# ================================================== ############ (oLin-0)I2 salt structure ############ # ================================================== data_(oLin-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.14317623 _cell_length_b 7.62033060 _cell_length_c 9.45528724 _cell_angle_alpha 113.4785 _cell_angle_beta 89.9847 _cell_angle_gamma 89.9986 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.00956234 0.88357406 0.36371277 I I002 1.00 0.49028006 0.38393035 0.36394214 I I003 1.00 0.46230033 0.70633459 0.98136589 I I004 1.00 0.03781169 0.20619786 0.98127784 C C001 1.00 0.97814445 0.57059076 0.81815631 C C002 1.00 0.55148795 0.10717488 0.67353057 C C003 1.00 0.49169614 0.92489385 0.54079236 C C004 1.00 0.00790871 0.42439073 0.54058795 C C005 1.00 0.94873140 0.60695196 0.67340261 C C006 1.00 0.52205653 0.07080769 0.81828880 N N001 1.00 0.52120112 0.93224152 0.38793349 N N002 1.00 0.55340378 0.24320106 0.96171719 N N003 1.00 0.97866230 0.43193275 0.38775867 N N004 1.00 0.94677991 0.74302818 0.96156671 H H001 1.00 0.61743095 0.96086803 0.82172909 H H002 1.00 0.34313908 0.89743726 0.54922339 H H003 1.00 0.57013502 0.80159930 0.53975418 H H004 1.00 0.66330797 0.92199146 0.36189002 H H005 1.00 0.47383974 0.05850132 0.38358025 H H006 1.00 0.49348590 0.36581968 0.95885040 H H007 1.00 0.49982218 0.22783998 0.05751956 H H008 1.00 0.69631433 0.26751804 0.98085268 H H009 1.00 0.37936318 0.02318175 0.82358035 H H010 1.00 0.45514003 0.82197550 0.30057703 H H011 1.00 0.02644614 0.55807541 0.38343668 H H012 1.00 0.12084081 0.52291389 0.82337941 H H013 1.00 0.80385711 0.76740695 0.98072776 H H014 1.00 0.04448438 0.32145597 0.30033250 H H015 1.00 0.80154146 0.63959768 0.66172759 H H016 1.00 0.00675061 0.86561028 0.95867054 H H017 1.00 0.83653254 0.42214650 0.36182509 H H018 1.00 0.03380689 0.72811747 0.67644295 H H019 1.00 0.92887958 0.30143700 0.53960272 H H020 1.00 0.15633682 0.39626002 0.54886378 H H021 1.00 0.46679774 0.22867233 0.67680872 H H022 1.00 0.88273583 0.46069447 0.82163832 H H023 1.00 0.00028855 0.72764886 0.05736078 H H024 1.00 0.69875684 0.13932203 0.66163024 # ================================================== ############ (oLin-1)I2 salt structure ############ # ================================================== data_(oLin-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.10832240 _cell_length_b 7.21158302 _cell_length_c 12.29037960 _cell_angle_alpha 68.8851 _cell_angle_beta 90.0052 _cell_angle_gamma 90.0012 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.01893924 0.54234315 0.37817510 I I002 1.00 0.48110779 0.04233094 0.37812044 I I003 1.00 0.02601659 0.16517131 0.10561723 I I004 1.00 0.47396783 0.66521297 0.10559456 C C001 1.00 0.48960053 0.40643500 0.53221700 C C002 1.00 0.57154046 0.47906074 0.62364419 C C003 1.00 0.57268596 0.37164326 0.84976963 C C004 1.00 0.92728013 0.87161261 0.84980222 C C005 1.00 0.49448266 0.20190792 0.95276735 C C006 1.00 0.01056063 -0.09346313 0.53224949 C C007 1.00 0.50662756 0.33408778 0.74151900 C C008 1.00 0.92843214 -0.02096526 0.62367304 C C009 1.00 0.99340526 0.83410523 0.74155373 C C010 1.00 0.00544466 0.70183942 0.95280489 N N001 1.00 0.52885402 0.53841648 0.41046189 N N002 1.00 0.53782835 0.21052289 0.06877585 N N003 1.00 0.96215024 0.71047564 0.06880871 N N004 1.00 0.97118661 0.03844918 0.41049301 H H001 1.00 0.72672835 0.37383910 0.85370468 H H002 1.00 0.52131260 0.51522836 0.84937523 H H003 1.00 0.54907291 0.06026309 0.95351062 H H004 1.00 0.54481594 0.26028506 0.54175679 H H005 1.00 0.33671212 0.39454111 0.54016671 H H006 1.00 0.72551422 0.48329058 0.61802915 H H007 1.00 0.46276383 0.48908943 0.35152172 H H008 1.00 0.47031723 0.09888925 0.13393512 H H009 1.00 0.49647700 0.34342900 0.07652578 H H010 1.00 0.67232535 0.54459747 0.39259781 H H011 1.00 0.48437681 0.68283648 0.39426295 H H012 1.00 0.68135109 0.19448891 0.08651155 H H013 1.00 0.34143283 0.19618678 0.94751322 H H014 1.00 0.52290958 0.63018165 0.60940396 H H015 1.00 0.02965126 0.59881615 0.13397101 H H016 1.00 0.97688236 0.13020298 0.60945951 H H017 1.00 0.03734421 -0.01081688 0.35155384 H H018 1.00 0.01552988 0.18292077 0.39428508 H H019 1.00 0.00354222 0.84336125 0.07656168 H H020 1.00 0.82771854 0.04448879 0.39263372 H H021 1.00 0.14786032 0.83094075 0.74216181 H H022 1.00 0.94899178 0.68385387 0.74953892 H H023 1.00 0.95079906 0.56022393 0.95353957 H H024 1.00 0.15849176 0.69606337 0.94755830 H H025 1.00 0.16345881 -0.10511865 0.54020295 H H026 1.00 0.95557087 0.76029763 0.54178992 H H027 1.00 0.35217574 0.33081722 0.74210928 H H028 1.00 0.77445910 -0.01692076 0.61802991 H H029 1.00 0.77323447 0.87381335 0.85369230 H H030 1.00 0.97863966 0.01518112 0.84944236 H H031 1.00 0.81862876 0.69447683 0.08653969 H H032 1.00 0.55114870 0.18386313 0.74951106 # ================================================== ############ (oLin-2)I2 salt structure ############ # ================================================== data_(oLin-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.07750203 _cell_length_b 7.11063714 _cell_length_c 17.33440317 _cell_angle_alpha 54.3110 _cell_angle_beta 89.9970 _cell_angle_gamma 90.0004 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.01136820 0.83224977 0.32224079 I I002 1.00 0.48854021 0.33226150 0.32225856 I I003 1.00 0.47545280 0.14036319 0.10265977 I I004 1.00 0.02451204 0.64040278 0.10263984 C C001 1.00 0.51437313 0.37390395 0.62585676 C C002 1.00 0.02848671 0.10066996 0.45441080 C C003 1.00 0.47135112 0.60072837 0.45442575 C C004 1.00 0.00755951 0.28536756 0.97121405 C C005 1.00 0.89708566 0.82056966 0.71661559 C C006 1.00 0.60284466 0.32057431 0.71661777 C C007 1.00 0.51951705 0.09575883 0.80124074 C C008 1.00 0.49247266 0.78529616 0.97122501 C C009 1.00 0.92057337 0.09223044 0.53196050 C C010 1.00 0.91070483 0.51383940 0.89929430 C C011 1.00 0.98045834 0.59579787 0.80123120 C C012 1.00 0.58924139 0.01385073 0.89929889 C C013 1.00 0.57934113 0.59222655 0.53196570 C C014 1.00 0.98555172 0.87391824 0.62584604 N N001 1.00 0.97874003 0.29808296 0.35645231 N N002 1.00 0.52115103 0.79809443 0.35646204 N N003 1.00 0.96793309 0.19371768 0.07143429 N N004 1.00 0.53204458 0.69370252 0.07144157 H H001 1.00 0.73184231 0.58709671 0.52223152 H H002 1.00 0.00260601 0.94428554 0.45812599 H H003 1.00 0.96406544 0.15133777 0.96264409 H H004 1.00 0.16087689 0.30283629 0.96313858 H H005 1.00 0.18029708 0.11278993 0.46177429 H H006 1.00 0.74299952 0.99072755 0.90456904 H H007 1.00 0.55563756 0.14114113 0.91370004 H H008 1.00 0.55071167 0.74727767 0.52945120 H H009 1.00 0.46284822 0.53966667 0.11735734 H H010 1.00 0.31955994 0.61293993 0.46179638 H H011 1.00 0.33915295 0.80264293 0.96315267 H H012 1.00 0.53608139 0.65130089 0.96265719 H H013 1.00 0.48946029 0.80809676 0.08678648 H H014 1.00 0.13471424 0.61478664 0.79938747 H H015 1.00 0.95399838 0.45850933 0.79157257 H H016 1.00 0.94421155 0.64116123 0.91369122 H H017 1.00 0.76805934 0.08711339 0.52225545 H H018 1.00 0.49712497 0.44431771 0.45814185 H H019 1.00 0.36525419 0.11466112 0.79940758 H H020 1.00 0.75668906 0.30478209 0.71462478 H H021 1.00 0.36041449 0.38283918 0.63113286 H H022 1.00 0.66389912 0.79812351 0.34229176 H H023 1.00 0.44592190 0.79294576 0.30704013 H H024 1.00 0.67567041 0.66363929 0.08668372 H H025 1.00 0.49327564 0.95679353 0.34440093 H H026 1.00 0.57671826 0.46259749 0.72332104 H H027 1.00 0.75695699 0.49059483 0.90457768 H H028 1.00 0.13951040 0.88288521 0.63110658 H H029 1.00 0.96030449 0.72526895 0.62323370 H H030 1.00 0.82430205 0.16360232 0.08667413 H H031 1.00 0.03714895 0.03972525 0.11734449 H H032 1.00 0.00668219 0.45675607 0.34439507 H H033 1.00 0.05394436 0.29290717 0.30702380 H H034 1.00 0.01045310 0.30813169 0.08678396 H H035 1.00 0.83598495 0.29816985 0.34228287 H H036 1.00 0.74324518 0.80470766 0.71464317 H H037 1.00 0.92317628 0.96261209 0.72331050 H H038 1.00 0.53962682 0.22526041 0.62324082 H H039 1.00 0.54604593 0.95848123 0.79158310 H H040 1.00 0.94926286 0.24729083 0.52942896 # ================================================== ############ (eLin-0)I2 salt structure ############ # ================================================== data_(eLin-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.32611556 _cell_length_b 8.36058699 _cell_length_c 8.04042972 _cell_angle_alpha 101.9020 _cell_angle_beta 89.9614 _cell_angle_gamma 90.1934 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.98688796 0.83884887 0.39680663 I I002 1.00 0.51331025 0.34015718 0.39732469 I I003 1.00 0.01341668 0.16377707 0.91753807 I I004 1.00 0.48696714 0.66244714 0.91706252 C C001 1.00 0.51141302 0.85161462 0.44198009 C C002 1.00 0.98832024 0.35029634 0.44280899 C C003 1.00 0.06330242 0.45008202 0.60251242 C C004 1.00 0.43695605 0.94960217 0.60264333 C C005 1.00 0.56336179 0.05302294 0.71179304 C C006 1.00 0.93695754 0.55252663 0.71188708 C C007 1.00 0.01195326 0.65231061 0.87154701 C C008 1.00 0.48889232 0.15099668 0.87241034 N N001 1.00 0.60507770 0.27355191 0.96549566 N N002 1.00 0.39520387 0.72904091 0.34888749 N N003 1.00 0.89553711 0.77375113 0.96488379 N N004 1.00 0.10475076 0.22887238 0.34942028 H H001 1.00 0.07931449 0.20165497 0.21986048 H H002 1.00 0.38015640 0.86708706 0.67490809 H H003 1.00 0.34238312 0.02857171 0.56985872 H H004 1.00 0.54813245 0.93081899 0.35632374 H H005 1.00 0.61684736 0.78413204 0.46927864 H H006 1.00 0.40368525 0.61996912 0.39024575 H H007 1.00 0.57945463 0.30100028 0.09499555 H H008 1.00 0.42086569 0.70156489 0.21937101 H H009 1.00 0.65793206 0.97402213 0.74452072 H H010 1.00 0.62014890 0.13549777 0.63948606 H H011 1.00 0.22260955 0.27061797 0.36392227 H H012 1.00 0.59661074 0.38262049 0.92416219 H H013 1.00 0.09635577 0.11950299 0.39028984 H H014 1.00 0.92094407 0.80096876 0.09443432 H H015 1.00 0.45218203 0.07178547 0.95804113 H H016 1.00 0.38346385 0.21846517 0.84510633 H H017 1.00 0.12123922 0.36890447 0.67511273 H H018 1.00 0.88372382 0.28165096 0.47144929 H H019 1.00 0.95012070 0.42840063 0.35686648 H H020 1.00 0.11657231 0.72094024 0.84295088 H H021 1.00 0.05008152 0.57420912 0.95750412 H H022 1.00 0.84321377 0.47265601 0.74583821 H H023 1.00 0.77767592 0.73202412 0.95047785 H H024 1.00 0.27731817 0.76993533 0.36305167 H H025 1.00 0.87905774 0.63369458 0.63928043 H H026 1.00 0.15704268 0.52995574 0.56852354 H H027 1.00 0.90395954 0.88312912 0.92401137 H H028 1.00 0.72295588 0.23270003 0.95135886 # ================================================== ############ (eLin-1)I2 salt structure ############ # ================================================== data_(eLin-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.32427715 _cell_length_b 8.32873359 _cell_length_c 9.79738600 _cell_angle_alpha 93.8876 _cell_angle_beta 89.9776 _cell_angle_gamma 90.4581 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.97089750 0.80336863 0.33190038 I I002 1.00 0.52996899 0.30619971 0.33319003 I I003 1.00 0.02915007 0.19875125 0.92653975 I I004 1.00 0.47003273 0.69559171 0.92543249 C C001 1.00 0.45877348 0.05174285 0.68619958 C C002 1.00 0.48712109 0.79397758 0.34881619 C C003 1.00 0.51288271 0.20780072 0.90985836 C C004 1.00 0.42201739 0.84365640 0.48941432 C C005 1.00 0.54118187 0.94999450 0.57247938 C C006 1.00 0.57794524 0.15811270 0.76923503 C C007 1.00 0.95903288 0.44911917 0.57253194 C C008 1.00 0.98781609 0.70989921 0.90892523 C C009 1.00 0.01216006 0.29225264 0.34956734 C C010 1.00 0.04098462 0.55307824 0.68593374 C C011 1.00 0.92100844 0.65561073 0.76967003 C C012 1.00 0.07901175 0.34662731 0.48877241 N N001 1.00 0.87378494 0.82015135 0.98556389 N N002 1.00 0.62637660 0.32059947 0.98627189 N N003 1.00 0.12619438 0.18202980 0.27292839 N N004 1.00 0.37361481 0.68124522 0.27236484 H H001 1.00 0.30930409 0.90855435 0.47787812 H H002 1.00 0.69068801 0.09323560 0.78075488 H H003 1.00 0.60787193 0.26482404 0.71424522 H H004 1.00 0.50375973 0.89861734 0.28866445 H H005 1.00 0.39527661 0.97274590 0.75348959 H H006 1.00 0.39206610 0.73695016 0.54439147 H H007 1.00 0.63247834 0.87454086 0.61632183 H H008 1.00 0.61024237 0.43644477 0.95632675 H H009 1.00 0.60215660 0.73260939 0.35367182 H H010 1.00 0.49631178 0.10315336 0.97002586 H H011 1.00 0.39781528 0.26912188 0.90502106 H H012 1.00 0.38967683 0.56538918 0.30229431 H H013 1.00 0.39630731 0.67776192 0.16781206 H H014 1.00 0.25499193 0.71517227 0.28840466 H H015 1.00 0.36746386 0.12717975 0.64236925 H H016 1.00 0.60470936 0.02900260 0.50521405 H H017 1.00 0.18969934 0.41587515 0.47498371 H H018 1.00 0.88711524 0.76012279 0.71397738 H H019 1.00 0.89840592 0.22725843 0.35674431 H H020 1.00 0.13073357 0.63142912 0.64174714 H H021 1.00 0.89373655 0.52622442 0.50567077 H H022 1.00 0.86930195 0.37076221 0.61673249 H H023 1.00 0.10625081 0.47598922 0.75282055 H H024 1.00 0.60370303 0.32408055 0.09083760 H H025 1.00 0.81026673 0.58641808 0.78341533 H H026 1.00 0.88922610 0.93645081 0.95591966 H H027 1.00 0.89655449 0.82368449 0.09010493 H H028 1.00 0.75522716 0.78403751 0.96946219 H H029 1.00 0.24474417 0.21811722 0.28904452 H H030 1.00 0.10346705 0.17849927 0.16839219 H H031 1.00 0.11078313 0.06572705 0.30253438 H H032 1.00 0.00758520 0.60703200 0.97021855 H H033 1.00 0.10161503 0.77485566 0.90181203 H H034 1.00 0.99230432 0.39506012 0.28824872 H H035 1.00 0.11298740 0.24218156 0.54449025 H H036 1.00 0.74501403 0.28672378 0.97020162 # ================================================== ############ (eLin-2)I2 salt structure ############ # ================================================== data_(eLin-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.31510170 _cell_length_b 8.40965678 _cell_length_c 11.74305011 _cell_angle_alpha 80.8641 _cell_angle_beta 89.9481 _cell_angle_gamma 89.5873 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 -0.00615697 0.25986362 0.94938862 I I002 1.00 0.49369285 0.24128216 0.27368244 I I003 1.00 0.00678393 0.74277256 0.27331135 I I004 1.00 0.50713875 0.76098739 0.95014235 C C001 1.00 0.94970144 0.74365815 0.79197522 C C002 1.00 0.97298002 0.24539066 0.31597301 C C003 1.00 0.44830150 0.76064659 0.43054338 C C004 1.00 0.45066443 0.94553030 0.58095946 C C005 1.00 0.54938316 0.05671944 0.64288593 C C006 1.00 0.44878398 0.14430201 0.72216025 C C007 1.00 0.05042563 0.25831675 0.43077345 C C008 1.00 0.94784030 0.35912443 0.50090403 C C009 1.00 0.02788564 0.75734664 0.90639887 C C010 1.00 0.55209365 0.24158435 0.79325330 C C011 1.00 0.52851776 0.74279091 0.31740316 C C012 1.00 0.47218168 0.25943932 0.90648605 C C013 1.00 0.05223179 0.64317106 0.72159833 C C014 1.00 0.95117713 0.55845894 0.64168839 C C015 1.00 0.04883313 0.44381930 0.58086726 C C016 1.00 0.55140571 0.85791584 0.50179058 N N001 1.00 0.57885983 0.34611531 0.97787414 N N002 1.00 0.42203850 0.65614914 0.24587446 N N003 1.00 0.07966114 0.15626131 0.24530249 N N004 1.00 0.92137556 0.84628208 0.97734218 H H001 1.00 0.58000665 0.36025514 0.74417343 H H002 1.00 0.38826659 0.85808165 0.64495628 H H003 1.00 0.64251509 -0.01419213 0.69468003 H H004 1.00 0.61171330 0.14423239 0.57888804 H H005 1.00 0.38114346 0.05455182 0.78078720 H H006 1.00 0.35760096 0.01644844 0.52911003 H H007 1.00 0.35975526 0.22250917 0.67186352 H H008 1.00 0.66761634 0.17951621 0.81246668 H H009 1.00 0.33279484 0.82271509 0.41119420 H H010 1.00 0.30252253 0.69005502 0.25224728 H H011 1.00 0.35838302 0.32548594 0.89489113 H H012 1.00 0.44846526 0.14101798 0.95651628 H H013 1.00 0.55233104 0.86121020 0.26740408 H H014 1.00 0.64230216 0.67672998 0.32916474 H H015 1.00 0.45327196 0.68065914 0.15918842 H H016 1.00 0.85695321 0.28394102 0.55055610 H H017 1.00 0.10895046 0.35456105 0.64552976 H H018 1.00 0.14372006 0.51156051 0.52973808 H H019 1.00 0.61920323 -0.05235816 0.44325274 H H020 1.00 0.42029151 0.64195795 0.47956934 H H021 1.00 0.16799453 0.31544015 0.41386050 H H022 1.00 0.14289010 0.81978115 0.89655145 H H023 1.00 0.83252748 0.68593816 0.80948631 H H024 1.00 0.42979140 0.53223967 0.26983507 H H025 1.00 0.54784027 0.32163115 0.06460041 H H026 1.00 0.69837230 0.31224448 0.97134445 H H027 1.00 0.57096660 0.47003185 0.95395047 H H028 1.00 0.88240142 0.45092275 0.44163946 H H029 1.00 0.04876373 0.63769974 0.95593999 H H030 1.00 0.89107186 0.64770277 0.57701829 H H031 1.00 0.85767146 0.18348241 0.32528783 H H032 1.00 -0.04704531 0.36526727 0.26655040 H H033 1.00 0.07121100 0.03256575 0.26958967 H H034 1.00 0.04908095 0.18081731 0.15846262 H H035 1.00 0.19918581 0.18819161 0.25214721 H H036 1.00 0.95229860 0.82176617 0.06411527 H H037 1.00 0.92967749 0.97001191 0.95311650 H H038 1.00 0.80184075 0.81414770 0.97082438 H H039 1.00 0.64028787 0.77966665 0.55221090 H H040 1.00 0.14286343 0.71859086 0.67186407 H H041 1.00 0.11796886 0.55142400 0.78069947 H H042 1.00 0.92536115 0.86369994 0.74313825 H H043 1.00 0.07391111 0.13805454 0.47954519 H H044 1.00 0.85630481 0.49070605 0.69281824 # ================================================== ############ (sBra-0)I2 salt structure ############ # ================================================== data_(sBra-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.79344468 _cell_length_b 7.78371933 _cell_length_c 9.45905961 _cell_angle_alpha 111.5023 _cell_angle_beta 90.0002 _cell_angle_gamma 89.9995 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 -0.00447653 -0.18371878 0.34450212 I I002 1.00 0.50447537 0.31628000 0.34450200 I I003 1.00 0.00503077 0.12305565 -0.00054983 I I004 1.00 0.49497181 0.62305645 -0.00054869 C C001 1.00 0.65878336 0.14332638 0.66714091 C C002 1.00 0.50421545 0.84830666 0.53488117 C C003 1.00 0.50040849 0.98105751 0.81428760 C C004 1.00 0.84121715 0.64332726 0.66714155 C C005 1.00 0.33763332 0.14022076 0.67172811 C C006 1.00 0.50001035 0.03090811 0.67199197 C C007 1.00 0.16236713 0.64021894 0.67172619 C C008 1.00 -0.00420880 0.34830677 0.53488248 C C009 1.00 -0.00000828 0.53090434 0.67199036 C C010 1.00 -0.00040483 0.48105643 0.81428590 N N001 1.00 0.54965067 0.14047871 0.95353917 N N002 1.00 0.45117885 0.87099143 0.39114095 N N003 1.00 0.04881164 0.37098368 0.39113614 N N004 1.00 0.95035472 0.64047883 0.95353875 H H001 1.00 0.37328641 0.93744890 0.83502367 H H002 1.00 0.49885145 0.98955652 0.38006160 H H003 1.00 0.50762748 0.12578863 0.05203817 H H004 1.00 0.49101284 0.76172916 0.29565281 H H005 1.00 0.59026756 0.87045735 0.80531413 H H006 1.00 0.41941869 0.74454575 0.54891642 H H007 1.00 0.32881063 0.25994198 0.77756913 H H008 1.00 0.22213695 0.05652003 0.66081874 H H009 1.00 0.31832890 0.87503729 0.38207787 H H010 1.00 0.68226878 0.15401516 0.96439359 H H011 1.00 0.77656552 0.07727440 0.68468763 H H012 1.00 0.34235122 0.19358604 0.57979618 H H013 1.00 0.50189979 0.26639261 0.95760235 H H014 1.00 0.63377299 0.79240982 0.51644351 H H015 1.00 0.00114208 0.48955638 0.38006062 H H016 1.00 0.86622627 0.29240867 0.51644443 H H017 1.00 0.85047210 0.78318323 0.75220517 H H018 1.00 0.72343523 0.57727459 0.68468760 H H019 1.00 0.83296524 0.65781967 0.55693496 H H020 1.00 0.27786342 0.55651743 0.66081579 H H021 1.00 0.15764749 0.69358234 0.57979210 H H022 1.00 0.17118972 0.75993974 0.77756504 H H023 1.00 0.81773421 0.65401610 0.96439270 H H024 1.00 0.99237688 0.62578873 0.05203766 H H025 1.00 0.00898562 0.26173133 0.29565490 H H026 1.00 0.18167131 0.37503728 0.38207503 H H027 1.00 0.64952722 0.28318321 0.75220764 H H028 1.00 0.08058329 0.24454573 0.54891371 H H029 1.00 0.12671849 0.43745026 0.83502274 H H030 1.00 0.90973952 0.37045680 0.80531344 H H031 1.00 0.99810228 0.76639307 0.95760189 H H032 1.00 0.66703303 0.15782063 0.55693835 # ================================================== ############ (sBra-1)I2 salt structure ############ # ================================================== data_(sBra-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.75218326 _cell_length_b 8.14681385 _cell_length_c 11.65668416 _cell_angle_alpha 67.2123 _cell_angle_beta 90.0139 _cell_angle_gamma 89.9970 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.01235447 0.55638454 0.39082324 I I002 1.00 0.48915625 0.05631847 0.39091364 I I003 1.00 0.51788853 0.70432875 0.06417992 I I004 1.00 0.98386203 0.20429768 0.06412351 C C001 1.00 0.45793551 0.27076233 0.84764235 C C002 1.00 0.71169027 0.45645179 0.73382536 C C003 1.00 0.00799054 0.78790460 0.97024850 C C004 1.00 0.51614764 0.43163086 0.73211750 C C005 1.00 0.96648196 0.02328313 0.49627527 C C006 1.00 0.46289451 0.39186362 0.61811465 C C007 1.00 0.98546319 0.93162542 0.73208083 C C008 1.00 0.49367229 0.28799802 0.97026485 C C009 1.00 0.07807649 0.09940732 0.72837827 C C010 1.00 0.78991597 0.95646910 0.73375211 C C011 1.00 0.04372507 0.77073270 0.84761911 C C012 1.00 0.42351041 0.59942595 0.72837709 C C013 1.00 0.53515101 0.52317587 0.49634759 C C014 1.00 0.03867959 0.89188918 0.61806692 N N001 1.00 0.46242577 0.48794565 0.38995027 N N002 1.00 0.06939378 0.62538114 0.07492570 N N003 1.00 0.43240415 0.12544408 0.07495847 N N004 1.00 0.03911187 0.98796375 0.38992600 H H001 1.00 0.78095720 0.34062507 0.73184818 H H002 1.00 0.87094664 0.80099745 0.98560219 H H003 1.00 0.99873892 0.16084463 0.48019195 H H004 1.00 0.28381096 0.57886855 0.73267890 H H005 1.00 0.07544717 0.90023461 0.97846975 H H006 1.00 0.46165758 0.63436309 0.80638508 H H007 1.00 0.45292488 0.71433142 0.64318994 H H008 1.00 0.75340529 0.57299533 0.65351159 H H009 1.00 0.47677200 0.00930738 0.06825162 H H010 1.00 0.63070077 0.30116547 0.98564088 H H011 1.00 0.42611597 0.40029521 0.97847501 H H012 1.00 0.67476630 0.51282461 0.49117239 H H013 1.00 0.50301030 0.66078517 0.48023727 H H014 1.00 0.18275822 0.75172129 0.84051612 H H015 1.00 0.97991932 0.65036627 0.84787439 H H016 1.00 0.72066624 0.84065719 0.73174144 H H017 1.00 0.03998719 0.13430638 0.80640732 H H018 1.00 0.75242960 0.47623961 0.81720153 H H019 1.00 0.04858050 0.21434145 0.64320603 H H020 1.00 0.17986804 0.89230348 0.61267212 H H021 1.00 0.31891196 0.25172121 0.84051422 H H022 1.00 0.46990651 0.12332263 0.16083563 H H023 1.00 0.32960823 0.50609334 0.38528486 H H024 1.00 0.51178294 0.57084394 0.30479252 H H025 1.00 0.29849341 0.12211631 0.07528208 H H026 1.00 0.48494742 0.35843479 0.39780716 H H027 1.00 0.74919043 0.97623371 0.81713042 H H028 1.00 -0.00400696 0.75737369 0.63112223 H H029 1.00 0.82686024 0.01309125 0.49106091 H H030 1.00 0.20331003 0.62211927 0.07525522 H H031 1.00 0.03191223 0.62322786 0.16079027 H H032 1.00 0.01651541 0.85848151 0.39777184 H H033 1.00 0.98978324 0.07088873 0.30475303 H H034 1.00 0.02510743 0.50923520 0.06820315 H H035 1.00 0.17192695 0.00599680 0.38529236 H H036 1.00 0.50552725 0.25731251 0.63119658 H H037 1.00 0.32170356 0.39239123 0.61263544 H H038 1.00 0.52180003 0.15038114 0.84795642 H H039 1.00 0.21778365 0.07885443 0.73267051 H H040 1.00 0.74815558 0.07302919 0.65343653 # ================================================== ############ (sBra-2) I2 salt structure ############ # ================================================== data_(sBra-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.70199757 _cell_length_b 7.34388437 _cell_length_c 17.88169736 _cell_angle_alpha 50.2962 _cell_angle_beta 89.9985 _cell_angle_gamma 89.9995 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.52721824 0.20730676 0.08977978 I I002 1.00 0.00343034 0.83385662 0.33051574 I I003 1.00 0.97275702 0.70731287 0.08977535 I I004 1.00 0.49659030 0.33386110 0.33052643 C C001 1.00 0.43354670 0.59356982 0.70263413 C C002 1.00 0.94792852 0.12176915 0.52301638 C C003 1.00 0.53103598 0.07233895 0.89693573 C C004 1.00 0.06697088 0.35318022 0.97851969 C C005 1.00 0.71901308 0.41814652 0.71164841 C C006 1.00 0.06645962 0.09357811 0.70262560 C C007 1.00 0.96895525 0.57234479 0.89692934 C C008 1.00 0.46831667 0.42220985 0.61991023 C C009 1.00 0.03173723 0.12962517 0.44443654 C C010 1.00 0.45831386 0.15621241 0.80023222 C C011 1.00 0.55209070 0.62176494 0.52302295 C C012 1.00 0.78099184 0.91815351 0.71164493 C C013 1.00 0.04168659 0.65622012 0.80022503 C C014 1.00 0.43301629 0.85316734 0.97852625 C C015 1.00 0.46826586 0.62965765 0.44443945 C C016 1.00 0.03169118 0.92221384 0.61990358 C C017 1.00 0.97746935 0.89873070 0.70862478 C C018 1.00 0.52253540 0.39872322 0.70863139 N N001 1.00 0.53783085 0.82545456 0.34616103 N N002 1.00 0.96218400 0.32544029 0.34615654 N N003 1.00 0.50720046 0.74868352 0.07525691 N N004 1.00 0.99278524 0.24868761 0.07525027 H H001 1.00 0.76480236 0.59014219 0.64694311 H H002 1.00 0.78540037 0.28163181 0.71536926 H H003 1.00 0.71460382 0.78164141 0.71536477 H H004 1.00 0.74180778 0.90011667 0.77477043 H H005 1.00 0.73520544 0.09015101 0.64694076 H H006 1.00 0.47219162 0.76988404 0.63725673 H H007 1.00 0.20700226 0.07866956 0.70061095 H H008 1.00 0.02781723 0.26989257 0.63724871 H H009 1.00 0.03536958 0.08120386 0.76541689 H H010 1.00 0.75819382 0.40011297 0.77477284 H H011 1.00 0.29687499 0.89165370 0.98009136 H H012 1.00 0.51919869 0.20889145 0.90430647 H H013 1.00 0.69206816 0.59268964 0.52441206 H H014 1.00 0.53505532 0.79262931 0.50616208 H H015 1.00 0.49005175 0.46597878 0.45634679 H H016 1.00 0.32842028 0.65818682 0.44094099 H H017 1.00 0.43857863 0.71526369 0.97200062 H H018 1.00 0.50236223 0.86869880 0.08778474 H H019 1.00 0.17294858 0.94525251 0.61203424 H H020 1.00 0.00502316 0.75477960 0.63502720 H H021 1.00 0.46463495 0.58119551 0.76542508 H H022 1.00 0.66940099 0.03022266 0.90296581 H H023 1.00 0.29300426 0.57866068 0.70062214 H H024 1.00 0.86310007 0.20411785 0.08053906 H H025 1.00 0.48817810 0.02138739 0.79335207 H H026 1.00 0.44337061 0.59838134 0.13152911 H H027 1.00 0.67122471 0.81325528 0.34198011 H H028 1.00 0.48317560 0.82875963 0.29295561 H H029 1.00 0.63687770 0.70411619 0.08054515 H H030 1.00 0.51446208 0.98818336 0.32832412 H H031 1.00 0.06142053 0.21527264 0.97199423 H H032 1.00 0.20311423 0.39167203 0.98008395 H H033 1.00 0.18377977 0.66280912 0.80218710 H H034 1.00 0.05660623 0.09840040 0.13152156 H H035 1.00 -0.01441752 0.48815968 0.32831713 H H036 1.00 0.98078539 0.70889838 0.90429962 H H037 1.00 0.83059253 0.53022179 0.90296114 H H038 1.00 0.96498816 0.29263928 0.50614890 H H039 1.00 0.80794541 0.09271785 0.52440933 H H040 1.00 0.17158411 0.15811959 0.44093715 H H041 1.00 0.00991340 0.96594919 0.45634715 H H042 1.00 0.01683541 0.32871979 0.29295264 H H043 1.00 0.99760832 0.36871369 0.08777673 H H044 1.00 0.82879476 0.31326639 0.34197604 H H045 1.00 0.49497828 0.25477769 0.63503204 H H046 1.00 0.32706079 0.44525757 0.61204166 H H047 1.00 0.31621943 0.16279768 0.80219487 H H048 1.00 0.01182698 0.52139602 0.79334526 # ================================================== ############ (dBra-0)I2 salt structure ############ # ================================================== data_(dBra-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 9.63922486 _cell_length_b 7.14589448 _cell_length_c 10.06761737 _cell_angle_alpha 75.3250 _cell_angle_beta 90.6404 _cell_angle_gamma 90.4213 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.95284346 0.79035301 0.01831944 I I002 1.00 0.54924341 0.29259648 0.02009506 I I003 1.00 0.04739238 0.21568485 0.27836165 I I004 1.00 0.44935109 0.71551686 0.27580813 C C001 1.00 0.50903786 0.08962637 0.57978911 C C002 1.00 0.00942101 0.41802097 0.71522051 C C003 1.00 0.64178806 0.07158641 0.50092430 C C004 1.00 0.51093252 0.28599738 0.61486017 C C005 1.00 0.14267312 0.44528988 0.79372131 C C006 1.00 0.01509542 0.22033728 0.68251052 C C007 1.00 0.49399559 0.91688637 0.71321876 C C008 1.00 0.98970776 0.58720903 0.58023589 C C009 1.00 0.11807073 0.59177545 0.49026085 C C010 1.00 0.35689831 0.92846034 0.78715155 C C011 1.00 0.50099308 0.72039492 0.67884192 C C012 1.00 0.38208188 0.08568988 0.48691385 C C013 1.00 0.61590034 0.92923241 0.81016485 C C014 1.00 0.85902341 0.55701087 0.49913911 C C015 1.00 0.97902519 0.78432995 0.61324919 C C016 1.00 0.88329620 0.41825041 0.80722185 N N001 1.00 0.59857459 0.80538003 0.95206752 N N002 1.00 0.40097620 0.20034459 0.34277827 N N003 1.00 0.90339560 0.30329346 0.95142466 N N004 1.00 0.09717084 0.70241127 0.34515297 H H001 1.00 0.35094757 0.05638617 0.82751206 H H002 1.00 0.42407506 0.30182783 0.67964726 H H003 1.00 0.60577612 0.30818956 0.66889583 H H004 1.00 0.49228533 0.60236781 0.77177594 H H005 1.00 0.41755873 0.70016947 0.60971230 H H006 1.00 0.50611060 0.40416326 0.52155895 H H007 1.00 0.59841881 0.70234579 0.62939115 H H008 1.00 0.34334706 0.80169187 0.87357301 H H009 1.00 0.26789019 0.92885783 0.71921957 H H010 1.00 0.69425042 0.79698928 0.00230962 H H011 1.00 0.62961453 0.07493109 0.82322336 H H012 1.00 0.35735493 0.93988388 0.47898275 H H013 1.00 0.29090763 0.14522581 0.52419116 H H014 1.00 0.56956996 0.66338427 0.95758795 H H015 1.00 0.88121455 0.79961302 0.66271737 H H016 1.00 0.06241994 0.80808755 0.68130530 H H017 1.00 0.98262411 0.90160410 0.51939904 H H018 1.00 0.83810843 0.68528228 0.41554461 H H019 1.00 0.65873571 0.20178727 0.41799974 H H020 1.00 0.71273968 0.88377224 0.77320779 H H021 1.00 0.63878334 0.94814268 0.45537075 H H022 1.00 0.20631653 0.65919194 0.52892193 H H023 1.00 0.10747891 0.20457207 0.62485925 H H024 1.00 0.52959493 0.86090598 0.00923057 H H025 1.00 0.30488866 0.21012673 0.29309018 H H026 1.00 0.43356166 0.34185080 0.33325579 H H027 1.00 0.46767719 0.13694803 0.28825944 H H028 1.00 0.85842324 0.56327113 0.81552763 H H029 1.00 0.79200712 0.35711323 0.76866428 H H030 1.00 0.86750351 0.43376764 0.45403969 H H031 1.00 0.14816328 0.44747092 0.48437308 H H032 1.00 0.97102237 0.36709321 0.00665596 H H033 1.00 0.80807902 0.29317946 0.00058469 H H034 1.00 0.93526615 0.16194758 0.96121547 H H035 1.00 0.19269096 0.71377339 0.29613332 H H036 1.00 0.03084636 0.63471524 0.29130857 H H037 1.00 0.06313548 0.84312294 0.33361144 H H038 1.00 0.16194842 0.31854196 0.87900301 H H039 1.00 0.23356327 0.45988720 0.72822179 H H040 1.00 0.13846749 0.57119662 0.83642053 H H041 1.00 0.01826549 0.10385385 0.77684398 H H042 1.00 0.92545271 0.19549561 0.62201829 H H043 1.00 0.73317821 0.05784079 0.56741028 H H044 1.00 0.76734076 0.53604773 0.56375329 # ================================================== ############ (dBra-1)I2 salt structure ############ # ================================================== data_(dBra-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.90119967 _cell_length_b 8.00278436 _cell_length_c 12.39831498 _cell_angle_alpha 71.0143 _cell_angle_beta 87.5713 _cell_angle_gamma 86.8448 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.49194232 0.34953389 0.96310167 I I002 1.00 0.99108485 0.18252832 0.27867177 I I003 1.00 0.51485590 0.65384623 0.27696276 I I004 1.00 0.01522951 0.81657533 0.96856554 C C001 1.00 0.53135273 0.79354433 0.56909519 C C002 1.00 0.99180566 0.75898338 0.56933529 C C003 1.00 0.98282945 0.42687579 0.68029643 C C004 1.00 0.03146816 0.57252477 0.56513475 C C005 1.00 0.01254586 0.65123411 0.34741067 C C006 1.00 0.20112152 0.55638458 0.54193915 C C007 1.00 0.48301530 0.98225639 0.56544258 C C008 1.00 0.53203472 0.01958808 0.67652962 C C009 1.00 0.31208388 0.00665414 0.55296503 C C010 1.00 0.03293695 0.24097642 0.67919165 C C011 1.00 0.05718647 0.45763993 0.78224007 C C012 1.00 0.81181526 0.43458509 0.69892939 C C013 1.00 0.00108073 0.34071112 0.89825516 C C014 1.00 0.55874124 0.11178136 0.45884926 C C015 1.00 0.44734496 0.89898998 0.78236872 C C016 1.00 0.49234505 0.21145042 0.66968602 C C017 1.00 0.70175323 0.98444010 0.69336761 C C018 1.00 0.51384258 0.88621003 0.89578761 C C019 1.00 0.49936178 0.11004243 0.34611971 C C020 1.00 0.94647988 0.55147081 0.46424537 N N001 1.00 0.09135280 0.37011963 0.98848194 N N002 1.00 0.59044612 0.22906870 0.25119747 N N003 1.00 0.41719593 0.77394719 0.98977324 N N004 1.00 0.91573763 0.62958783 0.25811212 H H001 1.00 0.76663866 0.05359682 0.61668037 H H002 1.00 0.03739719 0.59492250 0.77966582 H H003 1.00 0.65353738 0.77576873 0.56551451 H H004 1.00 0.48990973 0.69278402 0.64562995 H H005 1.00 0.52032002 0.23425209 0.74847107 H H006 1.00 0.55317809 0.30665746 0.60063129 H H007 1.00 0.17932070 0.43377113 0.77697155 H H008 1.00 0.37255550 0.24342358 0.65703064 H H009 1.00 0.73800852 0.03105110 0.76120013 H H010 1.00 0.73388072 0.84368565 0.71753672 H H011 1.00 0.33014399 0.94828991 0.78313287 H H012 1.00 0.62620027 0.82234589 0.90688177 H H013 1.00 0.54363973 0.24743730 0.46044552 H H014 1.00 0.68010799 0.08046197 0.45879854 H H015 1.00 0.50769006 0.97939618 0.33610916 H H016 1.00 0.38288683 0.16083482 0.33330162 H H017 1.00 0.51837795 0.01433833 0.90865812 H H018 1.00 0.45191843 0.76659607 0.07007759 H H019 1.00 0.02054961 0.85868505 0.48831670 H H020 1.00 0.87185370 0.77696109 0.58545344 H H021 1.00 0.05193113 0.78943759 0.63489585 H H022 1.00 0.98617819 0.13974955 0.75299808 H H023 1.00 0.75287492 0.42717056 0.62555898 H H024 1.00 0.44468309 0.76437871 0.77876147 H H025 1.00 0.77134958 0.55492046 0.71622707 H H026 1.00 0.05820427 0.29379803 0.07006750 H H027 1.00 0.48831657 0.76431698 0.49639034 H H028 1.00 0.30499221 0.81629565 0.98243253 H H029 1.00 0.70412956 0.19319114 0.25789046 H H030 1.00 0.55649923 0.23371765 0.17130517 H H031 1.00 0.57846529 0.35773681 0.25367374 H H032 1.00 0.42335923 0.64519165 0.98732634 H H033 1.00 0.26601899 0.55389709 0.61513010 H H034 1.00 0.23325748 0.43771641 0.51972292 H H035 1.00 0.23765055 0.66932226 0.47067761 H H036 1.00 0.99699584 0.21368273 0.60374571 H H037 1.00 0.20543151 0.34453827 0.97788831 H H038 1.00 0.80344009 0.66273241 0.26925422 H H039 1.00 0.95014359 0.70345403 0.17618419 H H040 1.00 0.92191861 0.49810919 0.26110596 H H041 1.00 0.07786138 0.50139198 0.98560616 H H042 1.00 0.94426995 0.41201956 0.47040409 H H043 1.00 0.82915901 0.59923783 0.46763562 H H044 1.00 0.01749890 0.79282563 0.33275041 H H045 1.00 0.12480887 0.59990093 0.33258535 H H046 1.00 0.01261131 0.20003367 0.90865907 H H047 1.00 0.88393327 0.37276263 0.91619560 H H048 1.00 0.25244758 0.92991938 0.63026918 H H049 1.00 0.27308903 0.14492340 0.53279127 H H050 1.00 0.27643403 0.96168734 0.48425770 H H051 1.00 0.77667357 0.32318933 0.77175406 H H052 1.00 0.15500116 0.22128633 0.68258393 # ================================================== ############ (dBra-2)I2 salt structure ############ # ================================================== data_(dBra-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.56184947 _cell_length_b 8.72056530 _cell_length_c 12.59739597 _cell_angle_alpha 87.1317 _cell_angle_beta 90.4953 _cell_angle_gamma 90.7929 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.01912481 0.77656210 0.28125875 I I002 1.00 0.42771309 0.29879264 0.23933914 I I003 1.00 0.93266226 0.21413420 0.97907368 I I004 1.00 0.52146383 0.72024270 0.94025850 C C001 1.00 0.02653279 0.28524914 0.43176871 C C002 1.00 0.01754894 0.69997031 0.95259624 C C003 1.00 0.98775165 0.72131258 0.83405403 C C004 1.00 0.05136840 0.58813777 0.77327274 C C005 1.00 0.96376496 0.56193742 0.66737938 C C006 1.00 0.44542085 0.20210362 0.89891757 C C007 1.00 0.52711862 0.20844598 0.79253716 C C008 1.00 0.50425083 0.78996044 0.38031096 C C009 1.00 0.54985604 0.07394327 0.61441253 C C010 1.00 0.94125302 0.28518136 0.32577676 C C011 1.00 0.53156532 0.22143151 0.54444628 C C012 1.00 0.05376704 0.44368766 0.60019704 C C013 1.00 0.46113229 0.08846177 0.71986070 C C014 1.00 0.72364016 0.05371067 0.64057420 C C015 1.00 0.20307741 0.51925536 0.55470494 C C016 1.00 0.30425484 0.93998007 0.54806708 C C017 1.00 0.94966180 0.39358384 0.50678986 C C018 1.00 0.80009642 0.50014482 0.69541150 C C019 1.00 0.54585866 0.93388904 0.43975969 C C020 1.00 0.52810691 0.78091361 0.61258425 C C021 1.00 0.51211548 0.81926834 0.26071769 C C022 1.00 0.94875193 0.71562034 0.60459419 C C023 1.00 0.10080955 0.30270931 0.66988431 C C024 1.00 0.48265102 0.93204369 0.55456291 N N001 1.00 0.41706213 0.70095362 0.20689876 N N002 1.00 0.92117578 0.80954945 0.01036266 N N003 1.00 0.52550039 0.30973662 0.97067422 N N004 1.00 0.02495902 0.18694569 0.25177457 H H001 1.00 0.67314898 0.94942817 0.43976462 H H002 1.00 0.14594885 0.21427602 0.62060177 H H003 1.00 0.19365363 0.33212000 0.72562640 H H004 1.00 0.00449889 0.25192675 0.71635617 H H005 1.00 0.28311195 0.43406557 0.52685796 H H006 1.00 0.17733460 0.59980148 0.48779978 H H007 1.00 0.26563903 0.58126247 0.61523607 H H008 1.00 0.26529189 0.05061035 0.51383713 H H009 1.00 0.47585187 0.68382368 0.57340539 H H010 1.00 0.65382856 0.76565340 0.61223505 H H011 1.00 0.48952439 0.77314136 0.69507928 H H012 1.00 0.49769732 0.03299691 0.39471656 H H013 1.00 0.33907556 0.11496646 0.70297812 H H014 1.00 0.32265751 0.23418790 0.89293357 H H015 1.00 0.65126236 0.18860508 0.80813690 H H016 1.00 0.51754440 0.32463589 0.75576369 H H017 1.00 0.38479194 0.75248730 0.39945319 H H018 1.00 0.58033987 0.69422430 0.40438776 H H019 1.00 0.46318370 0.93062873 0.23622255 H H020 1.00 0.63128637 0.81502740 0.23087819 H H021 1.00 0.45196758 0.08733560 0.93751713 H H022 1.00 0.48151809 0.30209370 0.04751522 H H023 1.00 0.72466680 0.49770089 0.62535325 H H024 1.00 0.80511679 0.38470481 0.73279622 H H025 1.00 0.74223966 0.57211603 0.75127008 H H026 1.00 0.88169295 0.79474288 0.64945683 H H027 1.00 0.25165273 0.92105677 0.62630112 H H028 1.00 0.46217970 0.97738434 0.76436540 H H029 1.00 0.25616309 0.85240738 0.49790408 H H030 1.00 0.98313995 0.58456882 0.98203919 H H031 1.00 0.74141412 0.96920365 0.70650100 H H032 1.00 0.64362274 0.28512769 0.97648076 H H033 1.00 0.43248171 0.70953996 0.12497438 H H034 1.00 0.44522826 0.58941218 0.23134414 H H035 1.00 0.29974394 0.71397583 0.22341822 H H036 1.00 0.51690153 0.42349472 0.94395322 H H037 1.00 0.86118361 0.72901869 0.82235952 H H038 1.00 0.02885053 0.16776639 0.46696079 H H039 1.00 0.14776913 0.32033862 0.41623330 H H040 1.00 0.82128934 0.24167945 0.33265942 H H041 1.00 0.93820995 0.40084648 0.28832089 H H042 1.00 0.06201464 0.76946918 0.58896138 H H043 1.00 0.13988053 0.71946342 0.97395754 H H044 1.00 0.94150684 0.79891037 0.09192487 H H045 1.00 0.94306486 0.92349980 0.98699799 H H046 1.00 0.98023752 0.19638849 0.17478063 H H047 1.00 0.14201427 0.21937111 0.24695360 H H048 1.00 0.84279725 0.33828954 0.53696936 H H049 1.00 0.91440604 0.49675043 0.45989773 H H050 1.00 0.04088821 0.48301659 0.82409876 H H051 1.00 0.17632439 0.60813518 0.75971664 H H052 1.00 0.03767045 0.83152786 0.80445400 H H053 1.00 0.02074367 0.07153696 0.27563029 H H054 1.00 0.80353804 0.78871970 0.99604701 H H055 1.00 0.61088345 0.22512207 0.47698423 H H056 1.00 0.41368115 0.23326442 0.51190501 H H057 1.00 0.55695029 0.32244486 0.58962248 H H058 1.00 0.77543704 0.16179382 0.66409311 H H059 1.00 0.78946393 0.01802000 0.57237216 H H060 1.00 0.88936652 0.70415171 0.52827361 # ================================================== ############ (Aro-0)I2 salt structure ############ # ================================================== data_(Aro-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.01521946 _cell_length_b 7.00262319 _cell_length_c 10.40028573 _cell_angle_alpha 69.8507 _cell_angle_beta 89.9997 _cell_angle_gamma 89.9998 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.01239592 0.17604908 0.31145907 I I002 1.00 0.48696505 0.67605204 0.31146167 I I003 1.00 0.51238926 0.32722494 0.01247731 I I004 1.00 0.98696918 0.82722460 0.01247712 C C001 1.00 0.49077224 0.92962817 0.80189258 C C002 1.00 0.37388165 0.84461002 0.72858124 C C003 1.00 0.38281827 0.91761370 0.58659226 C C004 1.00 0.50859618 0.07367018 0.52204139 C C005 1.00 0.61654248 0.08568262 0.73734145 C C006 1.00 0.62548636 0.15869035 0.59535826 C C007 1.00 0.88280970 0.58569034 0.73733646 C C008 1.00 0.00859339 0.42962183 0.80189236 C C009 1.00 0.99077015 0.57366202 0.52203943 C C010 1.00 0.11653715 0.41761641 0.58659034 C C011 1.00 0.87386771 0.65869408 0.59535530 C C012 1.00 0.12547420 0.34461352 0.72857695 N N001 1.00 0.52023899 0.15314769 0.37310484 N N002 1.00 0.47913220 0.85012340 0.95082000 N N003 1.00 0.02022596 0.35012847 0.95081604 N N004 1.00 0.97911957 0.65314672 0.37309865 H H001 1.00 0.51933114 0.69720022 0.98917368 H H002 1.00 0.43694465 0.07315117 0.32800048 H H003 1.00 0.66099631 0.14965653 0.34029774 H H004 1.00 0.56241319 0.93010536 0.99594222 H H005 1.00 0.33837384 0.85359644 0.98363999 H H006 1.00 0.70588957 0.14992432 0.79674311 H H007 1.00 0.72283772 0.28009454 0.54252247 H H008 1.00 0.27652171 0.72321163 0.78140894 H H009 1.00 0.29345823 0.85337310 0.52718199 H H010 1.00 0.22283528 0.22319956 0.78140843 H H011 1.00 0.01931817 0.80606220 0.33474777 H H012 1.00 0.98003396 0.19719827 0.98917328 H H013 1.00 0.77652862 0.78009017 0.54252269 H H014 1.00 0.79347517 0.64992387 0.79673969 H H015 1.00 0.06241657 0.57314514 0.32799710 H H016 1.00 0.83836862 0.64965331 0.34029865 H H017 1.00 0.16098732 0.35360081 0.98363766 H H018 1.00 0.93694340 0.43010180 0.99593947 H H019 1.00 0.20590178 0.35335862 0.52717824 H H020 1.00 0.48004632 0.30607019 0.33475002 # ================================================== ############ (Aro-1)I2 salt structure ############ # ================================================== data_(Aro-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.19536053 _cell_length_b 7.09047647 _cell_length_c 12.17869928 _cell_angle_alpha 116.2292 _cell_angle_beta 89.9822 _cell_angle_gamma 89.9939 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.93532612 0.15668036 0.98253341 I I002 1.00 0.43541348 0.34850292 0.28599669 I I003 1.00 0.06688679 0.84839469 0.28594086 I I004 1.00 0.56694339 0.65671032 0.98251881 C C001 1.00 0.61016389 0.95997026 0.70757786 C C002 1.00 0.11010482 0.52357239 0.86578327 C C003 1.00 0.39218006 0.02369869 0.86589843 C C004 1.00 0.60995639 0.98154741 0.40259532 C C005 1.00 0.34097816 0.05449948 0.67175453 C C006 1.00 0.39196897 0.04534699 0.56093589 C C007 1.00 0.44941242 0.01307926 0.74644220 C C008 1.00 0.05286116 0.51297096 0.74636334 C C009 1.00 0.66117793 0.95080294 0.59675514 C C010 1.00 0.11016502 0.54566052 0.56094568 C C011 1.00 0.94948288 0.49228797 0.52210630 C C012 1.00 0.89227156 0.48150941 0.40262909 C C013 1.00 0.16117596 0.55476981 0.67172551 C C014 1.00 0.84113343 0.45050750 0.59674780 C C015 1.00 0.89217839 0.45964060 0.70752188 C C016 1.00 0.55272885 0.99229860 0.52208897 N N001 1.00 0.50035196 0.84859970 0.29982802 N N002 1.00 0.50176958 0.15659703 0.96867808 N N003 1.00 0.00192683 0.34857390 0.29983568 N N004 1.00 0.00052205 0.65648311 0.96863378 H H001 1.00 0.38397254 0.90952635 0.30846143 H H002 1.00 0.61814062 0.09563369 0.96006659 H H003 1.00 0.45867951 0.17541736 0.05289581 H H004 1.00 0.48704208 0.69902359 0.29490297 H H005 1.00 0.54342775 0.82976487 0.21558436 H H006 1.00 0.61052239 0.13604151 0.40318726 H H007 1.00 0.73256194 0.91588803 0.37979519 H H008 1.00 0.39161416 0.86916954 0.86526876 H H009 1.00 0.26958213 0.08936244 0.88869223 H H010 1.00 0.78728862 0.91229240 0.56856473 H H011 1.00 0.69734221 0.92582491 0.76348218 H H012 1.00 0.21489086 0.09301395 0.69993077 H H013 1.00 0.30479745 0.07954821 0.50502642 H H014 1.00 0.89160942 0.63599456 0.40317837 H H015 1.00 0.28720156 0.59351425 0.69990114 H H016 1.00 0.19725703 0.58008868 0.50504970 H H017 1.00 0.11071310 0.36904638 0.86514592 H H018 1.00 0.23268918 0.58916202 0.88850781 H H019 1.00 0.04361266 0.67521995 0.05281641 H H020 1.00 0.98713974 0.80608919 0.97363951 H H021 1.00 0.95892325 0.32976827 0.21560047 H H022 1.00 0.11830519 0.40943866 0.30843686 H H023 1.00 0.88416597 0.59560380 0.96008365 H H024 1.00 0.01527039 0.19897109 0.29486650 H H025 1.00 0.80508596 0.42525606 0.76341185 H H026 1.00 0.71508559 0.41177060 0.56855192 H H027 1.00 0.76969006 0.41581599 0.37985641 H H028 1.00 0.51513523 0.30618566 0.97363080 # ================================================== ############ (Aro-2)I2 salt structure ############ # ================================================== data_(Aro-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.80269417 _cell_length_b 8.43588207 _cell_length_c 10.71808342 _cell_angle_alpha 80.0360 _cell_angle_beta 90.0146 _cell_angle_gamma 89.9948 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.47656800 0.70246258 0.92187560 I I002 1.00 0.97653029 0.79313113 0.30724355 I I003 1.00 0.51781386 0.29313163 0.30732251 I I004 1.00 0.01789063 0.20244590 0.92180604 C C001 1.00 0.02387620 0.32807227 0.31340819 C C002 1.00 0.97269785 0.74047990 0.77562641 C C003 1.00 0.02164631 0.25508786 0.45348520 C C004 1.00 0.00733011 0.37963003 0.53732882 C C005 1.00 0.15528025 0.44403547 0.58150819 C C006 1.00 0.98702461 0.61593589 0.69177725 C C007 1.00 0.34887564 0.06052122 0.65818230 C C008 1.00 0.14553823 0.56048680 0.65816570 C C009 1.00 0.97045590 0.66752143 0.91569664 C C010 1.00 0.83908261 0.55153076 0.64760193 C C011 1.00 0.50744626 0.11593543 0.69177675 C C012 1.00 0.48694574 0.87964405 0.53732111 C C013 1.00 0.84880051 0.43508657 0.57094245 C C014 1.00 0.52186906 0.24047904 0.77562037 C C015 1.00 0.47252742 0.75510427 0.45346939 C C016 1.00 0.33905813 0.94408167 0.58152745 C C017 1.00 0.65533603 0.05149003 0.64757311 C C018 1.00 0.64550642 0.93505516 0.57091037 C C019 1.00 0.47039074 0.82804467 0.31339450 C C020 1.00 0.52396576 0.16755527 0.91569849 N N001 1.00 0.09032577 0.20522277 0.24123913 N N002 1.00 0.40395454 0.70520407 0.24119655 N N003 1.00 0.59037856 0.29039777 -0.01210976 N N004 1.00 0.90399783 0.79036643 -0.01213975 H H001 1.00 0.64172310 0.30679363 0.75393618 H H002 1.00 0.23291320 0.10892821 0.69330070 H H003 1.00 0.21496985 0.90126630 0.55524596 H H004 1.00 0.57854995 0.66899220 0.47054641 H H005 1.00 0.35268814 0.68876822 0.47516896 H H006 1.00 0.41585378 0.32661319 0.75851356 H H007 1.00 0.39642447 0.13037863 0.95078090 H H008 1.00 0.73279815 0.38671625 0.53584227 H H009 1.00 0.59792644 0.86520951 0.27829001 H H010 1.00 0.38394738 -0.06898927 0.29450843 H H011 1.00 0.56855328 0.26344167 0.08485008 H H012 1.00 0.26155848 0.60886102 0.69325998 H H013 1.00 0.27932266 0.40119329 0.55520101 H H014 1.00 0.71502538 0.59437524 0.67390366 H H015 1.00 0.76147875 0.88665925 0.53579085 H H016 1.00 0.61041904 0.06459010 0.93458346 H H017 1.00 0.77941920 0.09430589 0.67385781 H H018 1.00 0.72191111 0.29882951 -0.02611055 H H019 1.00 0.11035542 0.43098521 0.29463340 H H020 1.00 0.14142459 0.18862718 0.47523902 H H021 1.00 0.27243040 0.69678773 0.25520025 H H022 1.00 0.42579066 0.73219528 0.14424952 H H023 1.00 0.53748521 0.40366235 0.95812323 H H024 1.00 0.45684984 0.59194550 0.27095382 H H025 1.00 0.92581149 0.76337751 0.08483173 H H026 1.00 0.95688248 0.90361685 0.95813437 H H027 1.00 0.03745355 0.09196636 0.27098113 H H028 1.00 0.06851884 0.23218551 0.14427590 H H029 1.00 0.77247255 0.79879325 0.97380809 H H030 1.00 0.22186201 0.19678017 0.25529788 H H031 1.00 0.85291781 0.80693625 0.75386154 H H032 1.00 0.07879576 0.82649139 0.75861762 H H033 1.00 0.88396653 0.56460251 0.93448630 H H034 1.00 0.09795816 0.63025743 0.95089582 H H035 1.00 0.89637414 0.36531627 0.27823567 H H036 1.00 -0.08446050 0.16909107 0.47048670 # ================================================== ############ (CyHex-0)I2 salt structure ############ # ================================================== data_(CyHex-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 9.06599297 _cell_length_b 7.61945529 _cell_length_c 8.91883623 _cell_angle_alpha 66.8974 _cell_angle_beta 89.9996 _cell_angle_gamma 90.0017 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.00893028 0.12680193 0.35095540 I I002 1.00 0.48807500 0.62675197 0.35099373 I I003 1.00 0.50897514 0.37903964 0.95683069 I I004 1.00 0.98812421 0.87901768 0.95683993 C C001 1.00 0.42021542 0.92699661 0.80737121 C C002 1.00 0.40936397 0.08042018 0.50411655 C C003 1.00 0.35522435 0.09067917 0.66211109 C C004 1.00 0.64183084 0.91509125 0.64574389 C C005 1.00 0.57686769 0.07876443 0.50048413 C C006 1.00 0.58770978 0.92535746 0.80371513 C C007 1.00 0.08769183 0.58048328 0.50408581 C C008 1.00 0.90939750 0.42531119 0.80372178 C C009 1.00 0.85524169 0.41507490 0.64573005 C C010 1.00 0.14184619 0.59073049 0.66205458 C C011 1.00 0.07689709 0.42701506 0.80731550 C C012 1.00 0.92020031 0.57879150 0.50048012 N N001 1.00 0.37062953 0.94167403 0.96162701 N N002 1.00 0.62641842 0.06412503 0.34621038 N N003 1.00 0.12646715 0.44166557 0.96160181 N N004 1.00 0.87058217 0.56414865 0.34621783 H H001 1.00 0.36671121 0.20195234 0.39994381 H H002 1.00 0.63034037 0.80381948 0.90788198 H H003 1.00 0.37843221 0.79030705 0.81124494 H H004 1.00 0.76248839 0.92130267 0.64188515 H H005 1.00 0.62965794 0.05519310 0.81419612 H H006 1.00 0.60761116 0.77896280 0.64121477 H H007 1.00 0.74079899 0.07192764 0.33655677 H H008 1.00 0.38945577 0.22682836 0.66661906 H H009 1.00 0.36740480 0.95055693 0.49365727 H H010 1.00 0.58360764 0.17258370 0.24348491 H H011 1.00 0.25623369 0.93388347 0.97125849 H H012 1.00 0.41342976 0.83322646 0.06434662 H H013 1.00 0.61862090 0.21547822 0.49659865 H H014 1.00 0.23456385 0.08448038 0.66596150 H H015 1.00 0.87840290 0.71547031 0.49663168 H H016 1.00 0.88948181 0.27895150 0.64118645 H H017 1.00 0.12964073 0.45066271 0.49357920 H H018 1.00 0.86677677 0.30372897 0.90789217 H H019 1.00 0.08366091 0.33320364 0.06431273 H H020 1.00 0.24085847 0.43389572 0.97122577 H H021 1.00 0.75617236 0.57193892 0.33660197 H H022 1.00 0.91338040 0.67261157 0.24350085 H H023 1.00 0.09125359 0.57017735 0.96465420 H H024 1.00 0.90577060 0.43563792 0.34314676 H H025 1.00 0.11867499 0.29033444 0.81118771 H H026 1.00 0.26247854 0.58455898 0.66586864 H H027 1.00 0.86742293 0.55512924 0.81422577 H H028 1.00 0.59121116 0.93562237 0.34315045 H H029 1.00 0.13028642 0.70203789 0.39991810 H H030 1.00 0.10760515 0.72683745 0.66660881 H H031 1.00 0.73457191 0.42122356 0.64192925 H H032 1.00 0.40583555 0.07019227 0.96467111 # ================================================== ############ (CyHex-1)I2 salt structure ############ # ================================================== data_(CyHex-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.18938219 _cell_length_b 8.25295871 _cell_length_c 10.56570022 _cell_angle_alpha 106.2633 _cell_angle_beta 83.7317 _cell_angle_gamma 93.7717 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.00484145 0.16410494 0.93939001 I I002 1.00 -0.00739755 0.84613475 0.32392934 I I003 1.00 0.49060814 0.39418172 0.33373235 I I004 1.00 0.50677458 0.61603389 0.92952352 C C001 1.00 0.63823263 0.10201050 0.69720334 C C002 1.00 0.86800281 0.56006917 0.57028819 C C003 1.00 0.95169721 0.35691030 0.35354397 C C004 1.00 0.98935208 0.55538056 0.77698237 C C005 1.00 0.07354166 0.34324711 0.56157369 C C006 1.00 0.12939062 0.45025742 0.69306154 C C007 1.00 0.61079907 0.09615550 0.55574566 C C008 1.00 0.00803792 0.45493717 0.48636891 C C009 1.00 0.92386587 0.66706392 0.70176686 C C010 1.00 0.50233846 0.93064195 0.34551261 C C011 1.00 0.49513127 0.07955811 0.91772350 C C012 1.00 0.38667867 0.91404928 0.70749893 C C013 1.00 0.47510979 0.07870715 0.77648983 C C014 1.00 0.52235267 0.93148938 0.48675259 C C015 1.00 0.04568445 0.65338569 0.90982019 C C016 1.00 0.35921993 0.90819731 0.56605106 N N001 1.00 0.41529554 0.77325709 0.27336157 N N002 1.00 0.91365629 0.76239324 0.99328480 N N003 1.00 0.08369165 0.24790646 0.27006585 N N004 1.00 0.58213979 0.23698100 0.98988936 H H001 1.00 0.72875077 0.10931196 0.49934660 H H002 1.00 0.53740366 0.20310194 0.55641001 H H003 1.00 0.72101969 0.00219005 0.69654852 H H004 1.00 0.60062971 0.82622972 0.48248835 H H005 1.00 0.70029319 0.22250143 0.74333363 H H006 1.00 0.27645004 0.00803791 0.56670381 H H007 1.00 0.37482962 0.07194312 0.97219004 H H008 1.00 0.62263509 0.93822955 0.29105119 H H009 1.00 0.17410634 0.36983589 0.74744845 H H010 1.00 0.56562041 0.97299248 0.92056506 H H011 1.00 0.54611262 0.34289244 0.96650862 H H012 1.00 0.17711973 0.27104250 0.50337437 H H013 1.00 0.23301587 0.53474692 0.67461860 H H014 1.00 0.88871461 0.46738252 0.79584640 H H015 1.00 0.10867707 0.54292383 0.46748471 H H016 1.00 0.82330603 0.64049066 0.51589506 H H017 1.00 0.39682724 0.18396013 0.78075307 H H018 1.00 0.43188243 0.03722923 0.34268307 H H019 1.00 0.26872934 0.90086693 0.76388641 H H020 1.00 0.70845652 0.22929314 0.96774404 H H021 1.00 0.29715591 0.78770558 0.51990021 H H022 1.00 0.55924998 0.26179872 0.09193668 H H023 1.00 0.43816369 0.74842085 0.17131863 H H024 1.00 0.45129640 0.66734045 0.29673127 H H025 1.00 0.28899489 0.78095590 0.29551262 H H026 1.00 0.76437704 0.47557747 0.58872326 H H027 1.00 0.79763786 0.70525561 0.97968966 H H028 1.00 0.93192583 0.78956091 0.09305353 H H029 1.00 0.06542862 0.22071690 0.17030334 H H030 1.00 0.19970650 0.30501473 0.28363686 H H031 1.00 0.08163288 0.13359402 0.29299012 H H032 1.00 0.91573688 0.87670921 0.97035592 H H033 1.00 0.82030275 0.73927573 0.75996258 H H034 1.00 0.97708218 0.25100482 0.57922904 H H035 1.00 0.07784032 0.56770295 0.96457803 H H036 1.00 0.91952026 0.44257770 0.29877589 H H037 1.00 0.84457708 0.27414778 0.36431653 H H038 1.00 0.15281027 0.73615674 0.89905820 H H039 1.00 0.46006677 0.80709448 0.70681784 H H040 1.00 0.02032683 0.75929694 0.68410872 # ================================================== ############ (CyHex-2)I2 salt structure ############ # ================================================== data_(CyHex-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.83932937 _cell_length_b 8.46985441 _cell_length_c 12.18544908 _cell_angle_alpha 93.1185 _cell_angle_beta 96.2263 _cell_angle_gamma 92.7211 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.48638773 0.72125144 0.95082646 I I002 1.00 0.98343419 0.21121578 0.93931521 I I003 1.00 0.51380041 0.28413568 0.27300002 I I004 1.00 0.01672079 0.79423565 0.28457297 C C001 1.00 0.07639054 0.29281629 0.42720023 C C002 1.00 0.48103024 0.17478901 0.91925712 C C003 1.00 0.97359879 0.67408428 0.91544225 C C004 1.00 0.02658046 0.33136501 0.30844834 C C005 1.00 0.06215756 0.43220575 0.50980841 C C006 1.00 0.13430496 0.39004665 0.62527623 C C007 1.00 0.39127439 0.85598963 0.60007246 C C008 1.00 0.92379691 0.71263845 0.79668845 C C009 1.00 0.52869257 0.08787481 0.72299570 C C010 1.00 0.51912947 0.83057350 0.30453584 C C011 1.00 0.60888598 0.14939814 0.62371904 C C012 1.00 0.47146875 0.91753763 0.50082133 C C013 1.00 0.36269217 0.98874236 0.68436723 C C014 1.00 0.93802393 0.57324794 0.71408558 C C015 1.00 0.12200503 0.52205978 0.71350275 C C016 1.00 0.87817165 0.48340189 0.51039067 C C017 1.00 0.86587572 0.61541561 0.59862214 C C018 1.00 0.50152078 0.78006271 0.42004530 C C019 1.00 0.63746609 0.01663608 0.53943235 C C020 1.00 0.49863962 0.22533706 0.80377607 N N001 1.00 0.93133118 0.80677473 0.99154768 N N002 1.00 0.57682417 0.69587923 0.23639454 N N003 1.00 0.06884675 0.19867559 0.23234296 N N004 1.00 0.42335569 0.30949294 0.98741632 H H001 1.00 0.85922844 0.47225481 0.73783012 H H002 1.00 0.73192870 0.64547430 0.60053221 H H003 1.00 0.93619073 0.72258114 0.57672743 H H004 1.00 0.79469390 0.38076892 0.52481789 H H005 1.00 0.26782416 0.06670713 0.64661302 H H006 1.00 0.83030601 0.52299464 0.42925867 H H007 1.00 0.20547596 0.62469193 0.69906805 H H008 1.00 0.20943314 0.25644965 0.43531503 H H009 1.00 0.30830874 0.93940957 0.75503638 H H010 1.00 0.73231948 0.93869514 0.57720186 H H011 1.00 0.38577677 0.07700160 0.92048144 H H012 1.00 0.39433155 0.69090772 0.41530849 H H013 1.00 0.61784314 0.72240976 0.45110289 H H014 1.00 0.38232744 0.28298185 0.77270776 H H015 1.00 0.61435949 0.92838746 0.30331752 H H016 1.00 0.39661025 0.86506601 0.26421020 H H017 1.00 0.60352690 0.14029049 0.95958905 H H018 1.00 0.29094893 0.31396327 0.97180638 H H019 1.00 0.16987578 0.48247530 0.79463019 H H020 1.00 0.06399042 0.28287798 0.64716722 H H021 1.00 0.47525076 0.77037729 0.63998091 H H022 1.00 0.60582753 0.31446727 0.80850668 H H023 1.00 0.26911462 0.79139889 0.57070638 H H024 1.00 0.09812049 0.43721934 0.28751311 H H025 1.00 0.62066087 0.01077471 0.76538335 H H026 1.00 0.45164011 0.29623845 0.07165547 H H027 1.00 0.54855023 0.70912600 0.15215954 H H028 1.00 0.70921912 0.69142704 0.25202084 H H029 1.00 0.47728265 0.41782239 0.97003174 H H030 1.00 0.52290370 0.58755429 0.25378460 H H031 1.00 0.88952123 0.34816110 0.29098412 H H032 1.00 0.26824674 0.35998965 0.62335955 H H033 1.00 0.02111113 0.08956890 0.25334472 H H034 1.00 0.02526234 0.21319659 0.15031235 H H035 1.00 0.97491158 0.79225102 0.07357986 H H036 1.00 0.97906594 0.91587846 0.97054686 H H037 1.00 0.79075388 0.74901749 0.78857951 H H038 1.00 0.00470774 0.81412078 0.77645717 H H039 1.00 0.99548862 0.19133274 0.44743917 H H040 1.00 0.11065659 0.65727799 0.93291160 H H041 1.00 0.90204816 0.56822920 0.93637525 H H042 1.00 0.20156638 0.19398758 0.23739306 H H043 1.00 0.79861199 0.81145788 0.98649344 H H044 1.00 0.69185519 0.06597805 0.46877743 H H045 1.00 0.52488833 0.23501769 0.58382128 H H046 1.00 0.73102961 0.21400404 0.65309654 H H047 1.00 0.37950182 -0.00538664 0.45841447 H H048 1.00 0.14094896 0.53320541 0.48606438 # ================================================== ############ (Bicyc-0)I2 salt structure ############ # ================================================== data_(Bicyc-0)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.81954846 _cell_length_b 8.92689313 _cell_length_c 9.21629753 _cell_angle_alpha 60.5223 _cell_angle_beta 91.9576 _cell_angle_gamma 92.4316 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.99117040 0.84512262 0.00199597 I I002 1.00 0.51889236 0.69047461 0.32456118 I I003 1.00 0.00446605 0.18052719 0.33843809 I I004 1.00 0.47629799 0.35405103 0.98579446 C C001 1.00 0.56740225 0.15783027 0.51851493 C C002 1.00 0.15255748 0.65088056 0.58544748 C C003 1.00 0.54476222 0.83931941 0.69116584 C C004 1.00 0.32637674 0.02068604 0.66181474 C C005 1.00 0.98319479 0.32686901 0.82984390 C C006 1.00 0.83916989 0.59201841 0.64250980 C C007 1.00 0.58564119 0.98895722 0.51777503 C C008 1.00 0.90397764 0.57037800 0.50129041 C C009 1.00 0.07069845 0.52437661 0.54092648 C C010 1.00 0.39893759 0.18754512 0.52316445 C C011 1.00 0.64649517 0.15036019 0.67188494 C C012 1.00 0.55725937 0.02056860 0.82748279 C C013 1.00 0.08251711 0.34195077 0.68851333 C C014 1.00 0.45221876 0.91059878 0.77958621 C C015 1.00 0.09321946 0.61748256 0.75464365 C C016 1.00 0.94663104 0.50810206 0.79291882 N N001 1.00 0.63458832 0.30110979 0.36363318 N N002 1.00 0.87316997 0.49647509 0.94239877 N N003 1.00 0.14057543 0.53502637 0.39036378 N N004 1.00 0.38203466 0.76535809 0.93486855 H H001 1.00 0.48157640 0.73757105 0.67982019 H H002 1.00 0.64706413 0.78183944 0.76574347 H H003 1.00 0.83106613 0.72886740 0.60309851 H H004 1.00 0.38787984 0.29426437 0.54836406 H H005 1.00 0.34375826 0.22245123 0.40305784 H H006 1.00 0.24413756 0.04879036 0.73046241 H H007 1.00 0.26474476 0.95001809 0.60823988 H H008 1.00 0.27487364 0.63221094 0.59305102 H H009 1.00 0.63591774 0.93896752 0.92712620 H H010 1.00 0.64825444 0.27791977 0.66166178 H H011 1.00 0.76398913 0.11111974 0.68009650 H H012 1.00 0.43627686 0.75153296 0.04301548 H H013 1.00 0.13181867 0.78315749 0.48753796 H H014 1.00 0.17654125 0.54776571 0.85423912 H H015 1.00 0.72488687 0.53420176 0.67415730 H H016 1.00 0.49067805 0.08710793 0.87529301 H H017 1.00 0.04312495 0.25863496 0.94954098 H H018 1.00 0.74965154 0.28269536 0.35897876 H H019 1.00 0.20104301 0.31743828 0.73086488 H H020 1.00 0.26909247 0.78661519 0.94502930 H H021 1.00 0.61775460 0.41998732 0.35523680 H H022 1.00 0.07137114 0.73891337 0.75084291 H H023 1.00 0.38991101 0.64758545 0.93904584 H H024 1.00 0.58318795 0.30533330 0.25819970 H H025 1.00 0.84270923 0.46739112 0.48994289 H H026 1.00 0.89191570 0.68822896 0.38186612 H H027 1.00 0.75992300 0.45645177 0.94944698 H H028 1.00 0.92626891 0.40732383 0.05241328 H H029 1.00 0.10950570 0.42802005 0.37806078 H H030 1.00 0.10296974 0.64170230 0.28177140 H H031 1.00 0.88099084 0.61304219 0.94241469 H H032 1.00 0.25817744 0.54841062 0.39227478 H H033 1.00 0.51130704 0.98642743 0.42145730 H H034 1.00 0.70180828 0.97979220 0.48602508 H H035 1.00 0.87801026 0.25302293 0.84015633 H H036 1.00 0.04484494 0.24721740 0.65141746 # ================================================== ############ (Bicyc-1)I2 salt structure ############ # ================================================== data_(Bicyc-1)I2 _audit_creation_date 2026-05- 2 _cell_length_a 8.39314835 _cell_length_b 8.40742853 _cell_length_c 11.08985164 _cell_angle_alpha 89.8050 _cell_angle_beta 108.5122 _cell_angle_gamma 88.9444 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.65529257 0.51009146 -0.01540662 I I002 1.00 0.34744537 0.50835511 0.30293273 I I003 1.00 0.81207636 -0.00541167 0.30592827 I I004 1.00 0.15213883 0.00825222 -0.00380581 C C001 1.00 0.36939392 0.09613846 0.73196205 C C002 1.00 0.89529298 0.62496095 0.70182950 C C003 1.00 0.85973598 0.62816118 0.55623942 C C004 1.00 0.90907443 0.33881506 0.58535779 C C005 1.00 0.88760848 0.45398392 0.37630067 C C006 1.00 0.05097661 0.51898367 0.76517651 C C007 1.00 0.39783929 0.00615660 0.52421916 C C008 1.00 0.27257855 0.05109983 0.59415640 C C009 1.00 0.54821114 0.02499611 0.76870114 C C010 1.00 0.94995932 0.48560646 0.51822065 C C011 1.00 0.13948169 0.51461166 0.56925803 C C012 1.00 0.18783401 0.56796896 0.70883513 C C013 1.00 0.00384850 0.34640948 0.72840272 C C014 1.00 0.48331311 0.84687017 0.57855957 C C015 1.00 0.53822147 0.85182070 0.72465779 C C016 1.00 0.53412018 0.13266056 0.55391091 C C017 1.00 0.64258564 0.11934714 0.69501283 C C018 1.00 0.10274885 0.54104997 0.90808086 C C019 1.00 0.30197178 -0.00075449 0.38322990 C C020 1.00 0.64137019 0.03783813 0.90984208 N N001 1.00 -0.07775147 0.58434547 0.29666813 N N002 1.00 0.40129268 0.92530030 0.30746561 N N003 1.00 0.23737915 0.42569378 -0.02054311 N N004 1.00 0.57346814 0.93076999 0.98874528 H H001 1.00 0.30231455 0.05473859 0.79569278 H H002 1.00 0.61350308 0.11806713 0.49298336 H H003 1.00 0.47377448 0.25045353 0.53177343 H H004 1.00 0.37874644 0.22569645 0.74212449 H H005 1.00 0.76388080 0.06025176 0.70565317 H H006 1.00 0.66929408 0.23763298 0.73658544 H H007 1.00 0.65942354 0.79106425 0.76647919 H H008 1.00 0.44843650 0.78830783 0.75919833 H H009 1.00 0.59313765 0.82751372 0.54692586 H H010 1.00 0.92757828 0.30065940 0.78392868 H H011 1.00 0.77404774 0.00469199 0.93104370 H H012 1.00 0.63422299 0.15893784 0.94351657 H H013 1.00 0.26362926 0.11855595 0.34396122 H H014 1.00 0.18843818 0.92936126 0.36536967 H H015 1.00 0.58850142 0.81141294 0.97086745 H H016 1.00 0.11715256 0.27083663 0.75195672 H H017 1.00 0.90204990 0.73992865 0.52674149 H H018 1.00 0.72472035 0.62151880 0.50645872 H H019 1.00 0.19005554 0.95056345 0.59139010 H H020 1.00 0.39967150 0.74743974 0.54258010 H H021 1.00 0.19077249 0.14930560 0.54412726 H H022 1.00 0.52101311 -0.03037158 0.32634305 H H023 1.00 0.20922249 0.40643081 0.56022950 H H024 1.00 0.63942200 0.94750240 0.08456968 H H025 1.00 0.41171164 0.80288246 0.32045995 H H026 1.00 0.33776468 -0.05499142 0.21120996 H H027 1.00 0.44762762 0.95353155 0.97698844 H H028 1.00 0.91614675 0.74526097 0.74063014 H H029 1.00 0.77323663 0.33967475 0.56766881 H H030 1.00 -0.06039526 0.22873899 0.54459167 H H031 1.00 0.99571416 0.52307500 0.94236167 H H032 1.00 0.75171561 0.43755202 0.34358271 H H033 1.00 -0.05312886 0.34640394 0.35361114 H H034 1.00 0.34816064 0.43913551 0.95863347 H H035 1.00 0.26854294 0.44595001 0.07680991 H H036 1.00 0.04815731 0.58395760 0.30290021 H H037 1.00 -0.14639374 0.56560372 0.20187413 H H038 1.00 0.20098298 0.30842464 -0.03447315 H H039 1.00 -0.11254619 0.69682762 0.31868061 H H040 1.00 0.19816413 0.69769666 0.71519476 H H041 1.00 0.31148948 0.51833917 0.76305701 H H042 1.00 0.17484298 0.60542137 0.51220992 H H043 1.00 0.15011312 0.66030682 0.93518388 H H044 1.00 0.78841243 0.57760085 0.72591762 # ================================================== ############ (Bicyc-2)I2 salt structure ############ # ================================================== data_(Bicyc-2)I2 _audit_creation_date 2026-05- 2 _cell_length_a 7.94160698 _cell_length_b 8.16997509 _cell_length_c 12.84619990 _cell_angle_alpha 88.3947 _cell_angle_beta 102.7910 _cell_angle_gamma 95.3731 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I001 1.00 0.87405511 0.07335292 0.22016702 I I002 1.00 0.31104088 0.54124898 0.24486426 I I003 1.00 0.14675418 0.92447339 0.98304097 I I004 1.00 0.58282534 0.42026741 0.00697838 C C001 1.00 0.85457460 0.55533130 0.32190115 C C002 1.00 0.54276366 0.03328457 0.51193977 C C003 1.00 0.72994632 0.04307787 0.57847166 C C004 1.00 0.95432118 0.66263293 0.41372510 C C005 1.00 0.05563787 0.70777783 0.60937263 C C006 1.00 0.62960494 0.94826026 0.90966034 C C007 1.00 0.39057144 0.05272725 0.31338482 C C008 1.00 0.98290276 0.57833495 0.52278805 C C009 1.00 0.73487389 -0.00099300 0.69645273 C C010 1.00 0.97980137 0.42249161 0.90134490 C C011 1.00 0.47419897 0.85143850 0.50758250 C C012 1.00 0.55966505 0.83660852 0.81481684 C C013 1.00 0.84488944 0.44998623 0.66700105 C C014 1.00 0.42506362 0.04328144 0.67881932 C C015 1.00 0.51280449 0.77845971 0.62108427 C C016 1.00 0.43214647 0.12627915 0.57013855 C C017 1.00 0.08040242 0.36406686 0.82455009 C C018 1.00 0.04020761 0.44648234 0.71472758 C C019 1.00 0.12452422 0.35499092 0.63951105 C C020 1.00 0.54511846 0.10695901 0.40157731 C C021 1.00 0.11237395 0.44736747 0.53222718 C C022 1.00 0.55797718 0.91474816 0.70553310 C C023 1.00 0.11917481 0.62501147 0.71815848 C C024 1.00 0.81482569 0.49462728 0.54729258 N N001 1.00 0.41306799 0.13739813 0.21195142 N N002 1.00 0.02671902 0.33807493 0.00767185 N N003 1.00 0.87993123 0.63284475 0.21921304 N N004 1.00 0.58682226 0.86407152 0.00653688 H H001 1.00 0.62386068 0.70514025 0.63260810 H H002 1.00 0.29561061 0.98406758 0.67868652 H H003 1.00 0.45186544 0.13570870 0.74180928 H H004 1.00 0.23866455 0.50714681 0.52507040 H H005 1.00 0.40430701 0.69481259 0.63452040 H H006 1.00 0.06297997 0.22924039 0.62787763 H H007 1.00 0.26008172 0.34414356 0.67901703 H H008 1.00 0.77328464 0.33316335 0.67945339 H H009 1.00 0.79503807 0.54202949 0.70994075 H H010 1.00 0.30141742 0.13025631 0.52022437 H H011 1.00 0.48762143 0.25430940 0.58081402 H H012 1.00 0.38016356 0.92076463 0.29870599 H H013 1.00 0.63488876 0.72889803 0.82437929 H H014 1.00 0.66198433 0.07445455 0.37791677 H H015 1.00 0.55539878 0.24156022 0.40654097 H H016 1.00 0.77040449 0.97290024 0.92535469 H H017 1.00 0.57101310 0.06485931 0.90227609 H H018 1.00 0.26730635 0.08494390 0.32762657 H H019 1.00 0.60618687 0.74014119 0.00792320 H H020 1.00 0.15918767 0.78777955 0.58589818 H H021 1.00 0.95317724 0.78637305 0.61355107 H H022 1.00 0.25999924 0.62273278 0.73729756 H H023 1.00 0.53345257 0.78442108 0.45432381 H H024 1.00 0.42668443 0.79083990 0.81759481 H H025 1.00 0.33455840 0.83961071 0.47305947 H H026 1.00 0.84050438 0.39388245 0.87341984 H H027 1.00 0.83750058 0.91848610 0.72844356 H H028 1.00 0.66137357 0.91985920 0.07535936 H H029 1.00 0.53760332 0.13127924 0.20134355 H H030 1.00 0.32734071 0.08418263 0.14620185 H H031 1.00 0.45625705 0.87045973 0.00587776 H H032 1.00 0.39257409 0.26114045 0.21397912 H H033 1.00 0.00382044 0.55448441 0.91630708 H H034 1.00 0.08679484 0.69352060 0.78197304 H H035 1.00 0.71530281 0.54161785 0.31833047 H H036 1.00 0.90073699 0.43332730 0.32397650 H H037 1.00 0.13097501 0.39957701 0.05883315 H H038 1.00 0.92316130 0.33080066 0.04452411 H H039 1.00 0.86305897 0.75734677 0.21726106 H H040 1.00 0.00670585 0.62224181 0.21251826 H H041 1.00 0.05674333 0.21865148 0.99972375 H H042 1.00 0.79541963 0.57474051 0.15455313 H H043 1.00 0.77562170 0.38427243 0.49841529 H H044 1.00 0.70927334 0.57456149 0.52411675 H H045 1.00 0.05172999 0.23059783 0.81527698 H H046 1.00 0.21991195 0.38523636 0.85857075 H H047 1.00 0.08162878 0.70417834 0.39770122 H H048 1.00 0.88668857 0.77330764 0.41554294 H H049 1.00 0.80069929 0.95871503 0.54312571 H H050 1.00 0.79381334 0.16515427 0.57052921 H H051 1.00 0.76416961 0.10931162 0.74616672 H H052 1.00 0.07254164 0.36122022 0.46572168