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data_image0
_chemical_formula_structural SO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOH
_chemical_formula_sum "S8 O24 N8 C104 H80 Br8"
_cell_length_a 13.423146423109205
_cell_length_b 13.423146423109205
_cell_length_c 13.6638898495986
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1.0 0.9275461529470431 0.8155896023122877 0.2941211283258369 1.0000
O O1 1.0 0.9372220992434028 0.9265573250362035 0.2881057270882305 1.0000
O O2 1.0 0.7938257294941448 0.613458320160412 0.3325817036686815 1.0000
N N1 1.0 0.7094294676765264 0.6315815144358788 0.3643853618085062 1.0000
C C1 1.0 0.04722194744393815 0.7664571194860146 0.3324408693324965 1.0000
C C2 1.0 0.8637010100550786 0.7901090817201828 0.41480828284433924 1.0000
H H1 1.0 0.8828132168696473 0.713926921711797 0.4356050026060773 1.0000
H H2 1.0 0.8990216567280933 0.8438518355897033 0.4644104859507723 1.0000
C C3 1.0 0.7547742291758802 0.8091132478236331 0.40549736222237937 1.0000
C C4 1.0 0.6823975071369104 0.7367685032901754 0.38218155259699743 1.0000
C C5 1.0 0.5812093405094393 0.7596978068934275 0.37558287238095706 1.0000
H H3 1.0 0.5289766916653209 0.7000637700023311 0.35916711510461696 1.0000
C C6 1.0 0.5496372088965512 0.8573060172331419 0.3891811661042275 1.0000
H H4 1.0 0.4709107389129744 0.8756720552830178 0.3825211764085389 1.0000
C C7 1.0 0.6195186980453679 0.9309846509461215 0.4114651541949892 1.0000
H H5 1.0 0.5957249701097564 0.007785244103282407 0.4223759572337825 1.0000
C C8 1.0 0.7199004905916212 0.9066603112226315 0.4202079011847202 1.0000
H H6 1.0 0.7741686341527089 0.9642133552690426 0.4380555929366669 1.0000
H H7 1.0 0.10728745316766286 0.9129321031479888 0.35471103015530164 1.0000
C C9 1.0 0.15729100969569187 0.6271254223041515 0.3583665559774094 1.0000
C C10 1.0 0.0639946379748706 0.66374801042789 0.33171135136525254 1.0000
H H8 1.0 0.004899415930414541 0.6122306354425116 0.31063325530424696 1.0000
Br Br1 1.0 0.3599752297084762 0.6443068017173645 0.42009103215509896 1.0000
C C11 1.0 0.12256687007673928 0.8331621497102379 0.3571832339149155 1.0000
C C12 1.0 0.21619123110409633 0.7968984767016225 0.38363901688186314 1.0000
H H9 1.0 0.276002226249074 0.8478692462897375 0.40328266801719487 1.0000
C C13 1.0 0.23232330779138866 0.694247403522436 0.3842252287422828 1.0000
O O3 1.0 0.645815613938436 0.5678074831662694 0.38140471043720314 1.0000
H H10 1.0 0.17175608640296902 0.5473527460604474 0.3585904002479444 1.0000
S S2 1.0 0.8155896023122877 0.07245384705295688 0.7058790442100105 1.0000
O O4 1.0 0.9265573250362035 0.06277790075659728 0.7118944454476168 1.0000
O O5 1.0 0.613458320160412 0.20617427050585538 0.6674184688671658 1.0000
N N2 1.0 0.6315815144358788 0.29057053232347374 0.6356148107273412 1.0000
C C14 1.0 0.7664571194860146 0.9527780525560618 0.6675593032033508 1.0000
C C15 1.0 0.7901090817201828 0.1362989899449214 0.5851918896915079 1.0000
H H11 1.0 0.713926921711797 0.11718678313035269 0.56439516992977 1.0000
H H12 1.0 0.8438518355897033 0.1009783432719068 0.5355896865850751 1.0000
C C16 1.0 0.8091132478236331 0.2452257708241198 0.5945028103134679 1.0000
C C17 1.0 0.7367685032901754 0.31760249286308967 0.6178186199388498 1.0000
C C18 1.0 0.7596978068934275 0.4187906594905607 0.6244173001548903 1.0000
H H13 1.0 0.7000637700023311 0.47102330833467915 0.6408330574312303 1.0000
C C19 1.0 0.8573060172331419 0.45036279110344885 0.6108190064316199 1.0000
H H14 1.0 0.8756720552830178 0.5290892610870257 0.6174789961273085 1.0000
C C20 1.0 0.9309846509461215 0.38048130195463215 0.5885350183408582 1.0000
H H15 1.0 0.007785244103282407 0.40427502989024366 0.5776242153020649 1.0000
C C21 1.0 0.9066603112226315 0.2800995094083789 0.5797922713511272 1.0000
H H16 1.0 0.9642133552690426 0.22583136584729124 0.5619445795991804 1.0000
H H17 1.0 0.9129321031479888 0.8927125468323371 0.6452891423805457 1.0000
C C22 1.0 0.6271254223041515 0.8427089903043081 0.6416336165584379 1.0000
C C23 1.0 0.66374801042789 0.9360053620251294 0.6682888211705948 1.0000
H H18 1.0 0.6122306354425116 0.9951005840695855 0.6893669172316004 1.0000
Br Br2 1.0 0.6443068017173645 0.6400247702915238 0.5799091403807484 1.0000
C C24 1.0 0.8331621497102379 0.877433129923261 0.6428169386209319 1.0000
C C25 1.0 0.7968984767016225 0.7838087688959037 0.6163611556539842 1.0000
H H19 1.0 0.8478692462897375 0.723997773750926 0.5967175045186525 1.0000
C C26 1.0 0.694247403522436 0.7676766922086116 0.6157749437935646 1.0000
O O6 1.0 0.5678074831662694 0.35418438606156416 0.6185954620986442 1.0000
H H20 1.0 0.5473527460604474 0.828243913597031 0.6414097722879029 1.0000
S S3 1.0 0.07245384705295688 0.18441039768771228 0.2941211283258369 1.0000
O O7 1.0 0.06277790075659728 0.07344267496379653 0.2881057270882305 1.0000
O O8 1.0 0.20617427050585538 0.386541679839588 0.3325817036686815 1.0000
N N3 1.0 0.29057053232347374 0.36841848556412116 0.3643853618085062 1.0000
C C27 1.0 0.9527780525560618 0.23354288051398545 0.3324408693324965 1.0000
C C28 1.0 0.1362989899449214 0.2098909182798172 0.41480828284433924 1.0000
H H21 1.0 0.11718678313035269 0.28607307828820305 0.4356050026060773 1.0000
H H22 1.0 0.1009783432719068 0.15614816441029666 0.4644104859507723 1.0000
C C29 1.0 0.2452257708241198 0.1908867521763669 0.40549736222237937 1.0000
C C30 1.0 0.31760249286308967 0.2632314967098247 0.38218155259699743 1.0000
C C31 1.0 0.4187906594905607 0.24030219310657253 0.37558287238095706 1.0000
H H23 1.0 0.47102330833467915 0.29993622999766906 0.35916711510461696 1.0000
C C32 1.0 0.45036279110344885 0.14269398276685819 0.3891811661042275 1.0000
H H24 1.0 0.5290892610870257 0.12432794471698216 0.3825211764085389 1.0000
C C33 1.0 0.38048130195463215 0.06901534905387852 0.4114651541949892 1.0000
H H25 1.0 0.40427502989024366 0.9922147558967178 0.4223759572337825 1.0000
C C34 1.0 0.2800995094083789 0.09333968877736865 0.4202079011847202 1.0000
H H26 1.0 0.22583136584729124 0.0357866447309575 0.4380555929366669 1.0000
H H27 1.0 0.8927125468323371 0.08706789685201123 0.35471103015530164 1.0000
C C35 1.0 0.8427089903043081 0.3728745776958487 0.3583665559774094 1.0000
C C36 1.0 0.9360053620251294 0.33625198957211 0.33171135136525254 1.0000
H H28 1.0 0.9951005840695855 0.3877693645574885 0.31063325530424696 1.0000
Br Br3 1.0 0.6400247702915238 0.3556931982826356 0.42009103215509896 1.0000
C C37 1.0 0.877433129923261 0.16683785028976206 0.3571832339149155 1.0000
C C38 1.0 0.7838087688959037 0.2031015232983776 0.38363901688186314 1.0000
H H29 1.0 0.723997773750926 0.15213075371026252 0.40328266801719487 1.0000
C C39 1.0 0.7676766922086116 0.3057525964775641 0.3842252287422828 1.0000
O O9 1.0 0.35418438606156416 0.4321925168337306 0.38140471043720314 1.0000
H H30 1.0 0.828243913597031 0.4526472539395527 0.3585904002479444 1.0000
S S4 1.0 0.18441039768771228 0.9275461529470431 0.7058790442100105 1.0000
O O10 1.0 0.07344267496379653 0.9372220992434028 0.7118944454476168 1.0000
O O11 1.0 0.386541679839588 0.7938257294941448 0.6674184688671658 1.0000
N N4 1.0 0.36841848556412116 0.7094294676765264 0.6356148107273412 1.0000
C C40 1.0 0.23354288051398545 0.04722194744393815 0.6675593032033508 1.0000
C C41 1.0 0.2098909182798172 0.8637010100550786 0.5851918896915079 1.0000
H H31 1.0 0.28607307828820305 0.8828132168696473 0.56439516992977 1.0000
H H32 1.0 0.15614816441029666 0.8990216567280933 0.5355896865850751 1.0000
C C42 1.0 0.1908867521763669 0.7547742291758802 0.5945028103134679 1.0000
C C43 1.0 0.2632314967098247 0.6823975071369104 0.6178186199388498 1.0000
C C44 1.0 0.24030219310657253 0.5812093405094393 0.6244173001548903 1.0000
H H33 1.0 0.29993622999766906 0.5289766916653209 0.6408330574312303 1.0000
C C45 1.0 0.14269398276685819 0.5496372088965512 0.6108190064316199 1.0000
H H34 1.0 0.12432794471698216 0.4709107389129744 0.6174789961273085 1.0000
C C46 1.0 0.06901534905387852 0.6195186980453679 0.5885350183408582 1.0000
H H35 1.0 0.9922147558967178 0.5957249701097564 0.5776242153020649 1.0000
C C47 1.0 0.09333968877736865 0.7199004905916212 0.5797922713511272 1.0000
H H36 1.0 0.0357866447309575 0.7741686341527089 0.5619445795991804 1.0000
H H37 1.0 0.08706789685201123 0.10728745316766286 0.6452891423805457 1.0000
C C48 1.0 0.3728745776958487 0.15729100969569187 0.6416336165584379 1.0000
C C49 1.0 0.33625198957211 0.0639946379748706 0.6682888211705948 1.0000
H H38 1.0 0.3877693645574885 0.004899415930414541 0.6893669172316004 1.0000
Br Br4 1.0 0.3556931982826356 0.3599752297084762 0.5799091403807484 1.0000
C C50 1.0 0.16683785028976206 0.12256687007673928 0.6428169386209319 1.0000
C C51 1.0 0.2031015232983776 0.21619123110409633 0.6163611556539842 1.0000
H H39 1.0 0.15213075371026252 0.276002226249074 0.5967175045186525 1.0000
C C52 1.0 0.3057525964775641 0.23232330779138866 0.6157749437935646 1.0000
O O12 1.0 0.4321925168337306 0.645815613938436 0.6185954620986442 1.0000
H H40 1.0 0.4526472539395527 0.17175608640296902 0.6414097722879029 1.0000
S S5 1.0 0.427546152947043 0.6844103976877124 0.2058790442100104 1.0000
O O13 1.0 0.43722209924340266 0.5734426749637965 0.21189444544761685 1.0000
O O14 1.0 0.29382572949414465 0.886541679839588 0.1674184688671658 1.0000
N N5 1.0 0.2094294676765263 0.8684184855641212 0.1356148107273411 1.0000
C C53 1.0 0.5472219474439382 0.7335428805139854 0.16755930320335088 1.0000
C C54 1.0 0.3637010100550786 0.7098909182798173 0.08519188969150808 1.0000
H H41 1.0 0.38281321686964725 0.786073078288203 0.06439516992977005 1.0000
H H42 1.0 0.39902165672809314 0.6561481644102967 0.03558968658507505 1.0000
C C55 1.0 0.25477422917588033 0.6908867521763669 0.09450281031346801 1.0000
C C56 1.0 0.1823975071369104 0.7632314967098247 0.11781861993884989 1.0000
C C57 1.0 0.08120934050943918 0.7403021931065726 0.12441730015489026 1.0000
H H43 1.0 0.02897669166532091 0.799936229997669 0.14083305743123042 1.0000
C C58 1.0 0.04963720889655133 0.6426939827668582 0.1108190064316199 1.0000
H H44 1.0 0.9709107389129743 0.6243279447169823 0.1174789961273085 1.0000
C C59 1.0 0.11951869804536797 0.5690153490538785 0.0885350183408582 1.0000
H H45 1.0 0.09572497010975622 0.4922147558967178 0.07762421530206486 1.0000
C C60 1.0 0.2199004905916211 0.5933396887773688 0.07979227135112721 1.0000
H H46 1.0 0.27416863415270876 0.5357866447309575 0.061944579599180476 1.0000
H H47 1.0 0.6072874531676629 0.5870678968520112 0.1452891423805457 1.0000
C C61 1.0 0.6572910096956919 0.8728745776958486 0.14163361655843795 1.0000
C C62 1.0 0.5639946379748706 0.83625198957211 0.16828882117059485 1.0000
H H48 1.0 0.5048994159304145 0.8877693645574886 0.18936691723160043 1.0000
Br Br5 1.0 0.8599752297084763 0.8556931982826356 0.07990914038074841 1.0000
C C63 1.0 0.6225668700767392 0.6668378502897622 0.14281693862093187 1.0000
C C64 1.0 0.7161912311040964 0.7031015232983776 0.11636115565398424 1.0000
H H49 1.0 0.776002226249074 0.6521307537102625 0.09671750451865246 1.0000
C C65 1.0 0.7323233077913884 0.8057525964775641 0.11577494379356457 1.0000
O O15 1.0 0.1458156139384359 0.9321925168337307 0.11859546209864419 1.0000
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O O17 1.0 0.11345832016041202 0.29382572949414465 0.8325817036686816 1.0000
N N6 1.0 0.13158151443587895 0.2094294676765263 0.8643853618085062 1.0000
C C66 1.0 0.2664571194860146 0.5472219474439382 0.8324408693324965 1.0000
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H H52 1.0 0.34385183558970334 0.39902165672809314 0.9644104859507722 1.0000
C C68 1.0 0.30911324782363314 0.25477422917588033 0.9054973622223793 1.0000
C C69 1.0 0.2367685032901754 0.1823975071369104 0.8821815525969975 1.0000
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C C71 1.0 0.3573060172331419 0.04963720889655133 0.8891811661042275 1.0000
H H54 1.0 0.37567205528301795 0.9709107389129743 0.8825211764085389 1.0000
C C72 1.0 0.4309846509461215 0.11951869804536797 0.9114651541949892 1.0000
H H55 1.0 0.5077852441032822 0.09572497010975622 0.9223759572337825 1.0000
C C73 1.0 0.4066603112226313 0.2199004905916211 0.9202079011847202 1.0000
H H56 1.0 0.4642133552690426 0.27416863415270876 0.9380555929366668 1.0000
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C C74 1.0 0.12712542230415136 0.6572910096956919 0.8583665559774093 1.0000
C C75 1.0 0.1637480104278901 0.5639946379748706 0.8317113513652525 1.0000
H H58 1.0 0.11223063544251156 0.5048994159304145 0.8106332553042469 1.0000
Br Br6 1.0 0.14430680171736432 0.8599752297084763 0.9200910321550989 1.0000
C C76 1.0 0.33316214971023794 0.6225668700767392 0.8571832339149155 1.0000
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C C81 1.0 0.7452257708241198 0.30911324782363314 0.09450281031346801 1.0000
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H H64 1.0 0.029089261087025697 0.37567205528301795 0.1174789961273085 1.0000
C C85 1.0 0.8804813019546321 0.4309846509461215 0.0885350183408582 1.0000
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C C87 1.0 0.3427089903043081 0.12712542230415136 0.14163361655843795 1.0000
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