# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_rank_01 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 8.283177490243698 _cell_length_b 17.796221733568665 _cell_length_c 8.092977938789302 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.832188607562003 _cell_angle_gamma 90.000000000000000 _cell_volume 1188.74 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.413761394520794 0.181031326828667 0.230808363605546 H5 H 0.248100852131798 0.224019348035531 0.078077116069016 N0 N 0.144194393517380 0.246037165336673 0.005549266687533 C3 C 0.043131170807478 0.197298448172370 -0.077267203464840 C4 C 0.116949646718229 0.320506016725172 0.005296648371895 C2 C -0.096152166979953 0.223730063573558 -0.165243322742849 H3 H 0.078638705918094 0.138145259732099 -0.074893511003525 C0 C -0.020870570267779 0.349700979489824 -0.080520088777279 H4 H 0.204014965093756 0.355529893324892 0.078035623068156 C1 C -0.129597090060961 0.300650290330919 -0.166132142325788 H2 H -0.177027222335602 0.184228561920494 -0.232684331040549 H0 H -0.042662867029890 0.410085153031250 -0.081037124638445 H1 H -0.241063807254395 0.321759360874091 -0.231566850992769 H3 H 0.561300787908433 0.109225393629315 0.037170254077282 C3 C 0.591184621637928 0.090382786675673 -0.085200688712790 C2 C 0.529000187465794 0.124258855774581 -0.230839920238249 N0 N 0.693302594426138 0.031746393880941 -0.091343536957799 C1 C 0.573305074036773 0.096490873972952 -0.382143167679319 H2 H 0.451923029725110 0.173626052459611 -0.224486801422952 C4 C 0.737896127084181 0.003477309454425 -0.234773936113233 H5 H 0.745067482938761 0.008746414873955 0.023305696894159 C0 C 0.678237038790316 0.035171780651865 -0.384163845447939 H1 H 0.526489719916621 0.122890886542470 -0.498577521905268 H4 H 0.821872905864466 -0.043391112818222 -0.224671532297300 H0 H 0.715745657409082 0.012602521629462 -0.500424934609690 Cl0 Cl 0.151046354931695 0.023927151741673 -0.233987965405260 #END data_rank_02 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.197845740176108 _cell_length_b 8.259675599467464 _cell_length_c 4.492997056709650 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.084420843955725 0.750000000000000 0.460055873970884 H5 H 0.017702922401119 0.750000000000000 0.710802300909618 N0 N 0.071646123626187 0.750000000000000 0.865570154602558 C3 C 0.102429372838944 0.892856264928777 0.964423107760917 C2 C 0.169207310544141 0.896004103326426 1.174226939660679 H3 H 0.074496653740427 1.002092954285759 0.865025152502095 C1 C 0.203615513788151 0.750000000000000 1.278653500281376 H2 H 0.191559886796481 1.012553285542945 1.257880531935235 H1 H 0.257010851957522 0.750000000000000 1.440482449281883 #END data_rank_02 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.743928340409509 _cell_length_b 7.508005925836875 _cell_length_c 8.227480442387712 _cell_angle_alpha 88.248260595046091 _cell_angle_beta 88.467403823455058 _cell_angle_gamma 86.870163345040993 _cell_volume 292.376 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.042024321 0.173091867395183 0.260988416 H5 H -0.188759151 -0.032297936322490 0.275294816 N0 N -0.335093524 -0.134779350185996 0.264297533 C3 C -0.398622486 -0.178880857462270 0.112900041 C3 C -0.459983074 -0.205614309315821 0.398039065 C0 C -0.599794895 -0.302114862214822 0.090184448 H3 H -0.280759465 -0.117480250480008 0.012225102 C0 C -0.660941391 -0.330699669001635 0.381665154 H3 H -0.386840106 -0.164100877316509 0.515114376 C1 C -0.731133492 -0.380311084346786 0.226361225 H0 H -0.654139564 -0.332502960256453 -0.033274418 H0 H -0.762823073 -0.384411064061088 0.491093654 H1 H -0.883675443 -0.482228532831580 0.212502054 #END data_rank_04 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.239087980115141 _cell_length_b 8.244700394456645 _cell_length_c 4.621903642539247 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.331242855584901 0.750000000000000 0.582748083243130 H5 H -0.381902892847779 0.750000000000000 0.332105852672347 N0 N -0.408157168562062 0.750000000000000 0.175651858510245 C3 C -0.423051823596676 0.606860011410017 0.076005528656875 C2 C -0.455442519849394 0.603745286836801 -0.136005278447277 H3 H -0.409634300917415 0.497497138648429 0.176684134960370 C1 C -0.472177699932885 0.750000000000000 -0.241731516139931 H2 H -0.466353331493287 0.486767515094057 -0.218044026928588 H1 H -0.498786519379865 0.750000000000000 -0.401548965651733 H3 H -0.336365175426613 0.997528561862780 0.891553352443993 C3 C -0.322982677286261 1.106850147044113 0.992638699368447 C2 C -0.290884591206218 1.103676162354639 1.206408622435540 N0 N -0.337808156728774 1.250000000000000 0.892264774091956 C1 C -0.274368792168334 1.250000000000000 1.313033973674637 H2 H -0.280180986334324 0.986992631593066 1.291244857907376 H5 H -0.364062754986052 1.250000000000000 0.736070817245071 H1 H -0.248720119423724 1.250000000000000 1.478527178825654 Cl0 Cl -0.414904471335321 1.250000000000000 0.484399493729888 #END data_rank_05 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.354322689841021 _cell_length_b 17.639337377236874 _cell_length_c 8.100949308212384 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 88.266780979787839 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.349432429250730 1.036748317394466 -0.794792316135371 H5 H 0.395578449798537 1.114863341537349 -0.959002957899383 N0 N 0.441594584369412 1.163313045445965 -1.024230108332364 C3 C 0.365208191437731 1.229984193088634 -1.005465906026445 C4 C 0.582947984357038 1.156309499731844 -1.107204387293742 C2 C 0.433001895872209 1.295183312104512 -1.072447915795533 H3 H 0.252651222122909 1.230602688017977 -0.934173043060662 C0 C 0.656717447938979 1.219938516035365 -1.175260118800294 H4 H 0.630666208180731 1.098730284226451 -1.117279126694604 C1 C 0.580399588145606 1.290036808036657 -1.157119470143089 H2 H 0.371108146767218 1.349274998219588 -1.060211039608024 H0 H 0.773735161658625 1.213996554781006 -1.237581201114127 H1 H 0.634164162086961 1.341186866168391 -1.209791906563995 H4 H 0.197656972311533 0.966329336654498 -0.583945626287979 C4 C 0.164737136488733 0.950711784627395 -0.456852430826021 C0 C 0.223897974799864 0.987631637375572 -0.320914864757454 N0 N 0.061331193336902 0.892598926434979 -0.434511617859284 C1 C 0.174067708921379 0.964251739126581 -0.162632442903531 H0 H 0.307969391555752 1.034076536067924 -0.338864912758317 C3 C 0.012208561868188 0.868252152234651 -0.284133837313393 H5 H 0.014183979321481 0.866069395914610 -0.541552958383486 C2 C 0.067918975583973 0.903580548343726 -0.143931879050951 H1 H 0.219316026029167 0.992948578800259 -0.053897185395682 H3 H -0.066597711004385 0.819032917206813 -0.280985277300338 H2 H 0.027315360093523 0.883496400713699 -0.022170790610849 Cl0 Cl 0.074785424812012 1.175618847652387 -1.260121885037737 #END data_rank_06 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.128867978623509 _cell_length_b 16.480094356194154 _cell_length_c 17.732990896275840 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.247285558159489 0.923593084908519 0.521771802244787 H5 H 0.054260285707075 0.868095518813080 0.484123044190213 N0 N -0.060339859194665 0.844493529336104 0.464093117562357 C3 C -0.198459783462575 0.870104633955613 0.498301914456923 C4 C -0.061849433347571 0.793639087042100 0.404474305708819 C2 C -0.350581372336831 0.843891618455686 0.472580801419161 H3 H -0.182369092874323 0.911902727213751 0.544980304993799 C0 C -0.210714688113920 0.766252926802959 0.376431964596253 H4 H 0.057410644422355 0.776350284329446 0.380893798383785 C1 C -0.356701771466063 0.791539736170542 0.410918148679030 H2 H -0.463186521368210 0.865374282969805 0.499505479907913 H0 H -0.213055415505150 0.728195504056382 0.326169452976612 H1 H -0.474762943133648 0.770396161015136 0.388699190595437 H3 H 0.077627296854611 0.957467112698662 0.636465352602681 C3 C 0.076773670224703 0.975855549688323 0.695661651446810 C2 C 0.154128662902893 1.045411831742631 0.721573410877703 N0 N 0.001190131066134 0.926360600576548 0.744974454898382 C1 C 0.152119579905212 1.063125433098601 0.798587101374062 H2 H 0.215780692653207 1.084947161676283 0.681559811594725 C4 C -0.000525546584410 0.940811247691204 0.819589610173064 H5 H -0.063715384695986 0.874679741194383 0.723407510717623 C0 C 0.074879357632515 1.009652278622472 0.848287028091360 H1 H 0.208543417171048 1.118915952628906 0.819354079730634 H4 H -0.066667084860452 0.898012194335414 0.855125876893295 H0 H 0.073942050725154 1.021202785388184 0.908785211042156 Cl0 Cl 0.293518672117194 0.707736927879651 0.318840152309103 #END data_rank_07 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.373790779712438 _cell_length_b 17.125133851641515 _cell_length_c 8.514625644730637 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 87.404929052574133 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.179293925372218 0.537180146544560 1.206558251517059 H5 H -0.118289356218867 0.616240942892794 1.055114585731375 N0 N -0.071437607216472 0.664505782014147 0.986991210059177 C3 C -0.141467306203016 0.734682473978734 1.006559958738085 C4 C 0.061362655582205 0.653299906859638 0.894535526298988 C2 C -0.075633470529576 0.799426169245939 0.930557889431894 H3 H -0.247028622170272 0.738296728981702 1.086034506955184 C0 C 0.132690205627868 0.716368831140239 0.817145238279503 H4 H 0.105633521516370 0.593266540388371 0.884191164441295 C1 C 0.063149443794034 0.790155754151826 0.835856714794446 H2 H -0.133070856454084 0.856246438086415 0.942351204115631 H0 H 0.242965948243301 0.707154201528851 0.746741574405722 H1 H 0.115017878990426 0.840966642563186 0.775876080942864 H0 H -0.294847974230886 0.485107029203933 1.459827380927828 C0 C -0.331257080044052 0.459467490427763 1.573359970150070 C1 C -0.295210812225905 0.495098082091827 1.714988692595867 C4 C -0.413885300565035 0.389287548395432 1.577897951176250 C2 C -0.343628672605138 0.460424003960374 1.857780529867763 H1 H -0.231036825060723 0.550385003267633 1.714631121816976 N0 N -0.456545825477440 0.356723399856894 1.717405762866736 H4 H -0.448825045218243 0.357861133545066 1.472931729059979 C3 C -0.425236327697152 0.390052223510771 1.855939758113055 H2 H -0.316614437514553 0.487086521867633 1.970027299277302 H5 H -0.510393806641001 0.300312177406378 1.718567629558773 H3 H -0.466654322689212 0.358914125433620 1.962351465469976 Cl0 Cl -0.566768796830529 0.310422612981308 1.228762524238018 #END data_rank_08 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.264688083274692 _cell_length_b 8.284778842380451 _cell_length_c 9.250236170586859 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.339585614687880 0.250000000000000 0.981903039509344 H5 H 0.329114747106374 0.250000000000000 0.777643515713491 N0 N 0.318242323481495 0.250000000000000 0.662551033202934 C3 C 0.311159765544012 0.392611602696178 0.593644703412093 C2 C 0.296758542598425 0.395397159344793 0.445875636121921 H3 H 0.320288157458760 0.501740080846463 0.658131357500632 C1 C 0.290268753658789 0.250000000000000 0.370133163631591 H2 H 0.289789446595492 0.511935293567650 0.393223290546226 H1 H 0.280915609185102 0.250000000000000 0.253205897579972 H3 H 0.419979708968994 0.498714156016546 1.045933948779760 C3 C 0.431377352418531 0.607571997099759 1.109919949971833 C2 C 0.451798835775916 0.604429319441327 1.255868257746575 N0 N 0.421676445187715 0.750000000000000 1.041920856325105 C1 C 0.461601071007691 0.750000000000000 1.330176242132454 H2 H 0.461954792774360 0.488042383432556 1.307822427112061 H5 H 0.412412452843625 0.750000000000000 0.927186796832900 H1 H 0.475351584732292 0.750000000000000 1.446087343387116 Cl0 Cl 0.085323224827910 0.250000000000000 1.216412397681074 #END data_rank_09 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_3 2_1 2' _symmetry_Int_Tables_number 96 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+3/4 4 y+1/2,-x+1/2,z+1/4 5 -x+1/2,y+1/2,-z+3/4 6 x+1/2,-y+1/2,-z+1/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 6.569106213502836 _cell_length_b 6.569106213502834 _cell_length_c 13.292898337139956 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.265194185692738 0.734805814307262 0.000000000000000 H5 H -0.469100159507372 0.530899840492628 0.000000000000000 N0 N -0.585118506140493 0.414881493859507 0.000000000000000 C3 C -0.536856535217599 0.227620315426206 -0.033535327859020 C2 C -0.682804887393341 0.075408306433826 -0.032916043370999 H3 H -0.383119305220624 0.205689483638973 -0.062202544480005 C1 C -0.879629709033723 0.120370290966277 0.000000000000000 H2 H -0.637762777816934 -0.076093581320024 -0.057207874150203 H1 H -0.997420726607848 0.002579273392152 0.000000000000000 #END data_rank_10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.511502585476125 _cell_length_b 17.258142763848028 _cell_length_c 8.143837861956976 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 92.542192803990787 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.427046522098507 0.826398244634054 0.221037622785588 H5 H 0.490709080423872 0.869609134411816 0.017181992038245 N0 N 0.537029472192006 0.894769973583937 -0.090900507140514 C3 C 0.481556409596241 0.871496274179224 -0.239923468546282 C4 C 0.652611518733809 0.947751520637604 -0.069988034373384 C2 C 0.544349930884808 0.902299917858158 -0.380140779150836 H3 H 0.392429736415514 0.826341339608861 -0.242077610667628 C0 C 0.718482670555107 0.980480703473754 -0.205917159561901 H4 H 0.690933371227269 0.962261563620097 0.056279591966407 C1 C 0.663707439923335 0.957516746343079 -0.362804693563889 H2 H 0.501039882565215 0.882345653164694 -0.501194749840488 H0 H 0.813452243089046 1.022099154908473 -0.188393685761158 H1 H 0.715552525111981 0.981953216527537 -0.471851308238992 H2 H 0.226607590335726 0.763710532656507 0.026738632243016 C2 C 0.117033865213251 0.746476947787867 -0.037948190821902 C1 C 0.012647790102850 0.801611501232463 -0.104478383839214 C3 C 0.079413272011424 0.668537272131791 -0.054070736128009 C0 C -0.128297498764506 0.777390158846766 -0.182907513642274 H1 H 0.041540927817761 0.863245744059016 -0.098701135020878 N0 N -0.057154665054565 0.647303225123699 -0.130639829189516 H3 H 0.152067733248071 0.621453501145796 -0.004149795387814 C4 C -0.161792670980861 0.699068707540699 -0.193955902907998 H0 H -0.211665172503750 0.818739741846395 -0.237113463470450 H5 H -0.082521294672313 0.586978736803418 -0.149405727912993 H4 H -0.271616521246991 0.676258158465313 -0.249143808439246 Cl0 Cl 0.862427279888860 1.016802501695800 0.276273976193967 #END data_rank_11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.726454605427628 _cell_length_b 10.508605358349923 _cell_length_c 11.824835365551335 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.912649504811014 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.086083273299664 0.964665537340550 -0.791188719065071 H5 H -0.176530419429133 0.868524821229138 -0.882909110578340 N0 N -0.334250822599943 0.807901974096195 -0.922356345246286 C3 C -0.417296012751328 0.706702436774185 -0.862633819726627 C4 C -0.448183066758691 0.837420890722667 -1.024776890812789 C2 C -0.627643089151857 0.626951097899398 -0.906022847619713 H3 H -0.306461464734519 0.690270646710291 -0.781863709543142 C0 C -0.659239347521561 0.760839857719805 -1.072228993425087 H4 H -0.359531926576963 0.919792480379438 -1.067672599573811 C1 C -0.749025873509147 0.654596317035987 -1.012373998374801 H2 H -0.695045523066072 0.546296455697191 -0.855564726184704 H0 H -0.752841247652323 0.783990838331002 -1.154902374005048 H1 H -0.911054717326859 0.593530340204116 -1.051323724248989 #END data_rank_12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.456485008108253 _cell_length_b 15.111868477191429 _cell_length_c 11.240011814936659 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 56.013823700959357 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -1.046565695945582 0.989455971211546 0.240147846993872 H5 H -1.029323223181004 0.882616325412439 0.140937321613335 N0 N -1.007080694147833 0.822575019168003 0.082279669058184 C3 C -0.919283473485830 0.827581733069752 -0.060902552550288 C4 C -1.060129396217514 0.745175077123823 0.153692820501003 C2 C -0.880045934938089 0.750848313770637 -0.140285471620660 H3 H -0.888202332166088 0.893743992270046 -0.107773449515458 C0 C -1.025010332177093 0.666559179589284 0.079382280493337 H4 H -1.135734124171933 0.749039018145235 0.269986598678934 C1 C -0.935134362209394 0.669496010117897 -0.069218256996948 H2 H -0.803210359896770 0.755162310252190 -0.256833841073957 H0 H -1.064649708833945 0.604261838954811 0.138076752156796 H1 H -0.911009508504285 0.608803105271492 -0.129905242672277 H3 H -1.340995911102568 1.017048134440213 0.484705434562984 C3 C -1.415618133119428 1.015696194084664 0.601351263177814 C2 C -1.439052974424465 0.939497219252784 0.678094750900924 N0 N -1.480771173076803 1.093424560179336 0.670601498587199 C1 C -1.528255271831414 0.945096018317883 0.826462128645512 H2 H -1.391064048850395 0.876597581602700 0.621358279704551 C4 C -1.566976501694612 1.101105905054637 0.813211174005430 H5 H -1.473050169569387 1.150478806946384 0.610765755899365 C0 C -1.592871774877655 1.026994723349141 0.894723347537639 H1 H -1.545276228136845 0.885576229769853 0.888109622328721 H4 H -1.608786479193699 1.167391874110516 0.858201229545276 H0 H -1.666698625941507 1.033327161046914 1.010500209602005 Cl0 Cl -1.502644737506841 0.752414880392153 0.488753511856465 #END data_rank_13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.796258498508256 _cell_length_b 33.250629959606584 _cell_length_c 7.434399492682686 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.884217569884399 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.026858891764918 0.059755431064315 0.170223515083225 H5 H 0.191664765056911 0.056962444685476 -0.037756843649493 N0 N 0.335359594089844 0.059263282520476 -0.139977337357156 C3 C 0.409877534553431 0.096413190415629 -0.189048483635652 C4 C 0.448410240848523 0.025760759668491 -0.204448001983938 C2 C 0.610601278393181 0.101224440396363 -0.310706066211844 H3 H 0.300902467132443 0.121696507931416 -0.132817301357372 C0 C 0.648696131755098 0.029002882165221 -0.327538333707396 H4 H 0.366861843003975 -0.002899215945837 -0.159663420350690 C1 C 0.729817136545241 0.067087981902481 -0.382305792379401 H2 H 0.674605477947068 0.131500508491126 -0.344801367369676 H0 H 0.741936058674102 0.001601151795971 -0.375320146624747 H1 H 0.881850244966961 0.069961838663068 -0.482890550479971 H3 H -0.267635162483105 0.126335363948029 0.105694101094769 C3 C -0.367471988614493 0.151803554018515 0.166937396760006 C2 C -0.567581193500259 0.147345090646852 0.289294002301782 N0 N -0.280950938777093 0.188745156695011 0.123633377719423 C1 C -0.674085394860658 0.181672316741991 0.367143375032736 H2 H -0.640925362703396 0.117244698414128 0.318704949597355 C4 C -0.379694266699730 0.222409492557167 0.195896404785537 H5 H -0.140960161426603 0.190809399253729 0.018832172846810 C0 C -0.579303097443090 0.219605882796468 0.319535130983856 H1 H -0.827110206039035 0.179189684558388 0.467337535546003 H4 H -0.291122556143660 0.250887011794686 0.155738485230319 H0 H -0.664448223173623 0.247201531705301 0.372163707929866 Cl0 Cl 0.060926383833464 0.188901322751920 -0.193895215013694 #END data_rank_14 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.054920903388785 _cell_length_b 16.817337454718615 _cell_length_c 17.594411627144904 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.242151959409348 0.788897518536650 0.823849598992743 H5 H 0.452667877678978 0.748915933795315 0.863173918405187 N0 N 0.557762353184825 0.723575967070821 0.891209515897628 C3 C 0.712360762252572 0.743213137178284 0.869255124229363 C4 C 0.527199633945469 0.673394231117053 0.949313440793408 C2 C 0.847976548155641 0.710949256029436 0.906842248537993 H3 H 0.723757283839156 0.781816925390910 0.819805200328545 C0 C 0.658340919509430 0.639636485807842 0.988522677775490 H4 H 0.397496070049037 0.661113856630027 0.962918842511836 C1 C 0.820619957736642 0.658820582847414 0.967298445673145 H2 H 0.972784509135668 0.727493014244570 0.888401824357835 H0 H 0.633318101080079 0.598843093452117 1.034975214381086 H1 H 0.926236457075694 0.632741994252119 0.997320334184690 H3 H 0.064401724569941 0.880501584314564 0.737374054390297 C3 C -0.004771402307756 0.936015647831596 0.734491545622642 C2 C -0.071942574005495 0.971765295632196 0.798404493064742 N0 N -0.020295273996357 0.971472001967342 0.666359795257435 C1 C -0.152724575008841 1.044612206972209 0.790446261271805 H2 H -0.063709756411857 0.942649988890708 0.853528403193651 C4 C -0.100158029308619 1.041072352350161 0.656636303019220 H5 H 0.043517636550715 0.946978081901908 0.618379194614083 C0 C -0.167535212700812 1.079955844621671 0.718921938094950 H1 H -0.205454975708989 1.073115013826986 0.840493124680461 H4 H -0.108445123200584 1.062565111659699 0.598094285809403 H0 H -0.226955708418049 1.137714788217594 0.710991311111884 Cl0 Cl 0.698564393984375 0.922115876731446 0.962789329503141 #END data_rank_15 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.484567466363647 _cell_length_b 16.867173889702343 _cell_length_c 17.266719583032586 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.784128791152027 0.716940010282912 1.310697073604348 H5 H 0.782433919502237 0.746826914153814 1.201261909494747 N0 N 0.786965814907258 0.773027898204247 1.145133541133449 C3 C 0.650868169202748 0.789382216303959 1.108387722646440 C4 C 0.929119005296973 0.791703128843151 1.115747783269473 C2 C 0.654584066104400 0.828223900784051 1.037674166915520 H3 H 0.542259563847580 0.770411878300214 1.137128971473671 C0 C 0.939206575780643 0.830883243817281 1.045347258239870 H4 H 1.032081063823239 0.773662833744948 1.149573974335099 C1 C 0.800153788586820 0.849559211289159 1.006131144580458 H2 H 0.543932546852176 0.842278034907903 1.008411007688950 H0 H 1.054493204956971 0.846799103156261 1.021902054525368 H1 H 0.805113242205385 0.879650468148324 0.950391179895215 H3 H 0.946681903665451 0.624399354036209 1.234457636366112 C3 C 1.018668700961592 0.571075863709397 1.229819266484319 C2 C 1.093109262151921 0.537355863404540 1.293185869941510 N0 N 1.029674225853422 0.536271011483245 1.159985871804594 C1 C 1.177316505324448 0.467225379655838 1.282873991674290 H2 H 1.087882823281967 0.565932347177410 1.349683160822830 C4 C 1.112457397577858 0.469254303326362 1.147784172198869 H5 H 0.960407885070459 0.560114649832647 1.113473945380128 C0 C 1.187872627437300 0.432756555135771 1.209452091565340 H1 H 1.235413559766426 0.440201806498048 1.332568324476424 H4 H 1.116899055837163 0.447174773588705 1.088174341947359 H0 H 1.249896913164846 0.377090824874288 1.199613552448573 Cl0 Cl 0.801196588589773 0.906941625083562 1.540289140567473 #END data_rank_16 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.457495562003589 _cell_length_b 8.279371489861987 _cell_length_c 9.386113938993210 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.415506649204680 0.750000000000000 1.131141474340025 H5 H 0.407443167077685 0.750000000000000 0.928205537575875 N0 N 0.389561072823920 0.750000000000000 0.814327298779144 C3 C 0.375456396050758 0.892684250663975 0.746241124182259 C2 C 0.347412082774764 0.895469228520768 0.600409487066168 H3 H 0.392450460332196 1.001991429960489 0.809934068940618 C1 C 0.334869372272817 0.750000000000000 0.525633565811862 H2 H 0.332443405295427 1.012222956745008 0.548841033853045 H1 H 0.315886841121061 0.750000000000000 0.410345760798707 #END data_rank_17 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.458543924934811 _cell_length_b 7.954423784087566 _cell_length_c 10.086506422232016 _cell_angle_alpha 87.907251453629755 _cell_angle_beta 95.619749898752019 _cell_angle_gamma 93.311148883418440 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.320236412267254 1.248800743567413 0.012586845865338 H5 H 0.520117070793928 1.279818040691233 -0.098975484745450 N0 N 0.619115646576864 1.275883883710566 -0.168348459506088 C3 C 0.684201551527327 1.419459238239164 -0.225000593391700 C4 C 0.666117362111401 1.122825063232221 -0.200246093043877 C2 C 0.806465405869080 1.412307618686620 -0.319363481055780 H3 H 0.640628236945210 1.536646014518498 -0.188843257924945 C0 C 0.787698840284651 1.109034433840940 -0.294123026462252 H4 H 0.609113313412203 1.014358344921696 -0.146178350692585 C1 C 0.860332036439979 1.255638362758279 -0.353453544570738 H2 H 0.854665723741130 1.529214741232096 -0.366693361453009 H0 H 0.821032016530809 0.984480297526200 -0.322073897926565 H1 H 0.961213933957344 1.247552950379203 -0.424207719121584 H4 H 0.150608574357824 1.041617205697848 -0.168297687060076 C4 C 0.179277102065540 0.915589032730603 -0.195975203213349 C0 C 0.124672328119546 0.769393926068852 -0.128898023211941 N0 N 0.278496806080699 0.906846965997626 -0.299804687937498 C1 C 0.175206356190067 0.615021422059593 -0.170561699560838 H0 H 0.039567030242960 0.776829366822158 -0.047726555805308 C3 C 0.330297962717211 0.760057223681430 -0.341951231544368 H5 H 0.305627980071452 1.021358041127680 -0.355796856630484 H1 H 0.138015560468188 0.497629071898530 -0.118370772152996 C2 C 0.278574904490380 0.610160699284044 -0.278411625829150 H3 H 0.415712761868674 0.767982664101439 -0.424373061700493 H2 H 0.315683730746777 0.490911507603441 -0.315394902430456 Cl0 Cl 0.303066694663140 1.226841713685014 -0.464123155138132 #END data_rank_18 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.194073296041346 _cell_length_b 16.032016825034809 _cell_length_c 18.156731827231361 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.817759349458016 0.166232413732740 0.529988902071888 H5 H 1.016327365858791 0.110455159341068 0.496961352323601 N0 N 1.127740875485188 0.090212055438347 0.472061635278326 C3 C 1.120520542599125 0.046684522093738 0.408740997727091 C4 C 1.269497437245661 0.115135091656215 0.502278469780873 C2 C 1.263362078259120 0.026544014730088 0.372108683386008 H3 H 0.999596437370304 0.028825611628835 0.388671480083270 C0 C 1.416067942961040 0.095837088120665 0.468200914009001 H4 H 1.259425739616732 0.149796800304816 0.553416576945122 C1 C 1.412745979833606 0.051177419489435 0.402204951569400 H2 H 1.256342912642734 -0.006164827179426 0.319457162826721 H0 H 1.531525702785379 0.116377541111828 0.492172024128050 H1 H 1.526678853076885 0.035056732911909 0.374220786495806 H4 H 0.935903751649622 0.210887775522901 0.648595969743382 C4 C 0.940890185276126 0.225181715840315 0.707544233287280 C0 C 0.863124421289826 0.293033094765509 0.739382348524269 N0 N 1.023957356336706 0.171646529781805 0.750544664008518 C1 C 0.872063985849113 0.304576223679862 0.815476731857143 H0 H 0.796016228698140 0.336341115031740 0.704729156955642 C3 C 1.035270081433545 0.181000644112574 0.823936490266632 H5 H 1.086818614968315 0.120365378982995 0.725165883744637 C2 C 0.959818158082299 0.247877478296830 0.858259700479091 H1 H 0.812079261304766 0.358098596673473 0.840864751742759 H3 H 1.108214159160293 0.135557417328015 0.853881824906461 H2 H 0.968880464650544 0.255600892955573 0.917739713791778 Cl0 Cl 1.221710996136971 0.035047535565565 0.681431203085209 #END data_rank_19 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.404818117423493 _cell_length_b 7.999836850935757 _cell_length_c 20.246944614105246 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.850286809914948 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.821416223564398 1.273678406213653 -0.256468564164615 H5 H -1.023518066406383 1.278639596281968 -0.201744029986528 N0 N -1.122344454464839 1.276753396603199 -0.166811791193398 C3 C -1.179380080505937 1.422750039562259 -0.143296386700328 C4 C -1.175753404802008 1.127574507202996 -0.145101558393076 C2 C -1.299573647026433 1.422502306384692 -0.095136023723986 H3 H -1.131270984666278 1.536457519688598 -0.165661153722074 C0 C -1.296231442241697 1.120775396147449 -0.097140366795469 H4 H -1.124917631257226 1.016832398800531 -0.168750655775798 C1 C -1.360349146882585 1.269898647218295 -0.072274934381424 H2 H -1.341238491260258 1.541194144588444 -0.075192673758952 H0 H -1.334590989290094 0.999450072205540 -0.078542482729738 H1 H -1.460297122533075 1.266720252632179 -0.036184996386890 H3 H -0.658152148375725 1.058051424094554 -0.170668445074689 C3 C -0.684889435664187 0.931443037458295 -0.154383000680376 C2 C -0.629312972857917 0.788464557832127 -0.185168954551338 N0 N -0.782437169477165 0.918119067154814 -0.102025839290968 C1 C -0.677262957463275 0.632671250642168 -0.161244948963913 H2 H -0.545145814325603 0.799228977733748 -0.226042027193246 C4 C -0.832410741602883 0.769801541919319 -0.078183676775461 H5 H -0.808949052082901 1.029906942755971 -0.075402029094352 H1 H -0.638792626407802 0.517891278850591 -0.185228745831745 C0 C -0.779806043969421 0.623086951414067 -0.107202148952236 H4 H -0.917081183727158 0.774123302320843 -0.037001643435960 H0 H -0.815678894359949 0.502715283181558 -0.086678469384157 Cl0 Cl -0.803580377435522 1.227616245893336 -0.019562944696369 #END data_rank_20 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 17.406984998666321 _cell_length_b 8.379230103620053 _cell_length_c 8.027065372469727 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.318317762469474 1.099014466448141 0.846884051679234 H5 H -0.284550861096676 1.264326557261834 0.696330467135158 N0 N -0.265693875607112 1.365474743182119 0.624841387155750 C3 C -0.189990507472277 1.396109746473624 0.615866967385127 C4 C -0.318575409596290 1.458730937319807 0.551104301808389 C2 C -0.163844310731576 1.530211095945620 0.531886883645427 H3 H -0.151342233039916 1.314990805825622 0.680496411347150 C0 C -0.295262629679998 1.593286610299555 0.464371320691610 H4 H -0.378449308685168 1.421896323195859 0.560295352510201 C1 C -0.217192592005290 1.631122059045125 0.456237306540825 H2 H -0.102419232272740 1.554216415361372 0.525059994141559 H0 H -0.338083492015668 1.666268017529033 0.402466580734057 H1 H -0.198322302650554 1.738836167406907 0.391512312549868 H3 H -0.395208400367312 0.945126111428266 0.654280839249525 C3 C -0.412308371132897 0.917249549362062 0.526586698244330 C2 C -0.377482527774226 0.985618298922564 0.389071900495214 N0 N -0.468919049331322 0.809362475711646 0.505326582442053 C1 C -0.401906197810380 0.941029329317764 0.229834880782282 H2 H -0.329564671288001 1.067430963986554 0.406651030457941 C4 C -0.494193796177591 0.764806270403213 0.353983718704468 H5 H -0.490924378089158 0.752213099839662 0.614369756018216 C0 C -0.461189360763784 0.830178226130239 0.212135325340872 H1 H -0.374295438956042 0.991616697467462 0.119354797337193 H4 H -0.538830352851090 0.674531086508914 0.351040977437548 H0 H -0.481195102369808 0.791588019957937 0.089574242465457 Cl0 Cl -0.514749281607814 0.642175186554323 0.821781229985012 #END data_rank_21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.371561916453130 _cell_length_b 15.003320794475478 _cell_length_c 7.081888462553593 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.903403729708501 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.033713973585184 0.118424621527998 0.282095945614115 H5 H 0.128299448531661 0.011189677378370 0.295410805951994 N0 N 0.176463216520875 -0.049343287702215 0.279930468055422 C3 C 0.130129788461705 -0.126882272985689 0.331811220231952 C4 C 0.277245042854690 -0.045028741660240 0.198009397122743 C2 C 0.186532696783913 -0.206453273824548 0.300273244977407 H3 H 0.050459363774030 -0.122441696542587 0.403239622089525 C0 C 0.336954526122598 -0.122747322041143 0.163506567980185 H4 H 0.309422666303969 0.021292088906628 0.166470980378789 C1 C 0.291426232773797 -0.204374392532021 0.215939414542155 H2 H 0.146199542477202 -0.268820538169860 0.337872779918537 H0 H 0.416552055810282 -0.119301169429750 0.091717104985304 H1 H 0.339580986708855 -0.265728952573947 0.193824535704852 H4 H 0.197604583125966 0.233967135255826 0.336449464715894 C4 C 0.227316892904286 0.300351367619508 0.300605076477161 C0 C 0.167414347846484 0.377653148407293 0.336728645119411 N0 N 0.324618763452611 0.304946866762433 0.210125584165373 C1 C 0.209017066444917 0.459242343842248 0.277066678214345 H0 H 0.090771997242927 0.373601184888014 0.414994310550164 C3 C 0.367601947905909 0.382528551781475 0.152296870016673 H5 H 0.373335169406618 0.244797707578975 0.193772520759782 H1 H 0.160280740559837 0.520302003919473 0.299617777114736 C2 C 0.310986577068115 0.461744365974649 0.185361501957185 H3 H 0.444938509084140 0.378083657850362 0.075867743807214 H2 H 0.348644112549294 0.524364479818496 0.143353356831511 Cl0 Cl 0.467891280219740 0.137409694917752 0.199576036341003 #END data_rank_22 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.020466985227776 _cell_length_b 7.954404397381407 _cell_length_c 14.760631314781758 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 57.442444472367654 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.985609612104096 1.269221142277853 0.654224580203308 H5 H -1.097502492735096 1.276166849237439 0.810852871183159 N0 N -1.168175849798029 1.274327410463033 0.895532473283074 C3 C -1.219169776675738 1.420795709083854 0.947042845880853 C4 C -1.208169064299122 1.124228111280222 0.944830687621374 C2 C -1.316464821302104 1.420182119802666 1.055643322736560 H3 H -1.176610560259495 1.535211210215483 0.899941725403100 C0 C -1.304383255891635 1.117096355855353 1.053556168916585 H4 H -1.158219915246282 1.013171700302434 0.896025950875348 C1 C -1.358542153983313 1.266725662030406 1.109874197529562 H2 H -1.359821258075912 1.539197337699758 1.095808487923046 H0 H -1.338307929179665 0.995064817387733 1.092278019890846 H1 H -1.431245194210404 1.264063816914858 1.196319184362856 H4 H -1.157143987943257 1.059054668837829 0.663112168474521 C4 C -1.189106049667798 0.930290869903309 0.689558515212289 C0 C -1.125911256891404 0.789622394778869 0.627557511435906 N0 N -1.294817802316885 0.911628431854368 0.790232906208214 C1 C -1.173258426412155 0.630505146410626 0.671366158833198 H0 H -1.043055036878390 0.804181105961741 0.544980994321840 C3 C -1.341934943557060 0.759935836636147 0.835365766636351 H5 H -1.348932889602928 1.022266799314517 0.832270726001376 H1 H -1.124172423384657 0.517620424399123 0.625021121522412 C2 C -1.282329651163265 0.615348502394169 0.776416742263374 H3 H -1.425190418597897 0.760428896659988 0.919020657601274 H2 H -1.322801330349270 0.492487724512759 0.812196393729181 Cl0 Cl -1.458956319975053 1.223412379469438 0.884279873931015 #END data_rank_23 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.187272624120437 _cell_length_b 7.974696219803853 _cell_length_c 14.761146030805932 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.437237273309449 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl -0.538619482274081 1.307508593585299 0.352551448254793 H5 H -0.646633589817231 1.505627033486897 0.355585772508227 N0 N -0.699556917219525 1.619915496920019 0.365604846448357 C3 C -0.653071290149647 1.764044230809092 0.332892088738286 C4 C -0.804904297839605 1.614726761786822 0.415289750683710 C2 C -0.713507598562028 1.914579928045557 0.351193545077499 H3 H -0.569556387338329 1.754612126700960 0.290954160825732 C0 C -0.869266573088328 1.761744512655133 0.434961658613991 H4 H -0.836187229850799 1.490862184294595 0.435767220029704 C1 C -0.823214617791877 1.913420484279744 0.402371321386676 H2 H -0.672744728921348 2.031783232375000 0.327551856294237 H0 H -0.951940669189427 1.756052430791436 0.477430643138562 H1 H -0.873139935419981 2.031285678534740 0.415079536258301 H1 H -0.570843883440732 1.189001337633506 0.518312447829285 C1 C -0.643703184990772 1.192927084271616 0.568711743092754 C0 C -0.690978898741071 1.348120483879435 0.595562600088207 C2 C -0.692343411876547 1.045809824664120 0.604867003644765 C4 C -0.787280746347902 1.353092545523777 0.656867762084084 H0 H -0.651319304164929 1.465167152241001 0.571315444683223 C3 C -0.788667854360945 1.057381496563853 0.665896397105470 H2 H -0.655066493009635 0.922735999148478 0.587782345612976 N0 N -0.833003802756266 1.208748305598999 0.689644868319755 H4 H -0.832546392018472 1.468854809813835 0.678848567405085 H3 H -0.835839737350395 0.948385821628595 0.694069783673778 H5 H -0.903111901259419 1.213556155486442 0.739900714806950 Cl0 Cl -1.012390661998200 1.289827568088899 0.342293182099590 #END data_rank_24 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.005805167929045 _cell_length_b 7.960447599187451 _cell_length_c 14.787652111893479 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 122.690366303917116 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.538622714904794 0.722690524940721 0.868187572894285 H5 H 0.647956118898261 0.522708259886920 0.921259026231268 N0 N 0.701907662511561 0.410497968620253 0.961030680195055 C3 C 0.655828909715516 0.261292287384942 0.911605728840697 C4 C 0.807269854065004 0.424320555289278 1.062529388362524 C2 C 0.716385834704787 0.114254911099204 0.966536732949329 H3 H 0.572710335858997 0.264206733038717 0.827855992559570 C0 C 0.871268225408852 0.281034327668451 1.120728285921079 H4 H 0.838503443527920 0.551660086268584 1.092669366886855 C1 C 0.825197626879870 0.124304352279831 1.072147290113160 H2 H 0.676455927620139 -0.006747197209143 0.927446852690144 H0 H 0.953644155050557 0.292198966540510 1.203937503708600 H1 H 0.875144779510027 0.009272308248842 1.114962786725275 H1 H 0.573088871791610 0.802448056083504 1.055965219307342 C1 C 0.645227874523786 0.787755274173390 1.141963824288259 C0 C 0.681061107288600 0.626728430585770 1.186071704942205 C2 C 0.704426189230628 0.927740564593263 1.207890833738619 C4 C 0.776415309356011 0.608738750287325 1.294527052822424 H0 H 0.633611962769323 0.514617735131078 1.138265302038430 C3 C 0.799723258176881 0.903197027873734 1.315701599214437 H2 H 0.676077601871829 1.055206515197673 1.177143146430853 N0 N 0.832851765151747 0.746325234793484 1.355362094755020 H4 H 0.813192791916484 0.487746416371169 1.334602050912053 H3 H 0.853985438029760 1.006263320343691 1.371049363347493 H5 H 0.902561955540744 0.733023864838777 1.439789494960934 Cl0 Cl 1.013426036028333 0.762582892578337 1.096594646228922 #END data_rank_25 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.932161572741139 _cell_length_b 10.820104891387230 _cell_length_c 11.239380981284608 _cell_angle_alpha 93.627798566539951 _cell_angle_beta 95.058048141067232 _cell_angle_gamma 92.394219618357653 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl0 Cl 0.916594504421907 1.485963608356996 0.205789386149493 H5 H 0.692954706877447 1.583137062681839 0.097195316020333 N0 N 0.584032936228965 1.655370990022288 0.057091296278984 C3 C 0.666736887843647 1.702400922130562 -0.042505118543991 C4 C 0.385814490492178 1.704333189752071 0.117437469205164 C2 C 0.546270038132718 1.806116978024363 -0.085670804629136 H3 H 0.826496344643070 1.653895186227988 -0.085285913321975 C0 C 0.259648572049772 1.808169297535227 0.078127771144118 H4 H 0.332131598888295 1.656393500581539 0.194936870535658 C1 C 0.340446119572047 1.859150924179961 -0.024991635832817 H2 H 0.619159674906710 1.846262621203665 -0.164309964517395 H0 H 0.106620211072786 1.850531968013674 0.129676275652214 H1 H 0.241483674711090 1.939080120764217 -0.060187686397282 H3 H 0.634062624448516 1.331820991294886 0.303583240724361 C3 C 0.555986161839179 1.297915864514205 0.384011551285514 C2 C 0.357948044044550 1.356160499100771 0.444061012108618 N0 N 0.669124604469975 1.197154995642454 0.427523710302238 C1 C 0.278651716702445 1.308594557451196 0.548954290453850 H2 H 0.265342472771321 1.436337751333759 0.406453592275531 C4 C 0.596731654961862 1.148660279762892 0.528022642155107 H5 H 0.811314827629747 1.148321943646108 0.377282276463377 C0 C 0.398074987302900 1.202910277767889 0.590774928656464 H1 H 0.128549078132364 1.354815412582991 0.599633673388752 H4 H 0.705951017577604 1.068701902892000 0.557815267869901 H0 H 0.335333491665999 1.160237245646176 0.669789734652158 Cl0 Cl 1.028195257454148 1.039638005339910 0.285481257972098 #END