0.366165 0.088128 Zn 0.203638 0.633857 0.588134 Zn 0.796357 0.133844 0.911866 Zn 0.011812 0.836317 0.807346 Zn 0.488181 0.163720 0.307353 Zn 0.511835 0.663695 0.192664 Zn 0.988178 0.336324 0.692656 Zn 0.988197 0.163681 0.192657 Zn 0.511849 0.836311 0.692662 Zn 0.488178 0.336312 0.807341 Zn 0.011841 0.663715 0.307334 Zn 0.703634 0.866170 0.411871 #End of data_n # Attachment 'cag_meth.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 856317' _chemical_formula_sum cag_meth _cell_length_a 17.510878 _cell_length_b 17.465180 _cell_length_c 18.128872 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.787466 0.799216 0.738258 H 0.712354 0.200687 0.238257 H 0.287642 0.700660 0.261758 H 0.212359 0.299314 0.761748 H 0.212379 0.200744 0.261725 H 0.287638 0.799305 0.761748 H 0.712354 0.299249 0.738270 H 0.692594 0.783818 0.774164 H 0.807283 0.216251 0.273988 H 0.192712 0.716334 0.226071 H 0.307281 0.283758 0.726012 H 0.307315 0.216242 0.225967 H 0.192705 0.783643 0.726094 H 0.807305 0.283527 0.773918 H 0.750981 0.861401 0.809133 H 0.749072 0.138591 0.309096 H 0.250834 0.638621 0.190939 H 0.249059 0.361409 0.690895 H 0.249059 0.138588 0.190914 H 0.250826 0.861357 0.690947 H 0.749227 0.361271 0.809054 H 0.528503 0.611275 0.749501 H 0.971507 0.388693 0.249428 H 0.028528 0.888684 0.250511 H 0.471408 0.111267 0.750570 H 0.471362 0.388684 0.250522 H 0.028431 0.611211 0.750505 H 0.971508 0.111243 0.749536 H 0.446159 0.656486 0.707629 H 1.053830 0.343394 0.207524 H -0.053809 0.843421 0.292414 H 0.553777 0.156447 0.792404 H 0.553839 0.343562 0.292250 H -0.053869 0.656490 0.792432 H 1.053864 0.156477 0.707706 H 0.538620 0.665854 0.665350 H 0.961342 0.334104 0.165301 H 0.038679 0.834132 0.334678 H 0.461352 0.165855 0.834717 H 0.461476 0.334098 0.334719 H 0.038621 0.665745 0.834665 H 0.961427 0.165785 0.665367 H -0.048552 0.856098 0.085905 H 0.548523 0.143775 0.585857 H 0.451417 0.643767 0.914222 H 1.048555 0.356154 0.414165 H 1.048535 0.143761 0.914173 H 0.451514 0.856191 0.414179 H 0.548585 0.356186 0.085811 H 0.900740 0.809927 1.010796 H 0.599239 0.190077 0.510779 H 0.400700 0.690052 -0.010702 H 0.099263 0.309827 0.489221 H 0.099276 0.189981 -0.010722 H 0.400740 0.809857 0.489204 H 0.599268 0.309810 1.010779 H -0.044035 0.754201 1.075508 H 0.543967 0.245655 0.575555 H 0.455923 0.745675 -0.075468 H 1.043971 0.254265 0.424441 H 1.044048 0.245659 -0.075458 H 0.456088 0.754299 0.424448 H 0.543952 0.254284 1.075574 H -0.036823 -0.047114 0.964188 H 0.536807 1.047140 0.464217 H 0.463209 0.547156 0.035841 H 1.036827 0.452883 0.535786 H 1.036843 1.047143 0.035789 H 0.463135 -0.047205 0.535857 H 0.536781 0.452777 0.964121 H 0.909458 0.040172 0.982599 H 0.590469 0.959800 0.482582 H 0.409543 0.459818 0.017462 H 0.090551 0.540194 0.517433 H 0.090468 0.959785 0.017449 H 0.409526 0.040166 0.517440 H 0.590396 0.540132 0.982555 H 0.862628 0.948470 0.984148 H 0.637350 0.051503 0.484152 H 0.362691 0.551509 0.015869 H 0.137365 0.448485 0.515877 H 0.137377 0.051452 0.015815 H 0.362617 0.948465 0.515879 H 0.637301 0.448451 0.984123 H -0.080526 0.673108 0.943638 H 0.580487 0.326864 0.443604 H 0.419578 0.826832 0.056474 H 1.080470 0.173081 0.556452 H 1.080478 0.326814 0.056359 H 0.419506 0.673176 0.556405 H 0.580511 0.173138 0.943631 H 0.779409 0.593856 0.946424 H 0.720616 0.406033 0.446498 H 0.279442 0.906002 0.053476 H 0.220597 0.093904 0.553615 H 0.220575 0.406042 0.053497 H 0.279415 0.593930 0.553540 H 0.720588 0.093910 0.946518 H 0.671417 0.577272 0.729496 H 0.828574 0.422659 0.229497 H 0.171450 0.922697 0.270484 H 0.328473 0.077305 0.770479 H 0.328431 0.422708 0.270458 H 0.171402 0.577249 0.770530 H 0.828555 0.077213 0.729464 H 0.597846 0.833641 0.895783 H 0.902075 0.166294 0.395704 H 0.097956 0.666285 0.104272 H 0.402139 0.333656 0.604276 H 0.402095 0.166273 0.104268 H 0.097885 0.833680 0.604335 H 0.902112 0.333639 0.895767 H 0.003135 0.915277 0.702323 H 0.496802 0.084656 0.202274 H 0.503246 0.584611 0.297758 H 0.996784 0.415303 0.797748 H 0.996832 0.084645 0.297740 H 0.503187 0.915329 0.797758 H 0.496896 0.415300 0.702238 H 0.861095 0.921254 0.711746 H 0.638904 0.078596 0.211708 H 0.361132 0.578613 0.288341 H 0.138803 0.421308 0.788306 H 0.138861 0.078634 0.288301 H 0.361115 0.921386 0.788326 H 0.638966 0.421307 0.711713 H 0.109353 0.829614 0.837224 H 0.390575 0.170399 0.337229 H 0.609459 0.670361 0.162785 H 0.890557 0.329620 0.662768 H 0.890552 0.170339 0.162790 H 0.609398 0.829672 0.662819 H 0.390623 0.329607 0.837218 H 0.204552 0.826735 0.962210 H 0.295434 0.173257 0.462262 H 0.704565 0.673232 0.037733 H 0.795442 0.326713 0.537758 H 0.795432 0.173278 0.037765 H 0.704561 0.826781 0.537816 H 0.295449 0.326754 0.962229 H 0.204586 0.673280 0.462266 H 0.109467 0.670324 0.337238 H 0.861121 0.578602 0.211672 H 0.003225 0.584658 0.202271 H 0.597923 0.666268 0.395765 H 0.671534 0.922667 0.229571 H 0.779451 0.906025 0.446535 H -0.080444 0.826774 0.443597 H 0.862607 0.551457 0.484111 H 0.909516 0.459795 0.482547 H -0.036853 0.547155 0.464187 H -0.044009 0.745640 0.575502 H 0.900776 0.689973 0.510757 H -0.048466 0.643752 0.585864 H 0.538549 0.834083 0.165342 H 0.446186 0.843520 0.207779 H 0.528655 0.888665 0.249513 H 0.750805 0.638616 0.309095 H 0.692713 0.716372 0.273949 H 0.787622 0.700651 0.238283 C 0.751707 0.800979 0.789227 C 0.748215 0.199012 0.289165 C 0.251760 0.699043 0.210870 C 0.248215 0.301000 0.710841 C 0.248236 0.199014 0.210810 C 0.251742 0.800941 0.710866 C 0.748278 0.300854 0.789141 C 0.508252 0.663017 0.719534 C 0.991730 0.336928 0.219475 C 0.008294 0.836938 0.280496 C 0.491687 0.163005 0.780517 C 0.491718 0.336968 0.280460 C 0.008231 0.662965 0.780484 C 0.991757 0.162990 0.719588 C -0.045888 0.809231 1.044108 C 0.545864 0.190673 0.544093 C 0.454075 0.690678 -0.044013 C 1.045880 0.309243 0.455919 C 1.045905 0.190644 -0.044038 C 0.454153 0.809275 0.455931 C 0.545887 0.309254 1.044077 C 0.907697 0.982845 0.955872 C 0.592266 0.017142 0.455893 C 0.407753 0.517150 0.044161 C 0.092292 0.482858 0.544127 C 0.092294 0.017129 0.044119 C 0.407691 0.982833 0.544143 C 0.592232 0.482806 0.955846 C 0.783126 0.746742 0.845564 C 0.716812 0.253232 0.345527 C 0.283193 0.753235 0.154490 C 0.216805 0.246761 0.654505 C 0.216826 0.253210 0.154431 C 0.283148 0.746754 0.654484 C 0.716856 0.246700 0.845533 C 0.795280 0.647804 0.918839 C 0.704702 0.352123 0.418867 C 0.295337 0.852107 0.081135 C 0.204679 0.147832 0.581202 C 0.204689 0.352121 0.081112 C 0.295303 0.647855 0.581162 C 0.704698 0.147830 0.918892 C 0.864762 0.686063 0.916347 C 0.635201 0.313893 0.416333 C 0.364837 0.813874 0.083704 C 0.135180 0.186062 0.583720 C 0.135205 0.313867 0.083622 C 0.364789 0.686114 0.583687 C 0.635225 0.186086 0.916358 C 0.648475 0.535510 0.769281 C 0.851529 0.464411 0.269280 C 0.148500 0.964443 0.230687 C 0.351463 0.035558 0.730706 C 0.351461 0.464452 0.230698 C 0.148455 0.535514 0.730729 C 0.851487 0.035480 0.769276 C 0.566011 0.814203 0.846827 C 0.933922 0.185743 0.346757 C 0.066118 0.685744 0.153223 C 0.433971 0.314210 0.653227 C 0.433928 0.185764 0.153214 C 0.066047 0.814190 0.653275 C 0.933936 0.314189 0.846802 C 0.522684 0.734041 0.763620 C 0.977287 0.265921 0.263574 C 0.022764 0.765921 0.236417 C 0.477259 0.234023 0.736432 C 0.477274 0.265937 0.236398 C 0.022684 0.733991 0.736424 C 0.977309 0.234013 0.763641 C 0.022622 0.817260 0.994880 C 0.477354 0.182667 0.494881 C 0.522618 0.682683 0.005177 C 0.977373 0.317272 0.505137 C 0.977367 0.182651 0.005162 C 0.522647 0.817279 0.505171 C 0.477386 0.317279 0.994844 C 0.018442 0.854079 0.700970 C 0.481506 0.145857 0.200923 C 0.518516 0.645819 0.299107 C 0.981509 0.354103 0.799106 C 0.981534 0.145846 0.299074 C 0.518458 0.854124 0.799114 C 0.481571 0.354110 0.700911 C 0.890271 0.990031 0.875431 C 0.609710 0.009921 0.375445 C 0.390288 0.509943 0.124598 C 0.109701 0.490057 0.624583 C 0.109732 0.009924 0.124568 C 0.390245 0.990063 0.624582 C 0.609714 0.490022 0.875414 C 0.866594 0.957930 0.760887 C 0.633391 0.041957 0.260882 C 0.366615 0.541985 0.239152 C 0.133325 0.457977 0.739146 C 0.133377 0.041985 0.239124 C 0.366600 0.958030 0.739152 C 0.633408 0.457959 0.760868 C 0.094865 0.825102 0.896221 C 0.405091 0.174888 0.396223 C 0.594921 0.674882 0.103799 C 0.905101 0.325084 0.603784 C 0.905084 0.174866 0.103798 C 0.594879 0.825135 0.603833 C 0.405130 0.325095 0.896198 C 0.141775 0.825038 0.957844 C 0.358202 0.174942 0.457865 C 0.641789 0.674925 0.042144 C 0.858214 0.325013 0.542140 C 0.858206 0.174929 0.042151 C 0.641791 0.825078 0.542199 C 0.358224 0.325052 0.957832 C 0.141827 0.674930 0.457869 C 0.094937 0.674851 0.396222 C 0.866637 0.541958 0.260844 C 0.890288 0.509907 0.375403 C 0.018531 0.645848 0.200925 C 0.022661 0.682647 0.494869 C 0.522746 0.765908 0.263646 C 0.566095 0.685728 0.346813 C 0.648526 0.964419 0.269334 C 0.864820 0.813846 0.416348 C 0.795334 0.852108 0.418901 C 0.783174 0.753228 0.345548 C 0.907708 0.517124 0.455850 C -0.045860 0.690634 0.544077 C 0.508301 0.836943 0.219598 C 0.751737 0.699035 0.289163 N 0.744010 0.686922 0.874558 N 0.755954 0.313012 0.374564 N 0.244056 0.813011 0.125424 N 0.255933 0.186958 0.625488 N 0.255950 0.313011 0.125411 N 0.244033 0.686954 0.625455 N 0.755969 0.186914 0.874585 N 0.856551 0.748494 0.869861 N 0.643378 0.251489 0.369804 N 0.356634 0.751481 0.130238 N 0.143371 0.248490 0.630224 N 0.143401 0.251455 0.130139 N 0.356583 0.748527 0.630198 N 0.643430 0.248482 0.869825 N 0.595879 0.679131 -0.019872 N 0.904104 0.320798 0.480111 N 0.095902 0.820797 1.019883 N 0.404082 0.179146 0.519897 N 0.404115 0.320834 1.019860 N 0.095924 0.679137 0.519897 N 0.904095 0.179122 -0.019869 N 0.632277 0.555565 0.841577 N 0.867705 0.444357 0.341581 N 0.132322 0.944373 0.158386 N 0.367635 0.055596 0.658405 N 0.367658 0.444399 0.158399 N 0.132294 0.555577 0.658435 N 0.867685 0.055546 0.841564 N 0.568834 0.738451 0.823612 N 0.931089 0.261489 0.323548 N 0.068937 0.761492 0.176439 N 0.431096 0.238461 0.676454 N 0.431106 0.261517 0.176416 N 0.068874 0.738440 0.676464 N 0.931127 0.238432 0.823616 N 0.019685 0.820221 0.919816 N 0.480280 0.179737 0.419814 N 0.519725 0.679744 0.080245 N 0.980291 0.320228 0.580212 N 0.980273 0.179711 0.080229 N 0.519699 0.820243 0.580245 N 0.480313 0.320227 0.919778 N -0.008847 0.802984 0.753036 N 0.508794 0.196932 0.253014 N 0.491233 0.696911 0.247026 N 1.008806 0.303019 0.747024 N 1.008830 0.196920 0.246986 N 0.491186 0.803055 0.747008 N 0.508816 0.303022 0.753017 N 0.890891 0.929554 0.828344 N 0.609081 0.070372 0.328318 N 0.390929 0.570393 0.171719 N 0.109053 0.429590 0.671687 N 0.109094 0.070384 0.171678 N 0.390890 0.929613 0.671709 N 0.609133 0.429549 0.828315 N 0.890911 0.570366 0.328292 N -0.008756 0.696920 0.253021 N 0.019745 0.679690 0.419797 N 0.568925 0.761486 0.323627 N 0.632332 0.944382 0.341637 N 0.595918 0.820829 0.480156 N 0.856611 0.751452 0.369816 N 0.744059 0.813026 0.374599 Zn 0.633042 0.663257 0.877242 Zn 0.866930 0.336656 0.377234 Zn 0.133063 0.836639 0.122757 Zn 0.366894 0.163259 0.622770 Zn 0.366940 0.336678 0.122733 Zn 0.133056 0.663268 0.622787 Zn 0.866942 0.163204 0.877240 Zn -0.065055 0.826273 0.845920 Zn 0.565010 0.173653 0.345887 Zn 0.435003 0.673669 0.154158 Zn 1.065017 0.326315 0.654125 Zn 1.065023 0.173664 0.154106 Zn 0.434961 0.826350 0.654140 Zn 0.565064 0.326278 0.845870 Zn -0.065008 0.673646 0.345888 Zn 0.633100 0.836717 0.377290 #End of data_n # Attachment 'cfc_F.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 856318' _chemical_formula_sum cfc_F _cell_length_a 9.762417 _cell_length_b 29.526358 _cell_length_c 10.083191 _cell_angle_alpha 90.035579 _cell_angle_beta 117.730634 _cell_angle_gamma 89.925758 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.588097 0.564429 0.834457 H 1.022467 0.314181 0.487425 H 0.484709 0.393634 0.988804 H -0.027311 0.893763 1.017744 H 0.138684 0.906165 0.329572 H 0.324786 0.403578 0.157089 H 0.431924 0.578029 1.006595 H 0.940895 0.684333 0.526518 H 0.619185 0.670574 0.352856 H -0.087176 0.625215 1.029386 H 0.071896 0.618507 0.344174 H 0.336000 0.337011 0.658074 H 0.561321 0.194309 -0.033727 H 0.534611 0.289894 -0.034074 H 0.623953 0.556894 0.348827 H 0.640903 0.461631 0.342034 H 0.359367 0.961968 0.658670 H 0.376621 0.057132 0.649519 H 0.465239 0.789569 1.034976 H 0.438478 0.693950 1.033556 H 0.665513 0.837177 0.341456 H 0.928375 0.118156 0.655930 H 1.087800 0.125054 -0.029524 H 0.381138 0.169964 0.648155 H 0.059512 0.184068 0.474602 H 0.568401 0.078188 -0.006404 H 0.676261 0.903301 0.843698 H 0.861179 0.405663 0.670273 H 1.027767 0.393141 -0.017554 H 0.516935 0.893125 0.012356 H -0.020818 0.814356 0.512134 H 0.412574 0.064699 0.165865 C 0.095490 0.888177 0.095392 C 0.177861 0.894862 0.248768 C 0.332440 0.870195 0.168842 C 0.523487 0.388041 0.108747 C 0.443593 0.392144 0.191057 C 0.676216 0.370777 0.338562 C 0.402429 0.589079 0.892241 C 0.479757 0.582480 0.808103 C 0.277157 0.622910 0.680621 C 0.857136 0.666775 0.552793 C 0.699172 0.660129 0.468021 C 0.774974 0.628605 0.683070 C 0.037521 0.625259 0.107463 C 0.115971 0.621201 0.262098 C 0.281959 0.627200 0.179605 C 0.097539 0.335843 0.460256 C 0.251610 0.347448 0.544788 C 0.161188 0.381809 0.333242 C 0.647620 0.220713 0.027073 C 0.634675 0.267468 0.027137 C 0.870146 0.248704 0.178091 C 0.582042 0.530557 0.398534 C 0.591402 0.483746 0.396812 C 0.474929 0.502723 0.525249 C 0.526166 0.002025 0.475038 C 0.409090 0.983772 0.603501 C 0.418898 0.030550 0.600775 C 0.129932 0.748679 0.822069 C 0.365315 0.767204 0.973354 C 0.352322 0.720448 0.972920 C 0.839543 0.881867 0.666522 C 0.749846 0.847558 0.454830 C 0.904103 0.836040 0.539491 C 0.718631 0.127111 0.820929 C 0.884336 0.120977 0.738057 C 0.963058 0.125095 0.892629 C 0.225311 0.128433 0.317281 C 0.301088 0.159730 0.532779 C 0.143149 0.166527 0.447944 C 0.723353 0.123049 0.319616 C 0.520881 0.082699 0.192295 C 0.597991 0.089255 0.108004 C 0.325070 0.870614 0.662368 C 0.557631 0.891848 0.809912 C 0.477947 0.887613 0.892379 C 0.667626 0.370315 0.831632 C 0.822361 0.394544 0.751415 C 0.904856 0.387783 0.904740 N 0.196723 0.872271 0.044299 N 0.332186 0.883239 0.295651 N 0.674108 0.374307 0.204898 N 0.542639 0.380679 0.339434 N 0.270685 0.614985 0.808172 N 0.397784 0.604603 0.671328 N 0.905262 0.646143 0.691731 N 0.646782 0.635657 0.553561 N 0.146039 0.629165 0.054995 N 0.274535 0.622437 0.308016 N 0.040136 0.358224 0.323320 N 0.292488 0.377233 0.461915 N 0.800066 0.209019 0.124501 N 0.779037 0.285166 0.124633 N 0.506255 0.542383 0.481021 N 0.521788 0.465995 0.479019 N 0.478779 0.965608 0.521834 N 0.495107 0.041940 0.518388 N 0.221084 0.785068 0.875982 N 0.199889 0.708910 0.875230 N 0.708423 0.877233 0.537799 N 0.961045 0.858394 0.676536 N 0.725816 0.122264 0.692413 N 0.854733 0.129090 0.945331 N 0.353478 0.135293 0.446935 N 0.094999 0.146069 0.308746 N 0.602877 0.104810 0.329059 N 0.729654 0.115126 0.191951 N 0.458504 0.880537 0.661509 N 0.327311 0.873972 0.796131 N 0.667931 0.383277 0.704856 N 0.803534 0.372150 0.956032 F 0.404403 0.500236 0.610326 F 0.018090 0.251694 0.281334 F 0.151343 0.408182 0.221137 F 0.417920 0.629696 0.175547 F 0.771985 0.605921 0.796630 F 0.168322 0.647104 0.568853 F 0.804013 0.359166 0.462914 F 0.460978 0.855813 0.163945 F 0.539057 0.356141 0.836570 F 0.197226 0.859235 0.537808 F 0.832297 0.147174 0.431288 F 0.228294 0.105865 0.203511 F 0.582869 0.129713 0.825377 F 0.848805 0.908239 0.778528 F 0.982028 0.751807 0.718790 F 0.596638 -0.001227 0.390078 Zn 0.833232 0.350261 0.153642 Zn 0.118447 0.646516 0.855392 Zn 0.553284 0.104685 0.496853 Zn 0.499293 0.400121 0.505578 Zn 0.501389 0.899735 0.495121 Zn 0.447418 0.604938 0.503564 Zn 0.881848 0.146605 0.144812 Zn 0.167635 0.850318 0.846878 #End of data_n # Attachment 'cfc_meth.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 856319' _chemical_formula_sum cfc_meth _cell_length_a 10.041336 _cell_length_b 32.276005 _cell_length_c 9.947558 _cell_angle_alpha 90.001188 _cell_angle_beta 124.050576 _cell_angle_gamma 89.997768 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.390196 0.796847 0.166868 H 0.504543 0.818594 0.369991 H 0.564549 0.828530 0.233767 H 0.614740 0.300244 0.430481 H 0.737200 0.338854 0.582483 H 0.803953 0.314142 0.465283 H 0.208711 0.656450 0.403250 H 0.349676 0.693244 0.551897 H 0.164986 0.684066 0.534409 H 0.706438 0.664801 0.776575 H 0.924699 0.667369 0.893159 H 0.825626 0.619432 0.874520 H 0.440735 0.689647 0.167199 H 0.469431 0.678926 0.359535 H 0.287923 0.704433 0.198451 H 0.037083 0.335953 0.099121 H 0.255715 0.332657 0.226551 H 0.158867 0.379462 0.120216 H 0.046812 0.251815 0.164506 H 0.089804 0.223740 0.341286 H 0.080557 0.280008 0.337934 H 0.347384 0.497286 0.640376 H 0.220889 0.479392 0.434451 H 0.253034 0.534516 0.479714 H 0.579723 0.556345 0.821267 H 0.991731 0.378580 0.537338 H 0.544490 0.412180 1.020935 H 0.089079 0.924014 0.897785 H 0.229190 0.951637 0.218247 H 0.380782 0.439049 0.160973 H 0.408134 0.579895 0.957483 H 0.958658 0.630191 0.438951 H 0.634405 0.607394 0.284540 H 0.069341 0.571992 0.884758 H 0.218684 0.543624 0.205226 H 0.301054 0.411845 0.678641 H 0.520187 0.201711 0.087747 H 0.505314 0.289219 0.079166 H 0.752836 0.541710 0.506195 H 0.720247 0.455248 0.470188 H 0.279752 0.955254 0.529836 H 0.247153 0.041723 0.493806 H 0.494716 0.789194 0.920942 H 0.479735 0.701695 0.912255 H 0.698974 0.911841 0.321393 H 0.781260 0.043634 0.794767 H 0.930626 0.071991 0.115254 H 0.365529 0.107400 0.715489 H 0.041285 0.130195 0.561047 H 0.591819 0.079879 0.042574 H 0.619212 0.939049 0.839096 H 0.770823 0.451643 0.781749 H 0.910955 0.424022 0.102204 H 0.455502 0.912182 -0.020897 H 0.008313 0.878578 0.462727 H 0.420239 0.056344 0.178810 H 0.746962 0.034507 0.520292 H 0.779111 -0.020616 0.565588 H 0.652608 0.997265 0.359656 H 0.919397 0.779997 0.662073 H 0.910189 0.723724 0.658766 H 0.953176 0.751816 0.835530 H 0.840908 0.879461 0.879707 H 0.744530 0.832594 0.773587 H 0.963046 0.836005 0.901089 H 0.712047 0.204434 0.801584 H 0.530535 0.178930 0.640530 H 0.559282 0.189657 0.832877 H 0.174398 0.119436 0.125542 H 0.075242 0.167364 0.106852 H 0.293519 0.164813 0.223459 H 0.834988 0.184062 0.465575 H 0.650316 0.193248 0.448143 H 0.791326 0.156458 0.596788 H 0.196052 0.814164 0.534726 H 0.262859 0.838864 0.417559 H 0.385273 0.800246 0.569547 H 0.435468 0.328534 0.766268 H 0.495449 0.318605 0.630012 H 0.609816 0.296849 0.833100 C 0.457792 0.824612 0.240487 C 0.698140 0.326880 0.460273 C 0.260650 0.668658 0.528301 C 0.817615 0.648191 0.807808 C 0.378467 0.679922 0.226219 C 0.149838 0.352967 0.186708 C 0.026358 0.251354 0.263933 C 0.311071 0.503427 0.513564 C 0.179092 0.909199 0.014108 C 0.248652 0.922886 0.171919 C 0.353018 0.862446 0.179619 C 0.544918 0.399889 0.124595 C 0.463492 0.412789 0.192769 C 0.618909 0.360538 0.335285 C 0.408700 0.593229 0.855744 C 0.491955 0.581416 0.788043 C 0.338083 0.634394 0.650671 C 0.880778 0.630517 0.484481 C 0.721460 0.618674 0.408936 C 0.812228 0.638632 0.657174 C 0.150991 0.588024 0.000989 C 0.223561 0.574241 0.159321 C 0.300097 0.638318 0.166085 C 0.071193 0.378534 0.493625 C 0.223212 0.395440 0.562490 C 0.147893 0.367436 0.328912 C 0.612781 0.225047 0.116670 C 0.605559 0.267998 0.113384 C 0.851194 0.249323 0.199246 C 0.664125 0.520816 0.502792 C 0.648539 0.478134 0.485737 C 0.453184 0.502079 0.501171 C 0.546809 0.002078 0.498859 C 0.351453 0.978145 0.514296 C 0.335854 0.020826 0.497230 C 0.148782 0.749322 0.800789 C 0.394438 0.767983 0.886672 C 0.387167 0.725032 0.883353 C 0.852158 0.867435 0.671147 C 0.776821 0.895443 0.437558 C 0.928848 0.878534 0.506426 C 0.699868 0.138321 0.833952 C 0.776397 0.074247 0.840688 C 0.848967 0.088021 0.999023 C 0.187746 0.138637 0.342844 C 0.278496 0.118672 0.591075 C 0.119172 0.130520 0.515534 C 0.661882 0.134394 0.349374 C 0.508014 0.081417 0.212016 C 0.591244 0.093217 0.144298 C 0.381125 0.860541 0.664772 C 0.536499 0.912792 0.807285 C 0.455086 0.899893 0.875461 C 0.647009 0.362450 0.820412 C 0.751372 0.422889 0.828091 C 0.820950 0.409200 0.985904 C 0.688920 0.003419 0.486468 C 0.973612 0.751347 0.736101 C 0.850218 0.852972 0.813378 C 0.621507 0.179927 0.773839 C 0.182354 0.148197 0.192224 C 0.739348 0.168661 0.471722 C 0.301889 0.826890 0.539776 C 0.542220 0.324619 0.759525 N 0.245012 0.870945 0.020001 N 0.357904 0.893222 0.275679 N 0.642858 0.367025 0.215339 N 0.510850 0.387779 0.325834 N 0.312065 0.626594 0.768236 N 0.446201 0.607535 0.658464 N 0.936978 0.643305 0.640428 N 0.679570 0.623816 0.519186 N 0.200368 0.628468 0.006676 N 0.316615 0.606123 0.262853 N 0.024573 0.360827 0.346807 N 0.270228 0.388455 0.457345 N 0.768256 0.213623 0.170688 N 0.756414 0.282983 0.165234 N 0.540061 0.535756 0.511523 N 0.515103 0.466565 0.485000 N 0.484887 0.966566 0.515039 N 0.459932 0.035760 0.488488 N 0.243584 0.782977 0.834837 N 0.231697 0.713616 0.829332 N 0.729806 0.888454 0.542704 N 0.975467 0.860829 0.653251 N 0.683348 0.106130 0.737185 N 0.799591 0.128468 0.993358 N 0.320388 0.123815 0.480831 N 0.062992 0.143312 0.359586 N 0.553760 0.107539 0.341613 N 0.687889 0.126585 0.231789 N 0.489186 0.887786 0.674191 N 0.357164 0.867027 0.784734 N 0.642121 0.393222 0.724348 N 0.755035 0.370949 0.980032 Zn 0.801813 0.342861 0.179129 Zn 0.164713 0.655349 0.810574 Zn 0.508850 0.095915 0.506277 Zn 0.475558 0.406481 0.493502 Zn 0.524468 0.906477 0.506529 Zn 0.491109 0.595909 0.493792 Zn 0.835212 0.155345 0.189460 Zn 0.198232 0.842861 0.820908 #End of data_n # Attachment 'coi_F.cif' data_coi _database_code_depnum_ccdc_archive 'CCDC 856320' #TrackingRef 'coi_F.cif' _audit_creation_date 2011-10-25 _audit_creation_method 'Igor Baburin' _chemical_formula_structural 'coi/2.07 Hbond' _chemical_formula_sum 'C6 F2 H4 N4 Zn1' _citation_special_details ; File: coi_Ffin.cif. ; _cell_length_a 16.6623 _cell_length_b 16.6452 _cell_length_c 16.6325 _cell_angle_alpha 98.67 _cell_angle_beta 99.06 _cell_angle_gamma 133.71 _cell_volume 3067.481 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 1 0.68345 0.69566 0.43233 1.0000 H2 H 1 0.58949 0.05034 0.03399 1.0000 H3 H 1 0.42846 0.80471 0.94083 1.0000 H4 H 1 0.62805 0.54849 0.52874 1.0000 H5 H 1 0.09756 0.90786 0.36270 1.0000 H6 H 1 0.89383 0.21217 0.17123 1.0000 H7 H 1 0.06966 0.43700 0.16022 1.0000 H8 H 1 0.25772 0.08963 0.30298 1.0000 H9 H 1 0.43185 0.04980 0.54898 1.0000 H10 H 1 0.97416 0.62263 0.63606 1.0000 H11 H 1 0.52247 0.97945 0.62955 1.0000 H12 H 1 0.79599 0.53132 0.48201 1.0000 H13 H 1 0.20982 0.14397 0.69309 1.0000 H14 H 1 0.45069 0.94858 0.25164 1.0000 H15 H 1 0.39491 0.32150 0.85753 1.0000 H16 H 1 0.34413 0.00752 0.31842 1.0000 H17 H 1 0.68325 0.02625 0.68104 1.0000 H18 H 1 0.75401 0.94002 0.16182 1.0000 H19 H 1 0.78068 0.59398 0.84126 1.0000 H20 H 1 0.46459 0.54055 0.14818 1.0000 H21 H 1 0.07204 0.72568 0.42605 1.0000 H22 H 1 0.28687 0.63893 0.57083 1.0000 H23 H 1 0.69686 0.20442 0.74593 1.0000 H24 H 1 0.69918 0.94943 0.99543 1.0000 H25 H 1 0.95739 0.70809 0.00746 1.0000 H26 H 1 0.45087 0.52183 0.31323 1.0000 H27 H 1 0.89312 0.71128 0.43026 1.0000 H28 H 1 0.26569 0.45412 0.56906 1.0000 H29 H 1 0.04298 0.31061 0.52245 1.0000 H30 H 1 0.27113 0.29565 0.23270 1.0000 H31 H 1 0.05876 0.03305 0.76698 1.0000 H32 H 1 0.34143 0.88926 0.36658 1.0000 H33 H 1 0.73368 0.59741 0.95557 1.0000 H34 H 1 0.63674 0.77275 0.04548 1.0000 H35 H 1 0.98218 0.33479 0.36745 1.0000 H36 H 1 0.36426 0.23608 0.14582 1.0000 H37 H 1 0.08786 0.21453 0.85374 1.0000 H38 H 1 0.49280 0.88173 0.45171 1.0000 H39 H 1 0.79525 0.74815 0.11150 1.0000 H40 H 1 0.63069 0.68016 0.88773 1.0000 H41 H 1 0.77738 0.95086 0.70107 1.0000 H42 H 1 0.82860 0.03125 0.32747 1.0000 H43 H 1 0.69763 0.49452 0.67585 1.0000 H44 H 1 0.28271 0.91248 0.84152 1.0000 H45 H 1 0.18798 0.52342 0.86256 1.0000 H46 H 1 0.66294 0.32939 0.13812 1.0000 H47 H 1 0.04957 0.72666 0.83536 1.0000 H48 H 1 0.96658 0.28629 0.81409 1.0000 H49 H 1 0.47537 0.15533 0.18723 1.0000 H50 H 1 0.53427 0.73402 0.64033 1.0000 H51 H 1 0.64496 0.78760 0.30090 1.0000 H52 H 1 0.48138 0.34317 0.70325 1.0000 H53 H 1 0.01368 0.09492 0.47076 1.0000 H54 H 1 0.29513 0.26694 0.42039 1.0000 H55 H 1 0.83608 0.86485 0.57698 1.0000 H56 H 1 0.86415 0.48567 0.05943 1.0000 H57 H 1 0.55652 0.11328 0.87485 1.0000 H58 H 1 0.23639 0.67963 0.12449 1.0000 H59 H 1 0.01800 0.55513 0.96681 1.0000 H60 H 1 0.80193 0.26406 0.96110 1.0000 H61 H 1 0.30846 0.84528 0.04290 1.0000 H62 H 1 0.25848 0.25124 0.56360 1.0000 H63 H 1 0.44540 0.51112 0.50940 1.0000 H64 H 1 0.99708 0.93749 0.49144 1.0000 C1 C 1 0.64630 0.60647 0.41236 1.0000 C2 C 1 0.55856 0.97783 0.05751 1.0000 C3 C 1 0.47840 0.85638 0.01163 1.0000 C4 C 1 0.61654 0.53268 0.45905 1.0000 C5 C 1 0.54495 0.89337 0.14898 1.0000 C6 C 1 0.57971 0.44535 0.32726 1.0000 C7 C 1 0.18799 0.99853 0.39972 1.0000 C8 C 1 0.90392 0.28605 0.18147 1.0000 C9 C 1 0.98965 0.39704 0.17520 1.0000 C10 C 1 0.26778 0.08762 0.36959 1.0000 C11 C 1 0.86606 0.38359 0.21734 1.0000 C12 C 1 0.35262 0.14887 0.50843 1.0000 C13 C 1 0.38920 0.97874 0.57650 1.0000 C14 C 1 0.87725 0.54035 0.61024 1.0000 C15 C 1 0.43598 0.94655 0.61908 1.0000 C16 C 1 0.78946 0.49576 0.53433 1.0000 C17 C 1 0.26064 0.84226 0.62272 1.0000 C18 C 1 0.70834 0.36917 0.59984 1.0000 C19 C 1 0.28445 0.16216 0.73136 1.0000 C20 C 1 0.48489 0.03580 0.27987 1.0000 C21 C 1 0.37565 0.25011 0.81162 1.0000 C22 C 1 0.43275 0.06436 0.31328 1.0000 C23 C 1 0.40348 0.14708 0.76026 1.0000 C24 C 1 0.60948 0.22712 0.32594 1.0000 C25 C 1 0.90408 0.28429 0.67776 1.0000 C26 C 1 0.97634 0.15368 0.11868 1.0000 C27 C 1 0.03711 0.85710 0.88014 1.0000 C28 C 1 0.38101 0.64176 0.24105 1.0000 C29 C 1 0.88843 0.63124 0.24028 1.0000 C30 C 1 0.39536 0.65355 0.75678 1.0000 C31 C 1 0.74857 0.12069 0.68736 1.0000 C32 C 1 0.81211 0.00251 0.13067 1.0000 C33 C 1 0.87438 0.68282 0.87115 1.0000 C34 C 1 0.43793 0.56674 0.19315 1.0000 C35 C 1 0.99843 0.69586 0.37275 1.0000 C36 C 1 0.31447 0.62155 0.62438 1.0000 C37 C 1 0.75625 0.20859 0.71994 1.0000 C38 C 1 0.78549 0.00805 0.04953 1.0000 C39 C 1 0.96148 0.73854 0.95220 1.0000 C40 C 1 0.42983 0.55660 0.27364 1.0000 C41 C 1 0.90989 0.68769 0.37449 1.0000 C42 C 1 0.30328 0.53061 0.62398 1.0000 C43 C 1 0.76466 0.10346 0.40243 1.0000 C44 C 1 0.11508 0.01790 0.16313 1.0000 C45 C 1 0.85212 0.94884 0.83754 1.0000 C46 C 1 0.21246 0.63612 0.37800 1.0000 C47 C 1 0.58804 0.46788 0.07725 1.0000 C48 C 1 0.38496 0.50750 0.92218 1.0000 C49 C 1 0.95598 0.25108 0.46918 1.0000 C50 C 1 0.23786 0.20891 0.20533 1.0000 C51 C 1 0.99995 0.02790 0.79448 1.0000 C52 C 1 0.31958 0.81419 0.37901 1.0000 C53 C 1 0.69738 0.57512 0.00776 1.0000 C54 C 1 0.56216 0.68506 0.99258 1.0000 C55 C 1 0.92548 0.26338 0.39312 1.0000 C56 C 1 0.28306 0.17904 0.16183 1.0000 C57 C 1 0.01457 0.11742 0.83788 1.0000 C58 C 1 0.39441 0.81122 0.42376 1.0000 C59 C 1 0.72527 0.64983 0.08407 1.0000 C60 C 1 0.56003 0.63756 0.91543 1.0000 C61 C 1 0.63517 0.84124 0.49498 1.0000 C62 C 1 0.89046 0.88751 0.29506 1.0000 C63 C 1 0.59157 0.59522 0.70503 1.0000 C64 C 1 0.17162 0.65130 0.78315 1.0000 C65 C 1 0.13298 0.41727 0.01580 1.0000 C66 C 1 0.40447 0.12022 0.98526 1.0000 C67 C 1 0.70964 0.89484 0.63426 1.0000 C68 C 1 0.82691 0.96298 0.31583 1.0000 C69 C 1 0.64319 0.50750 0.68699 1.0000 C70 C 1 0.22771 0.81735 0.82635 1.0000 C71 C 1 0.14762 0.46981 0.90356 1.0000 C72 C 1 0.56864 0.24780 0.09744 1.0000 C73 C 1 0.11154 0.72570 0.82206 1.0000 C74 C 1 0.03824 0.35183 0.87858 1.0000 C75 C 1 0.47622 0.16272 0.12264 1.0000 C76 C 1 0.58960 0.78705 0.60384 1.0000 C77 C 1 0.73686 0.84286 0.30370 1.0000 C78 C 1 0.53524 0.43197 0.69924 1.0000 C79 C 1 0.11467 0.25040 0.67191 1.0000 C80 C 1 0.19348 0.36658 0.36491 1.0000 C81 C 1 0.00265 0.83273 0.63675 1.0000 C82 C 1 0.74814 0.39963 0.85165 1.0000 C83 C 1 0.64574 0.99548 0.84232 1.0000 C84 C 1 0.14882 0.79939 0.15481 1.0000 C85 C 1 0.06853 0.15413 0.54008 1.0000 C86 C 1 0.28002 0.32125 0.41574 1.0000 C87 C 1 0.89919 0.85973 0.58322 1.0000 C88 C 1 0.84652 0.46725 0.98890 1.0000 C89 C 1 0.60835 0.09442 0.87565 1.0000 C90 C 1 0.21684 0.73071 0.12355 1.0000 C91 C 1 0.92256 0.50196 0.94335 1.0000 C92 C 1 0.72958 0.16917 0.91759 1.0000 C93 C 1 0.25337 0.81324 0.08390 1.0000 C94 C 1 0.18973 0.23314 0.58502 1.0000 C95 C 1 0.35531 0.44203 0.45840 1.0000 C96 C 1 0.98021 0.89795 0.54228 1.0000 N1 N 1 0.62116 0.54886 0.32724 1.0000 N2 N 1 0.60083 0.00026 0.14582 1.0000 N3 N 1 0.47012 0.80267 0.07156 1.0000 N4 N 1 0.57279 0.42888 0.40320 1.0000 N5 N 1 0.24342 0.03958 0.48957 1.0000 N6 N 1 0.82443 0.27831 0.20853 1.0000 N7 N 1 0.96374 0.45928 0.19761 1.0000 N8 N 1 0.37402 0.18473 0.44070 1.0000 N9 N 1 0.27493 0.90973 0.57836 1.0000 N10 N 1 0.82399 0.45880 0.65236 1.0000 N11 N 1 0.20233 0.70111 0.35016 1.0000 N12 N 1 0.68069 0.38602 0.52864 1.0000 N13 N 1 0.30367 0.09671 0.69872 1.0000 N14 N 1 0.59823 0.14147 0.28788 1.0000 N15 N 1 0.98364 0.65947 0.28584 1.0000 N16 N 1 0.51392 0.18788 0.34257 1.0000 N17 N 1 0.84447 0.17066 0.66060 1.0000 N18 N 1 0.93538 0.09697 0.17462 1.0000 N19 N 1 0.92417 0.76003 0.82533 1.0000 N20 N 1 0.37451 0.70035 0.71028 1.0000 N21 N 1 0.40676 0.62227 0.17323 1.0000 N22 N 1 0.45190 0.23963 0.82905 1.0000 N23 N 1 0.85733 0.31359 0.71389 1.0000 N24 N 1 0.89204 0.10616 0.04309 1.0000 N25 N 1 0.06589 0.85044 0.95678 1.0000 N26 N 1 0.39361 0.60575 0.30403 1.0000 N27 N 1 0.83982 0.64638 0.28869 1.0000 N28 N 1 0.35626 0.55251 0.70962 1.0000 N29 N 1 0.85195 0.14708 0.47415 1.0000 N30 N 1 0.13015 0.10471 0.20661 1.0000 N31 N 1 0.89452 0.91940 0.79378 1.0000 N32 N 1 0.35232 0.85803 0.64835 1.0000 N33 N 1 0.44906 0.60045 0.99671 1.0000 N34 N 1 0.60842 0.45780 0.00361 1.0000 N35 N 1 0.80231 0.16730 0.35020 1.0000 N36 N 1 0.20395 0.05604 0.13566 1.0000 N37 N 1 0.91833 0.06544 0.86455 1.0000 N38 N 1 0.32411 0.69573 0.42346 1.0000 N39 N 1 0.65303 0.57939 0.12826 1.0000 N40 N 1 0.44503 0.52209 0.87052 1.0000 N41 N 1 0.73830 0.92892 0.56305 1.0000 N42 N 1 0.92618 0.99096 0.31024 1.0000 N43 N 1 0.67890 0.61316 0.69081 1.0000 N44 N 1 0.26644 0.76856 0.80188 1.0000 N45 N 1 0.20809 0.51210 0.99289 1.0000 N46 N 1 0.52174 0.21910 0.00814 1.0000 N47 N 1 0.07620 0.61886 0.79407 1.0000 N48 N 1 0.02966 0.31895 0.95157 1.0000 N49 N 1 0.37064 0.08066 0.04961 1.0000 N50 N 1 0.54282 0.75287 0.51373 1.0000 N51 N 1 0.77948 0.79551 0.29124 1.0000 N52 N 1 0.50232 0.48910 0.70990 1.0000 N53 N 1 0.02120 0.16532 0.59713 1.0000 N54 N 1 0.17570 0.27361 0.35653 1.0000 N55 N 1 0.91378 0.81680 0.64313 1.0000 N56 N 1 0.73384 0.40083 0.92881 1.0000 N57 N 1 0.55505 0.98219 0.82740 1.0000 N58 N 1 0.14892 0.72224 0.16901 1.0000 N59 N 1 0.85802 0.45815 0.85512 1.0000 N60 N 1 0.75222 0.10416 0.89527 1.0000 N61 N 1 0.20915 0.85693 0.10487 1.0000 N62 N 1 0.21839 0.29415 0.67019 1.0000 N63 N 1 0.29818 0.47006 0.42568 1.0000 N64 N 1 0.04570 0.87911 0.57671 1.0000 F1 F 1 0.70726 0.34285 0.34676 1.0000 F2 F 1 0.45041 0.10684 0.75594 1.0000 F3 F 1 0.62817 0.27090 0.61701 1.0000 F4 F 1 0.16261 0.76654 0.64101 1.0000 F5 F 1 0.43678 0.21408 0.58829 1.0000 F6 F 1 0.81289 0.41103 0.24243 1.0000 F7 F 1 0.55021 0.36665 0.25753 1.0000 F8 F 1 0.56271 0.87860 0.22423 1.0000 F9 F 1 0.65887 0.34365 0.77650 1.0000 F10 F 1 0.63095 0.90672 0.80596 1.0000 F11 F 1 0.09259 0.81764 0.18840 1.0000 F12 F 1 0.10656 0.29089 0.74215 1.0000 F13 F 1 0.11511 0.35819 0.31541 1.0000 F14 F 1 0.04757 0.80805 0.68772 1.0000 F15 F 1 0.17401 0.57301 0.75780 1.0000 F16 F 1 0.15887 0.42188 0.09780 1.0000 F17 F 1 0.32725 0.06369 0.90323 1.0000 F18 F 1 0.62296 0.84458 0.41463 1.0000 F19 F 1 0.95798 0.87470 0.27959 1.0000 F20 F 1 0.59634 0.67975 0.71839 1.0000 F21 F 1 0.11897 0.52018 0.36116 1.0000 F22 F 1 0.51109 0.37484 0.10018 1.0000 F23 F 1 0.26937 0.40745 0.89965 1.0000 F24 F 1 0.64933 0.00577 0.38455 1.0000 F25 F 1 0.01890 0.90253 0.14681 1.0000 F26 F 1 0.75333 0.86994 0.85448 1.0000 F27 F 1 0.34201 0.69010 0.24345 1.0000 F28 F 1 0.84321 0.58659 0.15273 1.0000 F29 F 1 0.44799 0.70329 0.84397 1.0000 F30 F 1 0.00238 0.36046 0.65999 1.0000 F31 F 1 0.09230 0.24924 0.13773 1.0000 F32 F 1 0.11362 0.95178 0.85873 1.0000 Zn1 Zn 1 0.20642 0.96884 0.58067 1.0000 Zn2 Zn 1 0.70694 0.14980 0.24709 1.0000 Zn3 Zn 1 0.07123 0.63355 0.24502 1.0000 Zn4 Zn 1 0.53143 0.29690 0.43163 1.0000 Zn5 Zn 1 0.86113 0.09519 0.57147 1.0000 Zn6 Zn 1 0.04152 0.11350 0.26682 1.0000 Zn7 Zn 1 0.84489 0.77129 0.73370 1.0000 Zn8 Zn 1 0.39085 0.82963 0.75148 1.0000 Zn9 Zn 1 0.38200 0.63857 0.05991 1.0000 Zn10 Zn 1 0.58237 0.32654 0.94115 1.0000 Zn11 Zn 1 0.90841 0.46424 0.75468 1.0000 Zn12 Zn 1 0.90153 0.15220 0.94072 1.0000 Zn13 Zn 1 0.21413 0.96251 0.05947 1.0000 Zn14 Zn 1 0.38243 0.62663 0.42171 1.0000 Zn15 Zn 1 0.71040 0.63465 0.25578 1.0000 Zn16 Zn 1 0.37532 0.45468 0.74277 1.0000 #End # Attachment 'coi_meth.cif' data_5 _database_code_depnum_ccdc_archive 'CCDC 856321' _chemical_formula_sum coi_meth _cell_length_a 17.448598 _cell_length_b 17.422503 _cell_length_c 17.410828 _cell_angle_alpha 98.315771 _cell_angle_beta 98.218687 _cell_angle_gamma 135.560196 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.576096 0.865130 0.251409 H 0.715526 0.987448 0.245651 H 0.630928 0.837810 0.187737 H 0.651144 0.422415 0.234369 H 0.582399 0.310545 0.280371 H 0.734661 0.451109 0.330378 H 0.739670 0.332811 0.265101 H 0.794347 0.442483 0.220714 H 0.882011 0.485478 0.321080 H 0.567033 0.324015 0.614177 H 0.497430 0.192854 0.636109 H 0.462768 0.264436 0.666391 H 0.068084 0.734292 0.603663 H 0.136067 0.744532 0.700224 H 0.098107 0.654707 0.602030 H 0.707591 0.232158 0.560947 H 0.578206 0.192895 0.524881 H 0.641759 0.224487 0.633078 H 0.476964 0.100673 0.716560 H 0.408955 0.032721 0.786872 H 0.555297 0.182136 0.827234 H 0.804940 0.427322 0.417626 H 0.834197 0.347143 0.392157 H 0.787662 0.346150 0.478452 H 0.615313 0.636204 0.409323 H 0.530701 0.028474 0.052708 H 0.377816 0.792584 0.962843 H 0.529501 0.473364 0.488073 H 0.116282 0.967378 0.417019 H 0.869625 0.210428 0.127972 H 0.036340 0.435204 0.118174 H 0.279560 0.120048 0.343960 H 0.403301 0.022839 0.536547 H 0.945551 0.655423 0.700059 H 0.505886 0.977716 0.627556 H 0.786915 0.583258 0.552264 H 0.235938 0.161443 0.707923 H 0.439395 0.977005 0.214234 H 0.423229 0.346130 0.857212 H 0.371493 0.046142 0.315352 H 0.729780 0.055671 0.683728 H 0.794114 0.977514 0.170413 H 0.807725 0.622684 0.827512 H 0.484888 0.561750 0.145602 H 0.095031 0.740930 0.425386 H 0.312611 0.665830 0.576040 H 0.764805 0.227145 0.785033 H 0.727357 0.011286 0.033567 H 0.979704 0.695087 0.964666 H 0.446119 0.521362 0.293392 H 0.912208 0.707384 0.428541 H 0.275725 0.479641 0.574454 H 0.030987 0.236189 0.448955 H 0.331656 0.282390 0.297869 H 0.980465 0.031103 0.700001 H 0.353439 0.880924 0.374158 H 0.729031 0.603311 0.974339 H 0.627733 0.754907 0.029062 H 0.955937 0.248727 0.301893 H 0.405639 0.208435 0.212146 H 0.994882 0.192598 0.787164 H 0.487059 0.866810 0.465008 H 0.772600 0.738811 0.122170 H 0.615959 0.651386 0.881315 H 0.773139 0.934376 0.656689 H 0.868964 0.027070 0.340047 H 0.682501 0.524011 0.659455 H 0.317133 0.920217 0.880581 H 0.187493 0.569018 0.898053 H 0.671857 0.288503 0.103359 H 0.082797 0.744232 0.870138 H 0.963646 0.333367 0.836694 H 0.495981 0.125099 0.162751 H 0.546460 0.698013 0.584482 H 0.720777 0.804787 0.356632 H 0.446117 0.360958 0.648425 H 0.987043 0.044405 0.508694 H 0.223589 0.235444 0.440720 H 0.797100 0.784542 0.556865 H 0.835369 0.420693 0.038921 H 0.545010 0.081016 0.914074 H 0.167700 0.631370 0.086134 H 0.979258 0.481649 0.948093 H 0.780954 0.227795 0.995508 H 0.231020 0.784322 0.003525 H 0.227715 0.207942 0.589765 H 0.386463 0.477526 0.517725 H 0.965640 0.875828 0.483186 H 0.873806 0.309480 0.521131 H 0.100002 0.122171 0.060295 H 0.059196 0.038651 0.935665 H 0.958249 0.442799 0.606494 H 0.100668 0.208312 0.013221 H 0.192751 0.088079 0.985141 H 1.015149 0.389487 0.585269 H 0.178550 0.263730 0.123505 H 0.139849 0.055536 0.874564 H 0.354819 0.727796 0.175044 H 0.929916 0.605011 0.128481 H 0.476416 0.801987 0.873337 H 0.244344 0.621454 0.214393 H 0.781214 0.495364 0.126196 H 0.372211 0.655785 0.876773 H 0.382946 0.759115 0.285411 H 0.847952 0.633140 0.125549 H 0.510615 0.725496 0.876061 H 0.588690 0.001999 0.364458 H 0.975402 0.841588 0.085665 H 0.756393 0.889556 0.914844 H 0.664866 0.047194 0.473041 H 0.943670 0.918505 0.115406 H 0.800643 0.825702 0.882745 H 0.666267 0.139357 0.436529 H 0.982534 0.919026 0.025126 H 0.894584 0.956059 0.972840 H 0.053310 0.499348 0.400135 H 0.409064 0.301367 0.059574 H 0.244593 0.346889 0.943908 H 0.042915 0.437230 0.301677 H 0.503364 0.300450 0.115382 H 0.184961 0.384655 0.891171 H 0.128869 0.465045 0.398102 H 0.487131 0.383211 0.169175 H 0.212981 0.315517 0.834050 H 0.596358 0.790033 0.333455 H 0.013265 0.849313 0.304841 H 0.541993 0.705255 0.695579 H 0.553598 0.854181 0.361662 H 0.941869 0.806405 0.197997 H 0.608490 0.743532 0.802464 H 0.707003 0.947178 0.384460 H 0.072801 0.960111 0.258866 H 0.698995 0.811781 0.740033 H 0.163997 0.559288 0.681924 H 0.230209 0.413355 0.104317 H 0.313320 0.132721 0.898378 H 0.222669 0.574687 0.783008 H 0.186333 0.470794 0.146833 H 0.326474 0.045345 0.853997 H 0.068371 0.474951 0.738701 H 0.077093 0.316517 0.091197 H 0.228199 -0.008722 0.909719 H 0.125138 0.406902 0.676233 H 0.192810 0.371431 0.216061 H 0.157102 -0.018396 0.784509 H 0.026163 0.297246 0.718775 H 0.052623 0.275223 0.228267 H 0.050412 0.828712 0.772019 H 0.182907 0.409306 0.771066 H 0.159474 0.432718 0.272446 H 0.164384 0.893842 0.728579 H 0.651567 0.443179 0.811306 H 0.587560 0.897818 0.705596 H 0.192226 0.883472 0.292947 H 0.740462 0.465422 0.752568 H 0.735313 0.986597 0.772060 H 0.213451 0.963507 0.225701 H 0.613248 0.321975 0.750154 H 0.610212 0.858889 0.787839 H 0.070487 0.822088 0.210037 C 0.626205 0.897361 0.208912 C 0.646704 0.406237 0.293712 C 0.819923 0.413837 0.259182 C 0.484291 0.242111 0.617223 C 0.132150 0.738895 0.635039 C 0.661535 0.250417 0.577943 C 0.468122 0.118471 0.776956 C 0.775734 0.344881 0.413649 C 0.607577 0.566596 0.397779 C 0.524576 0.965583 0.068349 C 0.448547 0.847680 0.024017 C 0.564203 0.485555 0.437258 C 0.568412 0.900288 0.139543 C 0.616878 0.453791 0.342297 C 0.212430 0.041813 0.442819 C 0.889324 0.286657 0.153827 C 0.973015 0.398896 0.150197 C 0.292770 0.115995 0.406417 C 0.871252 0.387616 0.218061 C 0.388473 0.171237 0.535564 C 0.370887 0.966519 0.574291 C 0.868264 0.567475 0.652879 C 0.419835 0.941318 0.617617 C 0.788774 0.531414 0.580345 C 0.248425 0.838774 0.628216 C 0.733108 0.376321 0.595314 C 0.309779 0.182129 0.743584 C 0.492942 0.059320 0.266376 C 0.401732 0.272949 0.818061 C 0.458951 0.092875 0.316229 C 0.420477 0.163510 0.776577 C 0.650492 0.235986 0.358553 C 0.879591 0.292687 0.641147 C 0.986938 0.128649 0.084183 C 0.043968 0.902949 0.913649 C 0.383781 0.641003 0.225172 C 0.912148 0.637845 0.245321 C 0.392044 0.666116 0.756842 C 0.776801 0.142819 0.682986 C 0.841962 0.024936 0.130570 C 0.894788 0.711010 0.867303 C 0.450515 0.579327 0.184178 C 0.021985 0.706748 0.373667 C 0.330640 0.645232 0.628128 C 0.794583 0.227881 0.732920 C 0.809887 0.042628 0.063334 C 0.980147 0.747155 0.934781 C 0.432456 0.560673 0.257968 C 0.931906 0.691072 0.375083 C 0.313738 0.553817 0.627482 C 0.778498 0.133772 0.403614 C 0.126673 0.031815 0.144331 C 0.884833 0.979949 0.853781 C 0.210585 0.621406 0.373314 C 0.591722 0.463283 0.093447 C 0.369282 0.496617 0.910034 C 0.950332 0.208432 0.420262 C 0.280551 0.202489 0.244096 C 0.955207 0.034180 0.754065 C 0.325687 0.804031 0.383858 C 0.693052 0.576725 0.024237 C 0.551524 0.668575 0.979244 C 0.914150 0.216212 0.348116 C 0.317522 0.166863 0.201007 C 0.963549 0.114833 0.797644 C 0.393000 0.797215 0.427387 C 0.717212 0.644882 0.098344 C 0.545802 0.619027 0.905100 C 0.633307 0.848989 0.464110 C 0.920285 0.886381 0.284516 C 0.600541 0.633693 0.716410 C 0.169989 0.653978 0.783448 C 0.135614 0.419297 0.014832 C 0.406910 0.124114 0.986160 C 0.706791 0.884482 0.594035 C 0.865199 0.960667 0.323898 C 0.633577 0.537594 0.676520 C 0.249025 0.824503 0.849360 C 0.150134 0.499849 0.924428 C 0.576650 0.225953 0.076581 C 0.133147 0.737462 0.845298 C 0.038325 0.383469 0.894254 C 0.489551 0.143685 0.105763 C 0.595737 0.767763 0.558166 C 0.792962 0.851655 0.332701 C 0.516890 0.457281 0.670354 C 0.110799 0.273187 0.659178 C 0.197955 0.359810 0.336270 C 0.026194 0.865702 0.663933 C 0.762480 0.429649 0.860932 C 0.649805 0.008816 0.830841 C 0.177967 0.819419 0.168079 C 0.049165 0.128419 0.561260 C 0.234009 0.297975 0.418989 C 0.881888 0.818110 0.579869 C 0.828037 0.428767 0.977335 C 0.599401 0.074289 0.898117 C 0.176365 0.701446 0.101562 C 0.900439 0.459271 0.932422 C 0.717255 0.148016 0.939306 C 0.208031 0.777438 0.059833 C 0.169310 0.210879 0.601811 C 0.314863 0.418609 0.456730 C 0.966484 0.863855 0.543702 C 0.935494 0.363121 0.586605 C 0.097290 0.184588 0.069683 C 0.113408 0.027701 0.927928 C 0.340037 0.689893 0.224826 C 0.866464 0.591326 0.152409 C 0.440396 0.715176 0.849739 C 0.669070 0.077400 0.420011 C 1.001080 0.922306 0.090174 C 0.831060 0.909199 0.908465 C 0.103106 0.498652 0.366812 C 0.493637 0.356347 0.110684 C 0.245883 0.380354 0.893429 C 0.622440 0.861190 0.381663 C 0.991088 0.875410 0.260138 C 0.613887 0.729090 0.740006 C 0.155129 0.560839 0.744004 C 0.158962 0.403848 0.093039 C 0.313901 0.071433 0.908332 C 0.111203 0.350188 0.709574 C 0.147425 0.359811 0.259748 C 0.102928 0.892643 0.740843 C 0.688783 0.415668 0.790876 C 0.645412 0.934824 0.770335 C 0.164107 0.875601 0.227965 N 0.640596 0.545743 0.337236 N 0.599617 -0.001790 0.141934 N 0.476604 0.806469 0.069303 N 0.570955 0.414709 0.401790 N 0.273479 0.076789 0.524311 N 0.825151 0.280280 0.197194 N 0.962129 0.463357 0.191739 N 0.404355 0.197185 0.465588 N 0.263495 0.903877 0.582839 N 0.832907 0.469591 0.662019 N 0.210239 0.692158 0.348693 N 0.703268 0.410446 0.544768 N 0.322416 0.113513 0.717375 N 0.614387 0.151073 0.292750 N 0.008298 0.672279 0.291413 N 0.558240 0.204448 0.373612 N 0.831256 0.184337 0.625805 N 0.953803 0.080168 0.144009 N 0.935689 0.809197 0.853740 N 0.379499 0.715241 0.710153 N 0.418775 0.629421 0.163767 N 0.470649 0.259894 0.838570 N 0.861004 0.323216 0.706803 N 0.902703 0.109661 0.034835 N 0.075163 0.868776 0.963219 N 0.390869 0.600461 0.283889 N 0.862955 0.647982 0.293743 N 0.353180 0.567717 0.709057 N 0.863557 0.155256 0.454433 N 0.159786 0.116153 0.208205 N 0.904574 0.948881 0.789585 N 0.342662 0.861408 0.652618 N 0.439301 0.591471 0.981739 N 0.614613 0.461867 0.021741 N 0.806067 0.169268 0.337944 N 0.220428 0.059503 0.138211 N 0.919159 0.080347 0.860343 N 0.320463 0.680817 0.418845 N 0.655249 0.573471 0.143255 N 0.429707 0.511290 0.860183 N 0.729467 0.935727 0.534065 N 0.945130 0.981466 0.292583 N 0.686354 0.649540 0.706547 N 0.272002 0.771325 0.809327 N 0.212249 0.522080 0.000664 N 0.524018 0.214203 1.000919 N 0.083507 0.629383 0.803175 N 0.029906 0.332854 0.952023 N 0.381894 0.079316 0.047953 N 0.549533 0.746069 0.476241 N 0.827618 0.804754 0.307156 N 0.496788 0.518610 0.696208 N 0.012937 0.168927 0.597917 N 0.160581 0.261699 0.342482 N 0.920736 0.819992 0.656305 N 0.740528 0.410046 0.931848 N 0.556852 0.986143 0.829294 N 0.157383 0.728285 0.170285 N 0.857862 0.458589 0.858288 N 0.748506 0.105457 0.896832 N 0.207837 0.851365 0.101778 N 0.208006 0.302579 0.664223 N 0.291235 0.457369 0.404056 N 0.057646 0.893327 0.597171 Zn 0.220223 0.986406 0.600974 Zn 0.709882 0.149555 0.238879 Zn 0.088026 0.641039 0.248498 Zn 0.555939 0.305782 0.445253 Zn 0.859373 0.108331 0.554292 Zn 0.053152 0.109328 0.248525 Zn 0.858657 0.802330 0.748762 Zn 0.391225 0.838288 0.752094 Zn 0.388727 0.641171 0.052590 Zn 0.593141 0.340262 0.949903 Zn 0.911668 0.471880 0.761071 Zn 0.899852 0.160416 0.936734 Zn 0.223801 0.963647 0.061635 Zn 0.382077 0.616747 0.400461 Zn 0.736205 0.637290 0.269401 Zn 0.367515 0.465806 0.733876 #End of data_n # Attachment 'crb_F.cif' data_6 _database_code_depnum_ccdc_archive 'CCDC 856322' _chemical_formula_sum crb_F _cell_length_a 22.284146 _cell_length_b 9.601901 _cell_length_c 24.722138 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.333300 0.535680 0.026238 H 0.166709 0.464256 0.526267 H 0.833271 0.964241 0.973728 H 0.666687 0.035710 0.473716 H 0.666725 0.464215 0.973761 H 0.833309 0.535666 0.473775 H 0.166686 0.035682 0.026264 H 0.108767 0.537934 0.750785 H 0.391200 0.461990 0.250806 H 0.608787 0.961994 0.249183 H 0.891226 0.037925 0.749206 H 0.891232 0.462039 0.249200 H 0.608759 0.537929 0.749210 H 0.391231 0.037913 0.750799 H 0.397670 0.280674 0.024477 H 0.102322 0.719224 0.524462 H 0.897667 0.219236 0.975503 H 0.602274 0.780743 0.475488 H 0.602300 0.719149 0.975513 H 0.897668 0.280692 0.475546 H 0.102294 0.780723 0.024453 H 0.880786 0.273459 0.817377 H 0.619217 0.726542 0.317392 H 0.380791 0.226518 0.182588 H 0.119200 0.773419 0.682592 H 0.119205 0.726512 0.182607 H 0.380784 0.273450 0.682610 H 0.619193 0.773460 0.817386 H 0.108642 0.301042 0.809411 H 0.391334 0.698918 0.309430 H 0.608690 0.198879 0.190602 H 0.891326 0.801066 0.690585 H 0.891271 0.698851 0.190600 H 0.608679 0.301026 0.690584 H 0.391305 0.801025 0.809422 H 0.796756 0.703048 0.903981 H 0.703202 0.296831 0.403976 H 0.296782 0.796880 0.096045 H 0.203195 0.203248 0.596024 H 0.203204 0.296827 0.096045 H 0.296791 0.703246 0.596015 H 0.703197 0.203227 0.903972 H 0.199898 0.303703 0.887328 H 0.300090 0.696223 0.387364 H 0.699940 0.196211 0.112666 H 0.800078 0.803679 0.612620 H 0.800033 0.696110 0.112626 H 0.699916 0.303733 0.612636 H 0.300067 0.803744 0.887368 H 0.878818 0.701962 0.817135 H 0.621153 0.297992 0.317136 H 0.378860 0.798051 0.182867 H 0.121111 0.201996 0.682832 H 0.121119 0.298064 0.182851 H 0.378856 0.701979 0.682843 H 0.621119 0.201981 0.817154 H 0.878825 0.798064 0.317132 H 0.199898 0.196294 0.387319 H 0.796772 0.796943 0.403982 H 0.108642 0.198925 0.309415 H 0.880790 0.226535 0.317390 H 0.397656 0.219243 0.524492 H 0.108784 0.962015 0.250801 H 0.333265 0.964247 0.526282 C 0.082964 0.484431 0.915303 C 0.417034 0.515478 0.415297 C 0.582973 0.015523 0.084716 C 0.917033 0.984446 0.584691 C 0.917045 0.515508 0.084715 C 0.582950 0.484413 0.584694 C 0.417027 0.984399 0.915305 C 0.259925 0.265171 0.990072 C 0.240071 0.734762 0.490064 C 0.759913 0.234788 0.009915 C 0.740025 0.765167 0.509920 C 0.740051 0.734802 0.009937 C 0.759912 0.265156 0.509907 C 0.240042 0.765149 0.990062 C 0.077581 0.624668 0.743254 C 0.422398 0.375270 0.243270 C 0.577591 0.875284 0.256725 C 0.922418 0.124662 0.756726 C 0.922423 0.375302 0.256727 C 0.577568 0.624664 0.756735 C 0.422408 0.124680 0.743272 C 0.318530 0.429425 0.016128 C 0.181467 0.570505 0.516134 C 0.818508 0.070514 0.983845 C 0.681441 0.929445 0.483828 C 0.681487 0.570479 0.983870 C 0.818524 0.429414 0.483872 C 0.181448 0.929429 0.016139 C 0.997884 0.748416 0.750680 C 0.502110 0.251557 0.250686 C 0.497887 0.751558 0.249315 C 0.002118 0.248380 0.749291 C 0.002121 0.251568 0.249303 C 0.497860 0.748386 0.749307 C 0.502115 0.248416 0.750699 C 0.350437 0.305078 0.015190 C 0.149554 0.694844 0.515182 C 0.850431 0.194850 0.984785 C 0.649510 0.805125 0.484777 C 0.649541 0.694784 0.984803 C 0.850428 0.305066 0.484814 C 0.149529 0.805106 0.015178 C 0.913125 0.511021 0.918683 C 0.586879 0.488954 0.418687 C 0.413107 -0.011054 0.081300 C 0.086919 1.011034 0.581273 C 0.086903 0.488953 0.081277 C 0.413080 0.511039 0.581279 C 0.586909 1.011022 0.918709 C 0.917204 0.240219 0.790153 C 0.582799 0.759757 0.290169 C 0.417203 0.259740 0.209821 C 0.082786 0.740209 0.709817 C 0.082796 0.759749 0.209834 C 0.417199 0.240229 0.709837 C 0.582776 0.740221 0.790164 C 0.111403 0.356931 0.848159 C 0.388583 0.643024 0.348171 C 0.611446 0.143012 0.151854 C 0.888571 0.856947 0.651829 C 0.888534 0.642993 0.151847 C 0.611423 0.356918 0.651834 C 0.388559 0.856938 0.848168 C 0.839892 0.648574 0.898955 C 0.660090 0.351357 0.398948 C 0.339899 0.851385 0.101060 C 0.160091 0.148652 0.601038 C 0.160096 0.351369 0.101057 C 0.339898 0.648665 0.601037 C 0.660088 0.148642 0.898950 C 0.156454 0.357836 0.886669 C 0.343535 0.642100 0.386685 C 0.656485 0.142103 0.113335 C 0.843527 0.857847 0.613304 C 0.843502 0.642046 0.113316 C 0.656465 0.357853 0.613314 C 0.343517 0.857866 0.886691 C 0.879464 0.645666 0.855769 C 0.620517 0.354293 0.355767 C 0.379484 0.854326 0.144230 C 0.120492 0.145670 0.644201 C 0.120501 0.354354 0.144218 C 0.379485 0.645674 0.644208 C 0.620495 0.145654 0.855784 C 0.879466 0.854342 0.355773 C 0.156457 0.142135 0.386667 C 0.839898 0.851425 0.398958 C 0.111403 0.143020 0.348161 C 0.917211 0.259760 0.290165 C 0.913124 -0.011040 0.418695 C 0.350424 0.194845 0.515199 C 0.997887 0.751583 0.250692 C 0.318514 0.070508 0.516149 C 0.077596 0.875281 0.243279 C 0.259917 0.234765 0.490061 C 0.082981 0.015512 0.415303 N 0.022321 0.630900 0.769652 N 0.477660 0.369051 0.269666 N 0.522328 0.869059 0.230337 N 0.977675 0.130867 0.730330 N 0.977685 0.369079 0.230330 N 0.522308 0.630879 0.730343 N 0.477669 0.130901 0.769671 N 0.969109 0.319401 0.785007 N 0.530895 0.680556 0.285043 N 0.469110 0.180573 0.214958 N 0.030887 0.819415 0.714952 N 0.030892 0.680581 0.214965 N 0.469108 0.319419 0.714977 N 0.530867 0.819409 0.785027 N 0.259754 0.402266 -0.000353 N 0.240241 0.597684 0.499657 N 0.759739 0.097711 1.000334 N 0.740221 0.902267 0.500319 N 0.740254 0.597715 1.000355 N 0.759741 0.402248 0.500337 N 0.240226 0.902251 -0.000339 N 0.188151 0.699846 -0.001771 N 0.311799 0.300112 0.498246 N 0.688150 0.800086 1.001749 N 0.811792 0.199810 0.501733 N 0.811807 0.300124 1.001724 N 0.688135 0.699863 0.501738 N 0.311806 0.199825 -0.001743 N 0.064250 0.439443 0.866822 N 0.435735 0.560509 0.366813 N 0.564282 0.060526 0.133205 N 0.935726 0.939455 0.633174 N 0.935709 0.560533 0.133205 N 0.564262 0.439407 0.633181 N 0.435724 0.939412 0.866819 N 0.137830 0.440284 0.929612 N 0.362168 0.559623 0.429617 N 0.637840 0.059655 0.070397 N 0.862169 0.940312 0.570368 N 0.862177 0.559608 0.070384 N 0.637819 0.440295 0.570374 N 0.362163 0.940296 0.929633 N 0.926520 0.556129 0.868645 N 0.573471 0.443843 0.368648 N 0.426527 0.943867 0.131331 N 0.073465 0.056071 0.631302 N 0.073466 0.443913 0.131312 N 0.426512 0.556081 0.631310 N 0.573470 0.056062 0.868679 N 0.861989 0.561215 0.939074 N 0.638014 0.438726 0.439071 N 0.361966 0.938735 0.060927 N 0.138049 0.061281 0.560901 N 0.138043 0.438706 0.060916 N 0.361949 0.561299 0.560901 N 0.638040 0.061276 0.939084 N 0.861988 0.938770 0.439082 N 0.926517 0.943863 0.368654 N 0.137845 0.059672 0.429612 N 0.064255 0.060505 0.366824 N 0.188185 0.800113 0.498239 N 0.259741 0.097681 0.499654 N 0.969116 0.180565 0.285025 N 0.022338 0.869078 0.269668 F 0.947460 0.420555 0.945618 F 0.552546 0.579424 0.445622 F 0.447433 0.079408 0.054352 F 0.052603 0.920596 0.554308 F 0.052587 0.579383 0.054312 F 0.447398 0.420584 0.554320 F 0.552596 0.920581 0.945673 F 0.942731 0.792368 0.764901 F 0.557269 0.207622 0.264899 F 0.442731 0.707607 0.235100 F 0.057272 0.292311 0.735082 F 0.057272 0.207619 0.235088 F 0.442704 0.792306 0.735098 F 0.557271 0.292355 0.764904 F 0.210579 0.198481 0.973040 F 0.289422 0.801466 0.473039 F 0.710585 0.301534 0.026970 F 0.789376 0.698457 0.526964 F 0.789381 0.801587 0.026981 F 0.710561 0.198474 0.526937 F 0.289392 0.698453 0.973030 F 0.050143 0.565923 0.947426 F 0.449856 0.433945 0.447404 F 0.550146 0.934041 0.052596 F 0.949866 0.065918 0.552571 F 0.949908 0.434038 0.052604 F 0.550109 0.565891 0.552577 F 0.449878 0.065832 0.947420 F 0.050177 0.933997 0.447421 F 0.210571 0.301470 0.473026 F 0.942724 0.707676 0.264895 F 0.947468 0.079420 0.445624 Zn -0.006553 0.492149 0.823493 Zn 0.506527 0.507802 0.323500 Zn 0.493469 0.007811 0.176487 Zn 1.006527 0.992131 0.676471 Zn 1.006526 0.507850 0.176479 Zn 0.493457 0.492135 0.676483 Zn 0.506524 0.992136 0.823519 Zn 0.180778 0.496834 0.995113 Zn 0.319213 0.503095 0.495123 Zn 0.680762 1.003122 0.004878 Zn 0.819202 -0.003191 0.504869 Zn 0.819216 0.503114 0.004867 Zn 0.680763 0.496822 0.504874 Zn 0.319204 -0.003180 0.995131 Zn 0.180779 1.003100 0.495117 Zn -0.006540 0.007822 0.323496 #End of data_n # Attachment 'crb_meth.cif' data_7 _database_code_depnum_ccdc_archive 'CCDC 856323' _chemical_formula_sum crb_meth _cell_length_a 18.863862 _cell_length_b 7.730467 _cell_length_c 15.439474 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.652724 0.924545 0.871337 H 0.847275 0.075455 0.371338 H 0.347275 0.924552 0.871336 H 0.598641 0.016011 0.957694 H 0.901358 0.983983 0.457694 H 0.401355 0.016014 0.957696 H 0.693171 1.047147 0.956878 H 0.806828 -0.047146 0.456880 H 0.306826 1.047152 0.956875 H 0.668484 0.562702 0.170058 H 0.831519 0.437298 0.670061 H 0.331517 0.562712 0.170059 H 0.665757 0.370653 0.016122 H 0.834243 0.629349 0.516124 H 0.334240 0.370656 0.016123 H 0.382310 0.841546 0.371378 H 0.117687 0.158440 0.871368 H 0.617692 0.841537 0.371381 H 0.384719 0.659834 0.642873 H 0.115284 0.340160 0.142871 H 0.615284 0.659840 0.642870 H 0.211621 0.135164 0.049287 H 0.288380 0.864834 0.549293 H 0.788376 0.135160 0.049287 H 0.213428 0.379701 0.956714 H 0.286550 0.620293 0.456719 H 0.786547 0.379706 0.956719 H 0.319652 0.390756 0.340336 H 0.180356 0.609234 0.840341 H 0.680344 0.390754 0.340330 H 0.321772 0.097179 0.670569 H 0.178229 0.902826 0.170567 H 0.678228 0.097176 0.670567 H 0.291721 0.177849 0.373516 H 0.208281 0.822144 0.873519 H 0.708288 0.177867 0.373518 H 0.291389 0.307513 0.635662 H 0.208613 0.692490 0.135662 H 0.708612 0.307512 0.635660 H 0.365064 0.202914 0.299208 H 0.134940 0.797063 0.799208 H 0.634938 0.202890 0.299219 H 0.365439 0.290227 0.708705 H 0.134563 0.709780 0.208706 H 0.634563 0.290223 0.708704 H 0.425873 0.322126 0.141670 H 0.074128 0.677873 0.641664 H 0.574129 0.322122 0.141668 H 0.425429 0.183556 0.835324 H 0.074572 0.816438 0.335322 H 0.574570 0.183558 0.835321 H 0.499999 0.810043 0.869408 H 0.500001 0.687708 0.141221 H 0.547814 0.722847 0.240700 H 0.952187 0.277147 0.740699 H 0.452187 0.722849 0.240699 H 0.547819 0.799701 0.768230 H 0.952181 0.200296 0.268228 H 0.452180 0.799704 0.768229 H 0.047820 0.200295 0.268228 H 0.047814 0.277153 0.740699 H -0.000001 0.312290 0.641220 H 0.000000 0.189954 0.369406 H 0.925431 0.816440 0.335322 H 0.925872 0.677874 0.641665 H 0.865438 0.709784 0.208706 H 0.865059 0.797079 0.799211 H 0.791388 0.692492 0.135662 H 0.791716 0.822125 0.873524 H 0.821772 0.902827 0.170568 H 0.819652 0.609231 0.840337 H 0.713452 0.620292 0.456720 H 0.711625 0.864841 0.549294 H 0.884712 0.340157 0.142871 H 0.882307 0.158460 0.871381 H 0.165761 0.629349 0.516128 H 0.168482 0.437298 0.670061 H 0.193173 -0.047154 0.456861 H 0.098643 0.983987 0.457691 H 0.152718 0.075464 0.371332 C 0.650292 0.951750 0.942205 C 0.849708 0.048248 0.442206 C 0.349705 0.951755 0.942204 C 0.664323 0.606617 0.102281 C 0.835678 0.393382 0.602283 C 0.335679 0.606624 0.102281 C 0.664056 0.511742 0.025978 C 0.835945 0.488261 0.525980 C 0.335943 0.511745 0.025978 C 0.657961 0.787234 -0.007149 C 0.842040 0.212765 0.492854 C 0.342037 0.787239 -0.007148 C 0.262105 0.248269 0.242027 C 0.237899 0.751723 0.742030 C 0.737893 0.248265 0.242025 C 0.263456 0.241082 0.767945 C 0.236545 0.758920 0.267947 C 0.736544 0.241083 0.767945 C 0.329991 0.793366 0.350648 C 0.170006 0.206626 0.850640 C 0.670011 0.793361 0.350649 C 0.332301 0.710672 0.661621 C 0.167701 0.289324 0.161620 C 0.667701 0.710678 0.661620 C 0.216017 0.190334 0.114913 C 0.283986 0.809660 0.614915 C 0.783980 0.190330 0.114912 C 0.217629 0.314828 0.893283 C 0.282362 0.685170 0.393288 C 0.782358 0.314832 0.893288 C 0.312101 0.254847 0.317545 C 0.187903 0.745140 0.817550 C 0.687899 0.254842 0.317547 C 0.313017 0.233439 0.691935 C 0.186985 0.766567 0.191934 C 0.686985 0.233435 0.691932 C 0.499998 0.557583 0.808946 C 0.500000 0.953614 0.186474 C 0.463202 0.215811 0.155367 C 0.036800 0.784188 0.655362 C 0.536800 0.215811 0.155366 C 0.463233 0.290997 0.827185 C 0.036767 0.708999 0.327183 C 0.536763 0.290996 0.827184 C 0.499999 0.751339 0.803134 C 0.500000 0.762533 0.203208 C 0.000001 0.237465 0.703207 C 0.000001 0.248657 0.303132 C 0.963237 0.709000 0.327182 C 0.963202 0.784189 0.655363 C 0.000002 0.046386 0.686472 C 0.000002 0.442415 0.308944 C 0.813016 0.766569 0.191934 C 0.812098 0.745138 0.817551 C 0.717642 0.685167 0.393289 C 0.716017 0.809667 0.614916 C 0.832296 0.289317 0.161619 C 0.829988 0.206635 0.850649 C 0.763457 0.758920 0.267947 C 0.762103 0.751722 0.742033 C 0.157963 0.212762 0.492849 C 0.164056 0.488261 0.525980 C 0.164322 0.393384 0.602283 C 0.150294 0.048250 0.442200 N 0.660679 0.780398 0.080579 N 0.839322 0.219602 0.580581 N 0.339323 0.780399 0.080578 N 0.660192 0.626645 0.957401 N 0.839809 0.373356 0.457405 N 0.339805 0.626650 0.957403 N 0.275672 0.165438 0.165934 N 0.224330 0.834557 0.665935 N 0.724326 0.165432 0.165932 N 0.276658 0.334841 0.840645 N 0.223337 0.665164 0.340646 N 0.723334 0.334839 0.840644 N 0.300880 0.838667 0.271530 N 0.199122 0.161327 0.771523 N 0.699121 0.838664 0.271530 N 0.302959 0.676095 0.742010 N 0.197043 0.323902 0.242010 N 0.697041 0.676095 0.742010 N 0.440482 0.050041 0.175516 N 0.059520 0.949962 0.675512 N 0.559518 0.050037 0.175516 N 0.440552 0.459581 0.815214 N 0.059447 0.540414 0.315212 N 0.559442 0.459582 0.815211 N 0.940555 0.540414 0.315210 N 0.940482 0.949961 0.675514 N 0.802955 0.323896 0.242010 N 0.800879 0.161335 0.771530 N 0.776667 0.665163 0.340647 N 0.775672 0.834561 0.665939 N 0.160194 0.373358 0.457405 N 0.160678 0.219597 0.580580 Zn 0.342661 0.536215 0.838113 Zn 0.157339 0.463784 0.338113 Zn 0.657332 0.536211 0.838111 Zn 0.342049 0.964665 0.169485 Zn 0.157954 0.035337 0.669481 Zn 0.657949 0.964659 0.169486 Zn 0.842050 0.035340 0.669488 Zn 0.842663 0.463779 0.338110 #End of data_n # Attachment 'dft_F.cif' data_8 _database_code_depnum_ccdc_archive 'CCDC 856324' _chemical_formula_sum dft_F _cell_length_a 19.123071 _cell_length_b 19.123071 _cell_length_c 15.718342 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.246145 0.865021 0.090458 H 0.754123 0.135028 0.090481 H 0.254246 0.364956 0.409447 H 0.745448 0.635565 0.409415 H 0.134914 0.754453 0.909631 H 0.865188 0.245448 0.909616 H 0.634644 0.746238 0.590370 H 0.364999 0.254107 0.590411 H 0.754408 0.134796 0.909596 H 0.245634 0.865089 0.909606 H 0.745689 0.635867 0.590680 H 0.254328 0.365102 0.590333 H 0.865045 0.245907 0.090490 H 0.135107 0.754143 0.090485 H 0.365146 0.254612 0.409600 H 0.435895 0.668936 0.261015 H 0.564349 0.331134 0.261336 H 0.064063 0.168912 0.238966 H 0.936228 0.830907 0.238214 H 0.331134 0.564049 0.738740 H 0.668818 0.435931 0.738729 H 0.831858 0.935701 0.762226 H 0.168917 0.064030 0.760773 H 0.564010 0.331286 0.738858 H 0.435936 0.668682 0.738707 H 0.936338 0.830772 0.761422 H 0.064247 0.168767 0.761182 H 0.669067 0.435822 0.261223 H 0.331069 0.564291 0.261206 H 0.168755 0.064140 0.238789 H 0.258197 0.849702 0.318897 H 0.741907 0.150484 0.318892 H 0.241808 0.349695 0.180631 H 0.758244 0.650306 0.180448 H 0.150316 0.741767 0.680375 H 0.849714 0.258234 0.680242 H 0.650290 0.757961 0.818611 H 0.349577 0.241646 0.819173 H 0.741838 0.150496 0.680626 H 0.258215 0.849638 0.680285 H 0.758298 0.650313 0.819156 H 0.241721 0.349673 0.819497 H 0.849624 0.258386 0.318959 H 0.150363 0.741730 0.319197 H 0.349726 0.241780 0.180370 H 0.515148 0.734551 0.115135 H 0.485089 0.265779 0.114807 H 0.984838 0.234481 0.385188 H 0.015094 0.765479 0.385195 H 0.265606 0.485039 0.885113 H 0.734386 0.514996 0.884851 H 0.766080 0.015089 0.615265 H 0.234292 0.984982 0.614694 H 0.484855 0.265499 0.885075 H 0.514929 0.734406 0.884455 H 0.015074 0.765373 0.614285 H 0.985098 0.234306 0.614798 H 0.734416 0.515025 0.114559 H 0.265580 0.484910 0.114570 H 0.234430 0.985044 0.384708 H 0.765924 0.015193 0.384798 H 0.650361 0.757987 0.181545 H 0.831601 0.935748 0.237771 H 0.634653 0.746478 0.409417 C 0.280513 0.719692 0.220029 C 0.719691 0.280443 0.220089 C 0.219623 0.219584 0.279133 C 0.780657 0.780429 0.278765 C 0.280496 0.719583 0.779067 C 0.719568 0.280418 0.779000 C 0.780687 0.780447 0.721250 C 0.379228 0.672287 0.249247 C 0.620997 0.327787 0.249470 C 0.120773 0.172244 0.250464 C 0.879507 0.827644 0.249746 C 0.327814 0.620746 0.750280 C 0.672168 0.379232 0.750252 C 0.828297 0.879053 0.750436 C 0.172304 0.120737 0.749308 C 0.620733 0.327873 0.750325 C 0.379250 0.672089 0.750280 C 0.879597 0.827566 0.750077 C 0.120928 0.172139 0.749493 C 0.672392 0.379169 0.249441 C 0.327784 0.620943 0.249341 C 0.172134 0.120821 0.250402 C 0.362621 0.969591 0.254783 C 0.637648 0.030407 0.254912 C 0.137575 0.469683 0.244862 C 0.862504 0.530337 0.244719 C 0.030409 0.637441 0.744645 C 0.969615 0.362504 0.744744 C 0.530553 0.862618 0.754627 C 0.469633 0.137467 0.754878 C 0.637658 0.030449 0.744897 C 0.362590 0.969514 0.744510 C 0.862568 0.530362 0.754883 C 0.137524 0.469624 0.754981 C 0.969749 0.362546 0.254911 C 0.030388 0.637418 0.255017 C 0.469647 0.137481 0.244673 C 0.285734 0.899316 0.307445 C 0.714459 0.100815 0.307470 C 0.214319 0.399338 0.192073 C 0.785758 0.600676 0.191907 C 0.100707 0.714219 0.691806 C 0.899332 0.285726 0.691835 C 0.600721 0.785573 0.807174 C 0.399234 0.214205 0.807643 C 0.714408 0.100829 0.692155 C 0.285764 0.899244 0.691723 C 0.785762 0.600676 0.807627 C 0.214279 0.399322 0.807885 C 0.899326 0.285789 0.307592 C 0.100723 0.714242 0.307696 C 0.399361 0.214290 0.191834 C 0.287202 0.852070 0.043976 C 0.713034 0.148021 0.044050 C 0.213138 0.351861 0.455809 C 0.786610 0.648427 0.455793 C 0.147997 0.713207 0.955793 C 0.852124 0.286737 0.955742 C 0.648312 0.787275 0.544130 C 0.352046 0.213053 0.543943 C 0.713177 0.147903 0.955794 C 0.286948 0.852094 0.955729 C 0.786766 0.648545 0.544081 C 0.213172 0.351939 0.544067 C 0.852045 0.286942 0.043998 C 0.148071 0.713055 0.044039 C 0.352108 0.213294 0.455698 C 0.389008 0.820767 -0.000563 C 0.611150 0.179231 -0.000371 C 0.111151 0.320805 0.500051 C 0.888730 0.679457 0.499630 C 0.179264 0.611163 -0.000381 C 0.820766 0.388776 -0.000506 C 0.681670 0.888632 0.500189 C 0.534138 0.773123 0.161668 C 0.466072 0.227013 0.161091 C 0.965956 0.273103 0.338634 C 0.034069 0.726878 0.338683 C 0.226986 0.466029 0.838664 C 0.773056 0.533992 0.838456 C 0.727320 0.034112 0.661542 C 0.273059 0.965960 0.660974 C 0.465893 0.226907 0.838557 C 0.534021 0.772984 0.838005 C 0.034045 0.726811 0.660833 C 0.966048 0.273017 0.661121 C 0.773093 0.534009 0.160976 C 0.226959 0.465992 0.161081 C 0.273072 0.966007 0.338298 C 0.727279 0.034160 0.338344 C 0.320701 0.111257 0.499447 C 0.648297 0.787375 0.455855 C 0.600779 0.785637 0.192782 C 0.530522 0.862611 0.245283 C 0.828158 0.879090 0.249543 C 0.219716 0.219580 0.720665 N 0.347857 0.736075 0.230553 N 0.652380 0.264013 0.230750 N 0.152286 0.236048 0.268774 N 0.847979 0.763905 0.268342 N 0.264021 0.652256 0.768622 N 0.735985 0.347760 0.768534 N 0.764365 0.847784 0.732067 N 0.236122 0.152217 0.730942 N 0.652198 0.264048 0.768642 N 0.347857 0.735944 0.768625 N 0.848007 0.763860 0.731485 N 0.152385 0.235980 0.731223 N 0.736160 0.347754 0.230720 N 0.264018 0.652390 0.230708 N 0.235998 0.152238 0.268679 N 0.343532 0.902187 0.253883 N 0.656613 0.097831 0.253986 N 0.156612 0.402275 0.245804 N 0.843476 0.597751 0.245619 N 0.097804 0.656524 0.745559 N 0.902197 0.343506 0.745456 N 0.597933 0.843438 0.753692 N 0.402212 0.156468 0.753958 N 0.656528 0.097892 0.745614 N 0.343570 0.902109 0.745293 N 0.843529 0.597769 0.754022 N 0.156540 0.402213 0.754216 N 0.902335 0.343512 0.253908 N 0.097794 0.656498 0.254042 N 0.402236 0.156494 0.245417 N 0.353409 0.831992 0.071357 N 0.646839 0.168100 0.071484 N 0.146944 0.331919 0.428261 N 0.852767 0.668233 0.428022 N 0.167996 0.647105 0.928006 N 0.832079 0.352814 0.927896 N 0.669667 0.852975 0.571875 N 0.331894 0.146861 0.571353 N 0.647061 0.167911 0.927998 N 0.353009 0.832035 0.927856 N 0.853033 0.668418 0.571501 N 0.147014 0.332030 0.571761 N 0.831942 0.353143 0.071398 N 0.168117 0.646851 0.071477 N 0.332015 0.147225 0.427865 N 0.489203 0.822875 0.196312 N 0.511019 0.177362 0.195935 N 0.010996 0.322720 0.303879 N 0.989073 0.677212 0.303941 N 0.177374 0.510999 0.803777 N 0.822711 0.489007 0.803679 N 0.677690 0.989104 0.696304 N 0.322722 0.010906 0.695775 N 0.510926 0.177314 0.803752 N 0.489124 0.822786 0.803365 N 0.989079 0.677171 0.695679 N 0.011005 0.322641 0.696000 N 0.822708 0.489030 0.195807 N 0.177351 0.510981 0.195883 N 0.322784 0.010964 0.303569 N 0.677615 0.989118 0.303680 N 0.669675 0.853152 0.428375 N 0.597906 0.843403 0.246406 N 0.764284 0.847768 0.268061 F 0.455377 0.798772 -0.001057 F 0.544785 0.201256 -0.000749 F 0.044797 0.298751 0.500176 F 0.955125 0.701356 0.499193 F 0.201226 0.544784 -0.000805 F 0.798757 0.455150 -0.000991 F 0.705064 0.954539 0.500322 F 0.416493 0.993135 0.209961 F 0.583828 0.006701 0.210116 F 0.083867 0.493403 0.289826 F 0.916236 0.506608 0.289655 F 0.006776 0.583703 0.789667 F 0.993230 0.416291 0.789690 F 0.507029 0.916555 0.709903 F 0.493350 0.083696 0.709988 F 0.583856 0.006751 0.789739 F 0.416367 0.993165 0.789445 F 0.916381 0.506728 0.710009 F 0.083742 0.493250 0.710035 F 0.993506 0.416317 0.210041 F 0.006742 0.583643 0.210093 F 0.493262 0.083683 0.289593 F 0.231627 0.768579 0.202837 F 0.768544 0.231548 0.202825 F 0.268533 0.268439 0.296405 F 0.731702 0.731654 0.296354 F 0.231627 0.768491 0.796342 F 0.768469 0.231537 0.796289 F 0.731716 0.731687 0.703733 F 0.268582 0.268506 0.703491 F 0.506922 0.916487 0.290022 F 0.298730 0.044884 0.498975 Zn 0.387217 0.825876 0.189544 Zn 0.613021 0.174207 0.189683 Zn 0.113049 0.325856 0.310128 Zn 0.886998 0.674134 0.309998 Zn 0.174197 0.613058 0.809961 Zn 0.825831 0.386963 0.809835 Zn 0.674719 0.887087 0.690131 Zn 0.325861 0.112930 0.689536 Zn 0.612966 0.174261 0.809915 Zn 0.387088 0.825817 0.809757 Zn 0.887045 0.674143 0.689644 Zn 0.113066 0.325766 0.689926 Zn 0.825942 0.387032 0.189504 Zn 0.174191 0.613013 0.189604 Zn 0.325887 0.113013 0.309852 Zn 0.674643 0.887106 0.310135 #End of data_n # Attachment 'dft_meth.cif' data_9 _database_code_depnum_ccdc_archive 'CCDC 856325' _chemical_formula_sum dft_meth _cell_length_a 19.111089 _cell_length_b 19.111089 _cell_length_c 17.398949 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.744325 0.189142 0.919838 H 0.255679 0.810850 0.919839 H 0.755666 0.689131 0.580174 H 0.244324 0.310863 0.580161 H 0.810852 0.255681 0.080150 H 0.189122 0.744334 0.080159 H 0.310853 0.244332 0.419849 H 0.689158 0.755678 0.419865 H 0.255675 0.810869 0.080143 H 0.744312 0.189130 0.080151 H 0.244311 0.310878 0.419837 H 0.755697 0.689131 0.419842 H 0.189132 0.744310 0.919831 H 0.810871 0.255682 0.919832 H 0.689123 0.755670 0.580165 H 0.189178 0.810842 0.153709 H 0.810824 0.189178 0.153701 H 0.310829 0.310828 0.346292 H 0.689174 0.689180 0.346309 H 0.189179 0.810823 0.846285 H 0.810823 0.189177 0.846279 H 0.689168 0.689174 0.653730 H 0.373824 0.053011 0.132127 H 0.626183 0.946983 0.132115 H 0.126175 0.553009 0.367854 H 0.873831 0.447007 0.367875 H 0.947006 0.626177 0.867867 H 0.053009 0.373829 0.867868 H 0.446985 0.873805 0.632124 H 0.552983 0.126178 0.632113 H 0.626193 0.947040 0.867911 H 0.373810 0.052967 0.867906 H 0.873782 0.447042 0.632069 H 0.126212 0.552951 0.632046 H 0.052950 0.373799 0.132077 H 0.947041 0.626222 0.132052 H 0.552985 0.126184 0.367902 H 0.442908 0.049153 0.201003 H 0.557098 0.950828 0.200995 H 0.057092 0.549165 0.298975 H 0.942911 0.450849 0.298992 H 0.950842 0.557093 0.798987 H 0.049151 0.442917 0.798998 H 0.450833 0.942890 0.701002 H 0.549150 0.057102 0.700994 H 0.557127 0.950818 0.799006 H 0.442876 0.049162 0.799009 H 0.942857 0.450810 0.700967 H 0.057143 0.549195 0.700949 H 0.049166 0.442867 0.200977 H 0.950805 0.557149 0.200954 H 0.549179 0.057109 0.299008 H 0.428707 0.976216 0.135779 H 0.571286 0.023770 0.135771 H 0.071279 0.476224 0.364200 H 0.928715 0.523794 0.364212 H 0.023788 0.571282 0.864201 H 0.976216 0.428712 0.864225 H 0.523768 0.928707 0.635774 H 0.476199 0.071289 0.635788 H 0.571260 0.023790 0.864194 H 0.428714 0.976198 0.864207 H 0.928724 0.523790 0.635787 H 0.071269 0.476205 0.635774 H 0.976194 0.428721 0.135786 H 0.023787 0.571277 0.135778 H 0.476219 0.071264 0.364217 H 0.480597 0.175054 0.052018 H 0.519398 0.824941 0.052017 H 1.019414 0.675057 0.447968 H -0.019424 0.324942 0.447968 H 0.824938 0.519407 0.947986 H 0.175052 0.480600 0.947956 H 0.324928 -0.019404 0.552048 H 0.675059 1.019405 0.552019 H 0.519406 0.824941 0.947968 H 0.480583 0.175063 0.947969 H -0.019403 0.324939 0.552016 H 1.019401 0.675066 0.552016 H 0.175068 0.480613 0.052008 H 0.824939 0.519412 0.052033 H 0.675066 1.019398 0.447971 H 0.482257 0.752360 -0.000014 H 0.517737 0.247637 -0.000005 H 0.017734 0.252360 0.499981 H 0.982257 0.747639 0.499978 H 0.247638 0.517755 -0.000039 H 0.752358 0.482261 0.000013 H 0.747642 0.982252 0.500003 H 0.292925 0.932199 0.081098 H 0.707069 0.067788 0.081076 H 0.207049 0.432203 0.418852 H 0.792934 0.567799 0.418868 H 0.067796 0.707076 0.918861 H 0.932199 0.292933 0.918902 H 0.567806 0.792922 0.581101 H 0.432191 0.207069 0.581126 H 0.707066 0.067809 0.918871 H 0.292917 0.932192 0.918898 H 0.792920 0.567798 0.581074 H 0.207085 0.432196 0.581045 H 0.932187 0.292918 0.081098 H 0.067793 0.707079 0.081071 H 0.432198 0.207069 0.418914 H 0.410545 0.694189 0.260824 H 0.589434 0.305799 0.260829 H 0.089449 0.194182 0.239160 H 0.910553 0.805815 0.239160 H 0.305808 0.589444 0.739145 H 0.694188 0.410570 0.739175 H 0.805811 0.910552 0.760836 H 0.194177 0.089451 0.760840 H 0.589446 0.305820 0.739161 H 0.410559 0.694188 0.739148 H 0.910561 0.805807 0.760828 H 0.089431 0.194188 0.760820 H 0.694182 0.410542 0.260841 H 0.305808 0.589440 0.260810 H 0.194190 0.089440 0.239178 H 0.264627 0.851739 0.293808 H 0.735375 0.148258 0.293791 H 0.235367 0.351735 0.206174 H 0.764617 0.648261 0.206192 H 0.148256 0.735379 0.706171 H 0.851732 0.264633 0.706200 H 0.648270 0.764641 0.793807 H 0.351731 0.235378 0.793819 H 0.735376 0.148261 0.706167 H 0.264611 0.851733 0.706186 H 0.764619 0.648260 0.793813 H 0.235369 0.351738 0.793805 H 0.851733 0.264616 0.293832 H 0.148269 0.735374 0.293791 H 0.351740 0.235375 0.206200 H 0.517092 0.732771 0.141564 H 0.482892 0.267225 0.141579 H 0.982898 0.232755 0.358412 H 0.017118 0.767245 0.358402 H 0.267225 0.482891 0.858412 H 0.732770 0.517108 0.858430 H 0.767242 0.017098 0.641577 H 0.232743 0.982891 0.641589 H 0.482890 0.267258 0.858406 H 0.517121 0.732759 0.858424 H 0.017100 0.767240 0.641557 H 0.982879 0.232773 0.641574 H 0.732741 0.517106 0.141595 H 0.267239 0.482885 0.141558 H 0.232765 0.982888 0.358429 H 0.767240 0.017109 0.358417 H 0.648250 0.764618 0.206180 H 0.805801 0.910559 0.239160 H 0.567812 0.792919 0.418898 H 0.252354 0.017746 0.500019 H 0.324934 -0.019409 0.448000 H 0.523776 0.928729 0.364208 H 0.450793 0.942852 0.299028 H 0.447033 0.873777 0.367931 H 0.310819 0.310831 0.653726 H 0.310872 0.244328 0.580171 C 0.223503 0.776503 0.117870 C 0.776485 0.223507 0.117867 C 0.276485 0.276500 0.382123 C 0.723521 0.723509 0.382133 C 0.223508 0.776482 0.882116 C 0.776494 0.223513 0.882115 C 0.723497 0.723503 0.617890 C 0.402559 1.016833 0.171463 C 0.597443 -0.016842 0.171454 C 0.097436 0.516833 0.328515 C 0.902566 0.483177 0.328531 C -0.016828 0.597437 0.828523 C 1.016832 0.402568 0.828537 C 0.483161 0.902548 0.671456 C 0.516819 0.097441 0.671458 C 0.597445 -0.016823 0.828545 C 0.402549 1.016817 0.828548 C 0.902538 0.483175 0.671436 C 0.097456 0.516824 0.671415 C 1.016811 0.402548 0.171438 C -0.016831 0.597465 0.171420 C 0.516831 0.097436 0.328551 C 0.488716 0.810451 -0.000009 C 0.511276 0.189547 -0.000009 C 0.011271 0.310450 0.499985 C 0.988721 0.689549 0.499988 C 0.189549 0.511289 -0.000024 C 0.810448 0.488725 0.000009 C 0.689552 0.988717 0.499999 C 0.269307 0.730690 0.166095 C 0.730677 0.269306 0.166102 C 0.230687 0.230690 0.333893 C 0.769317 0.769315 0.333895 C 0.269314 0.730683 0.833881 C 0.730687 0.269317 0.833888 C 0.769309 0.769309 0.666111 C 0.358467 0.692875 0.233785 C 0.641516 0.307117 0.233792 C 0.141528 0.192870 0.266200 C 0.858473 0.807133 0.266196 C 0.307131 0.641523 0.766183 C 0.692869 0.358486 0.766205 C 0.807130 0.858472 0.733800 C 0.192865 0.141528 0.733799 C 0.641526 0.307136 0.766198 C 0.358478 0.692870 0.766185 C 0.858478 0.807126 0.733795 C 0.141515 0.192872 0.733789 C 0.692866 0.358465 0.233799 C 0.307121 0.641525 0.233776 C 0.192875 0.141523 0.266209 C 0.353083 0.983141 0.227243 C 0.646918 0.016854 0.227233 C 0.146911 0.483138 0.272734 C 0.853085 0.516865 0.272752 C 0.016862 0.646913 0.772738 C 0.983134 0.353095 0.772756 C 0.516858 0.853078 0.727240 C 0.483130 0.146921 0.727240 C 0.646916 0.016870 0.772756 C 0.353071 0.983128 0.772767 C 0.853075 0.516868 0.727227 C 0.146918 0.483131 0.727212 C 0.983121 0.353076 0.227227 C 0.016866 0.646928 0.227213 C 0.483133 0.146909 0.272767 C 0.286520 0.903950 0.281928 C 0.713480 0.096046 0.281914 C 0.213472 0.403947 0.218053 C 0.786514 0.596053 0.218073 C 0.096047 0.713480 0.718052 C 0.903943 0.286532 0.718079 C 0.596056 0.786527 0.781928 C 0.403941 0.213484 0.781934 C 0.713483 0.096053 0.718058 C 0.286506 0.903940 0.718072 C 0.786515 0.596054 0.781924 C 0.213475 0.403946 0.781909 C 0.903940 0.286514 0.281933 C 0.096058 0.713481 0.281903 C 0.403949 0.213475 0.218084 C 0.328699 0.907036 0.039847 C 0.671294 0.092956 0.039831 C 0.171281 0.407039 0.460108 C 0.828706 0.592961 0.460127 C 0.092958 0.671303 0.960119 C 0.907034 0.328706 0.960153 C 0.592969 0.828698 0.539849 C 0.407032 0.171296 0.539867 C 0.671293 0.092965 0.960131 C 0.328697 0.907034 0.960146 C 0.828699 0.592959 0.539828 C 0.171298 0.407034 0.539808 C 0.907028 0.328701 0.039852 C 0.092956 0.671306 0.039818 C 0.407034 0.171298 0.460167 C 0.420071 0.848031 -0.000005 C 0.579919 0.151964 -0.000013 C 0.079913 0.348032 0.499980 C 0.920077 0.651964 0.499989 C 0.151961 0.579931 -0.000021 C 0.848030 0.420078 0.000005 C 0.651968 0.920075 0.499999 C 0.531500 0.772235 0.184877 C 0.468487 0.227757 0.184888 C 0.968487 0.272223 0.315107 C 0.031520 0.727773 0.315094 C 0.227762 0.468487 0.815097 C 0.772234 0.531515 0.815117 C 0.727773 0.031510 0.684880 C 0.272215 0.968484 0.684891 C 0.468485 0.227781 0.815109 C 0.531521 0.772234 0.815120 C 0.031506 0.727769 0.684864 C 0.968480 0.272245 0.684881 C 0.772220 0.531511 0.184891 C 0.227764 0.468485 0.184862 C 0.272235 0.968487 0.315123 C 0.727766 0.031509 0.315109 C 0.348030 0.079922 0.500013 C 0.592970 0.828696 0.460153 C 0.596040 0.786515 0.218069 C 0.516856 0.853074 0.272764 C 0.807122 0.858478 0.266196 C 0.230684 0.230687 0.666109 C 0.310444 0.011280 0.500021 C 0.483163 0.902535 0.328560 C 0.276494 0.276496 0.617886 N 0.334128 0.748863 0.191069 N 0.665853 0.251134 0.191068 N 0.165862 0.248862 0.308916 N 0.834142 0.751145 0.308920 N 0.251143 0.665859 0.808905 N 0.748857 0.334147 0.808926 N 0.751138 0.834134 0.691085 N 0.248857 0.165863 0.691087 N 0.665862 0.251146 0.808911 N 0.334141 0.748854 0.808908 N 0.834139 0.751139 0.691078 N 0.165852 0.248858 0.691069 N 0.748853 0.334133 0.191081 N 0.251135 0.665858 0.191059 N 0.248860 0.165860 0.308930 N 0.337482 0.913597 0.226644 N 0.662516 0.086398 0.226631 N 0.162507 0.413593 0.273332 N 0.837487 0.586411 0.273345 N 0.086405 0.662515 0.773331 N 0.913592 0.337494 0.773358 N 0.586406 0.837489 0.726642 N 0.413585 0.162515 0.726658 N 0.662516 0.086414 0.773338 N 0.337473 0.913583 0.773351 N 0.837473 0.586413 0.726634 N 0.162514 0.413587 0.726623 N 0.913576 0.337478 0.226652 N 0.086411 0.662521 0.226620 N 0.413589 0.162513 0.273367 N 0.386422 0.869222 0.064749 N 0.613568 0.130769 0.064740 N 0.113552 0.369225 0.435213 N 0.886432 0.630777 0.435224 N 0.130776 0.613578 0.935216 N 0.869220 0.386432 0.935245 N 0.630782 0.886423 0.564756 N 0.369215 0.113573 0.564774 N 0.613572 0.130782 0.935225 N 0.386418 0.869216 0.935235 N 0.886420 0.630776 0.564738 N 0.113577 0.369218 0.564721 N 0.869212 0.386421 0.064764 N 0.130770 0.613583 0.064727 N 0.369220 0.113573 0.435262 N 0.481828 0.815185 0.218860 N 0.518158 0.184802 0.218865 N 0.018151 0.315172 0.281114 N 0.981843 0.684826 0.281112 N 0.184813 0.518158 0.781111 N 0.815183 0.481847 0.781128 N 0.684819 0.981841 0.718864 N 0.315167 0.018153 0.718876 N 0.518158 0.184831 0.781126 N 0.481840 0.815179 0.781140 N 0.981834 0.684815 0.718841 N 0.018158 0.315195 0.718854 N 0.815177 0.481836 0.218865 N 0.184813 0.518161 0.218837 N 0.315186 0.018163 0.281147 N 0.684816 0.981831 0.281136 N 0.630780 0.886420 0.435241 N 0.586401 0.837474 0.273357 N 0.751139 0.834140 0.308921 Zn 0.387979 0.835726 0.174120 Zn 0.612003 0.164262 0.174116 Zn 0.112005 0.335727 0.325854 Zn 0.887995 0.664281 0.325861 Zn 0.164275 0.612011 0.825856 Zn 0.835725 0.387996 0.825882 Zn 0.664274 0.887990 0.674126 Zn 0.335714 0.112016 0.674137 Zn 0.612020 0.164283 0.825867 Zn 0.387985 0.835717 0.825873 Zn 0.887981 0.664281 0.674109 Zn 0.112004 0.335721 0.674100 Zn 0.835711 0.387975 0.174128 Zn 0.164279 0.612010 0.174097 Zn 0.335721 0.112010 0.325890 Zn 0.664273 0.887980 0.325875 #End of data_n # Attachment 'dia_F.cif' data_10 _database_code_depnum_ccdc_archive 'CCDC 856326' _chemical_formula_sum dia_F _cell_length_a 9.781569 _cell_length_b 9.256333 _cell_length_c 9.671306 _cell_angle_alpha 57.595246 _cell_angle_beta 62.745592 _cell_angle_gamma 60.774046 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.114135 0.646183 0.569170 H 0.259954 0.714529 0.712229 H 0.772337 0.833021 0.239186 H 0.110513 0.731853 0.087825 H 0.884386 0.305613 0.890576 H 0.730802 0.233748 0.240458 H 0.437558 0.804815 0.900535 H 0.269602 0.178874 0.767396 C 0.242823 0.608235 0.559399 C 0.314234 0.642933 0.628750 C 0.503220 0.490407 0.480945 C 0.873079 0.719383 0.292153 C 0.039410 0.671475 0.218753 C 0.992276 0.486875 0.481797 C 0.755176 0.341185 0.959993 C 0.679994 0.304164 0.131359 C 0.496189 0.459060 -0.004095 C 0.426897 0.899163 0.770312 C 0.344618 0.083397 0.705268 C 0.471461 0.994131 0.501053 N 0.365734 0.510287 0.463994 N 0.482113 0.566727 0.577142 N 0.843788 0.598669 0.462253 N 0.115202 0.521065 0.342377 N 0.635419 0.441911 0.873303 N 0.512637 0.381949 0.152503 N 0.508272 0.842701 0.637120 N 0.374398 0.143027 0.531312 F 0.530881 0.997349 0.344938 F 0.350271 0.549817 -0.036186 F 1.018690 0.351388 0.630000 F 0.648929 0.400865 0.407720 Zn 0.340743 0.394035 0.359324 Zn 0.633700 0.598049 0.633026 #End of data_n # Attachment 'dia_meth.cif' data_11 _database_code_depnum_ccdc_archive 'CCDC 856327' _chemical_formula_sum dia_meth _cell_length_a 7.312098 _cell_length_b 7.312098 _cell_length_c 18.178704 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.745821 0.089401 0.127578 H 0.723755 0.321449 0.093451 H 0.751799 0.279306 0.190515 H 0.691208 0.112638 0.456049 H 0.637982 0.404630 0.817472 H 0.362799 0.596049 0.817012 H 0.404148 0.361843 0.182724 H 0.595564 0.636654 0.181964 H 0.307270 0.887397 0.456071 H 0.112634 0.307987 0.543897 H 0.887295 0.692553 0.543448 H 0.248059 0.720342 0.190481 H 0.279829 0.248802 0.809433 H 0.720576 0.752028 0.809435 H 0.276288 0.675307 0.093694 H 0.323918 0.276129 0.906338 H 0.676055 0.724294 0.906304 H 0.254512 0.908427 0.126669 H 0.091165 0.254440 0.872909 H 0.909012 0.745782 0.873049 H 0.408515 0.245517 0.373118 H 0.589877 0.754259 0.372428 H 0.754433 0.409913 0.627226 H 0.175591 0.223950 0.406393 H 0.821979 0.776185 0.406438 H 0.776185 0.177306 0.593625 H 0.220010 0.251542 0.309506 H 0.779499 0.748249 0.309404 H 0.748292 0.220792 0.690559 H 0.387448 0.191773 0.043898 H 0.613125 0.807325 0.043284 H 0.808289 0.387411 0.956219 H 0.096000 0.137543 0.682634 H 0.904650 0.863289 0.682111 H 0.861884 0.095629 0.317353 H 0.136951 0.904071 0.317265 H 0.192028 0.612603 0.955745 H 0.252198 0.779733 0.690542 H 0.224088 0.823609 0.593633 H 0.246182 0.590940 0.627076 C 0.794571 0.233038 0.134694 C 0.727669 0.222979 0.417244 C 0.687146 0.285512 0.848918 C 0.998675 0.246635 0.127254 C 0.001412 0.751684 0.126905 C 0.247918 0.001466 0.872611 C 0.752551 0.998905 0.872794 C 0.313556 0.714973 0.848566 C 0.285175 0.312625 0.151193 C 0.714739 0.685996 0.150612 C 0.270894 0.776963 0.417271 C 0.223080 0.271752 0.582678 C 0.777040 0.729008 0.582288 C 0.205496 0.765102 0.134441 C 0.234570 0.205637 0.865319 C 0.765691 0.794789 0.865396 C 0.265129 0.294462 0.365463 C 0.733413 0.705397 0.365230 C 0.705527 0.266458 0.634665 C 0.277023 0.227940 0.082707 C 0.723290 0.770807 0.082163 C 0.771835 0.277105 0.917392 C 0.214931 0.186991 0.651146 C 0.785538 0.813927 0.650719 C 0.812563 0.214681 0.348804 C 0.251805 0.498585 0.372799 C 0.746858 0.501258 0.372670 C 0.501399 0.253039 0.627233 C 0.498949 0.747967 0.627048 C 0.186160 0.785087 0.348795 C 0.228633 0.723027 0.917005 C 0.294889 0.734400 0.634608 N 0.686793 0.404735 0.431666 N 0.675446 0.109286 0.821291 N 0.325296 0.891330 0.821081 N 0.108879 0.324029 0.178773 N 0.890897 0.674367 0.178341 N 0.311716 0.595249 0.431791 N 0.404740 0.312822 0.568211 N 0.595284 0.687979 0.567979 N 0.095347 0.186904 0.068229 N 0.905076 0.811646 0.067830 N 0.812579 0.095338 0.931820 N 0.391204 0.175589 0.678722 N 0.609404 0.825389 0.678460 N 0.824216 0.390940 0.321187 N 0.174549 0.608766 0.321247 N 0.187754 0.904724 0.931536 Zn 0.000300 -0.000322 -0.000181 Zn -0.000451 0.499602 0.249877 Zn 0.499483 0.500384 0.499933 Zn 0.500558 0.000345 0.749897 #End of data_n # Attachment 'gis_F.cif' data_12 _database_code_depnum_ccdc_archive 'CCDC 856328' _chemical_formula_sum gis_F _cell_length_a 16.740824 _cell_length_b 16.738846 _cell_length_c 16.708897 _cell_angle_alpha 109.305500 _cell_angle_beta 109.312329 _cell_angle_gamma 111.230022 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.713803 0.604156 0.968345 H 0.528466 0.867508 0.266013 H 0.093174 0.251482 0.235342 H 0.488686 0.746760 0.348858 H 0.885397 0.135254 0.150855 H 0.132524 0.471647 0.233993 H 0.748519 0.906726 0.264540 H 0.253293 0.511310 0.151168 H 0.864736 0.114548 0.349034 H 0.471528 0.132484 0.733997 H 0.906824 0.748549 0.764662 H 0.511310 0.253228 0.651157 H 0.114596 0.864758 0.849158 H 0.867471 0.528342 0.766026 H 0.251486 0.093266 0.735455 H 0.746700 0.488680 0.848848 H 0.135266 0.885446 0.650970 H 0.144354 0.744835 0.536870 H 0.287022 0.253589 0.885254 H 0.848632 0.393992 0.606625 H 0.395955 0.286294 0.531534 H 0.255222 0.855518 0.963169 H 0.746482 0.712979 0.614826 H 0.605992 0.151526 0.893394 H 0.286206 0.395850 0.031671 H 0.855623 0.255177 0.463126 H 0.712977 0.746415 0.114748 H 0.151336 0.606045 0.393363 H 0.604043 0.713706 0.468458 H 0.744781 0.144479 0.036846 H 0.253512 0.287032 0.385175 H 0.394003 0.848458 0.106620 C 0.657003 0.623689 0.963511 C 0.514352 0.791632 0.241800 C 0.379163 0.479471 0.602459 C 0.499583 0.346158 0.845121 C 0.000023 0.652400 0.652651 C 0.653871 0.500407 0.654851 C 0.347601 0.000007 0.847445 C 0.500406 0.653831 0.154887 C -0.000034 0.347611 0.347367 C 0.346123 0.499585 0.345172 C 0.652395 -0.000016 0.152559 C 0.380342 0.770623 0.896758 C 0.619647 0.229365 0.103255 C 0.620818 0.520529 0.397549 C 0.043791 0.266398 0.259492 C 0.497554 0.733258 0.284130 C 0.941049 0.210323 0.216208 C 0.208384 0.485696 0.258230 C 0.733616 0.956110 0.240383 C 0.266745 0.502437 0.215902 C 0.789684 0.058868 0.283673 C 0.485634 0.208359 0.758211 C 0.956201 0.733622 0.740523 C 0.502434 0.266733 0.715879 C 0.058943 0.789686 0.783809 C 0.791611 0.514296 0.741793 C 0.266393 0.043878 0.759618 C 0.733255 0.497553 0.784107 C 0.210312 0.941130 0.716328 C 0.168794 0.692711 0.540481 C 0.343331 0.306034 0.964144 C 0.827807 0.375795 0.530388 C 0.376340 0.343055 0.536410 C 0.307344 0.831073 0.959546 C 0.694021 0.656671 0.535909 C 0.624137 0.172297 0.969595 C 0.343004 0.376316 0.036500 C 0.831186 0.307303 0.459501 C 0.656668 0.693963 0.035863 C 0.172173 0.624228 0.469593 C 0.623661 0.656956 0.463591 C 0.692650 0.168924 0.040466 C 0.305971 0.343336 0.464090 C 0.375850 0.827697 0.030422 C 0.520531 0.620785 0.897519 C 0.229338 0.619722 0.603245 C 0.770645 0.380299 0.396733 C 0.479466 0.379206 0.102490 N 0.422812 0.430763 0.625417 N 0.510565 0.355023 0.772007 N 0.086421 0.736247 0.727079 N 0.484672 0.260623 0.841846 N 0.918835 0.645661 0.655651 N 0.644983 0.489454 0.727981 N 0.263723 0.913603 0.773012 N 0.739385 0.515274 0.658127 N 0.354343 0.081227 0.844454 N 0.489421 0.644966 0.228000 N 0.913570 0.263751 0.272939 N 0.515315 0.739365 0.158169 N 0.081152 0.354360 0.344370 N 0.355016 0.510533 0.272032 N 0.736269 0.086382 0.226995 N 0.260611 0.484722 0.341899 N 0.645655 0.918775 0.155544 N 0.310336 0.793690 0.873505 N 0.577810 0.211659 0.010823 N 0.692017 0.568707 0.492549 N 0.569287 0.577213 0.874523 N 0.206233 0.689729 0.626492 N 0.788374 0.422113 0.489174 N 0.431294 0.308065 0.007471 N 0.577181 0.569236 0.374588 N 0.689651 0.206304 0.126513 N 0.422194 0.788325 0.989179 N 0.307965 0.431291 0.507458 N 0.430713 0.422781 0.125488 N 0.793748 0.310288 0.373492 N 0.211613 0.577905 0.510793 N 0.568703 0.691924 0.992532 F 0.503385 0.416708 0.915696 F 0.405447 0.568891 0.667939 F 0.406838 0.734216 0.833802 F 0.593142 0.265769 0.166201 F 0.594522 0.431101 0.332070 F -0.004468 0.581680 0.581562 F 0.583371 0.496622 0.584229 F 0.418315 0.004415 0.918469 F 0.496608 0.583281 0.084309 F 0.004446 0.418326 0.418456 F 0.416637 0.503376 0.415787 F 0.581680 -0.004418 0.081538 F 0.431128 0.594514 0.832067 F 0.265842 0.593238 0.666154 F 0.734159 0.406778 0.333819 F 0.568880 0.405482 0.167934 Zn 0.222467 0.777532 0.750038 Zn 0.778972 0.533017 0.563257 Zn 0.468288 0.531676 0.250021 Zn 0.533054 0.778884 0.063259 Zn 0.221016 0.466998 0.436755 Zn 0.777522 0.222463 0.249971 Zn 0.466944 0.221100 0.936754 Zn 0.531700 0.468309 0.749986 #End of data_n # Attachment 'gis_meth.cif' data_13 _database_code_depnum_ccdc_archive 'CCDC 856329' _chemical_formula_sum gis_meth _cell_length_a 16.844565 _cell_length_b 16.900994 _cell_length_c 16.703012 _cell_angle_alpha 108.435296 _cell_angle_beta 108.006905 _cell_angle_gamma 112.098756 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.849373 0.350732 0.317766 H -0.038019 0.452323 0.423797 H 0.893862 0.340034 0.424213 H 0.918815 0.622670 0.120888 H 1.024280 0.609324 0.159254 H 0.973045 0.630220 0.237007 H 0.776203 0.164941 0.461775 H 0.912598 0.684496 0.777858 H -0.049515 0.817439 0.706807 H 0.223217 0.681714 0.405984 H 0.767548 0.806588 0.086945 H 0.176388 0.271715 0.454357 H 0.314691 0.727862 0.041150 H 0.777106 0.318966 0.593538 H 0.232568 0.194469 0.912490 H 0.823759 0.729082 0.545125 H 0.685670 0.272705 0.958209 H 0.607371 0.237039 0.796917 H 0.312155 0.117017 0.871647 H 0.741865 0.441357 0.629417 H 1.049231 0.183136 0.292495 H 0.392635 0.763487 0.202524 H 0.687581 0.883607 0.127729 H 0.257942 0.559201 0.369879 H 0.402343 0.131094 0.719337 H 0.185866 0.912150 0.775877 H 0.633871 0.403153 0.726002 H 0.087751 0.316081 0.221745 H 0.597686 0.869416 0.280265 H 0.813757 0.088489 0.223545 H 0.366308 0.596845 0.273323 H 0.212152 0.328008 0.044361 H 0.669569 0.707231 0.392229 H 0.820878 0.275432 0.110979 H 0.224146 0.835695 0.537910 H 0.787901 0.673261 0.954977 H 0.330453 0.293712 0.607243 H 0.179796 0.725340 0.888206 H 0.896648 0.739424 0.261544 H 0.131153 0.396093 0.651499 H 0.246947 0.485630 0.846573 H 0.027311 0.370523 0.762617 H 0.103505 0.260752 0.737804 H 0.869087 0.604680 0.347770 H 0.752967 0.515172 0.152618 H 0.951554 0.867278 0.339082 H 0.106685 0.450309 0.578351 H 0.374172 0.529639 0.913380 H -0.024516 0.391568 0.839698 H 0.048812 0.133057 0.660416 H 0.893033 0.548984 0.419557 H 0.625788 0.471309 0.085729 H 1.006279 0.802098 0.376885 H 0.125640 0.504846 0.700483 H 0.300164 0.425445 0.791895 H 0.080868 0.378165 0.878713 H -0.006346 0.197859 0.622586 H 0.874852 0.496333 0.297596 H 0.699819 0.575496 0.207176 H 0.417823 0.474962 0.077176 H 0.844995 0.915358 0.444181 H -0.028352 0.395001 0.052753 H 0.106123 0.661126 0.574972 H 0.582320 0.525551 0.921439 H 0.154540 0.084784 0.554639 H 1.028589 0.606281 0.946238 H 0.528791 0.543414 0.074458 H 0.954939 1.031117 0.489584 H 0.039393 0.465479 0.009089 H 1.037976 0.548703 0.575045 H 0.471490 0.457445 0.924702 H 0.044947 -0.031153 0.509573 H 0.961352 0.536147 0.990431 H 0.536303 0.537639 0.181989 H 0.851137 0.029120 0.500139 H 0.034643 0.353994 -0.003296 H 0.150755 0.650098 0.681255 H 0.463633 0.462780 0.816886 H 0.148923 0.971153 0.499245 H 0.965628 0.647295 1.002361 C -0.083058 0.370741 0.379972 C 0.953579 0.592022 0.159700 C 0.835992 0.241136 0.515575 C 0.949394 0.694704 0.734563 C -0.026929 0.332273 0.344211 C 0.885027 0.483838 0.115059 C -0.033938 0.758395 0.697343 C 0.163942 0.683023 0.420166 C 0.755960 0.734311 0.074999 C 0.178342 0.260084 0.516029 C 0.241803 0.667394 -0.019661 C 0.836358 0.317759 0.579306 C 0.244184 0.266717 0.924396 C 0.821610 0.740598 0.483336 C 0.758478 0.333372 1.019025 C 0.557614 0.262939 0.803935 C 0.254621 0.065595 0.795700 C 0.767114 0.458631 0.705301 C 1.033908 0.242357 0.302134 C 0.442407 0.737583 0.195557 C 0.745178 0.935015 0.203641 C 0.232943 0.541946 0.294018 C 0.873424 0.771686 0.385052 C 0.985061 0.371070 0.598347 C 0.274604 0.392455 0.899595 C 0.115011 0.517011 0.884352 C 0.126447 0.228641 0.614118 C 0.015159 0.629636 0.400821 C 0.725463 0.608473 0.099608 C 0.489471 0.633526 0.156303 C 0.833712 -0.013915 0.356872 C 0.130245 0.477194 0.140986 C 0.027142 0.668720 0.655184 C 0.510494 0.366996 0.842779 C 0.166219 0.014517 0.642462 C 0.870017 0.523664 0.858342 C 0.456240 0.210535 0.763431 C 0.194291 0.964322 0.748292 C 0.713622 0.441923 0.753097 C 0.050860 0.306092 0.264994 C 0.543752 0.789997 0.235994 C 0.805424 0.036306 0.251102 C 0.286584 0.558471 0.246305 C 0.232007 0.331197 -0.012005 C 0.745057 0.727894 0.407314 C 0.823970 0.334780 0.095179 C 0.164254 0.759551 0.483951 C 0.768017 0.669834 1.011273 C 0.254931 0.272853 0.592104 C 0.176434 0.665991 0.904089 C 0.935793 0.796780 0.338898 C 0.092593 0.434446 0.634293 C 0.300573 0.461542 0.860598 C 0.046421 0.408884 0.839737 C 0.064304 0.203456 0.660444 C 0.907547 0.566085 0.364362 C 0.699424 0.539341 0.138518 C 0.492331 0.542085 0.119937 C 0.873223 -0.009986 0.452428 C 0.038831 0.420185 0.045306 C 0.083183 0.630252 0.619166 C 0.507742 0.458503 0.879010 C 0.126693 0.010286 0.546755 C 0.961573 0.581176 0.953945 N 0.097348 0.231621 0.529912 N 0.985419 0.259878 0.352982 N 0.012225 0.362465 0.291871 N 0.903429 0.429918 0.155391 N 0.778290 0.747536 0.345701 N 0.929942 0.275288 0.528072 N 0.251148 0.410086 0.971721 N 0.096838 0.570915 0.843876 N 0.221645 0.252979 0.653603 N 0.070234 0.725390 0.471259 N 0.748860 0.590868 0.027406 N 0.572674 0.723682 0.210896 N 0.860951 0.067883 0.347725 N 0.221258 0.517319 0.149841 N 0.988151 0.638506 0.707615 N 0.427256 0.276821 0.788299 N 0.138852 0.932749 0.651665 N 0.779049 0.483255 0.849563 N 0.408342 0.638558 0.144576 N 0.764053 0.903647 0.270882 N 0.134049 0.491142 0.227154 N 0.014538 0.740988 0.646460 N 0.591675 0.361976 0.854795 N 0.235906 0.097001 0.728479 N 0.866104 0.509736 0.772131 N 0.202437 0.573445 0.967889 N 0.728594 0.695085 0.130135 N 0.069924 0.601052 0.368409 N 0.902509 0.768829 0.469316 N 0.797561 0.427346 0.031522 N 0.271563 0.305884 0.869231 N 0.930367 0.399742 0.630893 Zn 0.708600 0.763189 0.237127 Zn 0.028888 0.471850 0.264204 Zn 0.266651 0.534165 0.056673 Zn 0.968296 0.206023 0.441451 Zn 0.291341 0.237452 0.762215 Zn 0.971382 0.529035 0.735085 Zn 0.733378 0.466571 0.942697 Zn 0.031654 0.794471 0.557905 #End of data_n # Attachment 'gsi_F.cif' data_14 _database_code_depnum_ccdc_archive 'CCDC 856330' _chemical_formula_sum gsi_F _cell_length_a 12.436958 _cell_length_b 14.428657 _cell_length_c 15.115435 _cell_angle_alpha 117.797234 _cell_angle_beta 111.488148 _cell_angle_gamma 106.226871 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.402497 0.722891 0.032771 H 0.616015 0.735662 0.004071 H 0.870519 0.245420 0.247274 H 0.921518 0.424247 0.209875 H 0.267228 0.900625 0.329399 H 0.285619 0.959741 0.541593 H 1.136705 0.026116 0.237870 H 0.961922 0.778559 1.016443 H 0.238354 0.855360 1.048393 H 0.055216 0.593450 0.892917 H 0.957273 0.037173 0.344253 H 0.704873 0.866289 0.274151 H 0.882024 0.337393 0.793659 H 0.818706 0.334777 0.594316 H 0.651278 0.200303 0.038793 H 0.639384 0.412020 0.103800 H 0.112827 0.986726 0.675538 H 0.401088 0.148567 0.850296 H 0.011491 0.616725 0.085236 H 0.141033 0.679605 0.318845 H 0.506669 0.589967 0.659490 H 0.426704 0.462831 0.740938 H 0.590799 0.662602 0.500007 H 0.484128 0.810552 0.506280 H 0.705666 0.457260 0.518611 H 0.737442 0.444339 0.339620 H 0.520949 0.467023 0.324714 H 0.494201 0.584062 0.218847 H 0.475244 0.377157 0.525183 H 0.576394 0.238653 0.560903 H 0.310642 0.532203 0.417136 H 0.276343 0.596053 0.604106 C 0.467264 0.514270 1.002924 C 0.445545 0.664350 0.022706 C 0.549671 0.669931 0.007030 C 0.017492 0.528688 0.482018 C 0.915855 0.347022 0.310037 C 0.944084 0.435367 0.293029 C 0.570853 0.041161 0.567832 C 0.357490 0.946112 0.421257 C 0.366594 0.975028 0.525981 C 0.028388 -0.006384 -0.008651 C 1.086248 -0.011051 0.141577 C 0.999552 0.866979 0.031714 C 0.305557 0.725430 0.166001 C 0.238352 0.788512 0.064751 C 0.148075 0.659892 0.989007 C 0.761412 0.136398 0.366074 C 0.872960 0.047734 0.344297 C 0.747779 0.963930 0.310112 C 0.115916 0.382335 0.745358 C 0.944238 0.350109 0.758845 C 0.912039 0.348541 0.659868 C 0.688689 0.298001 0.893724 C 0.663069 0.252273 1.004389 C 0.657905 0.357383 0.037358 C 0.285209 0.860216 0.647218 C 0.194734 0.968269 0.685266 C 0.336503 0.047142 0.772265 C 0.872746 0.692649 0.226714 C -0.014992 0.646425 0.151594 C 0.048058 0.675365 0.265875 C 0.731010 0.554174 0.804543 C 0.563214 0.565101 0.710293 C 0.524404 0.502555 0.751089 C 0.692493 0.888820 0.768337 C 0.607978 0.743577 0.579323 C 0.554738 0.816760 0.582325 C 0.879246 0.720352 0.586130 C 0.760094 0.532983 0.519427 C 0.772027 0.526705 0.429257 C 0.213524 0.343665 0.101308 C 0.428341 0.446517 0.250901 C 0.415683 0.502029 0.196852 C 0.419644 0.146710 0.285970 C 0.472424 0.296783 0.459165 C 0.523832 0.228533 0.477110 C 0.192802 0.312748 0.428061 C 0.271506 0.473985 0.439545 C 0.256082 0.505768 0.533937 N 0.393835 0.563981 0.020925 N 0.561989 0.572137 -0.006049 N 0.962605 0.408711 0.432679 N 0.009251 0.552548 0.404783 N 0.489816 0.988100 0.448938 N 0.504444 0.035900 0.619762 N 0.104352 0.069890 0.114618 N 0.963049 0.870715 0.934942 N 0.340429 0.829433 0.178138 N 0.191545 0.619746 0.055652 N 0.881335 0.159235 0.380952 N 0.676325 0.022924 0.325609 N 0.076374 0.372131 0.813978 N 0.023543 0.369328 0.652036 N 0.683273 0.214243 0.911624 N 0.673558 0.384984 0.964389 N 0.162499 0.847949 0.604768 N 0.394354 0.976419 0.747316 N 0.872283 0.658573 0.126914 N 0.974176 0.704514 0.313280 N 0.696684 0.597755 0.745059 N 0.634407 0.496362 0.812676 N 0.695938 0.790368 0.699627 N 0.610820 0.910531 0.705240 N 0.829886 0.658784 0.620377 N 0.849500 0.648620 0.473050 N 0.297430 0.345050 0.188882 N 0.276741 0.434754 0.100316 N 0.405622 0.243567 0.335472 N 0.489113 0.131964 0.364295 N 0.231099 0.349159 0.372143 N 0.204413 0.400427 0.526316 F 0.144938 0.195704 0.387551 F 0.363466 0.067825 0.165751 F 0.078914 0.259456 0.022638 F 0.951329 0.844599 0.660087 F 0.764226 0.959816 0.890158 F 0.855899 0.572304 0.859037 F 0.777599 0.710962 0.238458 F 0.298589 0.764804 0.590164 F 0.708527 0.296107 0.811945 F 0.237193 0.402805 0.766673 F 0.731914 0.224346 0.392991 F 0.381630 0.725325 0.255318 F 0.016221 0.035021 0.928365 F 0.706986 0.095519 0.630618 F 0.077823 0.620570 0.600984 F 0.448470 0.414452 0.995671 Zn 0.569224 0.038061 0.762273 Zn 0.814045 0.735126 0.758212 Zn 0.990622 0.697156 0.443503 Zn 0.685743 0.524311 0.965978 Zn 0.513105 0.991524 0.327790 Zn 0.214192 0.475204 -0.007295 Zn 0.029971 0.343404 0.515111 Zn 0.250425 0.249327 0.241432 #End of data_n # Attachment 'gsi_meth.cif' data_15 _database_code_depnum_ccdc_archive 'CCDC 856331' _chemical_formula_sum gsi_meth _cell_length_a 13.874079 _cell_length_b 15.060756 _cell_length_c 15.067351 _cell_angle_alpha 113.175053 _cell_angle_beta 109.392728 _cell_angle_gamma 111.977498 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.486152 0.718345 0.069806 H 0.672944 0.720661 0.033044 H 0.974258 0.306769 0.299196 H 0.960160 0.476095 0.271251 H 0.270102 0.923223 0.321039 H 0.284750 0.945898 0.520308 H 0.984510 0.055675 0.193018 H 0.803946 0.833123 0.976457 H 0.264215 0.818110 1.008072 H 0.147153 0.573267 0.882002 H 0.911876 0.046177 0.434060 H 0.653477 0.884528 0.316986 H 0.975682 0.348770 0.853760 H 0.870048 0.305451 0.634476 H 0.679307 0.181099 0.007527 H 0.743219 0.411764 0.119913 H 0.133532 0.977103 0.631079 H 0.395665 0.129630 0.780139 H 0.011241 0.632551 0.114990 H 0.140997 0.708010 0.345243 H 0.517949 0.565132 0.661753 H 0.489682 0.446910 0.765559 H 0.574918 0.678857 0.523470 H 0.441620 0.780599 0.508117 H 0.693378 0.513160 0.567694 H 0.761387 0.474855 0.406753 H 0.500169 0.439375 0.320953 H 0.509634 0.562894 0.220721 H 0.450671 0.329021 0.490160 H 0.567855 0.214619 0.509653 H 0.329799 0.490341 0.424009 H 0.251748 0.533576 0.575795 H 0.443308 0.362717 0.047841 H 0.334140 0.297217 0.898330 H 0.490017 0.331998 0.946930 H 0.064227 0.672613 0.668364 H 0.938068 0.537663 0.627350 H 1.094133 0.573494 0.691818 H 0.733893 0.118687 0.667371 H 0.671400 0.966107 0.569704 H 0.706691 0.062209 0.524842 H 0.049010 0.066923 0.878368 H 0.197021 0.145314 0.011156 H 0.122150 0.992587 0.893150 H 0.344275 0.758166 0.320161 H 0.359850 0.641335 0.247577 H 0.489569 0.795735 0.332819 H 0.764626 0.253158 0.303535 H 0.618280 0.179247 0.291183 H 0.760080 0.304014 0.431071 H 0.352430 0.502054 0.831509 H 0.301065 0.351579 0.778250 H 0.254873 0.386466 0.676565 H 0.522968 0.205808 0.668472 H 0.653734 0.360953 0.761315 H 0.678220 0.246286 0.708549 H 0.788261 0.683514 0.345080 H 0.746226 0.720208 0.242975 H 0.673171 0.568127 0.191807 H 0.383475 0.778476 0.660406 H 0.253242 0.709818 0.669480 H 0.224692 0.673861 0.530382 H 0.955647 0.742234 0.021352 H 0.938674 0.620962 0.907900 H 0.963695 0.746388 0.906028 H 0.872035 0.046438 0.920676 H 0.772254 0.097071 0.906277 H 0.756769 1.001026 0.952477 H 0.911915 0.883029 0.560958 H 0.874798 0.905693 0.668122 H 0.025949 0.932526 0.703091 H 0.046822 0.225179 0.070898 H 0.065831 0.361367 0.102532 H 0.049710 0.264687 0.971998 H 0.213500 0.979078 0.070826 H 0.329645 0.101987 0.085600 H 0.358393 -0.002298 0.093366 H 0.184184 0.159944 0.484395 H 0.031855 0.088713 0.359492 H 0.160092 0.102629 0.343688 C 0.485297 0.484604 1.000188 C 0.507411 0.652038 0.047356 C 0.599070 0.652713 0.028356 C 0.004374 0.514360 0.512842 C 0.978936 0.383781 0.356734 C 0.972353 0.467693 0.343061 C 0.537012 0.007651 0.522701 C 0.348833 0.950557 0.401160 C 0.355001 0.959069 0.498358 C 0.038515 0.015698 -0.007920 C 0.982069 0.019655 0.112573 C 0.892130 0.909803 0.005247 C 0.332767 0.723728 0.162817 C 0.272200 0.765383 0.040123 C 0.213721 0.643655 0.976780 C 0.743964 0.138091 0.358829 C 0.835579 0.055175 0.398463 C 0.707301 0.975762 0.342804 C 0.155102 0.379003 0.758240 C 1.015093 0.349903 0.801270 C 0.963358 0.330528 0.693577 C 0.652344 0.277914 0.848731 C 0.679361 0.233867 0.973564 C 0.710331 0.348227 0.029450 C 0.274621 0.849153 0.649592 C 0.201680 0.956071 0.654514 C 0.331971 0.032006 0.726924 C 0.867122 0.660555 0.244381 C -0.016723 0.649628 0.177027 C 0.047154 0.684891 0.290866 C 0.776311 0.627106 0.854179 C 0.589441 0.568827 0.726981 C 0.575213 0.510998 0.778982 C 0.683034 0.916916 0.766932 C 0.589475 0.756725 0.592363 C 0.524345 0.807294 0.584334 C 0.864687 0.746618 0.587955 C 0.749942 0.576249 0.555880 C 0.783108 0.557272 0.476174 C 0.230593 0.363521 0.131961 C 0.423361 0.431478 0.256388 C 0.428379 0.491269 0.205738 C 0.380274 0.120879 0.246551 C 0.444879 0.258080 0.422046 C 0.501766 0.200638 0.431632 C 0.176557 0.266886 0.424577 C 0.278441 0.430949 0.441708 C 0.238928 0.451948 0.516200 C 0.435697 0.363023 0.971779 C 0.026490 0.577741 0.630940 C 0.668451 0.040649 0.573433 C 0.105463 0.056821 0.941331 C 0.385467 0.730600 0.271740 C 0.720972 0.223170 0.345373 C 0.272512 0.406460 0.762016 C 0.624788 0.272082 0.740801 C 0.763497 0.658517 0.256667 C 0.284147 0.747266 0.625439 C 0.915475 0.686908 0.925941 C 0.775285 1.020180 0.893263 C 0.923526 0.873990 0.633095 C 0.090906 0.300002 0.065663 C 0.316467 0.045597 0.117165 C 0.134934 0.147917 0.400628 N 0.435969 0.545437 0.029089 N 0.584780 0.547124 -0.000915 N 0.998559 0.413690 0.463793 N -0.011065 0.550030 0.442022 N 0.463886 0.981407 0.417444 N 0.474156 -0.004420 0.574517 N 0.075112 0.085972 0.104519 N 0.928227 0.907668 0.929373 N 0.348052 0.816004 0.157453 N 0.253071 0.618210 0.055015 N 0.858254 0.157071 0.407623 N 0.650179 0.029337 0.319350 N 0.135957 0.379829 0.841671 N 0.052723 0.349701 0.667495 N 0.643438 0.189824 0.859620 N 0.692008 0.374806 0.949677 N 0.165541 0.840349 0.606284 N 0.377357 0.963868 0.722878 N 0.869767 0.634764 0.148041 N 0.972729 0.690882 0.332391 N 0.716756 0.642433 0.775282 N 0.693562 0.548788 0.859881 N 0.689216 0.826110 0.707995 N 0.584425 0.908434 0.695269 N 0.802641 0.696492 0.626356 N 0.857774 0.665707 0.498293 N 0.297986 0.350757 0.209102 N 0.306053 0.446605 0.126061 N 0.368272 0.206953 0.304491 N 0.459797 0.113456 0.320171 N 0.238048 0.313523 0.383646 N 0.172000 0.347295 0.503371 Zn 0.534920 0.018996 0.726630 Zn 0.793599 0.773367 0.760998 Zn 0.995153 0.693706 0.470838 Zn 0.715216 0.526352 0.985828 Zn 0.484016 0.984491 0.293316 Zn 0.270872 0.484895 0.011933 Zn 0.023354 0.316375 0.516058 Zn 0.241459 0.235388 0.244761 #End of data_n # Attachment 'irl_F.cif' data_16 _database_code_depnum_ccdc_archive 'CCDC 856332' _chemical_formula_sum irl_F _cell_length_a 10.432593 _cell_length_b 16.967077 _cell_length_c 10.279838 _cell_angle_alpha 90.010386 _cell_angle_beta 114.418707 _cell_angle_gamma 89.973400 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.301946 0.315211 0.247701 H 0.352687 0.393082 0.031374 H 0.596683 0.675011 0.168743 H 0.578771 0.597016 -0.077965 H 0.358965 0.905820 0.651772 H 0.571561 0.823321 0.610418 H 0.419063 0.315579 0.800334 H 0.902359 0.650925 0.784001 H 0.901993 0.348943 0.284589 H 0.418816 0.684312 0.299890 H 0.571790 0.176544 0.110903 H 0.358965 0.094076 0.151678 H 0.579032 0.403135 0.422236 H 0.596817 0.325079 0.668884 H 0.353534 0.607154 0.531977 H 0.301055 0.684864 0.747808 H 0.800579 0.184817 0.747993 H 0.851631 0.107310 0.531386 H 0.096809 0.824731 0.668778 H 0.078488 0.902853 0.421945 H 0.859429 0.593907 0.151819 H 0.071200 0.676857 0.109929 H 0.919260 0.184119 0.299986 H 0.400101 0.849096 0.284452 H 0.399342 0.150819 0.784917 H 0.919440 0.815838 0.799404 H 0.072447 0.323397 0.610814 H 0.859475 0.405986 0.651074 H 0.078572 0.097295 -0.077954 H 0.096917 0.175354 0.169050 H 0.852326 0.892645 0.031688 H 0.800502 0.815151 0.247769 C 0.311678 0.378390 0.229844 C 0.337417 0.416467 0.123677 C 0.311836 0.503441 0.262976 C 0.610666 0.612361 0.151622 C 0.599750 0.573404 0.028930 C 0.658450 0.489728 0.200893 C 0.421447 0.922924 0.592450 C 0.524237 0.881168 0.569639 C 0.494197 -0.006854 0.462069 C 0.372194 0.276536 0.707057 C 0.861452 0.695278 0.698088 C 0.256943 0.243664 0.487563 C 0.256340 0.756377 0.987221 C 0.861278 0.304661 0.198690 C 0.371718 0.723385 0.206668 C 0.494589 1.006794 0.962130 C 0.524470 0.118714 0.069917 C 0.421539 0.076953 0.092449 C 0.658776 0.510318 0.701138 C 0.600025 0.426695 0.529137 C 0.611023 0.387707 0.651839 C 0.312238 0.496689 0.763103 C 0.337892 0.583768 0.624053 C 0.311343 0.621748 0.729862 C 0.810624 0.121718 0.729970 C 0.836512 0.083829 0.623709 C 0.811394 -0.003366 0.762918 C 0.110425 0.887404 0.651535 C 0.099209 0.926435 0.528798 C 0.157722 1.010026 0.700768 C 0.921983 0.576868 0.092466 C 0.024475 0.618847 0.069535 C -0.004432 0.506737 0.962527 C 0.872116 0.223214 0.206768 C 0.360332 0.804790 0.198559 C 0.756279 0.256229 0.987472 C 0.756098 0.743785 0.486914 C 0.360239 0.195139 0.698930 C 0.872163 0.776719 0.706242 C -0.003767 0.493337 0.462754 C 0.025327 0.381281 0.569811 C 0.922331 0.423103 0.592134 C 0.157872 -0.009963 0.200841 C 0.099425 0.073733 0.028937 C 0.110530 0.112698 0.151688 C 0.811544 1.003280 0.263036 C 0.836778 0.916178 0.123747 C 0.810622 0.878259 0.229799 N 0.295011 0.435276 0.319734 N 0.337662 0.497565 0.145883 N 0.649311 0.557883 0.263064 N 0.630913 0.493824 0.061555 N 0.903942 0.495570 0.522835 N 0.071634 0.426719 0.484312 N 0.306144 0.307450 0.569304 N 0.785513 0.674374 0.555071 N 0.785470 0.325599 0.055716 N 0.305152 0.692517 0.068968 N 0.070532 0.573450 0.983711 N 0.903830 0.504381 1.023282 N 0.631265 0.506239 0.561785 N 0.649702 0.442154 0.763299 N 0.338586 0.502652 0.646370 N 0.294657 0.564787 0.819567 N 0.794281 0.064710 0.819806 N 0.837152 0.002692 0.645798 N 0.148956 0.941861 0.762985 N 0.130104 1.006014 0.561376 N 0.402753 0.004599 1.022788 N 0.570245 0.073265 0.983857 N 0.804901 0.192345 0.069159 N 0.284824 0.825716 0.055542 N 0.284947 0.174283 0.555868 N 0.804762 0.807644 0.568652 N 0.569911 0.926641 0.483596 N 0.402521 0.995309 0.522890 N 0.130292 -0.005882 0.061486 N 0.149040 0.058206 0.263090 N 0.837525 0.997283 0.146056 N 0.794168 0.935219 0.319660 F 0.183193 0.250175 0.345818 F 0.510302 0.053026 0.386295 F 0.693695 0.421990 0.273672 F 0.300278 0.573612 0.316754 F 0.300924 0.426469 0.816842 F 0.693659 0.578093 0.773820 F 0.511156 0.946951 0.886545 F 0.182762 0.749860 0.845467 F 0.682581 0.249811 0.845765 F 0.013460 0.446792 0.887996 F 0.192736 1.077731 0.773670 F 0.800301 -0.073634 0.816654 F 0.800275 1.073532 0.316813 F 0.192823 -0.077728 0.273631 F 0.014026 0.553280 0.388153 F 0.682352 0.750281 0.345314 Zn 0.268557 0.418175 0.496532 Zn 0.739013 0.567631 0.474490 Zn 0.738835 0.432325 0.974849 Zn 0.267226 0.581925 0.995909 Zn 0.767082 0.081684 0.996187 Zn 0.238015 0.932450 0.974522 Zn 0.237985 0.067689 0.474690 Zn 0.766726 0.918288 0.495900 #End of data_n # Attachment 'irl_meth.cif' data_17 _database_code_depnum_ccdc_archive 'CCDC 856333' _chemical_formula_sum irl_meth _cell_length_a 12.896038 _cell_length_b 16.710487 _cell_length_c 10.891028 _cell_angle_alpha 90.000580 _cell_angle_beta 79.227585 _cell_angle_gamma 90.011785 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.128361 0.375656 0.259329 H 0.202261 0.353417 0.104836 H 0.102482 0.430108 0.124950 H 0.829639 0.381703 0.368559 H 0.919317 0.450073 0.276913 H 0.855815 0.373652 0.200475 H 0.524538 0.138837 0.425968 H 0.540071 0.078138 0.286444 H 0.646205 0.083790 0.373385 H 0.264472 0.224442 0.251566 H 0.390006 0.199990 0.291186 H 0.353141 0.304036 0.277279 H 0.405976 0.547618 0.345344 H 0.399426 0.615911 0.109143 H 0.598432 0.621454 0.363879 H 0.580789 0.552599 0.130214 H 0.323266 0.905021 0.614494 H 0.524117 0.833316 0.574997 H 0.167545 0.335728 0.701558 H 0.670956 0.668508 0.712787 H 0.670909 0.331440 0.212763 H 0.167586 0.664134 0.201471 H 0.524226 0.166636 0.074993 H 0.323375 0.094946 0.114536 H 0.580807 0.447318 0.630205 H 0.598417 0.378477 0.863882 H 0.399409 0.384018 0.609162 H 0.405947 0.452394 0.845312 H 0.353375 0.695905 0.777337 H 0.389982 0.800066 0.791104 H 0.264519 0.775370 0.751467 H 0.646161 0.916156 0.873534 H 0.540172 0.921847 0.786449 H 0.524400 0.861118 -0.074077 H 0.855919 0.626270 0.700404 H 0.919323 0.549856 0.776966 H 0.829737 0.618298 0.868479 H 0.102544 0.569670 0.624620 H 0.202222 0.646475 0.604737 H 0.128185 0.624123 0.759117 H 0.628208 0.124147 0.759176 H 0.702196 0.146463 0.604785 H 0.602515 1.069664 0.624731 H 0.329847 0.118244 0.868452 H 0.419360 1.049704 0.776947 H 0.356061 1.126178 0.700365 H 0.024383 0.361127 -0.074075 H 1.040153 0.421853 0.786425 H 0.146152 0.416130 0.873513 H 0.764486 0.275369 0.751505 H 0.890074 0.299882 0.791057 H 0.853165 0.195802 0.777360 H 0.905983 -0.047607 0.845351 H 0.899422 -0.115959 0.609187 H 0.098419 0.878458 0.863900 H 0.080790 0.947322 0.630227 H 0.823385 0.594956 0.114509 H 0.024241 0.666632 0.074951 H 0.667647 0.164179 0.201558 H 0.170857 0.831410 0.212782 H 0.171005 0.168513 0.712890 H 0.667523 0.835725 0.701515 H 0.024105 0.333338 0.575046 H 0.823285 0.405073 0.614613 H 0.080796 0.052621 0.130226 H 0.098412 0.121449 0.363899 H 0.899366 1.115909 0.109097 H 0.905983 1.047616 0.345297 H 0.853100 0.804155 0.277346 H 0.890206 0.700184 0.291201 H 0.764638 0.724437 0.251543 H 0.146209 0.583797 0.373367 H 1.040157 0.578044 0.286378 H 0.024473 0.638805 0.425845 H 0.355802 -0.126361 0.200444 H 0.419309 -0.049928 0.276864 H 0.329633 0.881691 0.368535 H 0.602438 -0.069879 0.124945 H 0.702196 0.853412 0.104829 H 0.628299 0.875671 0.259321 C 0.165723 0.402469 0.168149 C 0.844105 0.416592 0.279790 C 0.558723 0.081929 0.382626 C 0.323322 0.243502 0.309243 C 0.360264 0.530877 0.273239 C 0.358246 0.563443 0.156406 C 0.245986 0.463760 0.187130 C 0.641127 0.571381 0.311171 C 0.632643 0.537712 0.196598 C 0.755117 0.472997 0.271577 C 0.400260 0.928120 0.566017 C 0.499490 0.893059 0.548337 C 0.514141 0.011203 0.459194 C 0.196790 0.291768 0.628173 C 0.701851 0.709347 0.635292 C 0.274249 0.246126 0.445195 C 0.274293 0.753820 0.945192 C 0.701822 0.290596 0.135280 C 0.196794 0.708124 0.128101 C 0.514153 0.988733 0.959197 C 0.499561 0.106912 0.048342 C 0.400328 0.071835 0.066072 C 0.755120 0.526965 0.771593 C 0.632641 0.462225 0.696610 C 0.641119 0.428558 0.811189 C 0.245965 0.536137 0.687028 C 0.358250 0.436499 0.656358 C 0.360241 0.469105 0.773176 C 0.323373 0.756435 0.809256 C 0.558710 0.918013 0.882657 C 0.844149 0.583355 0.779757 C 0.165688 0.597367 0.667953 C 0.665675 0.097369 0.668023 C 0.344227 1.083282 0.779750 C 0.058705 0.418011 0.882636 C 0.823338 0.256368 0.809243 C 0.860255 -0.030885 0.773232 C 0.858249 -0.063487 0.656406 C 0.745960 0.036148 0.687098 C 0.141115 0.928552 0.811198 C 0.132627 0.962223 0.696628 C 0.255145 1.026937 0.771596 C 0.900343 0.571844 0.066035 C -0.000418 0.606910 0.048314 C 0.014160 0.488741 0.959175 C 0.696838 0.208137 0.128157 C 0.201764 0.790580 0.135264 C 0.774292 0.253808 0.945204 C 0.774299 0.746153 0.445168 C 0.201879 0.209342 0.635345 C 0.696776 0.791768 0.628144 C 0.014161 0.511198 0.459162 C -0.000504 0.393053 0.548399 C 0.900264 0.428139 0.566102 C 0.255100 -0.027011 0.271597 C 0.132630 0.037716 0.196620 C 0.141122 0.071373 0.311192 C 0.745957 0.963756 0.187128 C 0.858222 1.063433 0.156375 C 0.860248 1.030874 0.273206 C 0.823423 0.743581 0.309211 C 0.058755 0.581906 0.382565 C 0.344091 -0.083419 0.279765 C 0.665681 0.902474 0.168136 N 0.289222 0.467966 0.291963 N 0.286067 0.520829 0.102373 N 0.718209 0.529765 0.357797 N 0.704499 0.475781 0.172635 N 0.910108 0.502777 0.509238 N 0.071477 0.446094 0.481780 N 0.241875 0.314693 0.507620 N 0.752338 0.680746 0.520101 N 0.752279 0.319229 0.020063 N 0.241986 0.685226 0.007567 N 0.071527 0.553843 0.981747 N 0.910105 0.497183 1.009235 N 0.704504 0.524164 0.672630 N 0.718205 0.470192 0.857814 N 0.286067 0.479080 0.602303 N 0.289181 0.531985 0.791889 N 0.789189 0.031997 0.791947 N 0.786057 -0.020912 0.602367 N 0.218220 0.970161 0.857809 N 0.204515 1.024152 0.672631 N 0.410091 -0.002832 1.009276 N 0.571504 0.053841 0.981771 N 0.741987 0.185222 0.007619 N 0.252243 0.819233 0.020069 N 0.252319 0.180720 0.520133 N 0.741909 0.814707 0.507615 N 0.571486 0.946119 0.481803 N 0.410075 1.002779 0.509205 N 0.204480 -0.024217 0.172649 N 0.218193 0.029756 0.357818 N 0.786038 1.020821 0.102364 N 0.789197 0.967967 0.291967 Zn 0.227999 0.429066 0.461580 Zn 0.776055 0.563558 0.504257 Zn 0.776023 0.436408 1.004294 Zn 0.228043 0.570835 0.961561 Zn 0.728011 0.070845 0.961587 Zn 0.276003 0.936400 1.004307 Zn 0.276030 0.063548 0.504275 Zn 0.727986 0.929103 0.461604 #End of data_n # Attachment 'lcs_F.cif' data_18 _database_code_depnum_ccdc_archive 'CCDC 856334' _chemical_formula_sum lcs_F _cell_length_a 16.812767 _cell_length_b 16.812767 _cell_length_c 16.812767 _cell_angle_alpha 109.471000 _cell_angle_beta 109.471000 _cell_angle_gamma 109.471000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.670475 0.063078 0.747914 H 0.811042 0.923903 0.753798 H 0.827500 0.573049 0.384382 H 0.687133 0.440581 0.112203 H 0.748205 0.670767 0.063061 H 0.063085 0.748008 0.670536 H 0.112070 0.687283 0.440482 H 0.924028 0.754103 0.811082 H 0.754119 0.811117 0.923745 H 0.572913 0.383963 0.827551 H 0.384185 0.827496 0.572860 H 0.440220 0.112105 0.687245 H 0.437144 0.829387 0.751788 H 0.576414 0.688884 0.745993 H 0.927014 0.672473 0.115784 H 0.059607 0.812822 0.388018 H 0.829393 0.751972 0.437102 H 0.751845 0.436989 0.829457 H 0.812716 0.388176 0.059645 H 0.746197 0.576528 0.688912 H 0.688904 0.746185 0.576143 H 0.115660 0.926851 0.672367 H 0.672269 0.115949 0.926790 H 0.387720 0.059711 0.812852 H 0.329561 0.936908 0.251927 H 0.189043 0.076167 0.246113 H 0.172438 0.427081 0.615546 H 0.312863 0.559472 0.887758 H 0.251863 0.329294 0.936902 H 0.936942 0.251986 0.329255 H 0.887760 0.312825 0.559484 H 0.075928 0.245947 0.188910 H 0.245915 0.188914 0.076159 H 0.427046 0.616045 0.172323 H 0.615729 0.172580 0.427037 H 0.559788 0.887917 0.312674 H 0.562814 0.170757 0.248103 H 0.423566 0.311233 0.253928 H 0.073030 0.327548 0.884146 H 0.940325 0.187279 0.611896 H 0.170532 0.248148 0.562897 H 0.248098 0.563000 0.170369 H 0.187282 0.611810 0.940326 H 0.253749 0.423535 0.311097 H 0.311072 0.253911 0.423760 H 0.884450 0.073125 0.327428 H 0.327726 0.884070 0.073063 H 0.612343 0.940336 0.187102 C 0.881008 0.191976 0.940645 C 0.731592 0.106252 0.823311 C 0.780341 0.909103 0.678237 C 0.767397 0.588827 0.368446 C 0.718732 0.396511 0.128701 C 0.823582 0.731829 0.106155 C 0.106223 0.823392 0.731660 C 0.128636 0.718871 0.396425 C 0.909133 0.678479 0.780366 C 0.678505 0.780322 0.908913 C 0.588724 0.368351 0.767444 C 0.368471 0.767373 0.588647 C 0.396233 0.128708 0.718894 C 0.393942 0.768274 0.676405 C 0.591168 0.719573 0.821547 C 0.911289 0.732647 0.131535 C 0.103553 0.781127 0.371328 C 0.768274 0.676568 0.393850 C 0.676462 0.393832 0.768342 C 0.780990 0.371485 0.103583 C 0.821735 0.591227 0.719625 C 0.719604 0.821744 0.590910 C 0.131521 0.911085 0.732500 C 0.732425 0.131674 0.911023 C 0.371154 0.103675 0.781145 C 0.268426 0.893772 0.176569 C 0.219693 0.090991 0.321680 C 0.232567 0.411294 0.631477 C 0.281232 0.603531 0.871266 C 0.176486 0.268216 0.893810 C 0.893774 0.176597 0.268150 C 0.871265 0.281192 0.603533 C 0.090817 0.321570 0.219600 C 0.321536 0.219684 0.090998 C 0.411202 0.631669 0.232416 C 0.631499 0.232713 0.411258 C 0.603799 0.871321 0.281010 C 0.606034 0.231831 0.323517 C 0.408845 0.280478 0.178380 C 0.088777 0.267389 0.868399 C 0.896393 0.218961 0.628604 C 0.231654 0.323540 0.606108 C 0.323471 0.606180 0.231528 C 0.218970 0.628543 0.896380 C 0.178213 0.408836 0.280351 C 0.280383 0.178339 0.408982 C 0.868499 0.088898 0.267313 C 0.267581 0.868389 0.088844 C 0.628911 0.896354 0.218787 C 0.618832 0.559264 0.307951 C 0.940910 0.881229 0.191808 C 0.191925 0.940685 0.881081 C 0.559199 0.308246 0.618891 C 0.308225 0.618815 0.559142 C 0.249982 0.060209 0.439876 C 0.250099 0.690647 0.809435 C 0.809436 0.250085 0.690653 C 0.060183 0.439889 0.249976 C 0.439812 0.250064 0.060284 C 0.690821 0.809321 0.249951 C 0.119017 0.808155 0.059266 C 0.808011 0.059295 0.118734 C 0.440708 0.691817 0.380983 C 0.381109 0.440812 0.691984 C 0.059150 0.118811 0.808142 C 0.691864 0.381270 0.440815 C 0.309177 0.190691 0.749967 C 0.749931 0.939900 0.560055 C 0.939767 0.560167 0.749890 C 0.749830 0.309356 0.190491 C 0.190528 0.749930 0.309325 C 0.560263 0.749914 0.939680 N 0.827551 0.145070 0.843282 N 0.799000 0.984534 0.657493 N 0.670943 0.513932 0.312952 N 0.699484 0.356412 0.184825 N 0.843544 0.827790 0.144924 N 0.145107 0.843326 0.827617 N 0.184820 0.699609 0.356404 N 0.984506 0.657622 0.799005 N 0.657723 0.799022 0.984336 N 0.513831 0.313075 0.670976 N 0.313132 0.670914 0.513782 N 0.356247 0.184912 0.699642 N 0.355155 0.672319 0.656512 N 0.515691 0.700860 0.842225 N 0.986226 0.829105 0.186857 N 0.143496 0.800295 0.315058 N 0.672310 0.656623 0.354907 N 0.656553 0.355142 0.672391 N 0.800194 0.315182 0.143472 N 0.842310 0.515671 0.700879 N 0.700880 0.842452 0.515462 N 0.186911 0.986004 0.828951 N 0.828864 0.187039 0.985957 N 0.314937 0.143660 0.800334 N 0.172486 0.855037 0.156642 N 0.200990 0.015557 0.342411 N 0.329030 0.486167 0.686948 N 0.300467 0.643620 0.815123 N 0.156512 0.172259 0.855045 N 0.854828 0.156642 0.172198 N 0.815096 0.300417 0.643589 N 0.015438 0.342422 0.200884 N 0.342345 0.200929 0.015585 N 0.486071 0.686977 0.328895 N 0.686914 0.329160 0.486156 N 0.643750 0.815098 0.300264 N 0.644900 0.327788 0.343460 N 0.484352 0.299176 0.157741 N 0.013829 0.170932 0.813075 N 0.856497 0.199744 0.684887 N 0.327600 0.343448 0.645049 N 0.343353 0.644902 0.327469 N 0.199733 0.684822 0.856474 N 0.157638 0.484396 0.299032 N 0.299028 0.157657 0.484462 N 0.813066 0.013975 0.170852 N 0.171128 0.813097 0.013929 N 0.685117 0.856359 0.199595 F 0.977895 0.239662 0.988262 F 0.521960 0.511666 0.260180 F 0.988514 0.978084 0.239460 F 0.239634 0.988297 0.977964 F 0.511626 0.260618 0.522016 F 0.260535 0.521946 0.511555 F 0.249960 0.011772 0.488389 F 0.250071 0.739112 0.760984 F 0.760974 0.250054 0.739115 F 0.011822 0.488485 0.249988 F 0.488423 0.250096 0.011928 F 0.739254 0.760815 0.250001 F 0.022125 0.760513 0.011688 F 0.760289 0.011669 0.021875 F 0.488281 0.739454 0.477873 F 0.477978 0.488374 0.739737 F 0.011550 0.021951 0.760463 F 0.739604 0.478127 0.488406 F 0.260700 0.239141 0.749912 F 0.749866 0.988318 0.511557 F 0.988109 0.511546 0.749750 F 0.749780 0.260857 0.238924 F 0.239007 0.749925 0.260874 F 0.511683 0.749856 0.988068 Zn 0.249923 0.624496 0.373888 Zn 0.624483 0.374067 0.249940 Zn 0.373912 0.249971 0.624545 Zn 0.875330 0.250172 0.125890 Zn 0.126067 0.875487 0.250077 Zn 0.250005 0.125958 0.875498 Zn 0.375541 0.626046 0.750042 Zn 0.750033 0.375539 0.626039 Zn 0.626018 0.750095 0.375395 Zn 0.873990 0.124590 0.749884 Zn 0.124610 0.749876 0.874029 Zn 0.750013 0.874031 0.124430 #End of data_n # Attachment 'lcs_meth.cif' data_19 _database_code_depnum_ccdc_archive 'CCDC 856335' _chemical_formula_sum lcs_meth _cell_length_a 17.159737 _cell_length_b 17.159737 _cell_length_c 17.159737 _cell_angle_alpha 109.471000 _cell_angle_beta 109.471000 _cell_angle_gamma 109.471000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.020105 0.343712 0.036332 H 0.030681 0.253401 0.955219 H 0.028995 0.251716 0.058528 H 0.448201 0.820764 0.735257 H 0.690174 0.044372 0.748521 H 0.792406 0.942174 0.750673 H 0.808406 0.557874 0.351360 H 0.700299 0.452767 0.141545 H 0.748340 0.690561 0.044341 H 0.044410 0.748421 0.690232 H 0.141662 0.700527 0.453013 H 0.942533 0.750825 0.792688 H 0.750540 0.792510 0.942402 H 0.558233 0.351338 0.808443 H 0.351714 0.808410 0.558366 H 0.452825 0.141295 0.700377 H 0.309663 0.955866 0.251598 H 0.207114 0.057608 0.249166 H 0.191464 0.441538 0.648152 H 0.299435 0.546908 0.858308 H 0.251490 0.309787 0.955558 H 0.955754 0.251550 0.309740 H 0.858395 0.299596 0.547062 H 0.057896 0.249483 0.207521 H 0.249238 0.207549 0.057645 H 0.441809 0.648216 0.191597 H 0.648582 0.191620 0.442040 H 0.546787 0.857926 0.299453 H 0.586376 0.711530 0.765164 H 0.045896 0.781009 0.368051 H 0.913196 0.678202 0.126286 H 0.735304 0.448080 0.821110 H 0.821207 0.734982 0.447992 H 0.126495 0.913393 0.678165 H 0.711742 0.765043 0.586574 H 0.765310 0.586748 0.711762 H 0.781316 0.368270 0.046212 H 0.368047 0.045971 0.781245 H 0.678294 0.126722 0.913600 H 0.551952 0.178765 0.264899 H 0.413291 0.288176 0.234810 H 0.953729 0.218595 0.631640 H 0.086466 0.321775 0.873273 H 0.264746 0.551982 0.179002 H 0.178986 0.264607 0.551660 H 0.873397 0.086668 0.321818 H 0.288206 0.234777 0.413472 H 0.234935 0.413673 0.288115 H 0.218894 0.631853 0.953942 H 0.631535 0.953703 0.218830 H 0.321898 0.873807 0.086749 H 0.698733 0.980512 0.448476 H 0.469771 0.527791 0.220503 H 0.815514 0.266101 0.292268 H 0.058652 0.029190 0.251924 H 0.252380 0.059087 0.028997 H 0.292427 0.815606 0.266379 H 0.980646 0.448569 0.698758 H 0.448667 0.698911 0.981053 H 0.528032 0.220486 0.469846 H 0.219904 0.469337 0.527264 H 0.266579 0.292566 0.815511 H 0.970821 0.747169 0.940867 H 0.302039 0.019132 0.551052 H 0.530238 0.472120 0.779744 H 0.184560 0.733635 0.707467 H 0.941165 0.971009 0.747983 H 0.748129 0.941345 0.970962 H 0.707807 0.184536 0.733886 H 0.019217 0.551198 0.301785 H 0.551173 0.301338 0.019215 H 0.472309 0.779449 0.530387 H 0.779729 0.530164 0.472106 H 0.733877 0.707739 0.184555 H 0.813741 0.075997 0.546152 H 0.468584 0.424872 0.225473 H 0.700417 0.245536 0.275759 H 0.955409 0.030877 0.253856 H 0.252999 0.955378 0.030654 H 0.275749 0.700435 0.245754 H 0.076146 0.546185 0.813799 H 0.546144 0.814183 0.076140 H 0.425080 0.225513 0.468572 H 0.225771 0.468409 0.424743 H 0.245555 0.275561 0.700147 H 0.969358 0.746549 0.044643 H 0.186880 0.923619 0.453681 H 0.531455 0.575010 0.774596 H 0.299767 0.754303 0.724259 H 0.044684 0.969347 0.746821 H 0.746547 0.044701 0.969299 H 0.723964 0.299410 0.753975 H 0.923841 0.453840 0.186571 H 0.453786 0.186124 0.923901 H 0.575074 0.774159 0.531453 H 0.774333 0.531409 0.574908 H 0.754232 0.724087 0.299533 H 0.801969 0.973106 0.455544 H 0.479833 0.519935 0.324117 H 0.711569 0.163686 0.186560 H 0.036540 0.020073 0.343899 H 0.343826 0.035821 0.020041 H 0.186672 0.711691 0.163892 H 0.973217 0.455508 0.801965 H 0.455116 0.801772 0.973025 H 0.520176 0.324143 0.479840 H 0.323913 0.479513 0.520171 H 0.163966 0.186714 0.711856 H 0.980244 0.655934 0.964302 H 0.198875 0.026419 0.544659 H 0.520340 0.479889 0.676094 H 0.288418 0.836044 0.813341 H 0.963893 0.979889 0.656232 H 0.656224 0.963697 0.979937 H 0.813334 0.288761 0.836190 H 0.026705 0.544899 0.198721 H 0.544682 0.198371 0.026970 H 0.479937 0.675674 0.520303 H 0.675948 0.520191 0.479618 H 0.836184 0.813406 0.288619 C 0.997845 0.266394 1.000604 C 0.397338 0.758113 0.663181 C 0.746619 0.100230 0.822350 C 0.891607 0.205034 0.942927 C 0.764081 0.948818 0.557009 C 0.607651 0.551554 0.312999 C 0.740143 0.297391 0.188484 C 0.943004 0.891736 0.205110 C 0.205052 0.942963 0.891585 C 0.188513 0.740239 0.297552 C 0.949036 0.557087 0.764203 C 0.556842 0.764193 0.948964 C 0.551785 0.313021 0.607632 C 0.312928 0.607369 0.551584 C 0.297528 0.188464 0.740125 C 0.108428 0.794919 0.057036 C 0.236111 0.050909 0.442918 C 0.392424 0.448185 0.686959 C 0.259769 0.702343 0.811357 C 0.057001 0.108411 0.794946 C 0.794960 0.057069 0.108403 C 0.811474 0.259848 0.702452 C 0.051073 0.443098 0.235986 C 0.442903 0.235832 0.051042 C 0.448319 0.686781 0.392476 C 0.687004 0.392359 0.448271 C 0.702429 0.811405 0.259841 C 0.776126 0.924656 0.677162 C 0.752287 0.575484 0.351847 C 0.719846 0.398180 0.143757 C 0.822239 0.746864 0.100181 C 0.100254 0.822287 0.746634 C 0.143802 0.719987 0.398346 C 0.924936 0.677285 0.776305 C 0.677013 0.776197 0.924819 C 0.575814 0.351897 0.752317 C 0.352000 0.752135 0.575780 C 0.398229 0.143574 0.719882 C 0.253313 0.899964 0.177735 C 0.223676 0.075157 0.322750 C 0.247695 0.424065 0.647863 C 0.280010 0.601570 0.856113 C 0.177641 0.253378 0.899703 C 0.899878 0.177719 0.253327 C 0.856246 0.280109 0.601699 C 0.075354 0.322985 0.223781 C 0.322759 0.223807 0.075212 C 0.424293 0.647858 0.247793 C 0.648142 0.247736 0.424404 C 0.601512 0.855921 0.280039 C 0.595652 0.733791 0.837273 C 0.098973 0.762285 0.358787 C 0.903804 0.740924 0.138742 C 0.663269 0.397298 0.758406 C 0.758447 0.662978 0.397216 C 0.138892 0.903912 0.740823 C 0.733836 0.837124 0.595830 C 0.837381 0.595959 0.733924 C 0.762387 0.358831 0.099119 C 0.358757 0.098954 0.762364 C 0.740872 0.138980 0.903993 C 0.602754 0.241544 0.336889 C 0.404068 0.266054 0.162740 C 0.900821 0.237524 0.641049 C 0.096011 0.259159 0.860982 C 0.336812 0.602691 0.241725 C 0.241675 0.336641 0.602534 C 0.861097 0.096145 0.259165 C 0.266109 0.162668 0.404142 C 0.162843 0.404361 0.266047 C 0.237651 0.641108 0.900891 C 0.640937 0.900727 0.237658 C 0.259190 0.861318 0.096155 C 0.770433 0.997192 0.499423 C 0.501490 0.503434 0.268803 C 0.741417 0.240252 0.237862 C 1.000768 0.997980 0.266636 C 0.266485 1.000678 0.997826 C 0.237947 0.741516 0.240465 C 0.997346 0.499445 0.770494 C 0.499282 0.770575 0.997365 C 0.503652 0.268811 0.501482 C 0.268633 0.501177 0.503336 C 0.240484 0.237941 0.741419 C 0.002206 0.733216 -0.000664 C 0.230178 0.002432 0.500472 C 0.498599 0.496425 0.731343 C 0.258612 0.759500 0.761997 C -0.000673 0.002163 0.733579 C 0.733535 -0.000666 0.002141 C 0.762044 0.258617 0.759544 C 0.002636 0.500660 0.229959 C 0.500525 0.229593 0.002694 C 0.496507 0.730982 0.498631 C 0.731231 0.498505 0.496327 C 0.759605 0.762079 0.258624 N 0.371191 0.666266 0.647522 N 0.841997 0.143359 0.847273 N 0.796129 0.994996 0.652194 N 0.656794 0.505256 0.299813 N 0.704672 0.357861 0.198939 N 0.847345 0.842273 0.143510 N 0.143460 0.847296 0.842024 N 0.199095 0.704919 0.358147 N 0.995237 0.652274 0.796294 N 0.652045 0.796276 0.995160 N 0.505541 0.299851 0.656831 N 0.299867 0.656674 0.505438 N 0.358041 0.198861 0.704704 N 0.157908 0.856578 0.152679 N 0.203842 0.004802 0.347704 N 0.343159 0.494385 0.700006 N 0.295098 0.641757 0.800819 N 0.152664 0.157986 0.856572 N 0.856708 0.152718 0.157936 N 0.801076 0.295341 0.642013 N 0.004952 0.347892 0.203866 N 0.347745 0.203839 0.004879 N 0.494582 0.699817 0.343258 N 0.700170 0.343242 0.494616 N 0.641872 0.800771 0.295190 N 0.519645 0.724964 0.852863 N 0.128669 0.776129 0.296201 N 0.980147 0.832851 0.203984 N 0.647705 0.371276 0.666591 N 0.666659 0.647481 0.371219 N 0.204050 0.980195 0.832795 N 0.724989 0.852732 0.519833 N 0.852948 0.519939 0.725051 N 0.776243 0.296251 0.128813 N 0.296242 0.128757 0.776207 N 0.832864 0.204134 0.980214 N 0.628764 0.333325 0.352357 N 0.480068 0.274902 0.147139 N 0.871075 0.223684 0.703601 N 0.019746 0.167174 0.795837 N 0.352367 0.628756 0.333532 N 0.333518 0.352249 0.628701 N 0.795868 0.019871 0.167206 N 0.275186 0.147003 0.480142 N 0.147166 0.480344 0.275003 N 0.223825 0.703679 0.871165 N 0.703610 0.871163 0.223836 N 0.167264 0.796005 0.019853 Zn 0.249547 0.616631 0.367041 Zn 0.367048 0.249423 0.616480 Zn 0.616392 0.366733 0.249430 Zn 0.750595 0.383633 0.633134 Zn 0.633056 0.750295 0.383501 Zn 0.383407 0.632819 0.750381 Zn 0.116433 0.866312 0.249944 Zn 0.866462 0.250062 0.116544 Zn 0.249964 0.116528 0.866361 Zn 0.883395 0.133555 0.749911 Zn 0.133768 0.750040 0.883517 Zn 0.749871 0.883529 0.133665 #End of data_n # Attachment 'lon_F.cif' data_20 _database_code_depnum_ccdc_archive 'CCDC 856336' _chemical_formula_sum lon_F _cell_length_a 9.932833 _cell_length_b 16.580734 _cell_length_c 9.309377 _cell_angle_alpha 90.004565 _cell_angle_beta 123.349622 _cell_angle_gamma 89.991514 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.949156 0.824106 0.026017 H 0.963034 0.656400 0.022484 H 0.780383 0.554530 0.094509 H 0.605704 0.490888 0.223051 H 0.621158 -0.018897 0.250564 H 0.319355 0.912793 0.133569 H 0.702955 0.111713 0.900783 H 0.879920 0.061439 0.245820 H 0.120024 0.561281 0.754442 H 0.296938 0.611674 0.099212 H 0.681085 0.412936 0.866778 H 0.378955 0.481109 0.749708 H 0.394301 -0.009313 0.777237 H 0.219613 0.054428 0.905779 H 0.036903 0.156255 0.977623 H 0.050876 0.324071 0.974175 C 0.191403 0.740206 0.391143 C 1.020269 0.781850 0.132833 C 1.026596 0.698659 0.131185 C 0.988591 0.471381 0.465257 C 0.823453 0.522972 0.216633 C 0.736291 0.491370 0.279408 C 0.500692 0.994718 0.505626 C 0.552892 -0.021086 0.311615 C 0.404462 0.944464 0.254487 C 0.972884 0.978337 1.002030 C 0.799439 0.066510 0.967515 C 0.886610 0.041193 0.137450 C 0.113361 0.541053 0.862824 C 0.200522 0.566471 0.032696 C 0.027412 0.478188 -0.001501 C 0.595825 0.444561 0.745846 C 0.447289 0.478956 0.688700 C 0.499442 0.494798 0.494601 C 0.263751 -0.008737 0.720885 C 0.176540 0.022885 0.783676 C 0.011449 0.971319 0.535018 C -0.026410 0.198609 0.869115 C -0.020075 0.281804 0.867431 C 0.808474 0.240174 0.609254 N 0.126980 0.808442 0.300612 N 0.137434 0.672079 0.298430 N 0.987064 0.510029 0.338473 N 0.844281 0.458372 0.441176 N 0.614690 0.011267 0.474471 N 0.371663 0.955105 0.381058 N 0.856346 0.025268 0.880895 N -0.001823 0.983467 0.158793 N 1.001923 0.483285 0.841663 N 0.143814 0.525225 0.119485 N 0.628499 0.455207 0.619199 N 0.385436 0.511321 0.525810 N 0.155776 0.958290 0.559128 N 0.012969 0.009959 0.661833 N 0.862515 0.172045 0.701933 N 0.873090 0.308422 0.699708 F 0.057732 0.928531 0.967009 F 0.516272 1.016834 0.651807 F 0.124944 0.447558 0.608895 F 0.299642 0.740432 0.559114 F 0.699689 0.240463 0.441465 F 0.875154 0.947530 0.391312 F 0.483899 0.516919 0.348449 F 0.942913 0.428375 0.033903 Zn 0.171262 0.923507 0.365630 Zn 0.174653 0.554519 0.343526 Zn 0.825394 0.054487 0.656747 Zn 0.828883 0.423498 0.634654 #End of data_n # Attachment 'lon_meth.cif' data_21 _database_code_depnum_ccdc_archive 'CCDC 856337' _chemical_formula_sum lon_meth _cell_length_a 9.329543 _cell_length_b 16.508831 _cell_length_c 9.962002 _cell_angle_alpha 90.000150 _cell_angle_beta 117.930000 _cell_angle_gamma 89.999627 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.426530 0.670056 0.489537 H 0.373313 0.744652 0.590507 H 0.449958 0.777394 0.463520 H 0.010310 0.334375 0.519107 H 0.189697 0.396397 0.613339 H 0.113359 0.372581 0.416053 H 0.420407 0.914056 0.660449 H 0.595319 0.977056 0.770411 H 0.623927 0.876356 0.720199 H 0.188758 0.865291 0.047877 H 0.127757 0.916895 0.867921 H 0.995612 0.843885 0.889624 H 0.879973 0.826349 0.105554 H 0.882451 0.656686 0.071965 H 0.850032 0.639504 0.315564 H 0.698226 0.576686 0.479269 H 0.676074 0.058402 0.336088 H 0.368837 0.987590 0.168642 H 0.790244 0.120990 0.940265 H 0.951205 0.064352 0.242559 H 0.048656 0.564361 0.757422 H 0.209691 0.620982 0.059748 H 0.631176 0.487642 0.831321 H 0.323889 0.558410 0.663870 H 0.301656 0.076703 0.520692 H 0.149921 0.139488 0.684440 H 0.117531 0.156666 0.927973 H 0.120060 0.326348 0.894343 H 0.004395 0.343871 0.110379 H 0.872023 0.416827 0.131895 H 0.811327 0.365194 0.951985 H 0.375928 0.376290 0.279799 H 0.404638 0.476958 0.229568 H 0.579496 0.413927 0.339583 H 0.886519 0.872575 0.583895 H 0.810276 0.896386 0.386606 H 0.989664 0.834360 0.480936 H 0.550029 0.277386 0.536534 H 0.626607 0.244666 0.409488 H 0.573449 0.170072 0.510481 C 0.372264 0.731220 0.480235 C 0.075917 0.387228 0.504245 C 0.543694 0.930807 0.678370 C 0.084954 0.893479 0.948194 C 0.203910 0.733560 0.349844 C 0.972679 0.780832 0.171953 C 0.972936 0.697281 0.157555 C 0.970096 0.461065 0.462006 C 0.867049 0.581065 0.374620 C 0.792551 0.550281 0.455673 C 0.535140 0.962636 0.533767 C 0.602310 0.022689 0.374513 C 0.451607 0.986603 0.291726 C 1.012066 0.960721 0.997587 C 0.868914 0.067812 0.989561 C 0.948450 0.040158 0.138218 C 0.051443 0.540173 0.861773 C 0.131017 0.567801 0.010448 C -0.012118 0.460704 0.002399 C 0.548375 0.486622 0.708238 C 0.397658 0.522682 0.625449 C 0.464779 0.462583 0.466207 C 0.207373 0.050282 0.544308 C 0.132876 0.081053 0.625399 C 0.029832 0.961055 0.537998 C 0.027068 0.197276 0.842402 C 0.027351 0.280825 0.827975 C 0.796083 0.233559 0.650140 C 0.914994 0.393432 0.051725 C 0.456198 0.430715 0.321628 C 0.924026 0.887215 0.495730 C 0.627710 0.231225 0.519774 N 0.119379 0.803177 0.293161 N 0.118983 0.667933 0.271137 N 0.978381 0.524398 0.378434 N 0.857693 0.474377 0.509904 N 0.653645 0.007557 0.527179 N 0.410215 0.948731 0.392652 N 0.909856 0.017271 0.901549 N 0.038424 0.972814 0.142355 N 0.961481 0.472820 0.857627 N 0.090114 0.517246 0.098456 N 0.589723 0.448720 0.607333 N 0.346290 0.507512 0.472789 N 0.142222 0.974376 0.490081 N 0.021555 0.024383 0.621579 N 0.881004 0.167939 0.728855 N 0.880634 0.303173 0.706777 Zn 0.183692 0.917583 0.336402 Zn 0.140616 0.548529 0.307635 Zn 0.859330 0.048535 0.692380 Zn 0.816260 0.417577 0.663591 #End of data_n # Attachment 'lta_F.cif' data_22 _database_code_depnum_ccdc_archive 'CCDC 856338' _chemical_formula_sum lta_F _cell_length_a 22.609328 _cell_length_b 22.609328 _cell_length_c 22.609328 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.823105 0.088591 0.511601 H 0.486248 0.821181 0.912104 H 0.820761 0.910536 0.487835 H 0.511839 0.179114 0.910544 H 0.177649 0.912461 0.513207 H 0.513651 0.822719 0.089214 H 0.179216 0.088928 0.487334 H 0.489050 0.176981 0.088043 H 0.088126 0.513080 0.821135 H 0.911738 0.486734 0.822830 H 0.911306 0.512478 0.177784 H 0.089276 0.489847 0.177866 H 0.088072 0.823119 0.512682 H 0.822613 0.487906 0.912529 H 0.910113 0.821108 0.488087 H 0.176972 0.512080 0.911156 H 0.911476 0.179060 0.513573 H 0.820991 0.513992 0.089295 H 0.088727 0.177270 0.488254 H 0.179186 0.488458 0.088933 H 0.511371 0.089777 0.821090 H 0.486477 0.911237 0.823315 H 0.513293 0.911836 0.178977 H 0.669742 0.581832 0.740322 H 0.258931 0.671322 0.418715 H 0.668622 0.420832 0.260728 H 0.739379 0.331476 0.421097 H 0.329175 0.417594 0.740169 H 0.738976 0.667312 0.581121 H 0.332497 0.578290 0.260348 H 0.259685 0.330633 0.579734 H 0.579675 0.740373 0.669882 H 0.419530 0.261741 0.667357 H 0.418537 0.739804 0.332376 H 0.580563 0.259756 0.329733 H 0.579983 0.668600 0.739248 H 0.669218 0.260038 0.417614 H 0.418521 0.668726 0.260298 H 0.331087 0.739722 0.421012 H 0.419481 0.331396 0.739442 H 0.667717 0.740218 0.581697 H 0.581565 0.331275 0.260046 H 0.330669 0.260639 0.579629 H 0.739967 0.580244 0.670340 H 0.261542 0.419570 0.667240 H 0.739864 0.418592 0.331726 H 0.596424 0.248515 0.506691 H 0.493636 0.593132 0.753573 H 0.595494 0.750189 0.492257 H 0.509151 0.404620 0.751804 H 0.405883 0.754779 0.506769 H 0.504636 0.594361 0.247027 H 0.406605 0.248699 0.493042 H 0.491182 0.401448 0.249839 H 0.247856 0.508494 0.594565 H 0.752465 0.494448 0.595299 H 0.751445 0.506703 0.404408 H 0.246955 0.492105 0.404249 H 0.247912 0.596461 0.506561 H 0.596612 0.493332 0.751637 H 0.751156 0.594506 0.492731 H 0.405927 0.504784 0.753418 H 0.752642 0.406059 0.507703 H 0.593163 0.506949 0.247748 H 0.246658 0.404087 0.492399 H 0.402781 0.489036 0.249337 H 0.508964 0.248468 0.595310 H 0.493370 0.754610 0.595157 H 0.507453 0.750278 0.404125 H 0.576165 0.062778 0.501559 H 0.496739 0.575410 0.938556 H 0.575111 0.938026 0.499470 H 0.502419 0.424839 0.938046 H 0.424032 0.938580 0.503283 H 0.501345 0.576404 0.063218 H 0.424403 0.063191 0.498086 H 0.498844 0.423878 0.062703 H 0.061762 0.504138 0.575485 H 0.937213 0.500153 0.576598 H 0.937859 0.500615 0.424493 H 0.062615 0.496773 0.423935 H 0.062234 0.576699 0.501134 H 0.576120 0.498573 0.938413 H 0.937631 0.575645 0.497279 H 0.423558 0.503079 0.937150 H 0.937191 0.424612 0.503290 H 0.575757 0.502800 0.063168 H 0.061816 0.424315 0.497869 H 0.424692 0.498466 0.061809 H 0.503475 0.062365 0.575640 H 0.498256 0.937779 0.576699 H 0.501433 0.938354 0.424725 H 0.497826 0.063051 0.423718 H 0.494592 0.247777 0.405091 H 0.260024 0.582114 0.331632 H 0.487409 0.088180 0.178119 C 0.819836 0.137215 0.509938 C 0.488487 0.818810 0.863449 C 0.818006 0.861908 0.490241 C 0.509903 0.181882 0.861892 C 0.180291 0.863818 0.510889 C 0.510596 0.819856 0.137811 C 0.181331 0.137609 0.489554 C 0.490937 0.180013 0.136692 C 0.136779 0.510606 0.818731 C 0.863100 0.489460 0.820261 C 0.862681 0.510448 0.180981 C 0.137934 0.491213 0.180846 C 0.136730 0.820387 0.510555 C 0.819740 0.490056 0.863892 C 0.861474 0.818397 0.490291 C 0.179991 0.510060 0.862514 C 0.862811 0.181215 0.510992 C 0.818747 0.511329 0.137939 C 0.137337 0.180592 0.490021 C 0.181668 0.490507 0.137605 C 0.509706 0.138428 0.818374 C 0.488683 0.862607 0.820258 C 0.510508 0.863213 0.181461 C 0.221944 0.778560 0.503656 C 0.777781 0.496816 0.778751 C 0.776187 0.776685 0.497487 C 0.222251 0.503364 0.777485 C 0.777138 0.222027 0.503487 C 0.777782 0.503579 0.223485 C 0.222142 0.223330 0.496449 C 0.223061 0.496811 0.223119 C 0.503529 0.223762 0.776629 C 0.495988 0.777648 0.777955 C 0.501531 0.777971 0.222779 C 0.642761 0.599934 0.776547 C 0.222753 0.644206 0.400722 C 0.642781 0.401830 0.224097 C 0.776011 0.357396 0.402195 C 0.356524 0.399975 0.776378 C 0.775832 0.641697 0.599918 C 0.358161 0.597696 0.223791 C 0.223712 0.357642 0.598286 C 0.598220 0.776938 0.643669 C 0.401251 0.224975 0.641248 C 0.400189 0.776415 0.358623 C 0.599310 0.223348 0.356072 C 0.598668 0.642689 0.775983 C 0.642850 0.223430 0.399376 C 0.400491 0.642176 0.223727 C 0.356949 0.776401 0.402190 C 0.400983 0.357597 0.776047 C 0.641520 0.776846 0.600155 C 0.599856 0.357919 0.223674 C 0.357445 0.224477 0.598206 C 0.776353 0.598902 0.643935 C 0.224552 0.401391 0.641375 C 0.776290 0.400435 0.358390 C 0.613899 0.615402 0.865675 C 0.615396 0.133867 0.383616 C 0.384519 0.614894 0.134147 C 0.384164 0.865936 0.385930 C 0.386207 0.385907 0.865481 C 0.614351 0.866425 0.616225 C 0.615772 0.386110 0.134383 C 0.386472 0.135350 0.613472 C 0.865681 0.615575 0.616268 C 0.134719 0.386612 0.614308 C 0.865604 0.384817 0.386607 C 0.588386 0.217272 0.543141 C 0.456492 0.585410 0.784089 C 0.586830 0.781733 0.456202 C 0.545517 0.413254 0.782999 C 0.413200 0.785348 0.543949 C 0.541976 0.587009 0.216670 C 0.414086 0.217745 0.456216 C 0.455347 0.409954 0.218024 C 0.216875 0.545205 0.586595 C 0.783365 0.457618 0.587692 C 0.782398 0.543346 0.412662 C 0.216037 0.455328 0.412137 C 0.216883 0.588502 0.543214 C 0.588545 0.456914 0.782917 C 0.782259 0.586547 0.456146 C 0.413288 0.541941 0.784013 C 0.783382 0.414051 0.544593 C 0.585540 0.543918 0.217015 C 0.215923 0.412000 0.455479 C 0.411839 0.453119 0.217772 C 0.545360 0.217277 0.586791 C 0.456327 0.785259 0.587473 C 0.543512 0.781807 0.412814 C 0.140481 0.600923 0.598927 C 0.600806 0.401882 0.859859 C 0.858780 0.599163 0.400665 C 0.399562 0.598694 0.859453 C 0.859364 0.401498 0.600832 C 0.598955 0.600446 0.141366 C 0.139764 0.399456 0.399386 C 0.401519 0.398824 0.140079 C 0.600749 0.140530 0.598420 C 0.399566 0.860785 0.600746 C 0.598091 0.859203 0.401777 C 0.612628 0.030574 0.500783 C 0.497707 0.612401 0.970120 C 0.612089 0.969628 0.499347 C 0.502166 0.387881 0.969629 C 0.387354 0.970518 0.501932 C 0.500454 0.612888 0.031040 C 0.387586 0.031409 0.498640 C 0.499938 0.387381 0.030560 C 0.030286 0.502724 0.612534 C 0.969360 0.500200 0.613115 C 0.969636 0.500562 0.387675 C 0.030571 0.498047 0.387367 C 0.030068 0.613201 0.501033 C 0.612730 0.499613 0.970425 C 0.969142 0.612685 0.498633 C 0.387113 0.501705 0.969356 C 0.968962 0.387799 0.502511 C 0.612551 0.502278 0.031346 C 0.029862 0.387669 0.499212 C 0.387666 0.498808 0.030238 C 0.502045 0.030844 0.612659 C 0.498833 0.969970 0.613183 C 0.500534 0.969950 0.387754 C 0.702681 -0.000674 0.498914 C 0.500267 0.702950 -0.000191 C 0.297166 0.001293 0.499203 C 0.501577 0.297307 -0.000658 C 0.000760 0.499653 0.703120 C -0.000273 0.500894 0.297200 C -0.001181 0.703246 0.501063 C 0.702955 0.501447 0.001141 C -0.000778 0.297397 0.501507 C 0.297090 0.498625 0.000517 C 0.499148 0.001288 0.703224 C 0.498739 -0.000371 0.297185 C 0.498140 0.030872 0.387232 C 0.400689 0.141727 0.400195 C 0.457447 0.217300 0.412901 C 0.133682 0.614984 0.385647 C 0.223277 0.600217 0.357886 C 0.497088 0.222331 0.221726 C 0.490054 0.136829 0.180490 N 0.764777 0.164318 0.505170 N 0.493079 0.764190 0.835401 N 0.763177 0.834240 0.494806 N 0.506052 0.236740 0.834194 N 0.235089 0.836073 0.506537 N 0.504910 0.765013 0.165247 N 0.235854 0.165954 0.493615 N 0.495451 0.234973 0.164073 N 0.164818 0.506374 0.764066 N 0.835271 0.493784 0.765498 N 0.835458 0.505507 0.235985 N 0.165396 0.495173 0.235797 N 0.164367 0.765554 0.505960 N 0.764875 0.494767 0.836350 N 0.833726 0.763619 0.494860 N 0.234959 0.505464 0.835133 N 0.834488 0.235760 0.506944 N 0.764157 0.507005 0.166122 N 0.164427 0.235701 0.494397 N 0.236398 0.493996 0.165635 N 0.505731 0.166204 0.763563 N 0.493419 0.835288 0.765277 N 0.504797 0.835406 0.236102 N 0.652205 0.582227 0.834852 N 0.164515 0.653363 0.418709 N 0.652623 0.420055 0.166080 N 0.834067 0.347712 0.420453 N 0.347388 0.418300 0.834519 N 0.833884 0.652038 0.581959 N 0.348320 0.579984 0.165576 N 0.165345 0.348542 0.580688 N 0.580547 0.835177 0.653632 N 0.420023 0.167027 0.650734 N 0.417866 0.834594 0.348500 N 0.581480 0.165139 0.346352 N 0.580020 0.652268 0.833931 N 0.652824 0.165269 0.417284 N 0.417714 0.652818 0.165474 N 0.346994 0.834602 0.419883 N 0.420166 0.348902 0.833985 N 0.651538 0.835000 0.582329 N 0.582317 0.348142 0.165365 N 0.348291 0.166246 0.580261 N 0.834749 0.581929 0.654099 N 0.166684 0.420159 0.651329 N 0.834523 0.418272 0.348717 N 0.623950 0.167569 0.550836 N 0.447394 0.621904 0.832900 N 0.621888 0.831850 0.448866 N 0.553646 0.377887 0.832796 N 0.376694 0.834213 0.552736 N 0.550832 0.623351 0.167707 N 0.377588 0.168837 0.447759 N 0.448506 0.375106 0.167701 N 0.167415 0.553440 0.622435 N 0.832559 0.449287 0.623830 N 0.831952 0.551671 0.377027 N 0.166745 0.447046 0.376106 N 0.167420 0.624291 0.551399 N 0.624026 0.449340 0.832684 N 0.831699 0.622433 0.448203 N 0.376692 0.550744 0.832795 N 0.832530 0.377938 0.553322 N 0.622175 0.552823 0.168294 N 0.166544 0.376130 0.447057 N 0.377254 0.445763 0.167329 N 0.553538 0.167611 0.622328 N 0.447320 0.834075 0.623964 N 0.550993 0.831983 0.377825 N 0.671208 0.049584 0.500115 N 0.497976 0.670636 0.950129 N 0.670310 0.949639 0.498572 N 0.502721 0.329644 0.949665 N 0.328834 0.951233 0.501761 N 0.501608 0.671469 0.050067 N 0.329266 0.051114 0.497462 N 0.500033 0.328800 0.049577 N 0.050375 0.501928 0.670725 N 0.950440 0.498725 0.671738 N 0.949914 0.501805 0.329374 N 0.049829 0.498788 0.328869 N 0.049091 0.671778 0.502098 N 0.671205 0.499638 0.951083 N 0.949134 0.670925 0.499090 N 0.328546 0.501036 0.950303 N 0.949366 0.329419 0.503425 N 0.670909 0.502937 0.051006 N 0.049216 0.329209 0.499106 N 0.329436 0.497342 0.050207 N 0.501689 0.050925 0.670860 N 0.497547 0.951043 0.671794 N 0.500450 0.949956 0.329535 N 0.497504 0.049907 0.328649 N 0.448586 0.168094 0.376896 N 0.165370 0.581273 0.348550 N 0.493953 0.164895 0.235164 F 0.761913 -0.001339 0.498025 F 0.501528 0.762187 -0.000833 F 0.237926 0.001595 0.498276 F 0.502057 0.238068 -0.001307 F 0.001533 0.498206 0.762348 F -0.000623 0.502081 0.237964 F -0.001778 0.762482 0.502053 F 0.762206 0.501903 0.001394 F -0.000986 0.238143 0.502032 F 0.237852 0.497770 0.001045 F 0.498041 0.001887 0.762454 F 0.089912 0.622220 0.619900 F 0.622062 0.381379 0.910644 F 0.909326 0.620481 0.379646 F 0.377679 0.620334 0.909510 F 0.909793 0.380381 0.622339 F 0.620939 0.622112 0.091373 F 0.089493 0.378007 0.377853 F 0.381551 0.378221 0.088821 F 0.621968 0.089793 0.619077 F 0.377678 0.910752 0.622564 F 0.618539 0.910400 0.381457 F 0.609241 0.611590 0.924083 F 0.611872 0.075358 0.387164 F 0.387447 0.612050 0.075577 F 0.387672 0.924432 0.389702 F 0.391246 0.390874 0.923786 F 0.610818 0.924941 0.612735 F 0.612289 0.390428 0.075929 F 0.391307 0.076969 0.609132 F 0.924221 0.612735 0.612724 F 0.076272 0.391206 0.610833 F 0.924040 0.388602 0.390890 F 0.263657 0.736779 0.497328 F 0.735837 0.503017 0.737158 F 0.734361 0.734908 0.503907 F 0.264264 0.497135 0.735945 F 0.734731 0.263185 0.497261 F 0.736556 0.497130 0.265802 F 0.263403 0.265671 0.502537 F 0.264569 0.502568 0.265296 F 0.497512 0.265618 0.734840 F 0.502529 0.736120 0.735975 F 0.493652 0.736266 0.264361 F 0.502970 0.264533 0.263169 F 0.075341 0.610077 0.389935 F 0.378849 0.091507 0.378923 F 0.498065 -0.001088 0.237940 Zn 0.495361 0.863975 0.317268 Zn 0.683363 0.497817 0.137001 Zn 0.497077 0.137012 0.682677 Zn 0.317312 0.502315 0.136164 Zn 0.503510 0.135854 0.316034 Zn 0.315686 0.495452 0.864391 Zn 0.503023 0.865142 0.684712 Zn 0.683966 0.505144 0.865157 Zn 0.863421 0.316745 0.498116 Zn 0.135020 0.684803 0.496136 Zn 0.135046 0.316466 0.503752 Zn 0.863071 0.682838 0.504269 Zn 0.864104 0.495717 0.316997 Zn 0.495360 0.684154 0.135989 Zn 0.136446 0.497311 0.682876 Zn 0.505359 0.315941 0.135437 Zn 0.135823 0.504119 0.316509 Zn 0.497498 0.317524 0.863719 Zn 0.864537 0.504290 0.684818 Zn 0.502598 0.683108 0.864058 Zn 0.315938 0.865287 0.497007 Zn 0.683975 0.135494 0.494752 Zn 0.316762 0.137018 0.502862 Zn 0.682453 0.863719 0.504465 #End of data_n # Attachment 'lta_meth.cif' data_23 _database_code_depnum_ccdc_archive 'CCDC 856339' _chemical_formula_sum lta_meth _cell_length_a 22.510526 _cell_length_b 22.510526 _cell_length_c 22.510526 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.607275 0.842463 0.785445 H 0.607483 0.765424 0.765393 H 0.393351 0.778545 0.237173 H 0.398938 0.782465 0.157554 H 0.400075 0.849645 0.201990 H 0.942169 0.686544 0.629579 H 0.961326 0.611145 0.611048 H 0.939984 0.315919 0.372898 H 0.958054 0.391662 0.391670 H 0.686885 0.102077 0.629431 H 0.625147 0.051908 0.626157 H 0.684179 0.908209 0.378611 H 0.617225 0.951553 0.376418 H 0.633261 0.901197 0.316799 H 0.511341 0.959772 0.790028 H 0.443947 0.001912 0.783323 H 0.513347 0.041209 0.789648 H 0.513067 0.959380 0.213045 H 0.510624 0.040766 0.212458 H 0.443392 -0.001661 0.218502 H 0.317739 0.094467 0.374574 H 0.382241 0.048043 0.382221 H 0.040614 0.620855 0.398414 H 0.055722 0.617438 0.319764 H 0.060921 0.687505 0.359168 H 0.606549 0.158425 0.215405 H 0.607876 0.235401 0.235508 H 0.611977 0.160875 0.754127 H 0.393473 0.853280 0.765709 H 0.611717 0.841213 0.248510 H 0.738188 0.572705 0.660322 H 0.262614 0.427708 0.662454 H 0.735631 0.429404 0.341607 H 0.489531 0.226705 0.577652 H 0.506030 0.765507 0.584182 H 0.495802 0.766426 0.418736 H 0.504852 0.063453 0.575216 H 0.503843 0.937230 0.575304 H 0.503120 0.938289 0.427800 H 0.505820 0.064287 0.426757 H 0.503465 0.238057 0.415581 H 0.263199 0.573489 0.341049 H 0.392797 0.150678 0.238175 H 0.238178 0.392801 0.150687 H 0.150679 0.238187 0.392777 H 0.150659 0.392794 0.238188 H 0.392793 0.238182 0.150663 H 0.238182 0.150673 0.392773 H 0.341063 0.263224 0.573466 H 0.573479 0.341048 0.263200 H 0.573473 0.263202 0.341048 H 0.263218 0.341067 0.573474 H 0.341047 0.573474 0.263214 H 0.415575 0.503455 0.238074 H 0.238083 0.415571 0.503449 H 0.238062 0.503459 0.415577 H 0.503460 0.415580 0.238062 H 0.415585 0.238057 0.503460 H 0.426756 0.505827 0.064305 H 0.064300 0.426752 0.505809 H 0.064269 0.505829 0.426769 H 0.505829 0.426775 0.064291 H 0.426760 0.064302 0.505816 H 0.427800 0.503132 0.938304 H 0.938300 0.427804 0.503103 H 0.938265 0.503118 0.427810 H 0.503109 0.427821 0.938287 H 0.427809 0.938304 0.503123 H 0.575282 0.503901 0.937235 H 0.937286 0.575291 0.503908 H 0.937195 0.503832 0.575316 H 0.503835 0.575377 0.937192 H 0.575301 0.937276 0.503893 H 0.575219 0.504929 0.063450 H 0.063483 0.575251 0.505037 H 0.063425 0.504833 0.575221 H 0.504913 0.575220 0.063410 H 0.575234 0.063476 0.505017 H 0.418732 0.495808 0.766455 H 0.766437 0.418723 0.495801 H 0.766423 0.495802 0.418730 H 0.495792 0.418722 0.766422 H 0.418716 0.766429 0.495810 H 0.584153 0.506048 0.765488 H 0.765532 0.584190 0.506026 H 0.765503 0.506035 0.584176 H 0.506016 0.584208 0.765544 H 0.584184 0.765532 0.506040 H 0.577632 0.489531 0.226728 H 0.226737 0.577625 0.489551 H 0.226686 0.489523 0.577654 H 0.489534 0.577622 0.226738 H 0.577621 0.226739 0.489538 H 0.341642 0.735647 0.429412 H 0.429388 0.341624 0.735639 H 0.429401 0.735630 0.341611 H 0.735635 0.341655 0.429419 H 0.341614 0.429411 0.735642 H 0.662466 0.262613 0.427678 H 0.427684 0.662456 0.262620 H 0.427700 0.262626 0.662443 H 0.262609 0.662470 0.427687 H 0.662444 0.427701 0.262606 H 0.660360 0.738216 0.572673 H 0.572644 0.660378 0.738206 H 0.572705 0.738195 0.660337 H 0.738202 0.660356 0.572651 H 0.660307 0.572722 0.738201 H 0.248488 0.611698 0.841255 H 0.841225 0.248504 0.611736 H 0.841215 0.611706 0.248510 H 0.611698 0.248514 0.841252 H 0.248509 0.841239 0.611737 H 0.765697 0.393517 0.853236 H 0.853265 0.765758 0.393466 H 0.853238 0.393517 0.765734 H 0.393448 0.765777 0.853247 H 0.765746 0.853279 0.393471 H 0.754073 0.611993 0.160885 H 0.160921 0.754066 0.612003 H 0.160859 0.611968 0.754121 H 0.611978 0.754065 0.160895 H 0.754054 0.160914 0.611987 H 0.235506 0.607881 0.235400 H 0.235441 0.235464 0.607855 H 0.215384 0.606552 0.158428 H 0.158429 0.215492 0.606519 H 0.158423 0.606517 0.215634 H 0.606514 0.215618 0.158432 H 0.215535 0.158421 0.606508 H 0.359162 0.060963 0.687522 H 0.687512 0.359161 0.060929 H 0.687499 0.060920 0.359171 H 0.060954 0.359184 0.687528 H 0.359164 0.687512 0.060945 H 0.319712 0.055761 0.617480 H 0.617457 0.319733 0.055727 H 0.617445 0.055722 0.319756 H 0.055746 0.319708 0.617496 H 0.319731 0.617461 0.055738 H 0.398365 0.040631 0.620864 H 0.620856 0.398382 0.040617 H 0.620843 0.040622 0.398407 H 0.040627 0.398365 0.620862 H 0.398384 0.620861 0.040632 H 0.382296 0.382189 0.048045 H 0.048042 0.382304 0.382183 H 0.374506 0.317735 0.094524 H 0.094526 0.374497 0.317737 H 0.094413 0.317751 0.374644 H 0.317750 0.374632 0.094421 H 0.374550 0.094486 0.317733 H 0.218507 0.443381 -0.001683 H -0.001691 0.218503 0.443390 H -0.001681 0.443380 0.218524 H 0.443391 0.218523 -0.001686 H 0.218511 -0.001662 0.443395 H 0.212446 0.510598 0.040768 H 0.040763 0.212445 0.510605 H 0.040756 0.510602 0.212471 H 0.510612 0.212470 0.040760 H 0.212458 0.040767 0.510627 H 0.213056 0.513067 0.959377 H 0.959373 0.213055 0.513079 H 0.959364 0.513057 0.213059 H 0.513073 0.213072 0.959367 H 0.213063 0.959379 0.513073 H 0.789661 0.513354 0.041166 H 0.041183 0.789689 0.513303 H 0.041176 0.513357 0.789663 H 0.513228 0.789642 0.041337 H 0.789653 0.041247 0.513275 H 0.783302 0.443950 0.001870 H 0.001903 0.783294 0.443895 H 0.001892 0.443945 0.783333 H 0.443918 0.783340 0.001851 H 0.783295 0.001888 0.443914 H 0.790016 0.511357 0.959738 H 0.959759 0.790049 0.511287 H 0.959749 0.511344 0.790033 H 0.511445 0.790086 0.959932 H 0.790051 0.959807 0.511338 H 0.316778 0.633278 0.901208 H 0.901155 0.316827 0.633365 H 0.901223 0.633229 0.316790 H 0.633403 0.316858 0.901135 H 0.316820 0.901153 0.633374 H 0.376390 0.617237 0.951561 H 0.951549 0.376368 0.617167 H 0.951556 0.617235 0.376436 H 0.617126 0.376366 0.951539 H 0.376355 0.951547 0.617164 H 0.378591 0.684195 0.908224 H 0.908276 0.378713 0.684174 H 0.908201 0.684181 0.378580 H 0.684149 0.378794 0.908311 H 0.378715 0.908278 0.684174 H 0.625629 0.625605 0.051906 H 0.051899 0.625178 0.626126 H 0.630035 0.686919 0.102518 H 0.102995 0.630766 0.686964 H 0.102099 0.686886 0.629471 H 0.686903 0.630122 0.102557 H 0.630809 0.103041 0.686961 H 0.391592 0.958053 0.391758 H 0.391635 0.391712 0.958052 H 0.372987 0.940028 0.315964 H 0.315910 0.372886 0.940011 H 0.315900 0.939985 0.372851 H 0.939993 0.372900 0.315918 H 0.372920 0.315942 0.940016 H 0.611152 0.961341 0.611037 H 0.611144 0.611051 0.961334 H 0.629431 0.942178 0.686530 H 0.686517 0.629679 0.942152 H 0.686534 0.942185 0.629633 H 0.942161 0.629491 0.686524 H 0.629387 0.686549 0.942190 H 0.201968 0.400054 0.849645 H 0.849677 0.201920 0.400101 H 0.849618 0.400068 0.202010 H 0.400053 0.202032 0.849624 H 0.201903 0.849684 0.400114 H 0.157563 0.398925 0.782446 H 0.782400 0.157654 0.398940 H 0.782476 0.398953 0.157507 H 0.398936 0.157548 0.782475 H 0.157635 0.782406 0.398961 H 0.237186 0.393342 0.778562 H 0.778684 0.237310 0.393395 H 0.778477 0.393348 0.237107 H 0.393343 0.237156 0.778487 H 0.237295 0.778692 0.393397 H 0.765324 0.607531 0.765378 H 0.765414 0.765356 0.607492 H 0.785396 0.607337 0.842404 H 0.842438 0.785453 0.607285 H 0.842387 0.607324 0.785309 H 0.607269 0.785397 0.842450 H 0.785343 0.842427 0.607275 C 0.589541 0.798066 0.798064 C 0.415163 0.802545 0.199678 C 0.931720 0.639165 0.639161 C 0.929198 0.363195 0.363192 C 0.638394 0.098097 0.638326 C 0.636417 0.907131 0.365851 C 0.491905 0.000879 0.770419 C 0.574212 0.181935 0.776853 C 0.430919 0.828435 0.784932 C 0.574123 0.820186 0.225439 C 0.522906 0.799983 0.799971 C 0.481724 0.799788 0.202232 C 0.775808 0.597179 0.640747 C 0.225225 0.403439 0.642186 C 0.773196 0.404854 0.361215 C 0.867210 0.627440 0.627418 C 0.864511 0.374328 0.374314 C 0.532100 0.202781 0.575650 C 0.465506 0.792545 0.580458 C 0.536629 0.793018 0.422317 C 0.603769 0.143235 0.603747 C 0.604221 0.858742 0.398300 C 0.502680 0.031175 0.611881 C 0.502607 0.969559 0.612002 C 0.501304 0.970225 0.390807 C 0.498496 0.000538 0.704244 C 0.497355 0.000279 0.298232 C 0.503195 0.031810 0.390244 C 0.398045 0.141789 0.398040 C 0.463739 0.209996 0.420193 C 0.133844 0.627551 0.373698 C 0.225468 0.597919 0.360468 C 0.522516 0.201882 0.201865 C 0.430346 0.174885 0.218338 C 0.491188 -0.000374 0.232002 C 0.366522 0.092352 0.366520 C 0.069223 0.638772 0.362205 C 0.589188 0.203020 0.202989 C 0.202980 0.589190 0.203028 C 0.203008 0.202996 0.589168 C 0.362167 0.069249 0.638786 C 0.638779 0.362177 0.069226 C 0.638769 0.069225 0.362198 C 0.069241 0.362167 0.638792 C 0.362176 0.638779 0.069238 C 0.366527 0.366528 0.092349 C 0.092346 0.366526 0.366531 C 0.231999 0.491179 -0.000375 C -0.000381 0.231998 0.491187 C -0.000389 0.491178 0.232013 C 0.491189 0.232018 -0.000385 C 0.232008 -0.000372 0.491192 C 0.218334 0.430348 0.174893 C 0.174885 0.218345 0.430326 C 0.174870 0.430344 0.218355 C 0.430341 0.218348 0.174875 C 0.218346 0.174881 0.430324 C 0.201859 0.522518 0.201890 C 0.201873 0.201867 0.522498 C 0.360469 0.225491 0.597905 C 0.597913 0.360462 0.225473 C 0.597912 0.225475 0.360460 C 0.225486 0.360473 0.597912 C 0.360457 0.597911 0.225487 C 0.373676 0.133868 0.627551 C 0.627555 0.373676 0.133848 C 0.627549 0.133849 0.373683 C 0.133860 0.373674 0.627557 C 0.373669 0.627552 0.133861 C 0.420190 0.463732 0.210007 C 0.210008 0.420190 0.463731 C 0.210000 0.463734 0.420192 C 0.463735 0.420195 0.210001 C 0.420198 0.209996 0.463732 C 0.398045 0.398050 0.141789 C 0.141787 0.398046 0.398051 C 0.390245 0.503202 0.031829 C 0.031824 0.390245 0.503192 C 0.031791 0.503202 0.390260 C 0.503202 0.390264 0.031815 C 0.390251 0.031826 0.503200 C 0.298231 0.497348 0.000299 C 0.000292 0.298229 0.497352 C 0.000267 0.497349 0.298244 C 0.497353 0.298250 0.000286 C 0.298238 0.000294 0.497359 C 0.704237 0.498528 0.000514 C 0.000542 0.704260 0.498517 C 0.000513 0.498496 0.704252 C 0.498491 0.704272 0.000570 C 0.704255 0.000551 0.498522 C 0.390809 0.501310 0.970245 C 0.970242 0.390812 0.501291 C 0.970206 0.501302 0.390820 C 0.501297 0.390831 0.970230 C 0.390817 0.970242 0.501305 C 0.611993 0.502666 0.969551 C 0.969588 0.612014 0.502674 C 0.969527 0.502605 0.612013 C 0.502612 0.612053 0.969544 C 0.612013 0.969585 0.502666 C 0.611882 0.502746 0.031168 C 0.031203 0.611909 0.502819 C 0.031146 0.502670 0.611888 C 0.502724 0.611904 0.031160 C 0.611900 0.031202 0.502801 C 0.398273 0.604238 0.858756 C 0.858746 0.398319 0.604230 C 0.858741 0.604220 0.398283 C 0.604211 0.398341 0.858744 C 0.398311 0.858746 0.604230 C 0.603750 0.603758 0.143242 C 0.143229 0.603770 0.603753 C 0.422303 0.536640 0.793042 C 0.793021 0.422315 0.536631 C 0.793016 0.536627 0.422306 C 0.536617 0.422323 0.793009 C 0.422308 0.793018 0.536638 C 0.580430 0.465528 0.792536 C 0.792560 0.580454 0.465498 C 0.792545 0.465512 0.580453 C 0.465488 0.580473 0.792571 C 0.580453 0.792560 0.465511 C 0.575638 0.532088 0.202791 C 0.202794 0.575640 0.532106 C 0.202769 0.532095 0.575650 C 0.532093 0.575634 0.202798 C 0.575640 0.202801 0.532098 C 0.374334 0.864515 0.374319 C 0.374309 0.374325 0.864519 C 0.627427 0.867223 0.627431 C 0.627397 0.627465 0.867218 C 0.361247 0.773204 0.404850 C 0.404837 0.361230 0.773205 C 0.404856 0.773201 0.361216 C 0.773198 0.361250 0.404853 C 0.361217 0.404854 0.773205 C 0.642187 0.225221 0.403426 C 0.403423 0.642181 0.225230 C 0.403438 0.225233 0.642177 C 0.225215 0.642190 0.403436 C 0.642179 0.403435 0.225215 C 0.640776 0.775830 0.597158 C 0.597124 0.640801 0.775820 C 0.597173 0.775819 0.640761 C 0.775816 0.640779 0.597141 C 0.640728 0.597198 0.775820 C 0.202227 0.481710 0.799793 C 0.799798 0.202253 0.481735 C 0.799779 0.481729 0.202212 C 0.481716 0.202242 0.799787 C 0.202250 0.799803 0.481743 C 0.799926 0.522958 0.799940 C 0.799955 0.799962 0.522909 C 0.225423 0.574107 0.820218 C 0.820191 0.225439 0.574141 C 0.820187 0.574119 0.225432 C 0.574110 0.225446 0.820212 C 0.225444 0.820202 0.574145 C 0.784904 0.430973 0.828390 C 0.828412 0.784954 0.430923 C 0.828381 0.430971 0.784934 C 0.430911 0.784976 0.828405 C 0.784945 0.828422 0.430923 C 0.776817 0.574226 0.181930 C 0.181951 0.776827 0.574239 C 0.181918 0.574205 0.776853 C 0.574218 0.776820 0.181939 C 0.776818 0.181945 0.574226 C 0.770412 0.491915 0.000844 C 0.000867 0.770432 0.491865 C 0.000856 0.491904 0.770428 C 0.491881 0.770437 0.000951 C 0.770425 0.000894 0.491879 C 0.365829 0.636435 0.907143 C 0.907137 0.365880 0.636432 C 0.907138 0.636413 0.365842 C 0.636417 0.365914 0.907137 C 0.365873 0.907137 0.636435 C 0.638333 0.638355 0.098088 C 0.098087 0.638391 0.638331 C 0.363189 0.929201 0.363209 C 0.363185 0.363204 0.929208 C 0.639147 0.931731 0.639177 C 0.639122 0.639206 0.931728 C 0.199676 0.415147 0.802545 C 0.802567 0.199726 0.415181 C 0.802524 0.415170 0.199649 C 0.415153 0.199686 0.802528 C 0.199712 0.802573 0.415189 C 0.798011 0.589593 0.798009 C 0.798035 0.798047 0.589546 N 0.515786 0.167336 0.764022 N 0.489063 0.837722 0.766972 N 0.515674 0.834669 0.238132 N 0.833904 0.588173 0.659345 N 0.166994 0.412440 0.660315 N 0.831302 0.413666 0.342447 N 0.549928 0.165151 0.620848 N 0.450393 0.834196 0.623071 N 0.551588 0.834971 0.379985 N 0.499823 0.050338 0.670258 N 0.500568 0.950581 0.670429 N 0.497501 0.950676 0.332612 N 0.501014 0.050456 0.331667 N 0.449805 0.166748 0.378808 N 0.167359 0.588179 0.342187 N 0.488601 0.164626 0.235367 N 0.235362 0.488603 0.164637 N 0.164621 0.235370 0.488583 N 0.164606 0.488597 0.235385 N 0.488596 0.235379 0.164612 N 0.235371 0.164614 0.488581 N 0.342175 0.167387 0.588172 N 0.588182 0.342167 0.167367 N 0.588175 0.167368 0.342174 N 0.167381 0.342175 0.588178 N 0.342164 0.588178 0.167380 N 0.378809 0.449804 0.166755 N 0.166755 0.378809 0.449804 N 0.166742 0.449807 0.378818 N 0.449806 0.378817 0.166744 N 0.378813 0.166748 0.449799 N 0.331668 0.501014 0.050474 N 0.050466 0.331666 0.501018 N 0.050437 0.501019 0.331688 N 0.501023 0.331690 0.050459 N 0.331675 0.050469 0.501022 N 0.332615 0.497497 0.950693 N 0.950684 0.332615 0.497489 N 0.950655 0.497490 0.332625 N 0.497490 0.332636 0.950677 N 0.332620 0.950685 0.497501 N 0.670416 0.500609 0.950559 N 0.950594 0.670434 0.500566 N 0.950553 0.500571 0.670440 N 0.500542 0.670486 0.950594 N 0.670433 0.950599 0.500571 N 0.670259 0.499869 0.050325 N 0.050352 0.670290 0.499925 N 0.050312 0.499815 0.670264 N 0.499860 0.670266 0.050352 N 0.670276 0.050358 0.499917 N 0.379970 0.551596 0.834993 N 0.834986 0.379996 0.551594 N 0.834967 0.551586 0.379973 N 0.551581 0.380010 0.834978 N 0.379988 0.834983 0.551597 N 0.623043 0.450427 0.834190 N 0.834205 0.623065 0.450370 N 0.834191 0.450398 0.623069 N 0.450357 0.623091 0.834212 N 0.623065 0.834207 0.450386 N 0.620844 0.549919 0.165166 N 0.165179 0.620861 0.549922 N 0.165138 0.549924 0.620851 N 0.549917 0.620847 0.165179 N 0.620855 0.165180 0.549912 N 0.342493 0.831313 0.413679 N 0.413657 0.342469 0.831315 N 0.413677 0.831308 0.342450 N 0.831310 0.342491 0.413678 N 0.342457 0.413676 0.831312 N 0.660309 0.166992 0.412436 N 0.412431 0.660312 0.166998 N 0.412443 0.167004 0.660308 N 0.166983 0.660314 0.412454 N 0.660309 0.412444 0.166983 N 0.659349 0.833933 0.588161 N 0.588128 0.659383 0.833916 N 0.588165 0.833915 0.659351 N 0.833919 0.659359 0.588145 N 0.659325 0.588194 0.833923 N 0.238123 0.515657 0.834683 N 0.834681 0.238140 0.515694 N 0.834665 0.515670 0.238117 N 0.515659 0.238144 0.834675 N 0.238139 0.834688 0.515697 N 0.766931 0.489112 0.837674 N 0.837701 0.766974 0.489063 N 0.837680 0.489111 0.766962 N 0.489051 0.767005 0.837713 N 0.766968 0.837708 0.489065 N 0.764003 0.515801 0.167321 N 0.167359 0.764017 0.515806 N 0.167324 0.515780 0.764024 N 0.515788 0.764011 0.167335 N 0.764011 0.167359 0.515793 Zn 0.318144 0.863559 0.493871 Zn 0.684490 0.137249 0.493777 Zn 0.316883 0.137477 0.507257 Zn 0.685110 0.863780 0.507435 Zn 0.507409 0.685151 0.863774 Zn 0.863739 0.507457 0.685107 Zn 0.863772 0.685115 0.507424 Zn 0.685078 0.507480 0.863752 Zn 0.507444 0.863770 0.685109 Zn 0.507262 0.316892 0.137465 Zn 0.137457 0.507264 0.316899 Zn 0.137474 0.316877 0.507261 Zn 0.316872 0.507260 0.137483 Zn 0.507258 0.137472 0.316877 Zn 0.493775 0.684474 0.137246 Zn 0.137215 0.493785 0.684486 Zn 0.137241 0.684499 0.493794 Zn 0.684477 0.493786 0.137220 Zn 0.493792 0.137234 0.684485 Zn 0.493861 0.318151 0.863554 Zn 0.863538 0.493858 0.318125 Zn 0.863555 0.318144 0.493872 Zn 0.318126 0.493858 0.863563 Zn 0.493872 0.863550 0.318134 #End of data_n # Attachment 'mer_F.cif' data_24 _database_code_depnum_ccdc_archive 'CCDC 856340' _chemical_formula_sum mer_F _cell_length_a 21.244636 _cell_length_b 21.246078 _cell_length_c 21.541274 _cell_angle_alpha 101.396364 _cell_angle_beta 101.393283 _cell_angle_gamma 127.489065 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.835864 0.272008 0.692859 H 0.092381 0.446472 0.927349 H 0.233931 0.347603 0.220453 H 0.063237 0.294069 0.502718 H 0.787833 0.555955 0.499909 H 0.930746 0.437501 0.214889 H 0.218647 0.713560 0.784623 H 0.706077 0.936885 0.497281 H 0.443959 0.212105 0.500194 H 0.562287 0.069358 0.785329 H 0.286663 0.780932 0.215418 H 0.936764 0.705859 0.497346 H 0.212165 0.444007 0.500132 H 0.068978 0.562567 0.785186 H 0.781071 0.286509 0.215497 H 0.293976 0.063213 0.502720 H 0.556084 0.787892 0.499774 H 0.437636 0.930754 0.214693 H 0.713261 0.219131 0.784571 H 0.119828 0.008212 0.777709 H 0.778181 0.993623 0.116318 H 0.870011 0.652096 0.884846 H 0.652223 0.766289 0.779251 H 0.991826 0.880103 0.222202 H 0.006344 0.221888 0.883712 H 0.348069 0.129820 0.115415 H 0.765979 0.652513 0.779648 H 0.880071 0.991741 0.222136 H 0.221798 0.006531 0.883613 H 0.129871 0.348033 0.115279 H 0.347630 0.233828 0.220638 H 0.008213 0.119918 0.777909 H 0.993594 0.778134 0.116296 H 0.651908 0.870282 0.884567 H 0.521559 0.164986 0.072849 H 0.911188 0.837590 0.356188 H 0.482356 0.556042 0.644199 H 0.553553 0.907632 0.072675 H 0.834454 0.478911 0.927224 H 0.162311 0.088612 0.643745 H 0.443993 0.517524 0.356001 H 0.907344 0.553979 0.072725 H 0.478458 0.834955 0.927188 H 0.088773 0.162362 0.643931 H 0.517518 0.443822 0.355904 H 0.446364 0.092330 0.927316 H 0.165104 0.521581 0.072805 H 0.837691 0.911341 0.356300 H 0.556135 0.482561 0.643959 H 0.581728 0.142757 0.305966 H 0.166067 0.853178 0.437918 H 0.415413 0.727673 0.563270 H 0.728081 0.164155 0.307004 H 0.856980 0.418156 0.693962 H 0.146798 0.833973 0.562071 H 0.272291 0.584511 0.436560 H 0.164168 0.728058 0.307257 H 0.418134 0.857365 0.693931 H 0.834093 0.146717 0.562098 H 0.584661 0.272321 0.436697 H 0.271819 0.835868 0.693047 H 0.142968 0.581904 0.306237 H 0.853311 0.165939 0.437907 H 0.727680 0.415400 0.563476 C 0.861631 0.330258 0.735941 C 0.974236 0.330883 -0.000481 C 0.065767 0.420950 0.964022 C 0.896773 0.168228 0.727313 C 0.741499 0.119833 0.863742 C 0.203041 0.374292 0.223389 C 0.096213 0.301267 0.467583 C 0.830924 0.625379 0.533725 C 0.899324 0.368947 0.191990 C 0.173603 0.705038 0.807816 C 0.698821 0.903877 0.532392 C 0.374541 0.169032 0.466348 C 0.630891 0.100832 0.808129 C 0.295205 0.826080 0.192334 C 0.903762 0.698683 0.532459 C 0.169048 0.374580 0.466291 C 0.100369 0.631114 0.808104 C 0.826140 0.295045 0.192340 C 0.301204 0.096202 0.467614 C 0.625496 0.831000 0.533666 C 0.369061 0.899265 0.191917 C 0.704764 0.174008 0.807685 C 0.144636 0.975370 0.774983 C 0.805721 0.025654 0.173268 C 0.847524 0.625493 0.828031 C 0.625476 0.797118 0.776367 C 0.024666 0.855309 0.224925 C 0.974294 0.194302 0.826754 C 0.374684 0.152310 0.172210 C 0.796888 0.625836 0.776697 C 0.855329 0.024645 0.224917 C 0.194237 0.974413 0.826676 C 0.152385 0.374626 0.172081 C 0.374368 0.202987 0.223548 C 0.975351 0.144712 0.775100 C 0.025673 0.805717 0.173237 C 0.625226 0.847798 0.827767 C 0.258450 0.880181 0.136254 C 0.261255 0.119723 0.381662 C 0.738790 0.880388 0.618380 C 0.880284 0.258422 0.136206 C 0.119429 0.741688 0.863919 C 0.880103 0.738711 0.618319 C 0.119784 0.261250 0.381659 C 0.441748 0.168671 0.271607 C 0.103346 0.831881 0.272625 C 0.558060 0.831442 0.728398 C 0.831834 0.103265 0.272694 C 0.831265 0.558496 0.728609 C 0.168132 0.896732 0.727310 C 0.168710 0.441649 0.271533 C 0.458008 0.101581 0.035802 C 0.938599 0.902288 0.359141 C 0.544530 0.580953 0.642089 C 0.579071 0.934215 0.035978 C 0.898068 0.542300 0.964259 C 0.097682 0.061344 0.640906 C 0.419084 0.455299 0.357962 C 0.934067 0.579286 0.036018 C 0.542052 0.898354 0.964222 C 0.061418 0.097654 0.640937 C 0.455348 0.419003 0.357956 C 0.420938 0.065757 0.964045 C 0.101670 0.457998 0.035783 C 0.902341 0.938617 0.359170 C 0.580883 0.544733 0.641976 C 0.331035 0.973979 -0.000509 C 0.033092 0.033027 0.366902 C 0.668577 0.668863 0.636528 C 0.669023 0.025937 0.000527 C 0.025777 0.669133 0.000482 C 0.966958 0.966919 0.633178 C 0.331233 0.331188 0.363414 C 0.597683 0.126407 0.263435 C 0.140349 0.870712 0.470155 C 0.400768 0.669726 0.530464 C 0.669774 0.138349 0.263974 C 0.873456 0.402290 0.736484 C 0.129274 0.859650 0.529798 C 0.330240 0.599184 0.469362 C 0.138395 0.669785 0.264197 C 0.402249 0.873679 0.736533 C 0.859791 0.129206 0.529833 C 0.599299 0.330281 0.469518 C 0.330164 0.861701 0.736062 C 0.126495 0.597713 0.263665 C 0.870848 0.140262 0.470179 C 0.669776 0.400784 0.530668 C 0.581226 0.080043 0.157809 C 0.920027 0.418863 0.842114 C 0.081266 0.918712 0.499961 C 0.419079 0.580921 0.499948 C 0.418817 0.920046 0.842193 C 0.079923 0.581151 0.158041 C 0.918878 0.081225 0.500029 C 0.580956 0.419055 0.500073 N 0.891670 0.341605 0.804436 N 0.983705 0.338969 0.940995 N 0.923177 0.208819 0.795259 N 0.775531 0.185495 0.843498 N 0.344612 0.933631 0.155786 N 0.228755 0.064955 0.412781 N 0.652063 0.816684 0.589351 N 0.814648 0.224308 0.156446 N 0.065943 0.655480 0.844211 N 0.934927 0.771162 0.587244 N 0.183420 0.347984 0.410631 N 0.224412 0.814555 0.156517 N 0.655344 0.066454 0.844221 N 0.771258 0.935126 0.587241 N 0.348004 0.183395 0.410688 N 0.185131 0.775788 0.843735 N 0.933733 0.344585 0.155835 N 0.065009 0.228788 0.412780 N 0.816490 0.651967 0.589353 N 0.418103 0.130352 0.203845 N 0.075164 0.871885 0.288760 N 0.582151 0.787230 0.712541 N 0.791201 0.076790 0.204750 N 0.869487 0.582083 0.796352 N 0.128097 0.924870 0.711152 N 0.212907 0.417525 0.287264 N 0.076842 0.791237 0.204677 N 0.581787 0.869744 0.796177 N 0.924943 0.128186 0.711236 N 0.417641 0.212881 0.287396 N 0.208765 0.923261 0.795257 N 0.130432 0.418030 0.203784 N 0.871881 0.075108 0.288783 N 0.787063 0.582609 0.712826 N 0.399518 0.042180 0.058281 N 0.022703 0.963372 0.363933 N 0.601476 0.661013 0.638797 N 0.661004 0.016349 0.059041 N 0.957477 0.600648 0.941725 N 0.036564 0.977242 0.636099 N 0.339031 0.398287 0.361259 N 0.016288 0.661131 0.059009 N 0.600514 0.957767 0.941749 N 0.977338 0.036568 0.636181 N 0.398312 0.338957 0.361249 N 0.339049 0.983594 0.940997 N 0.042412 0.399469 0.058306 N 0.963472 0.022698 0.363943 N 0.660898 0.601809 0.638629 N 0.540867 0.088465 0.194559 N 0.109323 0.909154 0.451579 N 0.457793 0.657273 0.549486 N 0.658519 0.108443 0.195482 N 0.911462 0.459150 0.805362 N 0.090800 0.890684 0.548345 N 0.342737 0.542175 0.450376 N 0.108365 0.658475 0.195716 N 0.459128 0.911641 0.805394 N 0.890831 0.090793 0.548402 N 0.542265 0.342743 0.450502 N 0.341477 0.891590 0.804582 N 0.088447 0.540841 0.194779 N 0.909307 0.109231 0.451647 N 0.657256 0.457779 0.549681 F 0.788912 0.107569 0.899165 F 0.846569 0.168393 0.678723 F 0.903185 0.260417 -0.000697 F 0.260758 0.902672 -0.000807 F 0.106361 0.106278 0.372429 F 0.736780 0.737293 0.632232 F 0.739403 0.097156 0.000806 F 0.096950 0.739433 0.000677 F 0.893641 0.893650 0.627582 F 0.262927 0.262894 0.367741 F 0.487446 0.164312 0.320317 F 0.153610 0.831786 0.321210 F 0.512305 0.835827 0.679780 F 0.831691 0.153513 0.321273 F 0.835711 0.512832 0.679945 F 0.168264 0.846450 0.678740 F 0.164332 0.487323 0.320280 F 0.211067 0.892404 0.100758 F 0.211473 0.110650 0.325832 F 0.788628 0.889540 0.674259 F 0.892548 0.211060 0.100724 F 0.107231 0.789114 0.899489 F 0.889060 0.788502 0.674103 F 0.110713 0.211425 0.325832 F 0.546999 0.045703 0.088833 F 0.954422 0.453183 0.911089 F 0.046385 0.953612 0.499960 F 0.453951 0.546025 0.499979 F 0.453130 0.954467 0.911161 F 0.045405 0.546822 0.089046 F 0.953747 0.046346 0.500035 F 0.546044 0.453914 0.500051 Zn 0.892357 0.266758 0.845762 Zn 0.424247 0.047716 0.153180 Zn 0.109930 0.953167 0.379005 Zn 0.575456 0.732520 0.623483 Zn 0.733341 0.107633 0.154248 Zn 0.951907 0.575614 0.846804 Zn 0.046708 0.889995 0.620895 Zn 0.267584 0.424445 0.376458 Zn 0.107591 0.733194 0.154234 Zn 0.575726 0.952399 0.846885 Zn 0.890141 0.046824 0.621024 Zn 0.424568 0.267601 0.376572 Zn 0.266592 0.892353 0.845748 Zn 0.047822 0.424270 0.153228 Zn 0.953291 0.109932 0.378987 Zn 0.732316 0.575520 0.623559 #End of data_n # Attachment 'mer_meth.cif' data_25 _database_code_depnum_ccdc_archive 'CCDC 856341' _chemical_formula_sum mer_meth _cell_length_a 21.897523 _cell_length_b 21.762600 _cell_length_c 21.806471 _cell_angle_alpha 100.201532 _cell_angle_beta 100.859998 _cell_angle_gamma 129.967967 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.855649 0.117706 0.866731 H 0.751992 0.005923 0.838775 H 0.773797 0.124047 0.707555 H 0.775439 0.063893 0.640201 H 0.830263 0.175683 0.655630 H 0.846601 0.213201 0.973821 H 0.842257 0.288028 -0.042357 H 0.882705 0.302214 0.044573 H 0.145785 0.045523 0.272045 H 0.196751 0.009090 0.255214 H 0.461809 0.973087 0.059158 H 0.564082 0.016827 0.058132 H 0.535701 0.079045 0.056102 H 0.164247 0.866021 0.442019 H 0.893200 0.825286 0.295134 H 0.734632 0.955623 0.117904 H 0.923171 0.425916 0.195154 H 0.078938 0.283182 0.501201 H 0.260570 0.382327 0.215652 H 0.114944 0.413068 0.930754 H 0.824630 0.271467 0.699025 H 0.585700 0.149360 0.302013 H 0.286477 0.587009 0.438074 H 0.146832 0.844635 0.561686 H 0.175360 0.728521 0.300972 H 0.414344 0.850644 0.698034 H 0.713560 0.413004 0.561892 H 0.853192 0.155358 0.438327 H 0.479780 0.182261 0.073159 H 0.419618 0.493702 0.306504 H 0.175053 0.101708 0.705676 H 0.885063 0.586926 0.069253 H 0.520249 0.817733 0.926863 H 0.580401 0.506308 0.693518 H 0.824959 0.898283 0.294337 H 0.157902 0.038631 0.782576 H 0.378720 0.161108 0.116854 H 0.045671 0.261685 0.880364 H 0.739441 0.617674 0.784358 H 0.842127 0.961361 0.217442 H 0.621302 0.838895 0.883150 H 0.954342 0.738320 0.119633 H 0.768531 0.565461 0.501897 H 0.271930 0.776983 0.206897 H 0.575302 0.072234 0.795949 H 0.921077 0.716817 0.498800 H 0.231491 0.434533 0.498097 H 0.728064 0.222996 0.793099 H 0.424700 0.927728 0.204081 H 0.228310 0.726888 0.801875 H 0.428042 0.238829 0.501402 H 0.723084 0.913363 0.495048 H 0.076828 0.574080 0.804832 H 0.771695 0.273104 0.198127 H 0.571973 0.761152 0.498598 H 0.276931 0.086627 0.504957 H 0.844843 0.622229 0.885935 H 0.956234 0.840653 0.220221 H 0.616005 0.733433 0.781860 H 0.265403 0.044380 0.882094 H 0.155165 0.377776 0.114075 H 0.043779 0.159347 0.779786 H 0.384000 0.266557 0.218136 H 0.507202 0.574374 0.690922 H 0.818228 0.510153 0.927430 H 0.588355 0.886651 0.069052 H 0.106816 0.174702 0.704874 H 0.492819 0.425639 0.309074 H 0.181772 0.489835 0.072578 H 0.411692 0.113365 0.930967 H 0.421733 0.718494 0.563766 H 0.839398 0.409269 0.702701 H 0.721791 0.164627 0.300675 H 0.835774 0.133979 0.557990 H 0.578306 0.281529 0.436199 H 0.160593 0.590716 0.297300 H 0.278240 0.835367 0.699354 H 0.038926 0.477579 0.938559 H 0.078237 0.021602 0.547574 H 0.480239 0.536638 0.453334 H 0.464355 0.920953 0.943920 H 0.961100 0.522419 0.061421 H 0.921769 0.978378 0.452427 H 0.519739 0.463316 0.546679 H 1.004279 0.534103 0.941954 H 0.025293 0.967846 0.455161 H 0.513447 0.568944 0.544722 H 0.435912 0.983117 0.941910 H -0.004258 0.465899 0.058043 H 0.974719 0.032128 0.544837 H 0.486532 0.431016 0.455288 H 0.938137 0.429379 0.946846 H 0.971995 0.911578 0.505739 H 0.407398 0.464343 0.487931 H 0.538211 0.026909 0.940885 H 0.061888 0.570625 0.053147 H 0.028017 0.088398 0.494259 H 0.592572 0.535618 0.512082 H 0.803250 0.990881 0.744788 H 0.009196 0.751688 0.830060 H 0.990814 0.248310 0.169970 H 0.750976 0.881674 0.736395 H 0.077223 0.795733 0.917157 H 0.878166 0.144362 0.135394 H 0.854240 0.954479 0.727957 H 0.249061 0.118317 0.263619 H 0.922796 0.204257 0.082866 H 0.121845 0.855642 0.864630 H 0.225269 0.835725 0.963577 H 0.216582 0.208607 0.343004 H 0.826467 0.866871 0.592752 H 0.117284 0.697760 0.955423 H 0.774745 0.164267 0.036423 H 0.783412 0.791378 0.656965 H 0.173548 0.133114 0.407243 H 0.320042 0.856445 -0.027579 H 0.305008 0.264372 0.423205 H 0.863121 0.877243 0.525746 H 0.157758 0.711983 0.042355 H 0.679988 0.143561 0.027594 H 0.694999 0.735558 0.576737 H 0.136897 0.122755 0.474253 H 0.303956 0.881361 0.048023 H 0.247216 0.297121 0.409389 H 0.873241 0.823804 0.575323 H 0.153386 0.786787 0.026159 H 0.696068 0.118643 0.951986 H 0.752831 0.702856 0.590634 H 0.126774 0.176187 0.424675 H 0.516509 0.172246 0.344820 H 0.172684 0.517990 0.344613 H 0.175479 0.827393 0.655891 H 0.169744 0.824314 0.344372 H 0.483508 0.827753 0.655190 H 0.827311 0.481984 0.655393 H 0.824515 0.172566 0.344123 H 0.417602 0.129908 0.354704 H 0.062442 0.419555 0.287064 H 0.128165 0.771526 0.709632 H 0.224572 0.936099 0.359798 H 0.582417 0.870093 0.645298 H 0.937555 0.580418 0.712938 H 0.871816 0.228434 0.290377 H 0.414659 0.062676 0.289434 H 0.124533 0.415439 0.350869 H 0.065070 0.772099 0.643366 H 0.226210 0.875940 0.292446 H 0.585357 0.937317 0.710574 H 0.875476 0.584543 0.649130 H 0.934924 0.227885 0.356647 H 0.248049 0.994095 0.161217 H 0.010158 0.183381 0.253408 H 0.989818 0.816562 0.746601 H 0.199843 0.917488 0.076856 H 0.123186 0.250078 0.266498 H 0.936918 0.849603 0.718120 H 0.144394 0.882323 0.133286 H 0.800187 0.082522 0.923147 H 0.876789 0.749913 0.733484 H 0.063129 0.150405 0.281884 C 0.790664 0.075760 0.869238 C 0.814584 0.129402 0.680598 C 0.881459 0.283177 -0.006784 C 0.210367 0.067391 0.283600 C 0.531602 0.034129 0.077409 C 0.572815 0.075064 0.152988 C 0.137210 0.880920 0.472268 C 0.926986 0.894246 0.316286 C 0.258859 0.101198 0.358422 C 0.774756 -0.001017 0.172226 C 0.898116 0.360390 0.183765 C 0.102833 0.293675 0.460353 C 0.220812 0.396410 0.218718 C 0.744153 0.100713 0.843519 C 0.895036 0.159719 0.730151 C 0.080406 0.398805 0.964861 C 0.971767 0.338447 -0.003705 C 0.857319 0.330901 0.742669 C 0.596393 0.129505 0.258536 C 0.340573 0.597192 0.468673 C 0.127935 0.869649 0.531672 C 0.142679 0.669087 0.257330 C 0.403638 0.870494 0.741500 C 0.659450 0.402812 0.531310 C 0.872088 0.130347 0.468335 C 0.342009 0.971741 -0.000699 C 0.334600 0.336564 0.359029 C 0.965844 0.964147 0.626751 C 0.028232 0.661538 0.003707 C 0.658014 0.028256 0.000708 C 0.665415 0.663420 0.640961 C 0.034166 0.035841 0.373251 C 0.431338 0.113750 0.036584 C 0.402048 0.440193 0.321315 C 0.106965 0.069472 0.683787 C 0.919598 0.601184 0.035146 C 0.568690 0.886255 0.963430 C 0.597968 0.559814 0.678691 C 0.893050 0.930513 0.316219 C 0.428107 0.162353 0.267052 C 0.158906 0.428475 0.264590 C 0.162122 0.892602 0.732284 C 0.104973 0.840277 0.269847 C 0.571907 0.837645 0.732951 C 0.841098 0.571515 0.735415 C 0.837885 0.107378 0.267729 C 0.255875 0.899291 0.156484 C 0.101719 0.260431 0.358738 C 0.898293 0.739555 0.641263 C 0.172357 0.998416 0.778429 C 0.395557 0.174661 0.171493 C 1.003029 0.222309 0.825834 C 0.779196 0.603590 0.781288 C 0.827671 0.001577 0.221575 C 0.604462 0.825343 0.828508 C -0.003019 0.777691 0.174164 C 0.822414 0.632217 0.541170 C 0.284105 0.828345 0.191645 C 0.640897 0.097762 0.809871 C 0.897183 0.706317 0.539648 C 0.177604 0.367772 0.458828 C 0.715899 0.171645 0.808361 C 0.359114 0.902219 0.190146 C 0.175958 0.714424 0.814702 C 0.362623 0.182735 0.461121 C 0.711431 0.891864 0.537153 C 0.101883 0.639607 0.816232 C 0.824048 0.285571 0.185302 C 0.637391 0.817249 0.538886 C 0.288581 0.108123 0.462853 C 0.830666 0.605236 0.831220 C -0.002207 0.827998 0.224047 C 0.602509 0.773853 0.778645 C 0.225277 1.001011 0.827777 C 0.169338 0.394766 0.168790 C 1.002218 0.171999 0.775955 C 0.397499 0.226140 0.221354 C 0.741157 0.898784 0.641581 C 0.103426 0.742836 0.844149 C 0.896586 0.257165 0.155862 C 0.561820 0.593936 0.677766 C 0.886229 0.563310 0.964591 C 0.602576 0.920426 0.034085 C 0.073024 0.105744 0.683720 C 0.438207 0.406069 0.322234 C 0.113772 0.436680 0.035415 C 0.397455 0.079581 0.965929 C 0.408127 0.662895 0.531255 C 0.865010 0.399738 0.744404 C 0.664337 0.137299 0.257815 C 0.862811 0.119073 0.527738 C 0.591898 0.337114 0.468724 C 0.134987 0.600257 0.255597 C 0.335693 0.862698 0.742214 C 0.933452 0.426945 0.847488 C 0.076403 0.923640 0.502167 C 0.423477 0.574527 0.497836 C 0.427204 0.924928 0.847045 C 0.066558 0.573054 0.152510 C 0.923614 0.076347 0.497838 C 0.576518 0.425451 0.502168 C 0.981991 0.469468 0.922627 C 0.036293 0.958648 0.502923 C 0.458223 0.534134 0.495745 C 0.468424 0.965862 0.922620 C 0.018033 0.530533 0.077368 C 0.963721 0.041333 0.497077 C 0.541752 0.465822 0.504266 C 0.789650 0.932592 0.716402 C 0.076943 0.789184 0.865047 C 0.923072 0.210817 0.134977 C 0.295628 0.881994 -0.003702 C 0.272938 0.273739 0.385432 C 0.877746 0.878160 0.578088 C 0.118538 0.716814 0.006779 C 0.704390 0.118005 0.003710 C 0.727078 0.726230 0.614546 C 0.122269 0.121832 0.421913 C 0.445453 0.130472 0.316659 C 0.128351 0.446643 0.314391 C 0.131359 0.811903 0.682586 C 0.185423 0.870591 0.319401 C 0.554563 0.869524 0.683342 C 0.871647 0.553337 0.685614 C 0.868630 0.188060 0.317422 C 0.209372 0.924254 0.130764 C 0.073544 0.208756 0.286436 C 0.926459 0.791227 0.713563 N 0.104360 0.915182 0.453668 N 0.016332 0.961099 0.352021 N 0.065691 0.866731 0.284442 N 0.223437 0.057158 0.397987 N 0.780806 0.173115 0.829730 N 0.935408 0.214495 0.796381 N 0.990396 0.336642 0.940433 N 0.900804 0.348434 0.808216 N 0.538542 0.090057 0.191929 N 0.350644 0.541357 0.447698 N 0.089302 0.896808 0.550439 N 0.099203 0.651560 0.191784 N 0.461477 0.909939 0.808107 N 0.649364 0.458631 0.552296 N 0.910718 0.103184 0.449575 N 0.395657 0.045061 0.057405 N 0.336507 0.395978 0.344801 N 0.038907 0.979856 0.647936 N 0.009608 0.663347 0.059571 N 0.604370 0.954935 0.942606 N 0.663507 0.604009 0.655200 N 0.961107 0.020134 0.352067 N 0.415618 0.135194 0.200881 N 0.214153 0.418146 0.279027 N 0.133257 0.930251 0.718138 N 0.064602 0.785504 0.203617 N 0.584405 0.864814 0.799121 N 0.785851 0.581844 0.720978 N 0.866758 0.069736 0.281872 N 0.340686 0.946412 0.167645 N 0.176501 0.346228 0.394560 N 0.944475 0.773713 0.602853 N 0.219208 0.826886 0.170268 N 0.659343 0.053586 0.832368 N 0.823516 0.653755 0.605439 N 0.055537 0.226279 0.397149 N 0.656669 0.821966 0.604898 N 0.056713 0.658173 0.835173 N 0.823475 0.220769 0.167634 N 0.776578 0.942827 0.602018 N 0.343347 0.178016 0.395105 N 0.943294 0.341827 0.164829 N 0.176537 0.779230 0.832381 N 0.581493 0.781667 0.718466 N 0.868935 0.584271 0.801692 N 0.781166 0.065686 0.201905 N 0.934319 0.133263 0.715558 N 0.418507 0.218320 0.281534 N 0.131070 0.415725 0.198315 N 0.218853 0.934300 0.798104 N 0.604771 0.659643 0.653811 N 0.955385 0.602289 0.944898 N 0.659391 0.010398 0.057467 N 0.983680 0.038892 0.647985 N 0.395248 0.340355 0.346180 N 0.044614 0.397698 0.055104 N 0.340644 0.989610 0.942543 N 0.460596 0.648267 0.549630 N 0.913262 0.460462 0.810942 N 0.649125 0.102629 0.190693 N 0.895656 0.084804 0.546339 N 0.539413 0.351725 0.450364 N 0.086745 0.539534 0.189053 N 0.350900 0.897376 0.809334 Zn 0.099822 0.947363 0.373207 Zn 0.904630 0.271428 0.843307 Zn 0.425640 0.056737 0.154498 Zn 0.272902 0.428615 0.366847 Zn 0.054389 0.897682 0.628912 Zn 0.095378 0.728570 0.156693 Zn 0.574393 0.943267 0.845515 Zn 0.727108 0.571366 0.633151 Zn 0.945631 0.102319 0.371101 Zn 0.572870 0.724365 0.631280 Zn 0.946809 0.573845 0.848547 Zn 0.724146 0.097025 0.154605 Zn 0.900195 0.052621 0.626804 Zn 0.427133 0.275619 0.368718 Zn 0.053198 0.426157 0.151457 Zn 0.275875 0.902978 0.845422 #End of data_n # Attachment 'mmt_F.cif' data_26 _database_code_depnum_ccdc_archive 'CCDC 856342' _chemical_formula_sum mmt_F _cell_length_a 9.333165 _cell_length_b 15.046815 _cell_length_c 16.666030 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.246071 0.631104 0.388139 H 0.753913 0.368900 0.388138 H 0.746087 0.868899 0.611860 H 0.167000 0.553929 0.242310 H 0.833007 0.446072 0.242312 H 0.667002 0.946071 0.757686 H 0.005406 0.128303 0.652873 H 0.994595 0.871695 0.652874 H 0.505405 0.371695 0.347127 H 0.785509 0.054453 0.560803 H 0.214490 0.945547 0.560801 H 0.285509 0.445546 0.439199 H 0.625161 0.612605 0.917484 H 0.374841 0.387405 0.917485 H 0.125158 0.887396 0.082513 H 0.383305 0.537085 -0.001246 H 0.616702 0.462927 -0.001245 H 0.883300 0.962913 1.001242 H 0.559932 0.084795 0.555526 H 0.440065 0.915208 0.555527 H 0.059934 0.415209 0.444471 H 0.908880 0.425133 0.918395 H 0.091143 0.574847 0.918388 H 0.408859 0.074844 0.081607 H 0.591121 0.925130 0.081597 H 0.940074 0.584796 0.444474 H 0.116697 0.037082 1.001243 H 0.874838 0.112601 0.082516 H 0.714493 0.554454 0.439200 H 0.494594 0.628304 0.347128 H 0.333006 0.053930 0.757687 H 0.253928 0.131106 0.611861 C 0.931675 0.229361 0.489647 C 0.068323 0.770636 0.489644 C 0.431676 0.270635 0.510356 C 0.959631 0.150570 0.595409 C 0.040368 0.849428 0.595409 C 0.459632 0.349428 0.404591 C 0.848033 0.115434 0.550673 C 0.151965 0.884565 0.550672 C 0.348035 0.384565 0.449326 C 0.399056 0.749434 0.992460 C 0.600953 0.250576 0.992462 C 0.899053 0.750560 0.007539 C 0.532957 0.643030 0.948557 C 0.467049 0.356979 0.948558 C 0.032953 0.856969 0.051441 C 0.415715 0.606560 0.988076 C 0.584291 0.393451 0.988077 C 0.915707 0.893437 0.011921 C 0.500006 -0.000004 0.382121 C 0.532362 0.041254 0.504854 C 0.467637 0.958746 0.504854 C 0.032363 0.458746 0.495145 C -0.000013 0.500013 0.090387 C 0.954542 0.463589 0.968452 C 0.045538 0.536368 0.968447 C 0.454470 0.036367 0.031550 C 0.242500 0.761860 0.236371 C 0.757503 0.238141 0.236372 C 0.742502 0.738139 0.763626 C 0.200199 0.622344 0.255915 C 0.799806 0.377657 0.255917 C 0.700192 0.877653 0.744080 C 0.240593 0.660531 0.327749 C 0.759407 0.339470 0.327750 C 0.740581 0.839465 0.672246 C 0.259407 0.160533 0.672251 C 0.299805 0.122345 0.744085 C 0.257502 0.261861 0.763628 C 0.545463 0.963588 0.031542 C 0.500022 0.000020 0.909610 C 0.967639 0.541255 0.495147 C -0.000004 0.499995 0.617877 C 0.084288 0.106558 0.011923 C 0.967044 0.143027 0.051443 C 0.100945 0.249433 0.007541 C 0.651965 0.615434 0.449326 C 0.540367 0.650570 0.404592 C 0.568320 0.729365 0.510356 N 0.013927 0.224684 0.555217 N 0.986072 0.775313 0.555215 N 0.513927 0.275314 0.444785 N 0.828375 0.167895 0.482433 N 0.171623 0.832105 0.482432 N 0.328377 0.332104 0.517568 N 0.520792 0.735172 0.951844 N 0.479214 0.264834 0.951845 N 0.020790 0.764826 0.048154 N 0.331169 0.676028 0.016258 N 0.668842 0.323983 0.016259 N 0.831161 0.823965 0.983741 N 0.553887 0.067723 0.425500 N 0.446120 0.932275 0.425501 N 0.053881 0.432273 0.574497 N 0.926200 0.440467 0.047988 N 0.073807 0.559535 0.047980 N 0.426203 0.059541 0.952018 N 0.201549 0.688021 0.197307 N 0.798457 0.311980 0.197309 N 0.701551 0.811979 0.802690 N 0.268653 0.750736 0.314952 N 0.731346 0.249266 0.314953 N 0.768647 0.749261 0.685045 N 0.231346 0.250737 0.685048 N 0.298456 0.188023 0.802693 N 0.573806 0.940469 0.952006 N 0.946115 0.567723 0.574500 N 0.168835 0.176028 0.983742 N 0.979210 0.235171 0.048155 N 0.671621 0.667896 0.517567 N 0.486070 0.724684 0.444785 F 0.254420 0.839734 0.199100 F 0.745585 0.160268 0.199102 F 0.754420 0.660267 0.800899 F -0.000036 0.500034 0.170777 F 0.500015 -0.000011 0.302814 F 0.347779 0.830165 0.008880 F 0.652226 0.169844 0.008881 F 0.847783 0.669828 0.991121 F 0.952621 0.291443 0.433817 F 0.047382 0.708556 0.433813 F 0.452621 0.208553 0.566188 F 0.547379 0.791444 0.566187 F 0.152221 0.330163 0.991123 F -0.000009 0.499988 0.697185 F 0.500058 0.000045 0.829219 F 0.245584 0.339735 0.800899 Zn 0.657769 0.182334 0.409530 Zn 0.342232 0.817666 0.409530 Zn 0.157770 0.317666 0.590469 Zn 0.157738 0.673400 0.082944 Zn 0.842264 0.326603 0.082947 Zn 0.657738 0.826602 0.917049 Zn 0.342269 0.173409 0.917057 Zn 0.842231 0.682332 0.590470 #End of data_n # Attachment 'mmt_meth.cif' data_27 _database_code_depnum_ccdc_archive 'CCDC 856343' _chemical_formula_sum mmt_meth _cell_length_a 9.822188 _cell_length_b 15.075346 _cell_length_c 13.632354 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.448541 0.641620 0.770143 H 0.613299 0.662678 0.824619 H 0.601306 0.616557 0.702773 H 1.064112 0.365892 0.744091 H 0.155193 0.331507 0.853101 H 1.010274 0.405947 0.862108 H 0.216997 0.958471 0.740381 H 0.268981 0.070851 0.768276 H 0.093369 0.039920 0.779139 H 0.990221 0.497784 0.672709 H 0.906430 0.579811 0.748244 H 0.967771 0.610126 0.629054 H 0.560807 0.626560 0.108585 H 0.550833 0.582206 0.986353 H 0.411266 0.648310 1.035546 H 0.973970 0.363788 1.125274 H 1.104647 0.294559 1.181345 H 0.950816 0.320461 0.247451 H -0.079657 0.126039 0.618294 H 0.039181 0.181074 0.696691 H 0.099573 0.122906 0.588323 H 0.275774 0.702561 0.492066 H 0.363845 0.786606 0.560248 H 0.423342 0.673277 0.563706 H 0.212926 0.019219 0.131317 H 0.308005 0.853005 0.069742 H 0.521900 0.409079 0.578516 H 0.540941 0.567239 0.469790 H 0.571254 0.925892 0.910288 H 0.931332 0.018973 1.059225 H 0.828957 0.870228 -0.027647 H 0.676090 0.083978 0.111087 H -0.134508 0.431144 0.482258 H 0.750453 0.756519 0.307187 H 0.099468 0.376616 0.379214 H 0.516704 0.803551 0.201743 H 0.440363 0.958383 0.697955 H -0.129510 0.070427 0.896137 H 0.655346 0.915884 0.572072 H -0.314424 0.160685 0.775035 H 1.315860 0.660642 0.224099 H 0.346754 0.415600 0.427149 H 1.130667 0.570075 0.103589 H 0.562651 0.457567 0.301830 H 0.484647 0.303017 0.796773 H 0.901062 0.876209 0.619627 H 0.250502 0.256883 0.691234 H 1.134547 0.931340 0.516414 H 0.326088 0.583718 0.888750 H 0.174531 0.370678 1.026749 H 0.069706 0.519013 -0.060314 H 0.432189 0.425773 0.087729 H 0.459669 0.067473 0.529263 H 0.478742 0.909108 0.420857 H 0.693070 0.352764 0.929285 H 0.787839 0.518877 0.867332 H 0.577590 0.172804 0.434764 H 0.637055 0.286164 0.437970 H 0.725039 0.202172 0.506464 H 0.902030 0.622576 0.409940 H 0.961450 0.681156 0.301869 H 1.081047 0.626196 0.379487 H 0.051016 0.820177 0.751215 H -0.102096 0.794625 -0.181244 H 0.029712 0.863792 -0.126458 H 0.590486 0.147284 -0.036717 H 0.450521 0.081754 0.012763 H 0.440769 0.125801 0.890252 H 0.033424 1.110696 0.369645 H 0.094476 1.079997 0.250505 H 0.010102 -0.001550 0.326245 H 0.908531 0.539932 0.219449 H 0.732942 0.571042 0.230258 H 0.784700 0.458710 0.258335 H -0.007992 0.905997 0.137232 H 0.846686 0.831591 0.145312 H -0.063028 0.865530 0.254773 H 0.398011 0.116391 0.294894 H 0.386292 0.163171 0.173275 H 0.550841 0.141516 0.227553 C 0.602586 0.874308 0.626635 C -0.217090 0.182589 0.807120 C 0.495160 0.895218 0.688888 C -0.123921 0.137757 0.865322 C 0.552291 0.756412 0.712942 C -0.041368 0.269543 0.832550 C 0.223608 -0.007900 0.056586 C 0.272353 0.910133 0.026296 C 0.220696 -0.011746 0.895523 C 0.600482 0.461093 0.579286 C 0.608195 0.539560 0.526797 C 0.786857 0.530901 0.623538 C 0.603749 0.861917 -0.058248 C 0.902336 0.085111 0.086540 C 0.731525 0.834074 -0.028439 C 0.775271 0.118075 0.111371 C 0.586181 0.725580 -0.003674 C 0.926825 0.222417 0.134815 C -0.068790 0.372597 0.492700 C 0.642916 0.756227 0.330076 C 0.045506 0.345243 0.440991 C 0.526691 0.779695 0.277935 C 0.004246 0.247849 0.557030 C 0.466707 0.741802 0.427422 C 0.554230 0.664529 0.754609 C 1.052674 0.347075 0.822906 C 0.199480 0.015569 0.790726 C 0.918953 0.555347 0.671329 C 0.524017 0.640801 1.032732 C 0.992839 0.305042 1.173224 C 0.016500 0.165504 0.618324 C 0.378644 0.725142 0.515445 C 0.622186 0.224802 0.482942 C 0.984765 0.665477 0.380082 C 0.009875 0.805038 -0.174199 C 0.477631 0.140167 -0.033886 C 0.081877 0.055737 0.327477 C 0.802360 0.515673 0.207855 C -0.050980 0.847024 0.175898 C 0.445315 0.164570 0.243330 C 0.534159 0.241629 0.570944 C 0.996789 0.747666 0.441667 C 0.474367 0.279410 0.720471 C 0.955285 0.844869 0.557914 C 0.358053 0.256243 0.668334 C 1.069441 0.872459 0.506217 C 0.075795 0.722407 0.864276 C 0.416129 0.225206 1.002359 C 0.226950 0.617854 0.888126 C 0.271577 0.334154 1.026974 C 0.099591 0.585052 0.912571 C 0.399583 0.361732 1.056496 C 0.213979 0.031085 0.375247 C 0.392517 0.039730 0.472232 C 0.400151 0.961148 0.419939 C 0.781044 0.488112 0.103203 C 0.729002 0.409898 0.972650 C 0.777613 0.491806 0.942164 C 1.042977 0.769488 0.166219 C 0.448129 0.256290 0.285433 C 1.125295 0.637556 0.134054 C 0.507011 0.394654 0.310381 C 1.218562 0.682538 0.191983 C 0.399148 0.374059 0.372332 N 0.638189 0.786448 0.642338 N 0.835425 0.266091 0.787358 N 0.463189 0.820034 0.742535 N -0.013242 0.193066 0.881484 N 0.190990 0.040800 0.973564 N 0.270337 0.908240 0.924755 N 0.714028 0.455314 0.639945 N 0.725193 0.583871 0.555818 N 0.512495 0.792898 0.956441 N 0.998647 0.151520 1.100360 N 0.720551 0.747566 0.005853 N 0.790863 0.205425 0.141166 N -0.093714 0.311184 0.566285 N 0.604542 0.732895 0.424246 N 0.090573 0.266620 0.481950 N 0.415870 0.770265 0.340173 N 0.585139 0.269899 0.658227 N 0.910491 0.766202 0.516841 N 0.396290 0.232957 0.574140 N 1.094506 0.811162 0.432502 N 0.211759 0.705266 0.858335 N 0.281891 0.247560 0.993001 N 0.003656 0.651618 -0.101393 N 0.490310 0.292441 0.041980 N 0.275662 0.084027 0.442959 N 0.286711 0.955394 0.359127 N 0.731359 0.408060 0.074181 N 0.810541 0.540595 0.025076 N 1.014678 0.692898 0.117609 N 0.538114 0.319559 0.256319 N 0.166196 0.766186 0.211311 N 0.362368 0.286482 0.356026 Zn 0.350791 0.801074 0.861956 Zn 0.126718 0.164682 0.982514 Zn 0.766129 0.329886 0.670915 Zn 0.729361 0.714659 0.538808 Zn 0.271370 0.214739 0.459668 Zn 0.234658 0.830152 0.327854 Zn 0.875370 0.664393 0.016350 Zn 0.651268 0.300765 0.137228 #End of data_n # Attachment 'neb_F.cif' data_28 _database_code_depnum_ccdc_archive 'CCDC 856344' _chemical_formula_sum neb_F _cell_length_a 10.381391 _cell_length_b 12.368140 _cell_length_c 14.764275 _cell_angle_alpha 43.318660 _cell_angle_beta 55.592979 _cell_angle_gamma 79.164191 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.945401 0.773479 0.654383 H 0.760780 0.731443 0.590218 H 0.825751 0.581908 0.090984 H 0.061244 0.847867 0.936827 H 0.848121 0.058356 0.150584 H 0.098619 0.318014 0.396079 H 0.308685 0.098862 0.193134 H 0.580902 0.821390 0.500254 H 0.750850 0.161574 0.667490 H 0.153839 0.750382 0.426144 H 0.727649 0.781119 0.914519 H 0.327477 0.651875 0.523996 H 0.664812 0.326666 0.479132 H 0.772275 0.956761 0.623225 H 0.622233 0.588778 0.480766 H 0.597999 0.623916 0.296488 C 0.877483 0.658559 0.710210 C 0.784502 0.636243 0.681304 C 0.780210 0.391567 0.874876 C 0.957407 0.667540 0.969683 C 0.074280 0.797690 0.895225 C 0.196537 0.767884 0.742993 C 0.773241 0.190073 0.291313 C 0.959726 0.508619 0.481141 C 0.508132 0.959803 0.058110 C 0.799503 0.070176 0.230233 C 0.019711 0.358431 0.448436 C 0.352196 0.020025 0.179589 C 0.668228 0.952408 0.404151 C 0.846945 0.282926 0.581113 C 0.276826 0.846456 0.295632 C 0.389883 0.780669 0.954190 C 0.296764 0.377808 0.859323 C 0.373855 0.294596 0.469729 C 0.633253 0.798271 0.896094 C 0.349132 0.563874 0.617692 C 0.572079 0.348312 0.458022 C 0.656609 0.885944 0.751800 C 0.495229 0.535863 0.594664 C 0.541386 0.495413 0.366556 N 0.038163 0.648314 0.870285 N 0.874164 0.500014 0.834941 N 0.722348 0.463071 0.788372 N 0.228869 0.861101 0.749291 N 0.866083 0.223827 0.158064 N 0.091795 0.503896 0.385160 N 0.501442 0.092620 0.025877 N 0.460318 0.731071 0.026087 N 0.221733 0.461167 0.789198 N 0.463435 0.219465 0.523748 N 0.498911 0.873933 0.790713 N 0.459981 0.416022 0.751325 N 0.413706 0.459213 0.374665 N 0.651005 0.031678 0.442957 N 0.808953 0.380984 0.602238 N 0.378359 0.808251 0.215322 F 0.313957 0.794194 0.616670 F 0.746441 0.224443 0.991757 F 0.223371 0.740227 0.039667 F 0.214054 0.265907 0.024603 F 0.254054 0.210655 0.508341 F 0.802057 0.306058 0.274618 F 0.976846 0.633983 0.456084 F 0.637288 0.977084 0.941476 Zn 0.995891 0.456344 0.916515 Zn 0.457452 0.991541 0.629215 Zn 0.621261 0.334975 0.794257 Zn 0.331286 0.623949 0.253573 #End of data_n # Attachment 'neb_meth.cif' data_29 _database_code_depnum_ccdc_archive 'CCDC 856345' _chemical_formula_sum neb_meth _cell_length_a 10.520611 _cell_length_b 12.449993 _cell_length_c 14.562711 _cell_angle_alpha 44.742539 _cell_angle_beta 56.998369 _cell_angle_gamma 77.827998 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.664612 0.428876 0.237024 H 0.434843 0.663235 0.664054 H 0.578291 1.011888 0.818761 H 0.790025 0.082160 0.049552 H 0.091307 0.797964 0.085413 H 0.163471 0.239706 0.152420 H 0.748742 0.069707 0.792735 H 0.062123 0.753089 0.389929 H 0.864405 0.447178 0.186699 H 0.659789 0.863815 0.922013 H 0.860939 0.653990 0.563736 H 0.695138 0.321969 0.389463 H 0.406549 0.229659 0.319852 H 0.261795 0.449189 0.004628 H 0.230383 0.955751 -0.002631 H 0.298978 0.375119 0.268043 H 0.373765 0.307848 0.054945 H 0.192325 0.984600 0.875465 H 0.433581 0.551346 0.421043 H 0.546112 0.414923 0.605806 H 0.649793 0.822737 0.701637 H 0.430841 0.231891 0.649169 H 0.227681 0.401986 0.703476 H 0.556807 0.592735 1.019722 H 0.270989 0.766261 0.384278 H 0.765692 0.274690 0.576210 H 0.663622 0.857859 0.486808 H 0.455771 0.071697 0.179479 H 0.069549 0.459810 0.292294 H 0.952745 0.058927 0.186387 H 0.071618 0.953349 0.796155 H 0.865243 0.667825 -0.016104 H 0.596172 0.561383 0.827952 H 0.824092 0.651013 0.826093 H 0.986358 0.195258 0.942505 H 0.928016 0.209778 0.838986 H 0.318063 0.680434 0.602017 H 0.444169 0.858696 0.496994 H 0.198038 0.170724 0.464625 H 1.016928 0.580580 0.588225 C 0.633471 0.977032 0.880835 C 0.975407 0.634190 0.510756 C 0.743168 0.362484 0.276533 C 0.311021 0.270272 0.366034 C 0.276764 0.336694 0.037209 C 0.206171 0.894999 -0.024659 C 0.406041 0.446295 0.449967 C 0.442917 0.392648 0.706186 C 0.548090 0.795543 0.805804 C 0.407493 0.290215 0.559702 C 0.287020 0.389876 0.752496 C 0.503942 0.685384 0.961254 C 0.350107 0.313055 0.423506 C 0.314569 0.355574 0.910231 C 0.338372 0.829080 0.935936 C 0.364310 0.854912 0.255525 C 0.853968 0.366992 0.524593 C 0.719343 0.986249 0.399266 C 0.456024 0.006108 0.154565 C 0.004719 0.458756 0.383270 C 0.862546 0.085663 0.249883 C 0.531583 0.958335 0.016267 C 0.956885 0.532751 0.495176 C 0.755151 0.225648 0.296756 C 0.230522 0.750834 0.720988 C 0.095294 0.862282 0.796824 C 0.993519 0.720188 0.889915 C 0.824990 0.335843 0.901406 C 0.686355 0.506110 0.849409 C 0.795681 0.548520 0.851945 C 0.885389 0.198607 0.935251 C 0.363333 0.736644 0.617122 N 0.411005 0.825619 0.167331 N 0.824509 0.412700 0.596324 N 0.650737 0.075573 0.428091 N 0.369127 0.459165 0.365152 N 0.458987 0.370336 0.806561 N 0.442522 0.884888 0.791352 N 0.373575 0.207666 0.541147 N 0.207524 0.367850 0.880262 N 0.372606 0.708359 0.041804 N 0.561032 0.070547 0.003750 N 0.069151 0.562668 0.365957 N 0.883859 0.236892 0.185623 N 0.244811 0.880311 0.691059 N 0.706708 0.372976 0.879251 N 0.881980 0.440057 0.885476 N 0.079744 0.648719 0.843045 Zn 0.305215 0.645812 0.234022 Zn 0.645155 0.307976 0.814912 Zn 0.433080 1.012833 0.606153 Zn 1.014234 0.428655 0.948658 #End of data_n # Attachment 'pcb_F.cif' data_30 _database_code_depnum_ccdc_archive 'CCDC 856346' _chemical_formula_sum pcb_F _cell_length_a 16.087445 _cell_length_b 16.087445 _cell_length_c 16.087445 _cell_angle_alpha 109.471000 _cell_angle_beta 109.471000 _cell_angle_gamma 109.471000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.694354 0.487109 0.379090 H 0.601458 0.714828 0.708377 H 0.619821 0.883271 0.861642 H 0.839592 0.613618 0.351328 H 0.592882 0.376076 0.607766 H 0.767950 0.400359 0.758117 H 0.127898 0.659106 0.937071 H 0.944131 0.643742 0.925792 H 0.714786 0.012766 0.062198 H 0.045187 0.986741 0.700850 H 0.283317 0.350343 0.299316 H 0.716227 0.184420 0.050338 H 0.864252 0.813751 0.528990 H 0.282796 0.338742 0.470553 H 0.627729 0.997035 0.240026 H 0.233625 -0.007108 0.632417 H 0.363872 0.606560 0.368223 H 0.755249 0.973395 0.390128 H 0.409399 0.017267 0.782029 H 0.241165 0.634382 0.219094 H 0.267872 0.492091 0.655882 H 0.148729 0.523996 0.778136 H 0.743045 0.373830 0.220531 H 0.022319 0.756311 0.135952 H 0.382763 0.243836 0.266401 H 0.976911 0.117877 0.737036 H 0.006941 0.890650 0.289705 H 0.401236 0.108406 0.116423 H 0.994652 0.286502 0.889149 H 0.112346 0.321132 0.629878 H 0.293362 0.698294 0.798352 H 0.896664 0.498048 0.199865 C 0.582619 0.721443 0.769279 C 0.592257 0.803923 0.844937 C 0.530317 0.672558 0.860902 C 0.766219 0.606445 0.342073 C 0.694603 0.544046 0.355612 C 0.640144 0.634495 0.306985 C 0.624881 0.408994 0.690568 C 0.710564 0.420869 0.764106 C 0.637409 0.482176 0.837157 C 0.073924 0.610821 0.951404 C 0.983989 0.603717 0.946536 C 0.009006 0.495625 -0.013305 C 0.508348 1.020142 1.013635 C 0.992703 -0.020558 0.487364 C 0.491852 0.505558 0.511803 C 0.654369 0.032676 0.044794 C 0.009006 0.966825 0.620446 C 0.344451 0.392678 0.379289 C 0.655382 0.117262 0.039602 C 0.920371 0.881638 0.536069 C 0.343820 0.387185 0.463266 C 0.647626 0.797725 0.158742 C 0.361639 0.199336 0.847290 C 0.355542 0.518091 0.153482 C 0.647059 0.936510 0.233265 C 0.290442 0.055481 0.710832 C 0.348185 0.584497 0.289774 C 0.709629 0.924933 0.306722 C 0.376407 0.067342 0.784049 C 0.287784 0.597764 0.216438 C 0.328571 0.332283 0.694400 C 0.360852 0.662040 -0.011512 C 0.672170 0.365862 1.005379 C 0.191823 0.342527 0.650561 C 0.297547 0.669008 0.851564 C 0.814771 0.446157 0.145488 C 0.268282 0.426521 0.663108 C 0.226040 0.583101 0.841597 C 0.739000 0.384771 0.155632 C 0.813579 0.665869 0.138538 C 0.469839 0.331061 0.142963 C 0.188663 0.326983 0.859074 C 0.960128 0.744816 0.153425 C 0.409894 0.254267 0.214182 C 0.040360 0.196784 0.789086 C 0.953243 0.810575 0.229252 C 0.419632 0.188045 0.141530 C 0.048384 0.279456 0.862955 N 0.542167 0.637310 0.780179 N 0.558226 0.771536 0.903385 N 0.730677 0.664965 0.311490 N 0.614234 0.563668 0.334192 N 0.578472 0.448526 0.738447 N 0.717688 0.467913 0.857950 N 0.089352 0.540979 0.977512 N 0.942686 0.529163 0.969731 N 0.558803 0.970075 0.027551 N 0.055171 0.029910 0.588311 N 0.440611 0.469292 0.411363 N 0.560912 0.108335 0.019458 N 0.910512 0.890732 0.450873 N 0.439211 0.459952 0.548073 N 0.607691 0.854284 0.138473 N 0.281770 0.140883 0.752445 N 0.391200 0.533084 0.248288 N 0.709384 0.835484 0.257857 N 0.421548 0.160209 0.871293 N 0.293186 0.554831 0.129160 N 0.230973 0.281413 0.669353 N 0.383720 0.720021 0.946969 N 0.771223 0.432507 0.047969 N 0.355783 0.418592 0.690423 N 0.267505 0.579808 0.930646 N 0.647503 0.332837 0.064596 N 0.869859 0.651739 0.095682 N 0.442600 0.346201 0.214545 N 0.131062 0.228283 0.787070 N 0.858721 0.758581 0.219017 N 0.458754 0.238686 0.096670 N 0.144048 0.362889 0.906954 F -0.004273 0.420703 0.008212 F 0.619583 0.529295 0.908890 F 0.581259 0.672262 0.278090 F 0.491344 0.612867 0.894387 F 0.720845 0.592909 0.105319 F 0.506834 0.402666 0.120674 F 0.282133 0.385791 0.880066 F 0.394071 0.300570 0.721476 F 0.424683 0.684644 0.080615 F 0.603416 0.333757 0.911398 F 0.630245 0.712591 0.086604 F 0.378473 0.287394 0.914037 F 0.377287 0.467552 0.087604 F 0.413931 0.987297 0.998105 F 1.011554 0.012091 0.426239 F 0.586933 0.583359 0.572637 Zn 0.199336 0.509490 0.988298 Zn 0.826842 0.514165 -0.007696 Zn 0.521865 0.831546 1.004508 Zn 0.172810 0.167461 0.691408 Zn 0.476952 0.483830 0.309440 Zn 0.519726 0.208998 0.011674 Zn 0.802851 0.789127 0.308833 Zn 0.480855 0.491320 0.689551 #End of data_n # Attachment 'pcb_meth.cif' data_31 _database_code_depnum_ccdc_archive 'CCDC 856347' _chemical_formula_sum pcb_meth _cell_length_a 16.503558 _cell_length_b 16.565325 _cell_length_c 16.601711 _cell_angle_alpha 109.519720 _cell_angle_beta 109.599095 _cell_angle_gamma 110.076714 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.545399 0.645550 0.987810 H 0.492989 0.532773 0.871754 H 0.414902 0.579539 0.896378 H 0.559672 0.742498 0.326394 H 0.491733 0.627124 0.210761 H 0.597480 0.734705 0.235426 H 0.672713 0.626391 0.954088 H 0.689750 0.674229 0.874748 H 0.792975 0.677472 0.964056 H 0.068183 0.433769 0.085493 H 0.933589 0.354988 1.000819 H 0.982977 0.465080 0.114463 H 0.694829 0.520862 0.387953 H 0.532973 0.702480 0.686651 H 0.559560 0.863710 0.846404 H 0.838742 0.647690 0.365171 H 0.567081 0.352746 0.606969 H 0.720059 0.352031 0.747646 H 0.104565 0.614156 0.911140 H 0.926676 0.606466 0.897611 H 0.707657 0.022956 0.092655 H 0.062626 0.985698 0.687358 H 0.294086 0.398609 0.317589 H 0.706401 0.190554 0.084888 H 0.887230 0.815306 0.515221 H 0.294448 0.395718 0.486353 H 0.597454 0.961920 0.244666 H 0.277525 0.039955 0.631417 H 0.415263 0.651262 0.374122 H 0.734503 0.944941 0.384324 H 0.428506 0.043968 0.779021 H 0.270849 0.655003 0.227394 H 0.288393 0.484040 0.657894 H 0.180160 0.509233 0.810146 H 0.708370 0.374268 0.190742 H 0.015993 0.716172 0.143120 H 0.455958 0.290828 0.309564 H 0.984699 0.137129 0.706635 H 0.020555 0.853327 0.303816 H 0.489064 0.162192 0.179723 H 0.988865 0.297709 0.844438 H 0.137608 0.321386 0.640470 H 0.320922 0.670860 0.817595 H 0.860958 0.506022 0.180633 H 0.349667 0.873136 0.944806 H 0.070152 0.128761 0.478345 H 0.651977 0.505160 0.549905 H 0.356255 0.990181 0.004520 H 0.038455 0.015190 0.378232 H 0.655545 0.611513 0.540361 H 0.340565 0.944581 0.882809 H 0.940309 0.038850 0.379500 H 0.657119 0.601023 0.646394 H 0.693047 0.803204 0.020512 H 0.228609 0.209379 0.895470 H 0.301926 0.329292 0.116020 H 0.818779 0.892906 0.123825 H 0.233507 0.116372 0.926561 H 0.182437 0.312736 0.039419 H 0.763629 0.767513 0.098377 H 0.341492 0.238598 0.999297 H 0.283181 0.358611 0.018003 H 0.486538 0.333716 0.728249 H 0.384426 0.698354 0.168420 H 0.522299 0.220924 0.831699 H 0.396242 0.236481 0.731777 H 0.490136 0.790167 0.176154 H 0.613480 0.315115 0.826197 H 0.390326 0.216736 0.616161 H 0.386108 0.807083 0.166640 H 0.627864 0.213346 0.829550 H 0.693789 0.539005 0.141825 H 0.579783 0.486287 0.163661 H 0.316299 0.428840 0.834936 H 0.655510 0.618290 0.108945 H 0.516363 0.377886 0.042002 H 0.344744 0.477240 0.961778 H 0.660702 0.522412 0.020433 H 0.447269 0.428184 0.084738 H 0.349153 0.366509 0.899156 C 0.490955 0.601778 0.906219 C 0.567922 0.692901 0.268977 C 0.710883 0.633182 0.910734 C -0.002953 0.433675 0.053324 C 0.530714 0.709495 0.754139 C 0.542896 0.788269 0.831944 C 0.511691 0.662831 0.858727 C 0.765647 0.638518 0.353632 C 0.694624 0.576201 0.365229 C 0.637240 0.660083 0.311113 C 0.616371 0.404185 0.687738 C 0.690785 0.402971 0.757539 C 0.682393 0.533637 0.833416 C 0.055913 0.578638 0.935755 C 0.969308 0.576017 0.930239 C 0.004300 0.494129 0.003333 C 0.489972 1.002412 1.000368 C 0.999612 -0.001854 0.486909 C 0.512910 0.505992 0.510686 C 0.645256 0.035499 0.064123 C 0.024116 0.970670 0.611011 C 0.356843 0.427954 0.391281 C 0.644708 0.118086 0.061615 C 0.938960 0.886365 0.525992 C 0.357123 0.428024 0.474868 C 0.707714 0.854707 0.165231 C 0.313848 0.148752 0.852937 C 0.299007 0.464841 0.150615 C 0.641979 0.926571 0.236195 C 0.305795 0.073575 0.711706 C 0.367894 0.599341 0.293383 C 0.710992 0.919988 0.305731 C 0.380407 0.075513 0.784636 C 0.296922 0.601436 0.220994 C 0.340400 0.316336 0.673600 C 0.356931 0.694453 0.030500 C 0.662991 0.326032 0.969256 C 0.211753 0.336777 0.650141 C 0.315574 0.660608 0.878223 C 0.788152 0.438718 0.120560 C 0.286078 0.416969 0.658572 C 0.246082 0.580606 0.874379 C 0.712806 0.373726 0.125785 C 0.805597 0.650984 0.139808 C 0.493485 0.347561 0.151636 C 0.199562 0.343265 0.852969 C 0.956289 0.713151 0.160083 C 0.470040 0.292432 0.249610 C 0.046586 0.213890 0.764017 C 0.957987 0.780756 0.238588 C 0.485139 0.228659 0.184970 C 0.048909 0.292702 0.832029 C 0.378427 0.949680 0.955599 C 1.012625 0.047853 0.427808 C 0.625069 0.558928 0.564651 C 0.746515 0.826527 0.097324 C 0.278200 0.181583 0.922583 C 0.265398 0.361093 0.077347 C 0.406818 0.273618 0.688280 C 0.407124 0.750109 0.141013 C 0.603351 0.265955 0.858573 C 0.698008 0.579441 0.100120 C 0.509456 0.412890 0.107571 C 0.308336 0.407340 0.889967 N 0.511412 0.630830 0.771780 N 0.530826 0.758178 0.897568 N 0.729083 0.691806 0.319914 N 0.613694 0.590339 0.338583 N 0.610605 0.486454 0.736434 N 0.731317 0.484394 0.849838 N 0.077102 0.526453 0.981470 N 0.937576 0.522810 0.973304 N 0.547331 0.962898 0.025097 N 0.061515 0.040854 0.585630 N 0.455478 0.477137 0.414455 N 0.546745 0.096679 0.021755 N 0.924390 0.904099 0.448068 N 0.455737 0.477814 0.549996 N 0.638576 0.883233 0.146805 N 0.265276 0.121721 0.755731 N 0.369678 0.513400 0.248119 N 0.751586 0.873347 0.260131 N 0.386258 0.124524 0.874316 N 0.254406 0.516716 0.130433 N 0.246799 0.273553 0.660267 N 0.386368 0.732132 0.977221 N 0.755913 0.408801 0.021441 N 0.367051 0.403285 0.673007 N 0.272863 0.602544 0.971089 N 0.633717 0.302539 0.029659 N 0.859804 0.631621 0.098159 N 0.475102 0.367057 0.227884 N 0.141971 0.246443 0.777779 N 0.862686 0.741207 0.225238 N 0.499242 0.263587 0.123001 N 0.145626 0.373860 0.887923 Zn 0.190473 0.505326 0.998274 Zn 0.817329 0.504500 -0.017760 Zn 0.522043 0.833429 1.014019 Zn 0.182036 0.171623 0.692129 Zn 0.481610 0.491566 0.310520 Zn 0.509838 0.193658 0.006503 Zn 0.815869 0.803869 0.309797 Zn 0.490830 0.500097 0.684738 #End of data_n # Attachment 'pcl_F.cif' data_32 _database_code_depnum_ccdc_archive 'CCDC 856348' _chemical_formula_sum pcl_F _cell_length_a 13.584195 _cell_length_b 16.889124 _cell_length_c 13.695113 _cell_angle_alpha 90.000701 _cell_angle_beta 89.450853 _cell_angle_gamma 89.974722 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.186205 0.444038 0.300706 H -0.017944 0.823787 0.488268 H 0.620705 0.032469 0.228176 H 0.759432 0.981114 0.367648 H 0.663936 0.484359 0.205636 H 0.808930 0.507367 0.349804 H 0.187428 -0.009480 0.364091 H 0.339175 -0.013021 0.221500 H 0.326998 0.443230 0.146654 H 0.007457 0.894434 0.673512 H 0.311930 0.100423 0.072076 H 0.499614 0.170708 0.090336 H 0.786142 0.818251 0.306270 H 0.803792 0.652213 0.308626 H 0.268413 0.678458 0.789744 H 0.256075 0.844851 0.795927 H 0.743891 0.344751 0.204100 H 0.731453 0.178363 0.210265 H 0.196012 0.152160 0.691119 H 0.213650 0.318192 0.693618 H 0.500237 0.670731 0.909774 H 0.687987 0.600421 0.927959 H 0.992521 0.394427 0.326578 H 0.673135 0.943223 0.853474 H 0.660867 0.486901 0.778755 H 0.812420 0.490582 0.636019 H 0.191059 0.007407 0.650290 H 0.335992 0.984398 0.794554 H 0.240616 0.481122 0.632384 H 0.379328 0.532562 0.771801 H 1.017882 0.323845 0.511865 H 0.813787 0.944091 0.699248 C 0.699529 0.018169 0.220690 C 0.766947 0.991351 0.288541 C 0.839509 0.000133 0.147713 C 0.744286 0.491690 0.199044 C 0.814868 0.505157 0.269552 C 0.885945 0.503980 0.127689 C 0.185982 0.974379 0.286280 C 0.260471 0.972282 0.216419 C 0.124697 0.935407 0.149768 C 0.267521 0.485231 0.164804 C 0.198892 0.485994 0.240311 C 0.177205 0.589971 0.151359 C 0.993577 0.920879 0.601405 C 0.982908 0.886479 0.510340 C 0.976007 0.013589 0.494362 C 0.385631 0.077921 0.052603 C 0.477498 0.112616 0.061424 C 0.494905 0.997424 -0.004599 C 0.851715 0.780022 0.301478 C 0.860645 0.698450 0.303366 C 0.005218 0.749598 0.282448 C 0.275399 0.719816 0.851479 C 0.269819 0.801601 0.854456 C 0.293980 0.758127 0.000630 C 0.705967 0.258059 0.999402 C 0.730153 0.301507 0.145582 C 0.724511 0.219727 0.148556 C 0.994629 0.249671 0.717741 C 0.139161 0.198436 0.696561 C 0.148102 0.280001 0.698522 C 0.505118 0.497406 1.004593 C 0.522411 0.612619 0.938648 C 0.614306 0.577921 0.947421 C 0.024060 0.513617 0.505649 C 0.017099 0.386499 0.489719 C 0.006424 0.420885 0.398655 C 0.822676 0.090032 0.848575 C 0.801081 -0.013970 0.759654 C 0.732530 0.985246 0.835231 C 0.875504 0.435380 0.850231 C 0.739595 0.472232 0.783739 C 0.813998 0.474405 0.713819 C 0.113931 0.004063 0.872382 C 0.185080 0.005221 0.730543 C 0.255627 0.991772 0.801101 C 0.160563 0.500163 0.852331 C 0.233098 0.491378 0.711500 C 0.300509 0.518231 0.779333 N 0.747106 0.023890 0.130520 N 0.856671 0.979632 0.240736 N 0.790863 0.490077 0.108047 N 0.905729 0.513781 0.222713 N 0.099044 0.950732 0.242403 N 0.219962 0.946928 0.128833 N 0.252562 0.552330 0.107919 N 0.141087 0.553621 0.230819 N 0.988740 0.003014 0.590357 N 0.972110 0.946547 0.441717 N 0.397542 1.003289 0.010295 N 0.547390 0.060220 0.024255 N 0.945053 0.812481 0.288739 N 0.959913 0.679328 0.292116 N 0.291414 0.692344 0.945940 N 0.282698 0.825848 0.950806 N 0.717306 0.325768 0.049239 N 0.708485 0.192284 0.054101 N 0.039911 0.179367 0.707936 N 0.054778 0.312522 0.711438 N 0.452568 0.560221 0.975794 N 0.602468 0.503273 0.989675 N 0.027952 0.446579 0.558302 N 0.011300 0.503021 0.409660 N 0.858788 0.053696 0.769087 N 0.747426 0.052358 0.892086 N 0.780243 0.446847 0.871287 N 0.901051 0.450778 0.757591 N 0.094184 0.013850 0.777355 N 0.209019 0.990173 0.892082 N 0.143402 0.479640 0.759311 N 0.252944 0.523955 0.869514 F 0.306874 0.756058 0.096306 F 0.101266 0.756270 0.266430 F 0.537223 0.934563 -0.046054 F 0.967912 0.084515 0.454173 F 0.142166 0.658472 0.119079 F 0.060820 0.910482 0.083820 F 0.955097 0.508549 0.058678 F 0.908344 -0.002470 0.078394 F 0.091751 0.497562 0.921659 F 0.044719 0.008611 0.941331 F 0.939523 0.410443 0.916052 F 0.857663 0.158523 0.880847 F 0.032169 0.584558 0.545834 F 0.462875 0.434540 1.046034 F 0.898585 0.256356 0.733864 F 0.693065 0.256027 0.903706 Zn 0.690218 0.080406 0.017816 Zn 0.970722 0.927355 0.299372 Zn 0.279176 0.935117 -0.001015 Zn 0.987246 0.071509 0.708103 Zn 0.012640 0.571448 0.291847 Zn 0.720890 0.435045 1.001059 Zn 0.029381 0.427469 0.700655 Zn 0.309740 0.580472 0.982219 #End of data_n # Attachment 'pcl_meth.cif' data_33 _database_code_depnum_ccdc_archive 'CCDC 856349' _chemical_formula_sum pcl_meth _cell_length_a 13.575115 _cell_length_b 17.918208 _cell_length_c 13.177881 _cell_angle_alpha 89.999923 _cell_angle_beta 88.475150 _cell_angle_gamma 90.001710 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.912947 1.017989 0.019908 H 0.990624 1.015603 0.130436 H 0.924302 0.099347 0.098935 H 0.972363 0.557097 0.071909 H 0.868530 0.618735 0.063524 H 0.872196 0.534109 0.988731 H -0.005752 0.839567 0.090407 H 0.100935 0.826927 0.006189 H 0.025956 0.908407 -0.005416 H 0.121904 0.679796 0.016519 H 0.145843 0.725811 0.133901 H 0.029250 0.680555 0.118920 H 0.905712 0.087613 0.389709 H 0.034882 0.081236 0.358173 H 0.995419 0.128504 0.473505 H 0.533011 0.871576 -0.039668 H 0.552321 0.884450 0.094175 H 0.642188 0.919128 1.004404 H 0.133479 0.798107 0.304403 H 0.136007 0.698621 0.331445 H 0.103291 0.764997 0.429564 H 0.348616 0.702599 0.133441 H 0.321629 0.801702 0.142272 H 0.440995 0.770733 0.097823 H 0.172903 0.475614 0.311255 H -0.030883 0.829125 0.503981 H 0.603468 0.002938 0.225370 H 0.730840 0.925757 0.354466 H 0.660431 0.428827 0.258325 H 0.803571 0.484881 0.388371 H 0.165766 -0.020616 0.345835 H 0.320351 -0.012577 0.198465 H 0.323014 0.480342 0.160156 H 0.003280 0.908334 0.684242 H 0.312897 0.087729 0.003643 H 0.491789 0.164518 0.024823 H 0.780438 0.808804 0.244152 H 0.790767 0.652868 0.273964 H 0.247305 0.673994 0.787714 H 0.233871 0.831085 0.788030 H 0.766056 0.331107 0.211952 H 0.752681 0.174012 0.212276 H 0.209212 0.152880 0.726031 H 0.219538 0.308809 0.755852 H 0.508209 0.664505 0.975128 H 0.687067 0.587737 0.996364 H 0.996701 0.408378 0.315753 H 0.676985 0.980325 0.839820 H 0.679628 0.487419 0.801497 H 0.834205 0.479379 0.654167 H 0.196448 -0.015103 0.611584 H 0.339561 0.928804 0.741669 H 0.269143 0.425776 0.645524 H 0.396510 0.502951 0.774598 H 1.030830 0.329140 0.496030 H 0.827117 0.975619 0.688757 H 0.559008 0.270721 0.902130 H 0.678401 0.301675 0.857710 H 0.651370 0.202566 0.866544 H 0.896706 0.264991 0.570440 H 0.863971 0.198606 0.668574 H 0.866527 0.298102 0.695609 H 0.357772 0.419123 -0.004409 H 0.447612 0.384455 0.905798 H 0.466937 0.371556 1.039629 H 0.004548 0.628525 0.526497 H 0.965073 0.581273 0.641850 H 0.094254 0.587645 0.610306 H 0.970767 0.180560 0.881092 H 0.854173 0.225818 0.866119 H 0.878108 0.179808 0.983505 H 0.974011 0.408401 1.005388 H 0.898874 0.326993 0.993910 H 1.005579 0.339466 0.909659 H 0.127797 0.034096 0.011198 H 0.131455 0.118731 0.936428 H 0.027628 1.057095 0.928064 H 0.075634 0.599373 0.900975 H 0.009352 0.515587 0.869580 H 0.087064 0.518064 0.980067 C 0.920676 0.037158 0.099787 C 0.891092 0.558677 0.063256 C 0.056854 0.868622 0.050813 C 0.109423 0.676057 0.100184 C 0.980004 0.080361 0.422783 C 0.561559 0.911184 0.017881 C 0.096130 0.751949 0.347168 C 0.360501 0.757866 0.096201 C 0.684037 -0.004479 0.220944 C 0.746908 0.957117 0.284051 C 0.835381 0.010609 0.163579 C 0.729086 0.459397 0.240605 C 0.798701 0.488233 0.305204 C 0.841115 0.517965 0.149091 C 0.168845 0.961160 0.265939 C 0.245604 0.963852 0.194222 C 0.119729 0.907467 0.126281 C 0.256668 0.515119 0.170604 C 0.183138 0.513163 0.245612 C 0.151969 0.605400 0.141504 C 0.992775 0.928479 0.606280 C 0.979036 0.889326 0.517017 C 0.984798 0.008753 0.481163 C 0.388477 0.066264 0.009634 C 0.476614 0.104336 0.018513 C 0.508086 0.984292 0.013917 C 0.841505 0.773319 0.269138 C 0.846665 0.696724 0.282974 C -0.009408 0.745204 0.317526 C 0.267063 0.715212 0.845846 C 0.261839 0.792486 0.845600 C 0.322546 0.756327 -0.009663 C 0.677432 0.256310 1.009644 C 0.738107 0.292499 0.154374 C 0.732914 0.215223 0.154141 C 1.009388 0.245200 0.682468 C 0.153321 0.196737 0.717019 C 0.158469 0.273319 0.730869 C 0.491876 0.484278 0.986071 C 0.523357 0.604326 0.981463 C 0.611487 0.566255 0.990356 C 0.015167 0.508761 0.518854 C 0.020932 0.389341 0.482984 C 0.007214 0.428517 0.393723 C 0.848035 0.105402 0.858489 C 0.816875 0.013162 0.754392 C 0.743339 1.015111 0.829389 C 0.880198 0.407452 0.873731 C 0.754364 0.463841 0.805762 C 0.831134 0.461151 0.734063 C 0.158863 0.017976 0.850875 C 0.201312 -0.011751 0.694756 C 0.270891 0.959384 0.759363 C 0.164597 0.510638 0.836393 C 0.253073 0.457135 0.715928 C 0.315949 0.495542 0.779033 C 0.639499 0.257839 0.903777 C 0.903844 0.251937 0.652837 C 0.438383 0.411172 0.982099 C 0.019956 0.580378 0.577230 C 0.890582 0.176058 0.899830 C 0.943026 0.368609 0.949207 C 0.108879 0.058683 0.936711 C 0.079309 0.537186 0.900177 N 0.740758 0.029134 0.144956 N 0.842701 0.966625 0.246724 N 0.757332 0.477309 0.141728 N 0.869390 0.525171 0.246528 N 0.089437 0.926055 0.222435 N 0.214053 0.930014 0.106424 N 0.236440 0.572878 0.104745 N 0.116945 0.569946 0.226668 N 0.995950 0.004004 0.582845 N 0.974990 0.940209 0.438558 N 0.408902 0.990496 0.007132 N 0.551718 0.052351 0.020540 N 0.932260 0.803471 0.291233 N 0.940944 0.679484 0.313398 N 0.305313 0.692878 0.937189 N 0.297855 0.818160 0.936696 N 0.702088 0.318157 0.063280 N 0.694683 0.192871 0.062805 N 0.059050 0.179490 0.686584 N 0.067721 0.303468 0.708783 N 0.448258 0.552344 0.979435 N 0.591058 0.490490 0.992859 N 0.024966 0.440216 0.561462 N 0.004034 0.504039 0.417164 N 0.883076 0.069956 0.773337 N 0.763556 0.072878 0.895255 N 0.785892 0.430000 0.893552 N 0.910527 0.426038 0.777588 N 0.130639 0.025194 0.753425 N 0.242609 0.977300 0.858219 N 0.157270 0.466647 0.753253 N 0.259225 0.529163 0.855018 Zn 0.689995 0.085632 0.026923 Zn 0.959936 0.911947 0.295087 Zn 0.295772 0.924275 -0.021813 Zn 1.012144 0.075446 0.696459 Zn -0.012150 0.575450 0.303529 Zn 0.704170 0.424272 1.021788 Zn 0.040039 0.411950 0.704923 Zn 0.309990 0.585635 0.973076 #End of data_n # Attachment 'qtz_F.cif' data_34 _database_code_depnum_ccdc_archive 'CCDC 856350' _chemical_formula_sum qtz_F _cell_length_a 8.449467 _cell_length_b 8.449467 _cell_length_c 12.740252 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.119661 0.178546 0.754324 H 0.050599 0.880592 0.416781 H 0.824223 0.941815 0.087293 H 0.175409 0.058474 0.087436 H 0.949209 0.119394 0.416873 H 0.879952 0.822202 0.754308 H 0.178829 0.118920 0.578064 H 0.881275 0.051378 0.916717 H 0.118538 0.949354 0.916746 H 0.821046 0.881220 0.577983 H 0.940995 0.824402 0.246336 H 0.058612 0.175728 0.246291 C 0.232991 0.173243 0.793708 C 0.934933 0.766861 0.457846 C 0.829584 0.060782 0.126342 C 0.169990 0.939484 0.126426 C 0.064759 0.233161 0.457954 C 0.766630 0.827551 0.793691 C 0.173248 0.232851 0.539679 C 0.767097 0.935970 0.875722 C 0.232541 0.064938 0.875799 C 0.826503 0.767269 0.539569 C 0.060012 0.829691 0.207461 C 0.253755 0.511956 0.501835 C 0.487883 0.746320 0.832934 C 0.511712 0.254352 0.832885 C 0.745983 0.488147 0.501793 C 0.254644 0.745346 0.167221 C 0.744980 0.254945 0.167264 C 0.939598 0.170490 0.207421 N 0.413809 0.293508 0.765931 N 0.880126 0.586097 0.433232 N 0.706294 0.118277 0.100138 N 0.293288 0.882065 0.100142 N 0.119511 0.413904 0.433286 N 0.585787 0.707149 0.765947 N 0.293196 0.413446 0.568161 N 0.586538 0.880818 0.901207 N 0.413089 0.120096 0.901249 N 0.706570 0.586761 0.568059 N 0.117601 0.706647 0.234099 N 0.882033 0.293550 0.234065 F 0.340776 0.692871 0.503904 F 0.306948 0.659008 0.831803 F 0.692620 0.341389 0.831638 F 0.659007 0.307250 0.503979 F 0.345295 0.655041 0.167653 F 0.654252 0.345163 0.167737 Zn 0.499869 0.000510 0.000652 Zn 0.499988 0.500369 0.667062 Zn -0.000184 0.500033 0.333581 #End of data_n # Attachment 'qtz_meth.cif' data_35 _database_code_depnum_ccdc_archive 'CCDC 856351' _chemical_formula_sum qtz_meth _cell_length_a 8.357917 _cell_length_b 8.357917 _cell_length_c 12.911606 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.786950 0.401465 0.590824 H 0.589806 0.379628 0.921266 H 0.611131 0.204708 0.259844 H 0.379652 0.589859 0.078727 H 0.204757 0.611083 0.740176 H 0.787906 0.306901 0.717322 H 0.692913 0.486950 0.044125 H 0.522763 0.204287 0.388246 H 0.486854 0.692849 0.955819 H 0.204268 0.522731 0.611750 H 0.772980 0.515100 0.706375 H 0.485366 0.262248 0.040746 H 0.747631 0.224654 0.372348 H 0.262111 0.485324 0.959293 H 0.224688 0.747610 0.627683 H 0.058348 0.186850 0.083426 H 0.811949 0.870307 0.416890 H 0.123320 0.940973 0.751863 H 0.870326 0.811997 0.583027 H 0.941003 0.123338 0.248150 H 0.147012 0.113718 0.417670 H 0.879735 0.029108 0.751501 H 0.969932 0.853107 0.086024 H 0.029112 0.879724 0.248483 H 0.853070 0.969922 0.913977 H 0.113644 0.146982 0.582388 H 0.186805 0.058374 0.916583 H 0.515076 0.773035 0.293644 H 0.306860 0.787979 0.282765 H 0.401463 0.786906 0.409231 C 0.521713 0.261073 0.668055 C 0.737313 0.263132 -0.000908 C 0.736987 0.471851 0.335227 C 0.263132 0.737350 0.000908 C 0.471859 0.736938 0.664769 C 0.942126 0.183506 0.041108 C 0.815141 0.756562 0.375494 C 0.236951 0.056987 0.709809 C 0.756581 0.815149 0.624469 C 0.057014 0.236984 0.290199 C 0.155856 0.232738 0.375691 C 0.760763 0.919114 0.709460 C 0.079918 0.843551 0.044282 C 0.919141 0.760734 0.290524 C 0.843536 0.079909 0.955720 C 0.728356 0.376991 0.670779 C 0.620563 0.353025 0.001497 C 0.649564 0.265521 0.339169 C 0.352979 0.620544 -0.001511 C 0.265549 0.649519 0.660840 C 0.376972 0.728387 0.329257 C 0.232678 0.155836 0.624334 C 0.183509 0.942150 0.958888 C 0.261065 0.521757 0.331942 N 0.872757 0.297458 0.068341 N 0.701855 0.573528 0.403676 N 0.420113 0.125822 0.737336 N 0.573546 0.701844 0.596295 N 0.125839 0.420139 0.262668 N 0.282795 0.413110 0.402105 N 0.580456 0.867279 0.734972 N 0.132562 0.716066 0.070874 N 0.867330 0.580456 0.265037 N 0.716049 0.132561 0.929124 N 0.413059 0.282785 0.597919 N 0.297459 0.872776 0.931656 Zn 0.490521 0.490505 0.499992 Zn -0.001210 0.505446 0.166771 Zn 0.505427 -0.001258 0.833215 #End of data_n # Attachment 'sod_F.cif' data_36 _database_code_depnum_ccdc_archive 'CCDC 856352' _chemical_formula_sum sod_F _cell_length_a 14.569758 _cell_length_b 14.569758 _cell_length_c 14.569758 _cell_angle_alpha 109.471000 _cell_angle_beta 109.471000 _cell_angle_gamma 109.471000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.246451 0.127627 0.625139 H 0.875266 0.420180 0.131017 H 0.756795 0.305574 0.893204 H 0.435281 0.554677 0.301755 H 0.301547 0.435224 0.554657 H 0.554425 0.302206 0.435031 H 0.554493 0.435311 0.302122 H 0.435178 0.302530 0.554358 H 0.302100 0.554242 0.435140 H 0.893528 0.756883 0.305596 H 0.305524 0.893638 0.756758 H 0.305881 0.757186 0.893222 H 0.757081 0.893367 0.305898 H 0.893091 0.305888 0.756955 H 0.131266 0.875243 0.420199 H 0.420069 0.131324 0.875113 H 0.420764 0.875711 0.131109 H 0.875497 0.131179 0.420620 H 0.130975 0.420705 0.875472 H 0.625194 0.246370 0.127315 H 0.127506 0.625328 0.246305 H 0.127282 0.246603 0.624892 H 0.246533 0.625084 0.127135 H 0.625068 0.127261 0.246415 C 0.276343 0.218390 0.668796 C 0.395467 0.395879 0.781035 C 0.795563 0.407237 0.071250 C 0.737791 0.350957 0.954862 C 0.645392 0.419961 0.014599 C 0.507730 0.566005 0.288842 C 0.638808 0.638346 0.255081 C 0.255273 0.639040 0.638234 C 0.638115 0.255272 0.638299 C 0.288806 0.507736 0.565996 C 0.565782 0.289225 0.507419 C 0.565989 0.507649 0.289033 C 0.507482 0.289405 0.565748 C 0.289124 0.565879 0.507541 C 0.014740 0.645344 0.419895 C 0.419903 0.014839 0.645243 C 0.419888 0.645476 0.014386 C 0.645353 0.014539 0.419885 C 0.014384 0.419926 0.645310 C 0.955112 0.737791 0.350911 C 0.350909 0.955155 0.737659 C 0.351123 0.738118 0.954859 C 0.737983 0.954975 0.351156 C 0.954760 0.351179 0.737926 C 0.071488 0.795524 0.407202 C 0.407138 0.071551 0.795394 C 0.407540 0.795901 0.071255 C 0.795707 0.071361 0.407459 C 0.071141 0.407526 0.795707 C 0.781054 0.395536 0.395557 C 0.395740 0.781076 0.395396 C 0.668864 0.276302 0.218068 C 0.218261 0.668956 0.276192 C 0.218043 0.276626 0.668648 C 0.276505 0.668793 0.217909 C 0.668780 0.218021 0.276305 N 0.390523 0.296154 0.740733 N 0.735483 0.451078 0.108834 N 0.641227 0.359491 0.919227 N 0.556139 0.650625 0.267652 N 0.267683 0.556362 0.650603 N 0.650331 0.267920 0.555669 N 0.650802 0.555750 0.268004 N 0.555577 0.268250 0.650471 N 0.268238 0.650851 0.555595 N 0.919398 0.641218 0.359406 N 0.359433 0.919472 0.641123 N 0.359401 0.641437 0.919079 N 0.641331 0.919200 0.359476 N 0.919064 0.359519 0.641258 N 0.108984 0.735395 0.451015 N 0.451000 0.109078 0.735267 N 0.451231 0.735643 0.108669 N 0.735455 0.108807 0.451156 N 0.108633 0.451201 0.735445 N 0.740720 0.390507 0.295775 N 0.295988 0.740850 0.390384 N 0.295685 0.390855 0.740510 N 0.390743 0.740583 0.295620 N 0.740594 0.295741 0.390518 F 0.708553 0.707784 0.236984 F 0.567101 0.447429 0.015846 F 0.491458 0.491794 0.854578 F 0.854469 0.491531 0.491576 F 0.491656 0.854511 0.491418 F 0.015945 0.567060 0.447382 F 0.447450 0.015983 0.566998 F 0.447205 0.567065 0.015644 F 0.566984 0.015777 0.447250 F 0.015626 0.447217 0.566925 F 0.237174 0.708947 0.707459 F 0.707446 0.237008 0.707901 Zn 0.514849 0.265031 0.765061 Zn 0.765242 0.514892 0.264747 Zn 0.264958 0.765327 0.514725 Zn 0.264414 0.515106 0.764943 Zn 0.515004 0.765052 0.264468 Zn 0.764959 0.264635 0.514797 #End of data_n # Attachment 'sod_meth.cif' data_37 _database_code_depnum_ccdc_archive 'CCDC 856353' _chemical_formula_sum sod_meth _cell_length_a 14.603246 _cell_length_b 14.603246 _cell_length_c 14.603246 _cell_angle_alpha 109.471000 _cell_angle_beta 109.471000 _cell_angle_gamma 109.471000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.691778 0.924937 0.476675 H 0.627623 -0.002945 0.531582 H 0.568677 0.118857 0.238852 H 0.881768 0.331021 0.763331 H 0.430498 0.666457 0.548534 H 0.120503 0.882742 0.450482 H 0.238760 0.568822 0.118323 H 0.118148 0.238214 0.568153 H 0.450468 0.120644 0.882878 H 0.330951 0.762795 0.881508 H 0.762923 0.881774 0.330836 H 0.666639 0.549185 0.430598 H 0.549017 0.430268 0.666562 H 0.882608 0.450908 0.120504 H 0.119441 0.569726 0.239151 H 0.331541 0.881847 0.763843 H 0.665417 0.430135 0.548149 H 0.881231 0.119993 0.449962 H 0.569255 0.239676 0.119720 H 0.239325 0.119583 0.569319 H 0.120304 0.450101 0.881420 H 0.763764 0.331247 0.882038 H 0.882014 0.764143 0.331619 H 0.547977 0.665468 0.429418 H 0.429859 0.547760 0.665027 H 0.450304 0.881953 0.120093 H 0.469108 0.096815 0.469630 H 0.374004 0.904609 0.373657 H 0.531735 -0.002996 0.628425 H 0.531957 0.628094 -0.002868 H -0.003124 0.531631 0.627782 H 0.628224 0.531552 -0.003524 H 0.096743 0.469083 0.469085 H 0.470637 0.468079 0.096672 H 0.904424 0.373809 0.374220 H 0.373276 0.374370 0.904261 H -0.002059 0.628421 0.532180 H 0.448823 0.213531 0.525176 H 0.312526 0.788204 0.236362 H 0.553723 0.077568 0.765199 H 0.476677 0.691716 0.924553 H 0.925292 0.476755 0.692286 H 0.765079 0.553879 0.077450 H 0.213034 0.525066 0.448326 H 0.525010 0.449329 0.214716 H 0.787865 0.236639 0.312777 H 0.236165 0.312278 0.787364 H 0.077187 0.765380 0.553872 H 0.925202 0.691938 0.476901 H 0.213793 0.449207 0.524544 H 0.788258 0.312741 0.236837 H 0.077273 0.553405 0.764429 H 0.693223 0.476742 0.925560 H 0.476744 0.925585 0.692973 H 0.553431 0.764838 0.076584 H 0.524807 0.213336 0.449138 H 0.448557 0.524884 0.211796 H 0.236708 0.788369 0.312604 H 0.312845 0.236931 0.788469 H 0.764448 0.076904 0.553424 C 0.681067 -0.000264 0.491563 C 0.573392 0.058568 0.267136 C 0.627916 0.000115 0.384354 C 0.617540 0.244881 0.617812 C 0.373073 0.755684 0.372876 C 0.384622 0.000640 0.628586 C 0.384459 0.628059 -0.000251 C -0.000027 0.384260 0.627779 C 0.628675 0.384693 0.000594 C 0.244754 0.617578 0.617214 C 0.617746 0.617532 0.244741 C 0.755567 0.373232 0.373239 C 0.373003 0.373039 0.755391 C 0.000708 0.628625 0.384792 C 0.793210 0.307546 0.734964 C 0.426109 0.690871 0.484112 C 0.209160 0.942735 0.515456 C 0.267152 0.573470 0.058085 C 0.058051 0.266756 0.573031 C 0.515459 0.209293 0.942803 C 0.307448 0.734560 0.792951 C 0.734693 0.793244 0.307400 C 0.690866 0.484645 0.426164 C 0.484491 0.425949 0.690772 C 0.942639 0.515774 0.209182 C 0.059174 0.574249 0.267540 C 0.307717 0.793143 0.735007 C 0.690347 0.426079 0.484126 C 0.941516 0.208603 0.514855 C 0.573980 0.267833 0.059354 C 0.267602 0.059274 0.573994 C 0.208910 0.515070 0.941557 C 0.735086 0.307589 0.793384 C 0.793300 0.735322 0.307768 C 0.483937 0.690372 0.425424 C 0.425791 0.483797 0.690025 C 0.515126 0.942039 0.208750 C 0.509987 0.190249 0.510384 C 0.320974 0.811190 0.320764 C 0.491775 0.000219 0.681950 C 0.491705 0.681328 -0.000490 C -0.000133 0.491572 0.681213 C 0.681947 0.491795 0.000042 C 0.190152 0.510170 0.509666 C 0.510440 0.509865 0.190076 C 0.811015 0.320997 0.321146 C 0.320731 0.321054 0.810868 C 0.000289 0.681738 0.492009 N 0.644467 0.094269 0.377478 N 0.718538 0.268328 0.624674 N 0.356260 0.731779 0.450143 N 0.283511 0.906720 0.550756 N 0.377491 0.644718 0.093869 N 0.094003 0.377176 0.644212 N 0.550831 0.283541 0.906725 N 0.268113 0.624270 0.718132 N 0.624387 0.718417 0.267986 N 0.731702 0.450468 0.356309 N 0.450337 0.356205 0.731711 N 0.906735 0.550908 0.283675 N 0.094844 0.645316 0.377867 N 0.268518 0.718813 0.624586 N 0.730852 0.355898 0.449900 N 0.905852 0.283251 0.550252 N 0.645287 0.378022 0.094834 N 0.377828 0.094829 0.645262 N 0.283406 0.550317 0.905692 N 0.624739 0.268481 0.718951 N 0.718987 0.624931 0.268632 N 0.449647 0.730959 0.355353 N 0.355575 0.449564 0.730476 N 0.550388 0.906130 0.283202 Zn 0.500450 0.750088 0.250257 Zn 0.250374 0.500218 0.749509 Zn 0.501022 0.251068 0.750904 Zn 0.750922 0.501183 0.251172 Zn 0.749891 0.250667 0.500533 Zn 0.251156 0.750884 0.500938 #End of data_n # Attachment 'sra_F.cif' data_38 _database_code_depnum_ccdc_archive 'CCDC 856354' _chemical_formula_sum sra_F _cell_length_a 19.365828 _cell_length_b 16.058674 _cell_length_c 9.826824 _cell_angle_alpha 90.001634 _cell_angle_beta 113.120244 _cell_angle_gamma 89.995234 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.430601 0.216900 0.174283 H 0.572243 0.227948 0.412785 H 0.730034 0.046120 -0.028083 H 0.734981 0.149482 0.207730 H 0.687132 0.625713 0.548209 H 0.185680 0.206886 0.290957 H 0.859686 0.262472 0.367656 H 0.787512 0.414224 0.372747 H 0.787575 0.585773 0.872976 H 0.859664 0.737562 0.867768 H 0.185724 0.793121 0.791000 H 0.687094 0.374236 0.048275 H 0.734989 0.850522 0.707776 H 0.730028 0.953878 0.471938 H 0.572319 0.772129 0.912777 H 0.430647 0.783205 0.674320 H 0.930604 0.283159 0.674291 H 0.072249 0.272092 0.912807 H 0.230049 0.453799 0.471928 H 0.235051 0.350435 0.707803 H 0.187141 0.874268 0.048211 H 0.685662 0.293089 0.791009 H 0.359651 0.237517 0.867682 H 0.287474 0.085743 0.872862 H 0.287458 0.914242 0.372773 H 0.359670 0.762444 0.367717 H 0.685677 0.706900 0.290978 H 0.187156 0.125714 0.548197 H 0.235006 0.649522 0.207866 H 0.229976 0.546168 -0.028053 H 0.072289 0.727936 0.412827 H 0.930638 0.716856 0.174257 C 0.500390 0.399883 0.256734 C 0.466388 0.271238 0.223553 C 0.535762 0.276461 0.340814 C 0.848105 0.994263 0.294159 C 0.764525 0.042174 0.091276 C 0.767207 0.093133 0.206974 C 0.651656 0.511783 0.261426 C 0.677162 0.601021 0.437502 C 0.176214 0.141267 0.311657 C 0.739994 0.257454 0.517505 C 0.816963 0.277471 0.411846 C 0.780645 0.351900 0.412394 C 0.780673 0.648107 0.912570 C 0.816968 0.722542 0.912017 C 0.739992 0.742549 0.017686 C 0.176236 0.858727 0.811682 C 0.677173 0.398932 0.937601 C 0.651759 0.488246 0.761681 C 0.767214 0.906876 0.707016 C 0.764521 0.957823 0.591301 C 0.848108 0.005750 0.794170 C 0.535784 0.723594 0.840963 C 0.466387 0.728850 0.723739 C 0.500208 0.600185 0.757113 C 1.000405 0.100161 0.756807 C 0.966383 0.228802 0.723563 C 0.035758 0.223584 0.840817 C 0.348093 0.505718 0.794126 C 0.264537 0.457768 0.591278 C 0.267246 0.406804 0.706976 C 0.151694 -0.011778 0.761506 C 0.177166 0.898967 0.937523 C 0.676241 0.358723 0.811717 C 0.239983 0.242562 0.017614 C 0.316939 0.222529 0.911891 C 0.280630 0.148103 0.912489 C 0.280649 0.851903 0.412493 C 0.316953 0.777471 0.411908 C 0.240009 0.757469 0.517635 C 0.676222 0.641276 0.311651 C 0.177168 0.101019 0.437512 C 0.151669 1.011769 0.261476 C 0.267194 0.593143 0.207036 C 0.264462 0.542213 0.091281 C 0.348074 0.494253 0.294070 C 0.035785 0.776434 0.340842 C 0.966419 0.771212 0.223570 C 1.000413 0.899866 0.256816 N 0.444247 0.351376 0.169609 N 0.557002 0.359833 0.361383 N 0.816482 0.978366 0.148413 N 0.821323 0.061725 0.337618 N 0.661352 0.517078 0.403726 N 0.159776 0.082634 0.199001 N 0.790273 0.216518 0.480567 N 0.731268 0.338102 0.481010 N 0.731298 0.661910 0.981185 N 0.790263 0.783483 -0.019249 N 0.159805 0.917355 0.699037 N 0.661410 0.482916 0.903928 N 0.821329 0.938294 0.837634 N 0.816477 0.021639 0.648433 N 0.556952 0.640171 0.861575 N 0.444144 0.648730 0.669873 N 0.944254 0.148650 0.669651 N 0.057003 0.140216 0.861412 N 0.316469 0.521603 0.648419 N 0.321350 0.438232 0.837570 N 0.161345 -0.017086 0.903792 N 0.659860 0.417399 0.699089 N 0.290239 0.283466 -0.019344 N 0.231273 0.161921 0.981134 N 0.231300 0.838100 0.481153 N 0.290254 0.716531 0.480646 N 0.659782 0.582647 0.198960 N 0.161360 1.017076 0.403770 N 0.321333 0.561711 0.337590 N 0.316429 0.478375 0.148377 N 0.057009 0.859806 0.361425 N 0.944280 0.851376 0.169635 F 0.699480 0.221227 0.584593 F 0.635471 0.439494 0.187745 F 0.902136 0.947264 0.388104 F 0.499078 0.482167 0.239710 F 0.498779 0.517852 0.740198 F 0.902139 0.052748 0.888099 F 0.635554 0.560586 0.688105 F 0.699457 0.778749 0.084707 F 0.199468 0.278766 0.084689 F 0.135530 0.060502 0.687845 F 0.402057 0.552746 0.888141 F 0.999095 0.017856 0.739793 F 0.999121 0.982159 0.239814 F 0.402081 0.447214 0.387963 F 0.135513 0.939476 0.187799 F 0.199504 0.721242 0.584758 Zn 0.844316 0.891994 0.037467 Zn 0.651886 0.410570 0.495660 Zn 0.651884 0.589452 0.995657 Zn 0.844314 0.108026 0.537459 Zn 0.344284 0.608000 0.537509 Zn 0.151894 0.089444 0.995641 Zn 0.151898 0.910573 0.495633 Zn 0.344308 0.392003 0.037459 #End of data_n # Attachment 'sra_meth.cif' data_39 _database_code_depnum_ccdc_archive 'CCDC 856355' _chemical_formula_sum sra_meth _cell_length_a 19.469094 _cell_length_b 16.935208 _cell_length_c 10.130558 _cell_angle_alpha 90.000238 _cell_angle_beta 110.720666 _cell_angle_gamma 89.999288 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.549686 0.530396 0.319466 H 0.453328 0.532806 0.299869 H 0.479937 0.528535 0.147436 H 0.855555 0.850829 0.374606 H 0.861294 0.909560 0.527077 H 0.932252 0.914370 0.449954 H 0.630485 0.410198 0.010851 H 0.552197 0.432522 0.060086 H 0.620072 0.363688 0.162941 H 0.727149 0.170973 0.702426 H 0.651232 0.157699 0.542228 H 0.658446 0.247910 0.641897 H 0.422299 0.245906 0.169113 H 0.563175 0.246949 0.378084 H 0.732758 0.046610 0.024672 H 0.744932 0.142541 0.258967 H 0.752308 0.559181 0.499845 H 0.249983 0.147425 0.261590 H 0.860816 0.240651 0.389889 H 0.776101 0.378667 0.349501 H 0.776102 0.621343 0.849483 H 0.860826 0.759336 0.889920 H 0.249990 0.852566 0.761627 H 0.752280 0.440814 -0.000122 H 0.744939 0.857439 0.759029 H 0.732730 0.953373 0.524698 H 0.563170 0.753048 0.878083 H 0.422291 0.754101 0.669120 H 0.658456 0.752081 0.141904 H 0.651218 0.842285 0.042221 H 0.727140 0.829040 0.202416 H 0.620066 0.636305 0.662950 H 0.552202 0.567464 0.560059 H 0.630505 0.589814 0.510853 H 0.932234 0.085601 0.950063 H 0.861218 0.090392 0.027065 H 0.855539 0.149164 0.874614 H 0.479936 0.471461 0.647445 H 0.453328 0.467193 0.799868 H 0.549689 0.469610 0.819457 H 0.049689 0.969599 0.819444 H 0.953328 0.967194 0.799862 H -0.020066 0.971463 0.647434 H 0.355538 0.649163 0.874611 H 0.361218 0.590394 0.027066 H 0.432233 0.585601 0.950062 H 0.130504 0.089816 0.510853 H 0.052203 0.067466 0.560060 H 0.120067 0.136307 0.662948 H 0.227135 0.329029 0.202422 H 0.151215 0.342283 0.042225 H 0.158451 0.252073 0.141900 H 0.922272 0.254086 0.669099 H 0.063159 0.253047 0.878071 H 0.232734 0.453369 0.524697 H 0.244934 0.357438 0.759029 H 0.252283 0.940804 -0.000135 H 0.749984 0.352560 0.761663 H 0.360823 0.259342 0.889921 H 0.276105 0.121344 0.849481 H 0.276109 0.878660 0.349493 H 0.360820 0.740645 0.389896 H 0.749978 0.647426 0.261595 H 0.252318 0.059182 0.499833 H 0.244933 0.642542 0.258983 H 0.232751 0.546615 0.024680 H 0.063181 0.746948 0.378094 H 0.922304 0.745903 0.169109 H 0.158441 0.747903 0.641900 H 0.151235 0.657696 0.542227 H 0.227152 0.670974 0.702424 H 0.120073 0.863686 0.162932 H 0.052200 0.932525 0.060085 H 0.130488 0.910202 0.010837 H 0.432249 0.414377 0.449946 H 0.361289 0.409559 0.527070 H 0.355553 0.350826 0.374600 H -0.020067 0.028529 0.147425 H 0.953341 0.032808 0.299874 H 0.049690 0.030390 0.319450 C 0.494326 0.506950 0.257797 C 0.871779 0.909513 0.425759 C 0.612367 0.419941 0.102399 C 0.690329 0.202943 0.607476 C 0.494613 0.418625 0.262988 C 0.458772 0.295639 0.218533 C 0.527949 0.296303 0.322962 C 0.828977 0.974041 0.330450 C 0.762650 0.037132 0.138149 C 0.768351 0.084021 0.253706 C 0.656276 0.484698 0.195520 C 0.722854 0.548974 0.386299 C 0.221708 0.092151 0.269014 C 0.733835 0.240427 0.528080 C 0.815126 0.255561 0.425667 C 0.772781 0.323364 0.404010 C 0.772781 0.676637 0.904013 C 0.815141 0.744437 0.925679 C 0.733853 0.759569 0.028077 C 0.221710 0.907842 0.769039 C 0.722842 0.451026 0.886317 C 0.656284 0.515298 0.695519 C 0.768340 0.915961 0.753742 C 0.762630 0.962845 0.638169 C 0.828973 0.025938 0.830447 C 0.527942 0.703695 0.822958 C 0.458765 0.704365 0.718536 C 0.494605 0.581376 0.762992 C 0.690325 0.797055 0.107492 C 0.612375 0.580057 0.602378 C 0.871750 0.090477 0.925785 C 0.494326 0.493047 0.757801 C 0.994330 -0.006958 0.757797 C 0.371750 0.590474 0.925785 C 0.112377 0.080059 0.602381 C 0.190319 0.297050 0.107492 C 0.994607 0.081373 0.762990 C 0.958753 0.204356 0.718529 C 0.027933 0.203695 0.822946 C 0.328973 0.525937 0.830449 C 0.262633 0.462842 0.638169 C 0.268339 0.415959 0.753744 C 0.156286 0.015299 0.695515 C 0.222843 0.951021 0.886308 C 0.721704 0.407840 0.769053 C 0.233848 0.259567 0.028075 C 0.315139 0.244441 0.925679 C 0.272782 0.176639 0.904010 C 0.272782 0.823362 0.404009 C 0.315127 0.755559 0.425671 C 0.233834 0.740428 0.528082 C 0.721705 0.592151 0.269022 C 0.222860 0.048973 0.386289 C 0.156280 0.984697 0.195514 C 0.268347 0.584018 0.253717 C 0.262644 0.537132 0.138152 C 0.328971 0.474037 0.330452 C 0.027952 0.796302 0.322964 C 0.958776 0.795636 0.218532 C 0.994612 0.918619 0.262984 C 0.190328 0.702944 0.607475 C 0.112372 0.919941 0.102389 C 0.371775 0.409510 0.425752 C 0.994329 1.006942 0.257789 N 0.438323 0.372997 0.180605 N 0.550244 0.374027 0.351009 N 0.801181 0.968088 0.187145 N 0.810442 0.044196 0.374870 N 0.681314 0.481565 0.338856 N 0.179340 0.051540 0.149519 N 0.790214 0.203451 0.504270 N 0.721458 0.313543 0.468637 N 0.721456 0.686456 0.968636 N 0.790218 0.796542 0.004309 N 0.179352 0.948457 0.649538 N 0.681311 0.518433 0.838860 N 0.810445 0.955789 0.874883 N 0.801162 0.031894 0.687147 N 0.550232 0.625972 0.851000 N 0.438319 0.627004 0.680618 N 0.938314 0.126995 0.680616 N 0.050233 0.125975 0.850988 N 0.301167 0.531890 0.687147 N 0.310442 0.455788 0.874889 N 0.181312 0.018431 0.838852 N 0.679347 0.448452 0.649552 N 0.290214 0.296541 0.004308 N 0.221455 0.186456 0.968630 N 0.221458 0.813544 0.468633 N 0.290212 0.703448 0.504281 N 0.679341 0.551540 0.149527 N 0.181322 0.981563 0.338850 N 0.310439 0.544191 0.374877 N 0.301173 0.468088 0.187147 N 0.050247 0.874026 0.351009 N 0.938323 0.872991 0.180598 Zn 0.836119 0.901979 0.061925 Zn 0.653700 0.403658 0.458692 Zn 0.653694 0.596345 0.958683 Zn 0.836093 0.098007 0.561918 Zn 0.336091 0.598012 0.561926 Zn 0.153692 0.096344 0.958674 Zn 0.153701 0.903654 0.458678 Zn 0.336114 0.401980 0.061927 #End of data_n # Attachment 'unc_F.cif' data_40 _database_code_depnum_ccdc_archive 'CCDC 856356' _chemical_formula_sum unc_F _cell_length_a 12.744202 _cell_length_b 8.017150 _cell_length_c 10.240923 _cell_angle_alpha 89.994346 _cell_angle_beta 78.151925 _cell_angle_gamma 89.900391 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.252599 0.342394 0.582315 H 0.219075 0.222551 0.828252 H 0.072791 0.079044 0.688068 H 0.469773 0.309714 0.463290 H -0.103921 0.731487 0.746730 H 0.758982 0.467355 0.711394 H 0.273123 0.105088 1.054663 H 0.321386 0.301224 0.264126 H 0.676118 0.802580 0.736521 H 0.724568 0.604538 -0.055322 H 0.240273 0.966120 0.287166 H 1.102666 0.229988 0.250973 H 0.529982 0.810876 0.537433 H 0.925366 0.580575 0.310961 H 0.778700 0.721380 0.169603 H 0.746822 0.842803 0.417736 C 0.287767 0.871447 0.687677 C 0.223568 0.105501 0.771065 C 0.150931 0.033146 0.703551 C 0.352218 0.637483 0.384670 C 0.412461 0.410208 0.453902 C 0.305041 0.427275 0.513692 C 0.005787 0.424205 0.570952 C -0.086452 0.613291 0.691915 C 0.845760 0.484003 0.674267 C 0.501954 0.285772 0.994890 C 0.344409 0.180523 1.059831 C 0.368387 0.276152 0.162833 C 0.629236 0.777150 0.837718 C 0.653204 0.680450 -0.059810 C 0.495431 0.785762 0.005410 C 0.153548 0.983212 0.324690 C 1.085493 0.112481 0.306791 C 0.993708 0.924309 0.428731 C 0.694500 0.928033 0.486398 C 0.587148 0.911328 0.546456 C 0.647221 0.138471 0.615433 C 0.847414 0.533930 0.295654 C 0.774643 0.604912 0.227446 C 0.711313 0.371302 0.311901 N 0.311557 0.999382 0.759898 N 0.192997 0.881401 0.651023 N 0.442482 0.547424 0.370072 N 0.266522 0.574286 0.467529 N 0.017165 0.574177 0.623967 N 0.906385 0.361467 0.595405 N 0.430968 0.188142 0.951562 N 0.470562 0.342799 0.119715 N 0.526975 0.843798 0.880930 N 0.566490 0.687426 0.048304 N 0.093160 0.861292 0.404175 N 0.982008 0.074004 0.375319 N 0.732906 0.075063 0.532319 N 0.557054 0.048662 0.630228 N 0.805872 0.382348 0.348916 N 0.687173 0.498313 0.238789 F 0.597472 0.322806 0.921049 F 0.089510 0.341326 0.500055 F 0.348767 0.782497 0.322721 F 0.356578 0.745744 0.651988 F 0.643051 0.245390 0.347908 F 0.650415 0.283714 0.677086 F 0.910084 0.841629 0.499751 F 0.399626 0.822049 0.079186 Zn 0.139935 0.713000 0.538469 Zn 0.544356 0.525808 0.196289 Zn 0.453997 0.027257 0.803196 Zn 0.859339 0.213547 0.461205 #End of data_n # Attachment 'unc_meth.cif' data_41 _database_code_depnum_ccdc_archive 'CCDC 856357' _chemical_formula_sum unc_meth _cell_length_a 13.228121 _cell_length_b 7.418706 _cell_length_c 11.826066 _cell_angle_alpha 90.000000 _cell_angle_beta 90.353378 _cell_angle_gamma 89.999932 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.306758 0.578166 0.700485 H 0.424411 0.682030 0.744343 H 0.396741 0.640886 0.595417 H 0.277907 0.914144 0.233926 H 0.412789 0.916862 0.253023 H 0.329822 0.977839 0.368713 H 0.085529 0.264282 0.360269 H 0.089689 0.504990 0.342220 H 0.970594 0.386456 0.333417 H 0.651799 0.189209 0.920532 H 0.664731 0.176733 0.071252 H 0.665277 0.394568 0.002110 H 0.259720 0.355722 0.486194 H 0.291714 0.290360 0.726296 H 0.137585 0.141004 0.592012 H 0.427851 0.284851 0.350493 H 0.102174 0.553429 0.752381 H 0.921831 0.353977 0.745448 H 0.287032 0.200829 0.929161 H 0.310608 0.347719 0.147387 H 0.689390 0.847710 0.852612 H 0.712969 0.700839 0.070839 H 0.078162 0.853975 0.254548 H 0.897824 0.053431 0.247609 H 0.572137 0.784846 0.649508 H 0.862415 0.640982 0.407985 H 0.708276 0.790366 0.273704 H 0.740262 0.855715 0.513803 H 0.334721 0.894571 0.997890 H 0.335260 0.676734 0.928748 H 0.348192 0.689210 0.079468 H 0.029404 0.886429 0.666582 H 0.910320 0.004996 0.657781 H 0.914461 0.764288 0.639722 H 0.670180 0.477833 0.631290 H 0.587205 0.416870 0.746966 H 0.722084 0.414124 0.766083 H 0.603251 0.140899 0.404585 H 0.575579 0.182039 0.255659 H 0.693229 0.078172 0.299516 C 0.363942 0.682771 0.678201 C 0.340032 0.884405 0.295639 C 0.044546 0.392659 0.378806 C 0.630801 0.257086 0.000912 C 0.314653 0.864501 0.671375 C 0.281661 0.151100 0.695874 C 0.206158 0.077808 0.627784 C 0.339919 0.691998 0.334916 C 0.383455 0.409356 0.360019 C 0.299746 0.443962 0.426227 C 0.030582 0.418891 0.503683 C 0.062198 0.492112 0.679974 C 0.972678 0.393978 0.676411 C 0.518109 0.266764 0.011937 C 0.356082 0.236608 0.976726 C 0.367788 0.309697 0.084186 C 0.632211 0.809690 0.915814 C 0.643916 0.736614 0.023272 C 0.481885 0.766759 0.988063 C 0.027315 0.893974 0.323581 C 0.937796 0.992110 0.320021 C 0.969411 0.918895 0.496312 C 0.700233 0.943961 0.573771 C 0.616529 0.909349 0.639979 C 0.660069 0.191999 0.665077 C 0.793840 0.577804 0.372210 C 0.718333 0.651108 0.304125 C 0.685337 0.364504 0.328623 C 0.369197 0.757083 0.999089 C 0.955456 0.892654 0.621188 C 0.659959 0.384402 0.704361 C 0.636047 0.182774 0.321803 N 0.349622 0.015624 0.722880 N 0.227836 0.896752 0.612848 N 0.408135 0.565710 0.302380 N 0.272615 0.622663 0.409737 N 0.098000 0.508508 0.570746 N 0.953142 0.348826 0.564783 N 0.451573 0.210324 0.931690 N 0.470442 0.329734 0.105610 N 0.529552 0.829727 0.894387 N 0.548425 0.710330 0.068310 N 0.046852 0.848821 0.435210 N 0.901991 0.008516 0.429254 N 0.727368 0.122665 0.590254 N 0.591855 0.065705 0.697613 N 0.772158 0.396753 0.387145 N 0.650370 0.515632 0.277124 Zn 0.165245 0.726944 0.505009 Zn 0.521247 0.544452 0.194725 Zn 0.478748 0.044454 0.805275 Zn 0.834741 0.226941 0.494989 #End of data_n # Attachment 'unh_F.cif' data_42 _database_code_depnum_ccdc_archive 'CCDC 856358' _chemical_formula_sum unh_F _cell_length_a 14.953554 _cell_length_b 14.953554 _cell_length_c 8.838212 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.852162 0.672611 0.425441 H 0.330071 0.182508 0.764441 H 0.669835 0.817662 0.264365 H 0.147777 0.327372 0.925555 H 0.818480 0.146462 0.098688 H 0.978170 0.626817 0.239638 H 0.374133 0.351288 0.572526 H 0.625818 0.648784 0.072670 H 0.021793 0.373191 0.739756 H 0.649036 0.021498 0.908269 H 0.123959 0.545222 0.018615 H 0.442748 0.564591 0.343351 H 0.557217 0.435422 0.843329 H 0.876157 0.454921 0.518534 H 0.430146 0.880037 0.681416 H 0.212380 0.672829 0.265359 H 0.320910 0.532564 0.595230 H 0.679022 0.467368 0.095216 H 0.787594 0.327258 0.765258 H 0.464227 0.788865 0.929629 H 0.535680 0.211218 0.429795 H 0.569779 0.120076 0.181550 H 0.350838 0.978509 0.408251 H 0.181490 0.853570 0.598819 C 0.751618 0.438580 0.311038 C 0.562819 0.313771 0.644152 C 0.437117 0.686323 0.144087 C 0.248343 0.561410 0.811096 C 0.686977 0.247931 0.979375 C 0.836102 0.599702 0.371833 C 0.402407 0.238494 0.708611 C 0.597516 0.761637 0.208553 C 0.163854 0.400288 0.871944 C 0.762445 0.162847 0.043115 C 0.898707 0.577625 0.281764 C 0.423628 0.321633 0.615664 C 0.576316 0.678452 0.115699 C 0.101253 0.422375 0.781866 C 0.678734 0.100687 0.951191 C 0.025438 0.446225 0.340007 C 0.551468 0.581198 0.662376 C 0.448488 0.418799 0.162361 C 0.974555 0.553852 0.840006 C 0.418796 0.972197 1.003178 C 0.103463 0.529193 0.138846 C 0.462405 0.565886 0.463429 C 0.537544 0.434083 0.963411 C 0.896579 0.470927 0.638778 C 0.430579 0.898176 0.801913 C 0.148006 0.592736 0.262540 C 0.401627 0.550293 0.589519 C 0.598304 0.449639 0.089492 C 0.851991 0.407365 0.762459 C 0.447041 0.852238 0.926264 C 0.552856 0.147832 0.426389 C 0.569341 0.101885 0.302015 C 0.581052 0.027835 0.503245 C 0.321162 0.899336 0.451160 C 0.237511 0.837171 0.543171 C 0.312979 0.752118 0.479397 N 0.741006 0.509844 0.389635 N 0.492321 0.233232 0.725731 N 0.507589 0.766918 0.225593 N 0.258975 0.490135 0.889723 N 0.767945 0.258163 0.060030 N 0.843126 0.473245 0.243091 N 0.527544 0.369567 0.574441 N 0.472400 0.630487 0.074476 N 0.156848 0.526737 0.743174 N 0.630714 0.156634 0.910561 N 0.021896 0.434271 0.188483 N 0.559466 0.583754 0.510303 N 0.440494 0.416246 0.010273 N 0.978133 0.565836 0.688467 N 0.414449 0.978034 0.851308 N 0.097184 0.538644 0.392968 N 0.459726 0.560294 0.718526 N 0.540196 0.439657 0.218486 N 0.902788 0.461422 0.892917 N 0.439295 0.900425 0.056720 N 0.560585 0.099594 0.556834 N 0.585431 0.022019 0.351366 N 0.369199 0.843389 0.410496 N 0.232034 0.741873 0.560114 F 0.959734 0.370981 0.431188 F 0.629854 0.596308 0.751228 F 0.370102 0.403728 0.251195 F 0.040266 0.629062 0.931237 F 0.405401 0.035395 0.094601 F 0.674669 0.341751 0.294556 F 0.659424 0.333221 0.626735 F 0.340521 0.666838 0.126605 F 0.325314 0.658229 0.794618 F 0.667319 0.324934 0.961933 F 0.332684 0.675121 0.461949 F 0.594450 0.964578 0.594583 Zn 0.515991 0.115905 0.762690 Zn 0.885106 0.398901 0.097660 Zn 0.114913 0.601143 0.597753 Zn 0.483927 0.884211 0.262602 Zn 0.599072 0.483888 0.424932 Zn 0.400908 0.516123 0.924971 #End of data_n # Attachment 'unh_meth.cif' data_43 _database_code_depnum_ccdc_archive 'CCDC 856359' _chemical_formula_sum unh_meth _cell_length_a 15.696474 _cell_length_b 15.696474 _cell_length_c 9.698975 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.606662 0.320746 0.152553 H 0.678761 0.282940 0.488056 H 0.321291 0.717162 -0.011890 H 0.393343 0.679248 0.652552 H 0.723354 0.398258 0.821686 H 0.585818 0.303261 0.333374 H 0.700835 0.287594 0.668473 H 0.299167 0.712398 0.168506 H 0.414189 0.696737 0.833372 H 0.715365 0.415267 0.001636 H 0.668194 0.269516 0.249688 H 0.731148 0.399591 0.575913 H 0.268860 0.600453 0.075815 H 0.331816 0.730479 0.749689 H 0.604699 0.334817 0.905228 H 0.971702 0.288862 0.331709 H 0.719344 0.670181 0.691674 H 0.280658 0.329817 0.191668 H 0.028303 0.711131 0.831722 H 0.328472 0.046199 0.017373 H 0.881128 0.309857 0.412604 H 0.684280 0.552713 0.766958 H 0.315724 0.447286 0.266961 H 0.118876 0.690132 0.912599 H 0.445615 0.130934 0.091785 H -0.005529 0.341194 0.502277 H 0.659401 0.638740 0.857759 H 0.340605 0.361253 0.357755 H 1.005533 0.658789 0.002283 H 0.360555 1.020642 0.184802 H 0.822320 0.636961 0.437970 H 0.365851 0.188448 0.775712 H 0.634160 0.811544 0.275702 H 0.177673 0.363047 0.937998 H 0.811248 0.177220 0.111608 H 0.950960 0.608969 0.267957 H 0.395290 0.347362 0.609390 H 0.604709 0.652632 0.109377 H 0.049042 0.391041 0.767982 H 0.653758 0.049108 0.942471 H 0.082122 0.577754 0.063683 H 0.441730 0.527081 0.398791 H 0.558273 0.472913 0.898789 H 0.917921 0.422255 0.563667 H 0.479762 0.915813 0.731214 H 0.158038 0.676132 0.314207 H 0.333006 0.494884 0.643119 H 0.666996 0.505108 0.143117 H 0.841980 0.323859 0.814200 H 0.505184 0.836631 0.977526 H 0.494834 0.163379 0.477539 H 0.520248 0.084190 0.231225 H 0.346249 0.950894 0.442498 H 0.188767 0.822768 0.611628 H 0.639464 -0.020642 0.684796 H 0.554394 0.869067 0.591791 H 0.671532 0.953788 0.517362 H 0.395336 0.665217 0.405217 H 0.284659 0.584737 0.501585 H 0.276684 0.601774 0.321657 C 0.643290 0.324590 0.252615 C 0.676877 0.319755 0.585373 C 0.323141 0.680280 0.085377 C 0.356714 0.675403 0.752616 C 0.684166 0.359552 0.917829 C 0.962113 0.340505 0.400041 C 0.661362 0.609232 0.754316 C 0.338639 0.390765 0.254314 C 0.037890 0.659483 0.900044 C 0.389882 0.051049 0.080907 C 0.727153 0.425912 0.282310 C 0.575932 0.302768 0.617130 C 0.424072 0.697243 0.117133 C 0.272848 0.574082 0.782309 C 0.699348 0.274684 0.951062 C 0.808728 0.573516 0.373856 C 0.429303 0.238274 0.711534 C 0.570704 0.761728 0.211527 C 0.191273 0.426490 0.873876 C 0.762368 0.191551 0.046410 C 0.871943 0.560138 0.288349 C 0.443352 0.315993 0.627761 C 0.556645 0.684004 0.127757 C 0.128056 0.439870 0.788368 C 0.685425 0.128566 0.961043 C 0.012230 0.440698 0.335006 C 0.564638 0.569531 0.681112 C 0.435366 0.430463 0.181104 C 0.987771 0.559294 0.835003 C 0.431069 0.994357 1.010549 C 0.068905 0.549745 0.169794 C 0.463812 0.533030 0.507329 C 0.536196 0.466967 1.007328 C 0.931109 0.450251 0.669787 C 0.471020 0.931082 0.839126 C 0.109053 0.597352 0.293313 C 0.411779 0.521456 0.627907 C 0.588225 0.478538 0.127902 C 0.890957 0.402641 0.793307 C 0.479669 0.889506 0.960580 C 0.520355 0.110486 0.460590 C 0.528984 0.068925 0.339144 C 0.568942 0.005643 0.510552 C 0.314588 0.871436 0.461049 C 0.237643 0.808442 0.546412 C 0.300667 0.725323 0.451043 C 0.610131 0.948951 0.580903 C 0.315868 0.640472 0.417799 N 0.717662 0.489001 0.369576 N 0.512888 0.230094 0.704348 N 0.487127 0.769915 0.204343 N 0.282340 0.510995 0.869584 N 0.770949 0.283474 0.039621 N 0.819989 0.467288 0.229610 N 0.535510 0.355765 0.567142 N 0.464487 0.644236 0.067136 N 0.180012 0.532711 0.729622 N 0.646487 0.181554 0.899822 N 0.005352 0.451108 0.196565 N 0.559820 0.560449 0.541055 N 0.440187 0.439550 0.041051 N 0.994647 0.548889 0.696557 N 0.443160 0.999588 0.871004 N 0.074584 0.527838 0.398333 N 0.476083 0.546512 0.738663 N 0.523919 0.453481 0.238660 N 0.925422 0.472151 0.898332 N 0.452432 0.928127 0.069809 N 0.547584 0.071876 0.569812 N 0.556850 0.000413 0.371010 N 0.353525 0.818455 0.399811 N 0.229060 0.716522 0.539605 Zn 0.535758 0.120925 0.761066 Zn 0.880545 0.416321 0.092129 Zn 0.119462 0.583681 0.592139 Zn 0.464255 0.879081 0.261068 Zn 0.586317 0.466771 0.429004 Zn 0.413683 0.533227 0.929009 #End of data_n # Attachment 'uni_F.cif' data_44 _database_code_depnum_ccdc_archive 'CCDC 856360' _chemical_formula_sum uni_F _cell_length_a 14.759548 _cell_length_b 9.044751 _cell_length_c 14.198034 _cell_angle_alpha 89.998754 _cell_angle_beta 118.946776 _cell_angle_gamma 90.002439 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.833320 0.491622 0.925434 H 0.645026 0.438954 0.920709 H 0.696347 0.705227 0.119433 H 0.714916 0.440623 0.232437 H 0.107288 0.820778 0.899805 H 0.228877 0.570477 0.003072 H 0.089120 0.501531 0.721504 H 0.992286 0.236606 0.729366 H 0.910500 0.678010 0.553031 H 0.897974 0.587373 0.734280 H 0.441151 0.369602 0.845131 H 0.261861 0.282049 0.660620 H 0.738126 0.782089 0.339355 H 0.558876 0.869676 0.154810 H 0.102048 0.087397 0.265753 H 0.089476 0.178010 0.446974 H 0.007656 0.736608 0.270646 H 0.910879 1.001564 0.278571 H 0.771138 0.070490 0.996926 H 0.892751 0.320770 0.100210 H 0.285084 0.940551 0.767548 H 0.303647 0.205228 0.880500 H 0.354975 0.938978 0.079221 H 0.166707 0.991559 0.074594 C 0.485973 0.526486 0.049056 C 0.637156 0.624205 0.111342 C 0.646430 0.493677 0.166373 C 0.039612 0.636577 0.047798 C 0.100895 0.739653 0.954238 C 0.159573 0.614882 0.003745 C 0.949789 0.340474 0.495577 C 0.038862 0.424961 0.656676 C 0.991237 0.294534 0.660557 C 0.687561 0.775003 0.882192 C 0.771003 0.569523 0.912658 C 0.676799 0.543123 0.908904 C 0.880965 0.936505 0.690671 C 0.900246 0.744859 0.612170 C 0.894040 0.699415 0.702167 C 0.301182 0.631578 0.691062 C 0.380758 0.437692 0.781128 C 0.291690 0.394040 0.689389 C 0.708305 0.894077 0.310581 C 0.619260 0.937752 0.218826 C 0.698813 0.131600 0.308912 C 0.105970 0.199450 0.297854 C 0.099744 0.244872 0.387843 C 0.118991 0.436523 0.309335 C 0.323210 0.043115 0.091065 C 0.229030 0.069457 0.087353 C 0.312463 0.274990 0.117844 C 0.008733 0.794559 0.339472 C 0.961124 0.924991 0.343381 C 0.050198 0.840485 0.504470 C 0.840442 0.114910 0.996252 C 0.899141 0.239661 0.045769 C 0.960400 0.136582 0.952186 C 0.353579 0.993618 0.833609 C 0.362830 0.124167 0.888615 C 0.514008 0.026521 0.950936 N 0.532886 0.645189 0.035535 N 0.548006 0.430432 0.124905 N 0.023391 0.752874 0.983470 N 0.118667 0.548142 0.063711 N 0.011611 0.454059 0.549420 N 0.934279 0.239955 0.555732 N 0.777289 0.719985 0.895876 N 0.623355 0.676741 0.888541 N 0.892086 0.898497 0.605823 N 0.881070 0.824356 0.751857 N 0.385707 0.591412 0.781633 N 0.241055 0.520431 0.631894 N 0.758935 0.020460 0.368083 N 0.614306 0.091453 0.218323 N 0.118928 0.324398 0.248158 N 0.107864 0.398504 0.394178 N 0.376648 0.176738 0.111441 N 0.222747 0.219892 0.104186 N 0.065696 0.739952 0.444289 N 0.988403 0.954076 0.450650 N 0.881336 0.048178 0.936271 N 0.976651 0.252876 0.016531 N 0.452008 0.930410 0.875104 N 0.467108 0.145203 0.964426 F 0.278995 0.772483 0.661188 F 0.870987 0.076857 0.712886 F 0.664253 0.918254 0.863555 F 0.909342 0.325755 0.389095 F 0.978378 0.606644 0.090926 F 0.384400 0.501754 0.987822 F 0.615604 0.001807 0.012168 F 0.021607 0.106626 0.909041 F 0.090672 0.825733 0.610929 F 0.335779 0.418258 0.136487 F 0.128949 0.576908 0.287141 F 0.720993 0.272526 0.338818 Zn 0.491991 0.721517 0.886981 Zn 0.884140 0.842322 0.891759 Zn 0.107143 0.537777 0.499560 Zn 0.892854 0.037779 0.500453 Zn 0.115918 0.342313 0.108273 Zn 0.508010 0.221531 0.112987 #End of data_n # Attachment 'uni_meth.cif' data_45 _database_code_depnum_ccdc_archive 'CCDC 856361' _chemical_formula_sum uni_meth _cell_length_a 16.422800 _cell_length_b 7.284993 _cell_length_c 16.009324 _cell_angle_alpha 90.001661 _cell_angle_beta 120.172936 _cell_angle_gamma 89.996706 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.351350 0.481304 0.011410 H 0.351220 0.482640 0.898552 H 0.359068 0.696362 0.958305 H 0.001970 0.571354 0.155236 H 0.893329 0.615237 0.044450 H 0.967532 0.805079 0.111770 H 0.846217 0.289107 0.349623 H 0.956403 0.313854 0.351662 H 0.897177 0.515216 0.359536 H 0.589901 0.031536 0.815610 H 0.602131 0.968138 0.714037 H 0.698337 0.080838 0.815734 H 0.723545 0.127487 0.628551 H 0.816617 0.241183 0.620655 H 0.829826 0.187091 0.737892 H 0.259502 0.876978 0.584436 H 0.364684 0.810008 0.584352 H 0.374686 0.932791 0.686471 H 0.815798 0.439295 0.896951 H 0.655137 0.392187 0.913295 H 0.697815 0.606030 0.064453 H 0.687956 0.415750 0.210879 H 0.053305 0.714611 0.854463 H 0.201432 0.540608 0.014010 H 0.137287 0.424102 0.707288 H 0.984691 0.230220 0.695069 H 0.897060 0.622834 0.562193 H 0.905380 0.536231 0.737135 H 0.432558 0.311132 0.829554 H 0.253641 0.235680 0.671664 H 0.746344 0.735662 0.328374 H 0.567430 0.811100 0.170454 H 0.094620 0.036306 0.262847 H 0.102939 0.122815 0.437806 H 0.015295 0.730214 0.304956 H 0.862675 0.924088 0.292734 H 0.798524 0.040643 0.985966 H 0.946590 0.214599 0.145525 H 0.312072 0.915676 0.789129 H 0.302188 0.106002 0.935540 H 0.344868 0.892155 0.086724 H 0.184211 0.939267 0.103083 H 0.625355 0.432855 0.313451 H 0.635271 0.310163 0.415561 H 0.740512 0.376983 0.415530 H 0.170141 0.687095 0.262126 H 0.183363 0.741282 0.379357 H 0.276434 0.627524 0.371453 H 0.301661 0.580870 0.184252 H 0.397838 0.468147 0.285967 H 0.410119 0.531512 0.184419 H 0.102869 0.015300 0.640457 H 0.043563 0.814058 0.648351 H 0.153763 0.789074 0.650398 H 0.032455 0.305100 0.888275 H 0.106650 0.115261 0.955568 H 0.998001 0.071432 0.844782 H 0.640948 0.196369 0.041699 H 0.648780 0.982632 0.101438 H 0.648642 0.981284 0.988580 C 0.381785 0.549526 0.970978 C 0.968130 0.659756 0.089539 C 0.913255 0.368314 0.382173 C 0.640835 0.978332 0.794618 C 0.801794 0.137144 0.662374 C 0.332934 0.826046 0.631481 C 0.487190 0.535458 0.026971 C 0.635884 0.565083 0.069596 C 0.630841 0.473555 0.142951 C 0.020669 0.645279 0.035549 C 0.059975 0.676344 0.924251 C 0.134101 0.592379 0.004145 C 0.964096 0.352094 0.490210 C 0.070683 0.381957 0.643215 C 0.993986 0.288889 0.636955 C 0.677352 0.793353 0.839001 C 0.759117 0.537516 0.883073 C 0.679175 0.513734 0.890695 C 0.842404 0.953273 0.661361 C 0.883330 0.709695 0.610268 C 0.887047 0.666330 0.696639 C 0.333522 0.645428 0.676895 C 0.383974 0.400685 0.769332 C 0.295570 0.362832 0.690819 C 0.704415 0.862821 0.309187 C 0.616015 0.900680 0.230667 C 0.666466 0.145454 0.323069 C 0.112950 0.166387 0.303362 C 0.116660 0.209695 0.389739 C 0.157579 0.453321 0.338654 C 0.320826 0.013720 0.109324 C 0.240890 0.037503 0.116947 C 0.322636 0.293348 0.161010 C 0.005980 0.788866 0.363057 C 0.929285 0.881946 0.356800 C 0.035880 0.852101 0.509797 C 0.865858 0.092422 0.995845 C 0.939968 0.176367 0.075753 C 0.979319 0.145280 0.964482 C 0.369164 0.973508 0.857054 C 0.364100 0.065068 0.930395 C 0.512802 0.035489 0.973028 C 0.667066 0.326124 0.368468 C 0.198176 0.637203 0.337652 C 0.359159 0.478341 0.205385 C 0.086733 0.868393 0.617848 C 0.031854 0.159791 0.910492 C 0.618216 0.049538 0.029014 N 0.544859 0.601773 0.996182 N 0.536453 0.455286 0.116035 N 0.988216 0.707560 0.944285 N 0.109211 0.572955 0.074833 N 0.051624 0.419339 0.550218 N 0.926351 0.270373 0.539886 N 0.757567 0.714756 0.851011 N 0.628402 0.676048 0.863287 N 0.855782 0.891293 0.589193 N 0.861556 0.820796 0.728485 N 0.406760 0.579580 0.760255 N 0.264240 0.518097 0.633261 N 0.735751 0.018112 0.366727 N 0.593238 0.079591 0.239723 N 0.138433 0.320873 0.271529 N 0.144196 0.391270 0.410823 N 0.371590 0.176021 0.136720 N 0.242430 0.214741 0.149000 N 0.073619 0.770390 0.460129 N 0.948349 0.919363 0.449796 N 0.890766 0.072981 0.925181 N 0.011761 0.207554 0.055751 N 0.463554 0.955257 0.883972 N 0.455128 0.101801 0.003801 Zn 0.511542 0.712432 0.867719 Zn 0.866483 0.833935 0.853938 Zn 0.140831 0.532267 0.513835 Zn 0.859130 0.032266 0.486181 Zn 0.133511 0.333916 0.146083 Zn 0.488441 0.212478 0.132260 #End of data_n # Attachment 'unj_F.cif' data_46 _database_code_depnum_ccdc_archive 'CCDC 856362' _chemical_formula_sum unj_F _cell_length_a 13.399808 _cell_length_b 10.664047 _cell_length_c 13.618983 _cell_angle_alpha 89.996603 _cell_angle_beta 117.532263 _cell_angle_gamma 90.007003 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.750830 0.459647 0.006960 H 0.790093 0.567205 0.229963 H 0.603654 0.405539 0.164463 H 0.172948 0.722653 0.909551 H 0.115974 0.555173 0.035115 H 0.042655 0.393740 0.789834 H 0.917031 0.238513 0.603519 H 0.101843 0.230122 0.545387 H 0.253413 0.304752 0.763373 H 0.521627 0.394469 0.925919 H 0.108185 0.037619 0.147423 H 0.034905 0.119264 0.301344 H 0.965093 0.619233 0.698558 H 0.891855 0.537481 0.852460 H 0.478339 0.894436 0.073923 H 0.746632 0.804721 0.236671 H 0.898154 0.730088 0.454631 H 0.082956 0.738525 0.396471 H 0.957416 0.893754 0.210131 H 0.884005 0.055087 0.964737 H 0.827128 0.222545 0.090352 H 0.396377 0.905603 0.835480 H 0.209965 0.067238 0.769972 H 0.249204 0.959701 0.992936 C 0.845150 0.283868 0.314771 C 0.786380 0.466760 0.246910 C 0.694329 0.387370 0.214122 C 0.289523 0.452530 0.953843 C 0.201104 0.625557 0.935805 C 0.171858 0.542454 -0.003163 C 0.038511 0.100960 0.838473 C 0.027612 0.291676 0.783628 C 0.967150 0.215727 0.692024 C 0.201898 0.508157 0.573098 C 0.147506 0.318972 0.577203 C 0.221148 0.355925 0.684297 C 0.571840 0.678828 0.887979 C 0.561572 0.483928 0.923582 C 0.673951 0.516238 0.963472 C 0.127688 0.331961 0.199070 C 0.105492 0.132150 0.178809 C 0.070082 0.171857 0.254821 C 0.929970 0.671861 0.745114 C 0.894574 0.632080 0.821125 C 0.872387 0.831936 0.800914 C 0.326089 0.016260 0.036436 C 0.438474 0.983924 0.076310 C 0.428282 0.178799 0.112032 C 0.778895 0.855915 0.315717 C 0.852501 0.818934 0.422798 C 0.798170 0.008140 0.426925 C 0.032856 0.715733 0.307971 C 0.972444 0.791678 0.216355 C 0.961536 0.600947 0.161513 C 0.828216 0.042366 1.003064 C 0.798967 0.125468 0.064141 C 0.710575 0.952428 0.046130 C 0.305706 0.887401 0.785813 C 0.213672 0.966784 0.753030 C 0.154867 0.783881 0.685190 N 0.883278 0.398528 0.311815 N 0.733248 0.268705 0.258265 N 0.277298 0.565966 0.908594 N 0.229673 0.430067 0.008110 N 0.073101 0.216176 0.877773 N 0.974723 0.092324 0.728488 N 0.136136 0.418164 0.506254 N 0.255824 0.478252 0.680585 N 0.496449 0.589638 0.874459 N 0.679613 0.642430 0.940033 N 0.142440 0.236602 0.143340 N 0.084660 0.301354 0.267039 N 0.915414 0.801341 0.732936 N 0.857656 0.736512 0.856636 N 0.320486 0.142454 0.059944 N 0.503631 0.089617 0.125494 N 0.744244 0.978229 0.319436 N 0.863880 0.918129 0.493745 N 0.025285 0.592340 0.271493 N 0.926984 0.716164 0.122210 N 0.770398 0.929972 0.991820 N 0.722809 0.065838 0.091383 N 0.266773 0.768732 0.741694 N 0.116737 0.898537 0.688151 F 0.154198 0.449781 0.188037 F 0.542255 0.796278 0.852582 F 0.212306 0.620539 0.535663 F 0.067511 0.999986 0.905411 F 0.353684 0.364232 0.939633 F 0.916191 0.189843 0.370026 F 0.083811 0.689854 0.629957 F 0.646456 0.864114 0.060386 F 0.932551 0.499972 0.094597 F 0.787749 0.120525 0.464376 F 0.457966 0.296210 0.147499 F 0.845862 0.949705 0.811955 Zn 0.192500 0.255546 0.029497 Zn 0.042124 0.429529 0.346520 Zn 0.332474 0.603161 0.799248 Zn 0.667656 0.103085 0.200708 Zn 0.957922 0.929539 0.653459 Zn 0.807650 0.755471 0.970482 #End of data_n # Attachment 'unj_meth.cif' data_47 _database_code_depnum_ccdc_archive 'CCDC 856363' _chemical_formula_sum unj_meth _cell_length_a 14.130549 _cell_length_b 11.208549 _cell_length_c 14.290273 _cell_angle_alpha 89.997192 _cell_angle_beta 119.031040 _cell_angle_gamma 90.005725 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.942029 0.112065 0.438127 H 1.029788 0.169471 0.389855 H 0.922853 0.065344 0.311084 H 0.306546 0.237555 0.876786 H 0.431662 0.286984 -0.014671 H 0.384974 0.348259 0.852998 H 0.019132 0.929782 0.938008 H 0.153281 0.992959 1.015178 H 0.121660 0.894943 0.903706 H 0.242042 0.596672 0.437079 H 0.364798 0.581371 0.563490 H 0.262993 0.687750 0.550030 H 0.448751 0.766720 0.704094 H 0.582737 0.747869 0.718984 H 0.560357 0.856042 0.799530 H 0.283491 0.450487 0.206979 H 0.298227 0.432648 0.338982 H 0.193474 0.528147 0.242810 H 0.724427 0.521532 0.058444 H 0.819692 0.528344 0.257536 H 0.637213 0.381221 0.194881 H 0.222256 0.690901 0.920075 H 0.159576 0.533961 0.033574 H 0.051539 0.357067 0.809067 H 0.932347 0.209674 0.630697 H 0.042027 0.303227 0.520707 H 0.185343 0.354836 0.733264 H 0.505228 0.482916 0.983617 H 0.036896 0.116896 0.056266 H -0.027011 0.169263 0.207295 H 1.026981 0.669245 0.792625 H 0.963095 0.616844 0.943689 H 0.494780 0.982919 0.016354 H 0.814653 0.854840 0.266710 H 0.957962 0.803191 0.479245 H 0.067667 0.709644 0.369298 H 0.948502 0.857054 0.190952 H 0.840449 0.034042 0.966456 H 0.777698 0.190890 0.079946 H 0.362792 0.881271 0.805105 H 0.180274 0.028345 0.742423 H 0.275561 1.021596 0.941496 H 0.806572 0.028155 0.757231 H 0.701794 0.932693 0.661076 H 0.716588 0.950491 0.793040 H 0.439681 0.356017 0.200510 H 0.417350 0.247798 0.281046 H 0.551305 0.266712 0.295899 H 0.737062 0.187712 0.450002 H 0.635227 0.081324 0.436550 H 0.758003 0.096593 0.562963 H 0.878301 0.394966 0.096259 H 0.846738 0.492971 -0.015212 H 0.980857 0.429727 0.061988 H 0.615053 0.848207 0.147013 H 0.568253 0.787072 1.014610 H 0.693369 0.737479 0.123088 H 0.077152 0.565368 0.688886 H -0.029774 0.669477 0.610137 H 0.057966 0.612075 0.561836 C 0.944773 0.143999 0.365369 C 0.358655 0.317983 0.910961 C 0.089445 0.968382 0.932966 C 0.275729 0.596938 0.525469 C 0.536756 0.765280 0.762777 C 0.238203 0.442731 0.252350 C 0.870107 0.247657 0.313527 C 0.813572 0.430952 0.264118 C 0.723951 0.358302 0.235533 C 0.300139 0.416665 0.932835 C 0.235758 0.594254 0.934345 C 0.206737 0.516916 -0.007849 C 0.057921 0.074738 0.860030 C 0.042117 0.259311 0.803616 C 0.981598 0.186354 0.715897 C 0.222342 0.503370 0.558791 C 0.111090 0.365022 0.554808 C 0.182426 0.391904 0.660626 C 0.561632 0.672621 0.847151 C 0.545430 0.540054 0.950931 C 0.654488 0.561137 0.988737 C 0.161263 0.339419 0.212531 C 0.066606 0.186283 0.118562 C 0.034923 0.213095 0.193854 C 0.965083 0.713109 0.806094 C 0.933411 0.686228 0.881417 C 0.838775 0.839399 0.787476 C 0.345498 0.061149 0.011232 C 0.454587 1.040051 0.049046 C 0.438388 0.172606 0.152849 C 0.817569 0.891887 0.339342 C 0.888905 0.864981 0.445169 C 0.777669 0.003355 0.441219 C 0.018419 0.686321 0.284100 C 0.957905 0.759311 0.196383 C 0.942096 0.574743 0.139942 C 0.793253 0.016944 1.007880 C 0.764207 0.094221 0.065685 C 0.699855 0.916613 0.067157 C 0.276067 0.858331 0.764441 C 0.186413 0.930972 0.735857 C 0.129903 0.747679 0.686461 C 0.761846 0.942760 0.747696 C 0.463291 0.265257 0.237238 C 0.724302 0.096929 0.474566 C 0.910531 0.468390 0.067010 C 0.641322 0.817940 0.088974 C 0.055238 0.644009 0.634602 N 0.905221 0.360134 0.312137 N 0.759841 0.242637 0.266777 N 0.293806 0.530103 0.896565 N 0.247883 0.405054 -0.008671 N 0.090599 0.188122 0.894001 N 0.991674 0.069794 0.751797 N 0.136800 0.435386 0.490575 N 0.252353 0.479756 0.662842 N 0.486847 0.610235 0.861052 N 0.664226 0.645548 0.923195 N 0.146615 0.265962 0.130755 N 0.094637 0.310169 0.252829 N 0.905384 0.810172 0.747150 N 0.853427 0.765924 0.869242 N 0.335815 0.145538 0.076796 N 0.513175 0.110223 0.138924 N 0.747632 0.979735 0.337167 N 0.863204 0.935367 0.509421 N 0.008339 0.569771 0.248169 N 0.909420 0.688129 0.105994 N 0.752161 0.905044 1.008628 N 0.706183 0.030062 0.103426 N 0.240168 0.742671 0.733214 N 0.094781 0.860143 0.687835 Zn 0.207988 0.251012 0.033113 Zn 0.048654 0.418794 0.333810 Zn 0.327667 0.593215 0.784773 Zn 0.672350 0.093187 0.215221 Zn 0.951371 0.918794 0.666197 Zn 0.792069 0.751020 0.966867 #End of data_n # Attachment 'zni_F.cif' data_48 _database_code_depnum_ccdc_archive 'CCDC 856364' _chemical_formula_sum zni_F _cell_length_a 17.085184 _cell_length_b 17.088614 _cell_length_c 16.956959 _cell_angle_alpha 98.445305 _cell_angle_beta 98.446463 _cell_angle_gamma 135.294978 _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H 0.575833 0.054554 0.058288 H 0.412480 0.811475 0.961788 H 0.885085 0.219293 0.171595 H 0.200732 0.541956 0.884486 H 0.986931 0.358405 0.354453 H 0.599806 0.819456 1.003442 H 0.424342 0.976144 0.215835 H 0.299131 0.494625 0.201676 H 0.298695 0.090973 0.795918 H 0.238680 0.535972 0.691355 H 0.844086 0.552740 0.300571 H 0.803149 0.594209 0.800656 H 0.786259 -0.010820 0.192447 H 0.743988 0.047977 0.701204 H 0.341589 0.048991 0.295551 H 0.761978 0.218085 0.785389 H 0.721052 0.004666 0.038201 H 0.969488 0.681747 0.956890 H 0.931540 0.719102 0.456766 H 0.255144 0.471268 0.537487 H 0.226482 0.174268 0.716300 H 0.469267 0.512388 0.285582 H 0.813803 0.592056 -0.007031 H 0.567383 0.049487 0.710426 H 0.341486 0.857416 0.288816 H 0.107625 0.091795 0.788910 H 0.300024 0.317530 0.210765 H 0.070225 0.348453 0.502730 H 0.842678 0.563445 0.493439 H 0.003729 0.629563 0.640200 H 0.119739 0.252780 0.878723 H 0.375147 0.241737 0.125175 H 0.491642 0.124865 0.625167 H 0.502799 0.869800 0.378527 H 0.609654 0.736261 0.855032 H 0.880581 0.753315 0.139985 H 0.659338 0.307533 0.109606 H 0.309252 0.909729 0.857605 H 1.048512 0.439296 0.150599 H 0.689063 0.798386 0.650807 H 0.160888 0.059754 0.358077 H 0.793123 0.950772 0.384438 H 0.557563 0.409217 0.609342 H 0.064927 0.734689 0.826018 H 0.987688 0.296970 0.821633 H 0.481616 0.169887 0.178105 H 0.419983 0.231646 0.677937 H 0.547865 0.738477 0.320985 H 0.469150 0.634674 0.671889 H 0.986227 0.815260 0.325625 H 0.861374 0.456261 0.041252 H 0.565516 0.098656 0.902712 H 0.205172 0.669409 0.102028 H 0.919490 0.955075 0.602145 H 0.349202 0.315797 0.403023 H 0.062336 0.162457 0.461835 H 0.705999 0.610582 0.541358 H 1.008125 0.531795 0.944095 H 0.810456 0.249955 0.974635 H 0.282083 0.841778 0.030818 H 0.091908 1.032094 0.530900 H 0.500424 0.560768 0.474541 H 0.305517 0.326226 0.558436 H 0.781600 0.757894 0.444711 C 0.544203 0.980585 0.078506 C 0.463172 0.860303 0.031255 C 0.529274 0.892207 0.164546 C 0.889389 0.287431 0.178214 C 0.154207 0.481181 0.919407 C 0.125120 0.418954 0.024422 C 0.936999 0.289759 0.383423 C 0.535229 0.728349 0.956663 C 0.380080 0.537339 0.902209 C 0.473675 0.063568 0.261345 C 0.389164 0.547438 0.200835 C 0.545998 0.669774 0.168044 C 0.503556 0.372431 0.831871 C 0.424023 0.748716 0.625923 C 0.126000 0.797480 0.375967 C 0.047872 0.876087 0.876018 C 0.998595 0.173338 0.126255 C 0.920457 0.295581 0.668595 C 0.623349 0.252800 0.332484 C 0.350642 0.181959 0.798379 C 0.294265 0.591291 0.655934 C 0.935648 0.641474 0.339359 C 0.891849 0.685800 0.839404 C 0.841367 0.044287 0.156735 C 0.797271 0.138219 0.700670 C 0.432595 0.100609 0.298283 C 0.802764 0.220184 0.739702 C 0.808276 0.048496 0.078995 C 0.972007 0.729474 0.918003 C 0.979347 0.721642 0.417948 C 0.298880 0.558409 0.578344 C 0.313998 0.223392 0.761521 C 0.471129 0.552840 0.239703 C 0.641270 0.475933 0.100183 C 0.291602 0.888106 0.665212 C 0.225515 0.629175 0.337306 C 0.879384 0.975497 0.837605 C 0.138402 0.041713 0.165311 C 0.787829 0.129762 0.402316 C 0.726128 0.390932 0.600626 C 0.772233 0.575289 0.041345 C 0.479272 0.012139 0.689898 C 0.324738 0.790670 0.310642 C 0.040847 0.074899 0.810821 C 0.262566 0.229390 0.190122 C 0.978969 0.284350 0.456321 C 0.825768 0.521775 0.541750 C 0.905526 0.553514 0.614007 C 0.047576 0.154680 0.856723 C 0.298494 0.191049 0.146497 C 0.440965 0.048158 0.646388 C 0.404669 0.797542 0.356473 C 0.540768 0.686425 0.883838 C 0.804303 0.655142 0.113736 C 0.391394 0.096472 0.974974 C 0.169813 0.640513 0.793667 C 0.843676 0.374236 0.208688 C 0.624517 0.593631 0.708562 C 0.891309 0.919486 0.293506 C 0.669172 0.874818 0.523867 C 0.347120 0.141247 0.474861 C 0.562404 0.228117 0.076801 C 0.243684 0.812621 0.838772 C 0.969071 0.395841 0.166987 C 0.645828 0.719016 0.667203 C 0.063713 -0.006075 0.339010 C 0.732036 0.904232 0.419172 C 0.478288 0.312269 0.576589 C 0.122372 0.726012 0.822524 C 0.048794 0.359758 0.887931 C 0.474636 0.160476 0.111102 C 0.410641 0.224528 0.610911 C 0.610471 0.799130 0.387385 C 0.537384 0.639092 0.678381 C 0.977293 0.872525 0.322320 C 0.735752 0.371086 0.839387 C 0.646468 0.981103 0.856062 C 0.119013 0.783461 0.140533 C 0.033622 0.868948 0.640510 C 0.231566 0.396568 0.355925 C 0.142738 0.279041 0.664541 C 0.622314 0.486158 0.339539 C 0.839424 0.438102 0.971886 C 0.614373 0.079363 0.897377 C 0.186501 0.719538 0.105068 C 0.969700 0.936488 0.605180 C 0.329872 0.364600 0.397543 C 0.111062 0.213161 0.531299 C 0.688419 0.589096 0.472067 C 0.912796 0.476763 0.924443 C 0.735835 0.155102 0.932338 C 0.226174 0.805928 0.070547 C 0.056092 0.976174 0.570624 C 0.405580 0.486047 0.432247 C 0.231370 0.294302 0.578581 C 0.727141 0.662743 0.424840 N 0.585971 0.999834 0.163992 N 0.453893 0.804387 0.087624 N 0.807940 0.273950 0.204414 N 0.203339 0.519201 0.007977 N 0.813047 0.189591 0.349340 N 0.431121 0.631906 0.967835 N 0.596687 0.162193 0.284324 N 0.438550 0.623451 0.154657 N 0.473374 0.279154 0.843961 N 0.375305 0.714576 0.686051 N 0.031209 0.691050 0.312825 N 0.941422 0.781333 0.812865 N 0.964628 0.125078 0.186619 N 0.873784 0.187941 0.654834 N 0.530215 0.223212 0.344360 N 0.881768 0.320854 0.718111 N 0.910275 0.131310 0.059703 N 0.071930 0.852467 0.941306 N 0.102390 0.821564 0.441239 N 0.382140 0.660540 0.559333 N 0.413084 0.346298 0.784055 N 0.571477 0.631294 0.217648 N 0.667433 0.459885 0.033227 N 0.382693 0.909291 0.702188 N 0.209394 0.681706 0.298271 N 0.931936 0.959504 0.798462 N 0.159680 0.132814 0.202414 N 0.882430 0.180650 0.467824 N 0.710276 0.417272 0.533734 N 0.840178 0.467999 0.651390 N 0.942870 0.089372 0.874014 N 0.217100 0.069237 0.130346 N 0.319166 0.966863 0.630324 N 0.339481 0.692820 0.373700 N 0.440238 0.562556 0.849491 N 0.718726 0.589987 0.151130 N 0.508247 0.186619 0.988406 N 0.274153 0.756750 0.819988 N 0.938664 0.451675 0.186513 N 0.701838 0.688745 0.686507 N 1.007505 0.024076 0.320235 N 0.769732 0.952966 0.507764 N 0.437091 0.258075 0.488235 N 0.075711 0.614691 0.794333 N 0.030258 0.320833 0.956856 N 0.364200 0.074103 0.044203 N 0.324572 0.114074 0.544069 N 0.571141 0.780366 0.456120 N 0.524130 0.557670 0.704370 N 0.865796 0.825516 0.293942 N 0.725290 0.369216 0.916092 N 0.557862 0.967320 0.849057 N 0.116523 0.705084 0.149301 N 0.955269 0.866495 0.649372 N 0.217780 0.308006 0.349187 N 0.054977 0.203681 0.587602 N 0.620145 0.475266 0.416120 N 0.845126 0.433390 0.839458 N 0.755207 0.090847 0.905034 N 0.182493 0.846625 0.094078 N 0.096784 0.932464 0.594068 N 0.341320 0.505368 0.404763 N 0.250445 0.335882 0.664045 N 0.684383 0.595545 0.339834 F 0.620169 0.747372 0.133199 F 0.278210 0.425740 0.890519 F 0.140162 0.417910 0.104056 F 0.547981 0.873832 0.235127 F 0.644999 0.317683 0.769460 F 0.627356 0.893031 0.815245 F 0.065127 0.798924 0.177345 F 0.049026 0.814974 0.677229 F 0.143484 0.377365 0.314937 F 0.124208 0.297588 0.735070 F 0.569324 0.395775 0.269483 F 0.307122 0.030131 0.896635 F 0.161207 0.555634 0.769834 F 0.786195 0.394640 0.231640 F 0.645145 0.536230 0.731260 F 0.806094 0.910419 0.269517 F 0.667835 0.889677 0.603406 F 0.281142 0.056939 0.396596 F 0.544910 0.385851 0.114966 F 0.181241 0.795595 0.662554 F 0.135636 0.522129 0.340809 F 0.772335 0.885506 0.841093 F 0.045785 0.931316 0.162523 F 0.676139 0.028330 0.390915 F 0.635958 0.294865 0.615549 F 0.615523 0.482573 0.866033 F 0.506721 0.862407 0.632126 F 0.235444 0.872990 0.373374 F 0.123563 -0.014478 0.873426 F 0.112218 0.255626 0.132172 F 0.998257 0.370162 0.634015 F 0.734111 0.364067 0.367205 Zn 0.700459 0.156493 0.255614 Zn 0.378036 0.643516 0.061355 Zn 0.586190 0.312995 0.939257 Zn 0.394742 0.827489 0.766457 Zn 0.061952 0.626622 0.233342 Zn 0.876828 0.812057 0.733451 Zn 0.077830 0.144725 0.266869 Zn 0.893983 0.127612 0.561484 Zn 0.563877 0.336190 0.439372 Zn 0.906534 0.455126 0.746079 Zn 0.909672 0.153594 0.948738 Zn 0.204964 0.961085 0.053249 Zn 0.211117 0.954802 0.553075 Zn 0.403974 0.659784 0.448225 Zn 0.407037 0.450047 0.755662 Zn 0.706104 0.656422 0.246062 #End of data_n # Attachment 'zni_meth.cif' data_zni _database_code_depnum_ccdc_archive 'CCDC 856365' #TrackingRef 'zni_meth.cif' _audit_creation_date 2011-10-25 _audit_creation_method 'Igor Baburin' _chemical_formula_structural 'zni new' _chemical_formula_sum 'C8 H10 N4 Zn1' _citation_special_details ; File: zni_methNEW.cif. ; _cell_length_a 17.8691 _cell_length_b 17.8691 _cell_length_c 17.8691 _cell_angle_alpha 97.08 _cell_angle_beta 97.08 _cell_angle_gamma 138.9 _cell_volume 3511.955 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 1 0.64603 0.95838 0.27717 1.0000 H2 H 1 0.64328 0.87850 0.20195 1.0000 H3 H 1 0.51305 0.79561 0.23074 1.0000 H4 H 1 0.18823 0.48372 0.15861 1.0000 H5 H 1 0.20246 0.39750 0.12290 1.0000 H6 H 1 0.05515 0.32112 0.11582 1.0000 H7 H 1 0.35488 0.43675 0.99176 1.0000 H8 H 1 0.28170 0.34772 0.88683 1.0000 H9 H 1 0.22247 0.38111 0.93600 1.0000 H10 H 1 0.56388 0.62680 0.01942 1.0000 H11 H 1 0.69418 0.71328 0.10467 1.0000 H12 H 1 0.65080 0.77370 0.07732 1.0000 H13 H 1 0.54215 0.04681 0.07183 1.0000 H14 H 1 0.40159 0.81835 0.97267 1.0000 H15 H 1 0.87637 0.22411 0.15934 1.0000 H16 H 1 0.20288 0.56080 0.90797 1.0000 H17 H 1 0.95537 0.29131 0.30795 1.0000 H18 H 1 0.54016 0.80666 0.94190 1.0000 H19 H 1 0.43282 0.00239 0.21544 1.0000 H20 H 1 0.35244 0.57299 0.21668 1.0000 H21 H 1 0.36061 0.13860 0.78263 1.0000 H22 H 1 0.32429 0.60567 0.72074 1.0000 H23 H 1 0.88947 0.60444 0.27999 1.0000 H24 H 1 0.85441 0.63958 0.77988 1.0000 H25 H 1 0.85598 0.07479 0.22098 1.0000 H26 H 1 0.82308 0.10257 0.71678 1.0000 H27 H 1 0.38859 0.11089 0.28250 1.0000 H28 H 1 0.78489 0.21694 0.78375 1.0000 H29 H 1 0.74879 0.03429 0.06823 1.0000 H30 H 1 0.96531 0.68460 0.93297 1.0000 H31 H 1 0.93470 0.71565 0.43300 1.0000 H32 H 1 0.28439 0.49891 0.56802 1.0000 H33 H 1 0.25221 0.18283 0.71537 1.0000 H34 H 1 0.46720 0.53522 0.28373 1.0000 H35 H 1 0.86577 0.59677 0.06128 1.0000 H36 H 1 0.55689 0.11378 0.76771 1.0000 H37 H 1 0.34914 0.78899 0.23220 1.0000 H38 H 1 0.03911 0.09941 0.73243 1.0000 H39 H 1 0.36388 0.30715 0.26756 1.0000 H40 H 1 0.05664 0.29062 0.44202 1.0000 H41 H 1 0.84694 0.61591 0.56132 1.0000 H42 H 1 0.97921 0.64660 0.69588 1.0000 H43 H 1 0.04037 0.23396 0.83522 1.0000 H44 H 1 0.39863 0.20768 0.16605 1.0000 H45 H 1 0.45759 0.14868 0.66621 1.0000 H46 H 1 0.48384 0.79037 0.33494 1.0000 H47 H 1 0.54103 0.70552 0.80789 1.0000 H48 H 1 0.89673 0.72926 0.19584 1.0000 H49 H 1 0.65473 0.29781 0.09228 1.0000 H50 H 1 0.31044 0.90283 0.85762 1.0000 H51 H 1 0.04741 0.45455 0.14346 1.0000 H52 H 1 0.70466 0.79755 0.64343 1.0000 H53 H 1 0.15311 0.06099 0.35800 1.0000 H54 H 1 0.81100 0.95310 0.40795 1.0000 H55 H 1 0.54771 0.40502 0.59222 1.0000 H56 H 1 0.06447 0.71643 0.84174 1.0000 H57 H 1 0.97282 0.31430 0.84821 1.0000 H58 H 1 0.46829 0.12930 0.15270 1.0000 H59 H 1 0.37941 0.21860 0.65272 1.0000 H60 H 1 0.56445 0.72311 0.34812 1.0000 H61 H 1 0.47426 0.62666 0.65934 1.0000 H62 H 1 0.96674 0.81497 0.34188 1.0000 H63 H 1 0.84661 0.43109 0.02757 1.0000 H64 H 1 0.56551 0.09272 0.91497 1.0000 H65 H 1 0.18169 0.65459 0.08426 1.0000 H66 H 1 0.90504 0.93247 0.58443 1.0000 H67 H 1 0.34335 0.31610 0.41490 1.0000 H68 H 1 0.06871 0.15250 0.47253 1.0000 H69 H 1 0.68159 0.59709 0.52760 1.0000 H70 H 1 0.97685 0.47338 0.92874 1.0000 H71 H 1 0.79688 0.22677 0.00142 1.0000 H72 H 1 0.22449 0.79652 0.99700 1.0000 H73 H 1 0.04707 0.97538 0.49722 1.0000 H74 H 1 0.47732 0.54741 0.50129 1.0000 H75 H 1 0.29718 0.29318 0.57166 1.0000 H76 H 1 0.72404 0.72747 0.42884 1.0000 H77 H 1 0.69485 0.57475 0.92691 1.0000 H78 H 1 0.51062 0.94029 0.62002 1.0000 H79 H 1 0.32906 0.90791 0.37961 1.0000 H80 H 1 0.15778 0.07909 0.87961 1.0000 H81 H 1 0.19022 0.26065 0.11997 1.0000 H82 H 1 0.02307 0.40046 0.57713 1.0000 H83 H 1 0.82472 0.44514 0.42685 1.0000 H84 H 1 0.60652 0.58918 0.89483 1.0000 H85 H 1 0.45783 0.85420 0.51744 1.0000 H86 H 1 0.34242 0.94493 0.48369 1.0000 H87 H 1 0.19486 0.09243 0.98369 1.0000 H88 H 1 0.10402 0.20792 0.01743 1.0000 H89 H 1 0.96319 0.44428 0.60488 1.0000 H90 H 1 0.83925 0.35686 0.39490 1.0000 H91 H 1 0.59951 0.54194 0.97997 1.0000 H92 H 1 0.36158 0.84179 0.55621 1.0000 H93 H 1 0.29825 0.81640 0.43556 1.0000 H94 H 1 0.06628 0.04825 0.93561 1.0000 H95 H 1 0.09165 0.11162 0.05608 1.0000 H96 H 1 0.87621 0.31383 0.51954 1.0000 H97 H 1 0.79196 0.34995 0.48002 1.0000 H98 H 1 0.44493 0.28739 0.06611 1.0000 H99 H 1 0.12568 0.69867 0.66066 1.0000 H100 H 1 0.03680 0.47358 0.34055 1.0000 H101 H 1 0.72329 0.78669 0.84043 1.0000 H102 H 1 0.94874 0.87583 0.16082 1.0000 H103 H 1 0.63092 0.97239 0.43589 1.0000 H104 H 1 0.53716 0.19483 0.56622 1.0000 H105 H 1 0.46075 0.39733 0.11051 1.0000 H106 H 1 0.09957 0.71304 0.56509 1.0000 H107 H 1 0.14460 0.53000 0.43220 1.0000 H108 H 1 0.77972 0.89442 0.93213 1.0000 H109 H 1 0.96309 0.84970 0.06525 1.0000 H110 H 1 0.59752 0.03168 0.38687 1.0000 H111 H 1 0.64732 0.21077 0.61039 1.0000 H112 H 1 0.44383 0.35973 0.00593 1.0000 H113 H 1 0.18277 0.69150 0.58848 1.0000 H114 H 1 0.11544 0.60569 0.41908 1.0000 H115 H 1 0.85535 0.86521 0.91894 1.0000 H116 H 1 0.94141 0.93281 0.08858 1.0000 H117 H 1 0.68651 0.10475 0.49175 1.0000 H118 H 1 0.60946 0.19393 0.50584 1.0000 H119 H 1 0.20682 0.94098 0.88355 1.0000 H120 H 1 0.07193 0.45541 0.76604 1.0000 H121 H 1 0.69015 0.30689 0.23329 1.0000 H122 H 1 0.55687 0.44034 0.73340 1.0000 H123 H 1 0.70558 0.82230 0.26608 1.0000 H124 H 1 0.57120 0.80527 0.61571 1.0000 H125 H 1 0.19114 0.95709 0.38361 1.0000 H126 H 1 0.27919 0.08192 0.87528 1.0000 H127 H 1 0.15189 0.52759 0.69711 1.0000 H128 H 1 0.83066 0.45427 0.30380 1.0000 H129 H 1 0.70433 0.58089 0.80386 1.0000 H130 H 1 0.77779 0.90225 0.19718 1.0000 H131 H 1 0.64750 0.95255 0.62281 1.0000 H132 H 1 0.33216 0.02960 0.37535 1.0000 H133 H 1 0.32769 0.02924 0.84144 1.0000 H134 H 1 0.23480 0.57631 0.79810 1.0000 H135 H 1 0.78130 0.43962 0.20317 1.0000 H136 H 1 0.68948 0.53134 0.70318 1.0000 H137 H 1 0.82653 0.98519 0.29816 1.0000 H138 H 1 0.73381 0.93844 0.65855 1.0000 H139 H 1 0.27922 0.07785 0.34145 1.0000 H140 H 1 0.56517 0.28152 0.76778 1.0000 H141 H 1 0.54559 0.81369 0.78297 1.0000 H142 H 1 0.03000 0.76211 0.21545 1.0000 H143 H 1 0.01170 0.77971 0.71505 1.0000 H144 H 1 0.06383 0.29592 0.28343 1.0000 H145 H 1 0.04544 0.26263 0.73087 1.0000 H146 H 1 0.53127 0.31543 0.26766 1.0000 H147 H 1 0.67608 0.44044 0.79669 1.0000 H148 H 1 0.62694 0.92416 0.73460 1.0000 H149 H 1 0.18836 0.89154 0.26531 1.0000 H150 H 1 0.14113 0.93799 0.76522 1.0000 H151 H 1 0.17381 0.37678 0.23463 1.0000 H152 H 1 0.12774 0.39278 0.70209 1.0000 H153 H 1 0.69009 0.42587 0.29664 1.0000 H154 H 1 0.68234 0.36898 0.72221 1.0000 H155 H 1 0.70815 0.93035 0.81191 1.0000 H156 H 1 0.11921 0.89695 0.18759 1.0000 H157 H 1 0.14664 0.86910 0.68735 1.0000 H158 H 1 0.18061 0.45846 0.31205 1.0000 H159 H 1 0.20822 0.39601 0.77718 1.0000 H160 H 1 0.61910 0.43264 0.22218 1.0000 C1 C 1 0.58866 0.88212 0.22043 1.0000 C2 C 1 0.14423 0.40297 0.11130 1.0000 C3 C 1 0.30652 0.41792 0.93179 1.0000 C4 C 1 0.61624 0.69071 0.08178 1.0000 C5 C 1 0.52703 0.97843 0.08550 1.0000 C6 C 1 0.45674 0.86410 0.03652 1.0000 C7 C 1 0.54361 0.89688 0.15571 1.0000 C8 C 1 0.88793 0.29458 0.17498 1.0000 C9 C 1 0.15682 0.49103 0.93663 1.0000 C10 C 1 0.12848 0.41353 0.03115 1.0000 C11 C 1 0.91620 0.24439 0.35151 1.0000 C12 C 1 0.49421 0.71601 0.91794 1.0000 C13 C 1 0.38343 0.53096 0.91036 1.0000 C14 C 1 0.49224 0.08617 0.26614 1.0000 C15 C 1 0.41540 0.58347 0.19775 1.0000 C16 C 1 0.54084 0.63852 0.13545 1.0000 C17 C 1 0.50289 0.40604 0.86416 1.0000 C18 C 1 0.38497 0.74899 0.59635 1.0000 C19 C 1 0.15907 0.79364 0.40336 1.0000 C20 C 1 0.04355 0.90911 0.90334 1.0000 C21 C 1 0.99896 0.13505 0.09641 1.0000 C22 C 1 0.88819 0.29072 0.63549 1.0000 C23 C 1 0.65602 0.25316 0.36418 1.0000 C24 C 1 0.38822 0.21940 0.80148 1.0000 C25 C 1 0.33298 0.63366 0.66772 1.0000 C26 C 1 0.97116 0.66746 0.33264 1.0000 C27 C 1 0.91739 0.72122 0.83258 1.0000 C28 C 1 0.88384 0.08330 0.16792 1.0000 C29 C 1 0.83337 0.16540 0.69782 1.0000 C30 C 1 0.46938 0.13847 0.30142 1.0000 C31 C 1 0.81774 0.22487 0.73309 1.0000 C32 C 1 0.83236 0.06705 0.09274 1.0000 C33 C 1 0.97556 0.74450 0.90791 1.0000 C34 C 1 0.99454 0.72578 0.40794 1.0000 C35 C 1 0.31703 0.58240 0.59259 1.0000 C36 C 1 0.33594 0.24224 0.76609 1.0000 C37 C 1 0.47506 0.56804 0.23305 1.0000 C38 C 1 0.62026 0.47321 0.08890 1.0000 C39 C 1 0.28121 0.87099 0.64840 1.0000 C40 C 1 0.22385 0.63360 0.35181 1.0000 C41 C 1 0.88339 0.97378 0.85182 1.0000 C42 C 1 0.12100 0.03137 0.14845 1.0000 C43 C 1 0.78078 0.13350 0.41036 1.0000 C44 C 1 0.72296 0.37023 0.58891 1.0000 C45 C 1 0.79834 0.57491 0.08400 1.0000 C46 C 1 0.46654 0.04766 0.72281 1.0000 C47 C 1 0.32701 0.74350 0.27721 1.0000 C48 C 1 0.99350 0.07716 0.77737 1.0000 C49 C 1 0.29772 0.21675 0.22272 1.0000 C50 C 1 0.96592 0.24451 0.41801 1.0000 C51 C 1 0.82492 0.54842 0.58405 1.0000 C52 C 1 0.89020 0.56426 0.65074 1.0000 C53 C 1 0.99367 0.14352 0.82739 1.0000 C54 C 1 0.31546 0.16784 0.17340 1.0000 C55 C 1 0.41772 0.06549 0.67351 1.0000 C56 C 1 0.39345 0.74373 0.32720 1.0000 C57 C 1 0.49415 0.66634 0.85145 1.0000 C58 C 1 0.81432 0.64031 0.15070 1.0000 C59 C 1 0.38400 0.09857 0.96875 1.0000 C60 C 1 0.16363 0.63245 0.78570 1.0000 C61 C 1 0.84822 0.37923 0.21470 1.0000 C62 C 1 0.62925 0.59839 0.71475 1.0000 C63 C 1 0.88270 0.91407 0.28578 1.0000 C64 C 1 0.66365 0.87870 0.53108 1.0000 C65 C 1 0.34864 0.13429 0.46876 1.0000 C66 C 1 0.55623 0.22273 0.06356 1.0000 C67 C 1 0.24097 0.80446 0.83434 1.0000 C68 C 1 0.97192 0.40803 0.16643 1.0000 C69 C 1 0.65810 0.72206 0.66641 1.0000 C70 C 1 0.05474 0.99150 0.33462 1.0000 C71 C 1 0.74121 0.90706 0.43659 1.0000 C72 C 1 0.47268 0.30652 0.56352 1.0000 C73 C 1 0.11895 0.71200 0.82576 1.0000 C74 C 1 0.04335 0.36903 0.90710 1.0000 C75 C 1 0.46380 0.13965 0.09341 1.0000 C76 C 1 0.38972 0.21410 0.59341 1.0000 C77 C 1 0.61919 0.79364 0.40701 1.0000 C78 C 1 0.54469 0.63816 0.67500 1.0000 C79 C 1 0.96228 0.86943 0.32590 1.0000 C80 C 1 0.74143 0.38800 0.84393 1.0000 C81 C 1 0.64617 0.99008 0.85253 1.0000 C82 C 1 0.13887 0.79511 0.14710 1.0000 C83 C 1 0.04510 0.88910 0.64705 1.0000 C84 C 1 0.24039 0.39648 0.35254 1.0000 C85 C 1 0.14682 0.29381 0.65569 1.0000 C86 C 1 0.63821 0.49182 0.34390 1.0000 C87 C 1 0.82856 0.42206 0.96364 1.0000 C88 C 1 0.61249 0.07602 0.90569 1.0000 C89 C 1 0.17281 0.70962 0.09351 1.0000 C90 C 1 0.95995 0.92345 0.59362 1.0000 C91 C 1 0.32651 0.36296 0.40562 1.0000 C92 C 1 0.11434 0.20746 0.53640 1.0000 C93 C 1 0.67250 0.57908 0.46365 1.0000 C94 C 1 0.89402 0.44326 0.91481 1.0000 C95 C 1 0.72779 0.14318 0.94922 1.0000 C96 C 1 0.19442 0.78025 0.04971 1.0000 C97 C 1 0.03063 0.94512 0.54984 1.0000 C98 C 1 0.39368 0.47827 0.44912 1.0000 C99 C 1 0.22869 0.27780 0.58540 1.0000 C100 C 1 0.69378 0.64458 0.41482 1.0000 C101 C 1 0.60623 0.53441 0.91896 1.0000 C102 C 1 0.43154 0.85157 0.57136 1.0000 C103 C 1 0.28843 0.86957 0.42674 1.0000 C104 C 1 0.11948 0.03846 0.92675 1.0000 C105 C 1 0.10146 0.18159 0.07133 1.0000 C106 C 1 0.94029 0.36615 0.58183 1.0000 C107 C 1 0.78441 0.35652 0.41897 1.0000 C108 C 1 0.48573 0.37484 0.06713 1.0000 C109 C 1 0.16618 0.73682 0.61355 1.0000 C110 C 1 0.12550 0.55665 0.38793 1.0000 C111 C 1 0.80637 0.87534 0.88784 1.0000 C112 C 1 0.98683 0.91632 0.11368 1.0000 C113 C 1 0.66770 0.05646 0.43177 1.0000 C114 C 1 0.62463 0.23571 0.56712 1.0000 C115 C 1 0.29420 0.03399 0.88810 1.0000 C116 C 1 0.15446 0.54269 0.76017 1.0000 C117 C 1 0.78392 0.39548 0.24032 1.0000 C118 C 1 0.64546 0.53407 0.74038 1.0000 C119 C 1 0.79291 0.90485 0.26024 1.0000 C120 C 1 0.65303 0.89438 0.61121 1.0000 C121 C 1 0.28411 0.04448 0.38813 1.0000 C122 C 1 0.66204 0.36787 0.77866 1.0000 C123 C 1 0.63158 0.91040 0.79316 1.0000 C124 C 1 0.11726 0.83860 0.20626 1.0000 C125 C 1 0.08829 0.86711 0.70607 1.0000 C126 C 1 0.16049 0.38179 0.29333 1.0000 C127 C 1 0.13181 0.33845 0.72049 1.0000 C128 C 1 0.61782 0.41224 0.27861 1.0000 N1 N 1 0.58103 0.99796 0.16100 1.0000 N2 N 1 0.46768 0.81292 0.08158 1.0000 N3 N 1 0.81021 0.27737 0.20634 1.0000 N4 N 1 0.21103 0.51888 0.01516 1.0000 N5 N 1 0.79955 0.17417 0.34675 1.0000 N6 N 1 0.42397 0.62981 0.95459 1.0000 N7 N 1 0.61079 0.15993 0.30546 1.0000 N8 N 1 0.45549 0.62614 0.13521 1.0000 N9 N 1 0.49273 0.32230 0.86429 1.0000 N10 N 1 0.37408 0.73799 0.66973 1.0000 N11 N 1 0.07436 0.70868 0.33013 1.0000 N12 N 1 0.95871 0.82446 0.83008 1.0000 N13 N 1 0.98817 0.12441 0.16986 1.0000 N14 N 1 0.87600 0.20551 0.63527 1.0000 N15 N 1 0.57228 0.24300 0.36425 1.0000 N16 N 1 0.85375 0.30479 0.69396 1.0000 N17 N 1 0.90646 0.10148 0.04824 1.0000 N18 N 1 0.05625 0.86381 0.95195 1.0000 N19 N 1 0.11385 0.80648 0.45194 1.0000 N20 N 1 0.35160 0.65663 0.54817 1.0000 N21 N 1 0.40971 0.36081 0.80539 1.0000 N22 N 1 0.55504 0.60419 0.19394 1.0000 N23 N 1 0.67555 0.46961 0.04545 1.0000 N24 N 1 0.37967 0.92466 0.70649 1.0000 N25 N 1 0.22018 0.67374 0.29317 1.0000 N26 N 1 0.92364 0.97025 0.79321 1.0000 N27 N 1 0.17474 0.12988 0.20651 1.0000 N28 N 1 0.87972 0.17418 0.45463 1.0000 N29 N 1 0.71955 0.42565 0.54548 1.0000 N30 N 1 0.82584 0.45203 0.65362 1.0000 N31 N 1 0.92400 0.07800 0.87401 1.0000 N32 N 1 0.20405 0.05110 0.12683 1.0000 N33 N 1 0.30099 0.95412 0.62685 1.0000 N34 N 1 0.32806 0.67418 0.37391 1.0000 N35 N 1 0.42406 0.54975 0.84674 1.0000 N36 N 1 0.70215 0.57612 0.15361 1.0000 N37 N 1 0.50531 0.19703 0.98464 1.0000 N38 N 1 0.26887 0.75372 0.80830 1.0000 N39 N 1 0.94711 0.46195 0.19224 1.0000 N40 N 1 0.71196 0.69720 0.69223 1.0000 N41 N 1 0.00399 0.01937 0.30853 1.0000 N42 N 1 0.76903 0.96123 0.51513 1.0000 N43 N 1 0.44700 0.25560 0.48461 1.0000 N44 N 1 0.07017 0.60287 0.79404 1.0000 N45 N 1 0.02648 0.32028 0.96737 1.0000 N46 N 1 0.35456 0.06166 0.03297 1.0000 N47 N 1 0.31177 0.10483 0.53301 1.0000 N48 N 1 0.57039 0.77675 0.46727 1.0000 N49 N 1 0.52742 0.56045 0.70641 1.0000 N50 N 1 0.85315 0.82060 0.29404 1.0000 N51 N 1 0.73186 0.38700 0.91814 1.0000 N52 N 1 0.56141 0.97905 0.84447 1.0000 N53 N 1 0.13757 0.71957 0.15519 1.0000 N54 N 1 0.96965 0.88790 0.65518 1.0000 N55 N 1 0.22942 0.31176 0.34446 1.0000 N56 N 1 0.06298 0.21806 0.58152 1.0000 N57 N 1 0.63724 0.48226 0.41810 1.0000 N58 N 1 0.83750 0.42047 0.83900 1.0000 N59 N 1 0.74784 0.08745 0.91537 1.0000 N60 N 1 0.17190 0.83337 0.08381 1.0000 N61 N 1 0.08354 0.92232 0.58385 1.0000 N62 N 1 0.33783 0.49823 0.41533 1.0000 N63 N 1 0.24802 0.33147 0.66094 1.0000 N64 N 1 0.67080 0.58795 0.33899 1.0000 Zn1 Zn 1 0.69694 0.14799 0.25483 1.0000 Zn2 Zn 1 0.39248 0.65196 0.05414 1.0000 Zn3 Zn 1 0.59852 0.33927 0.94548 1.0000 Zn4 Zn 1 0.40059 0.84559 0.75881 1.0000 Zn5 Zn 1 0.09000 0.64375 0.24062 1.0000 Zn6 Zn 1 0.89376 0.84015 0.74060 1.0000 Zn7 Zn 1 0.09578 0.15089 0.25886 1.0000 Zn8 Zn 1 0.90192 0.14266 0.55415 1.0000 Zn9 Zn 1 0.58930 0.34879 0.44548 1.0000 Zn10 Zn 1 0.89243 0.44133 0.74480 1.0000 Zn11 Zn 1 0.89685 0.14231 0.95068 1.0000 Zn12 Zn 1 0.19318 0.94885 0.04963 1.0000 Zn13 Zn 1 0.19892 0.94343 0.54963 1.0000 Zn14 Zn 1 0.39250 0.64713 0.45061 1.0000 Zn15 Zn 1 0.39794 0.44714 0.75484 1.0000 Zn16 Zn 1 0.69156 0.64285 0.24476 1.0000 #End of data