data_maleic.1                           Pc
#2 x,-y,1/2+z
# Energy   -93.59 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   3.8051
_cell_length_b                   7.4961
_cell_length_c                   8.3524
_cell_angle_alpha                90
_cell_angle_beta                 98.849
_cell_angle_gamma                90
_cell_volume                     235.403
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.72348 0.01752 0.5891
O2 O 0.78581 0.61227 0.618
O3 O 1.08065 -0.12515 0.78932
H1 H 0.98118 -0.21557 0.73256
O4 O 0.58734 0.35203 0.5069
H4 H 0.61825 0.23441 0.52667
C1 C 0.94439 0.02484 0.71348
C2 C 1.09405 0.18615 0.79876
H2 H 1.26593 0.16157 0.89783
C3 C 1.02557 0.35857 0.75781
H3 H 1.15403 0.44922 0.83078
C4 C 0.78783 0.4493 0.62072
O1 O 0.72348 0.98248 0.0891
O2 O 0.78581 0.38773 0.118
O3 O 1.08065 1.12515 0.28932
H1 H 0.98118 1.21557 0.23256
O4 O 0.58734 0.64797 0.0069
H4 H 0.61825 0.76559 0.02667
C1 C 0.94439 0.97516 0.21348
C2 C 1.09405 0.81385 0.29876
H2 H 1.26593 0.83843 0.39783
C3 C 1.02557 0.64143 0.25781
H3 H 1.15403 0.55078 0.33078
C4 C 0.78783 0.5507 0.12072

data_maleic.2                           P21/c
# Energy   -93.44 kJ/mol
_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                   7.4280
_cell_length_b                   10.5368
_cell_length_c                   9.4024
_cell_angle_alpha                90
_cell_angle_beta                 139.1277
_cell_angle_gamma                90
_cell_volume                     481.555
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.967008 0.37001 0.250525
C2 C 0.802779 0.44861 0.250225
C3 C 0.63001 0.409713 0.250927
C4 C 0.540578 0.281339 0.251218
H1 H 1.21219 0.390272 0.253499
H2 H 0.825897 0.541099 0.249866
H3 H 0.537701 0.477401 0.2511
H4 H 0.756968 0.194026 0.24937
C5 C 0.974191 0.253179 0.248509
C6 C 0.376747 0.278141 0.25184
O1 O 1.12 0.442685 0.253318
O2 O 0.639772 0.175408 0.250661
C7 C 0.0329916 0.87001 0.249475
C8 C 0.197221 0.94861 0.249775
C9 C 0.36999 0.909713 0.249074
C10 C 0.459422 0.781339 0.248782
H5 H -0.212185 0.890272 0.246501
H6 H 0.174103 1.0411 0.250134
H7 H 0.462299 0.977401 0.2489
H8 H 0.243032 0.694026 0.25063
C11 C 0.0258092 0.753179 0.251491
C12 C 0.623253 0.778141 0.24816
O3 O -0.119998 0.942685 0.246682
O4 O 0.360228 0.675408 0.249339
C13 C 0.0329916 0.62999 0.749475
C14 C 0.197221 0.55139 0.749775
C15 C 0.36999 0.590287 0.749073
C16 C 0.459422 0.718661 0.748782
H9 H -0.212185 0.609728 0.746501
H10 H 0.174103 0.458901 0.750134
H11 H 0.462299 0.522599 0.7489
H12 H 0.243032 0.805974 0.75063
C17 C 0.0258092 0.746821 0.751491
C18 C 0.623253 0.721859 0.74816
O5 O -0.119998 0.557315 0.746682
O6 O 0.360228 0.824592 0.749339
C19 C 0.967008 0.12999 0.750525
C20 C 0.802779 0.0513901 0.750225
C21 C 0.63001 0.0902872 0.750927
C22 C 0.540578 0.218661 0.751218
H13 H 1.21219 0.109728 0.753499
H14 H 0.825897 -0.0410992 0.749866
H15 H 0.537701 0.0225986 0.7511
H16 H 0.756968 0.305974 0.74937
C23 C 0.974191 0.246821 0.748509
C24 C 0.376747 0.221859 0.75184
O7 O 1.12 0.0573151 0.753318
O8 O 0.639772 0.324592 0.750661

data_maleic.3                           P21/c
# Energy   -93.43 kJ/mol
_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                   7.9830
_cell_length_b                   7.4677
_cell_length_c                   10.4736
_cell_angle_alpha                90
_cell_angle_beta                 129.994
_cell_angle_gamma                90
_cell_volume                     478.345
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.25309 0.72346 0.13536
O2 O 0.25444 0.12629 0.16406
O3 O 0.245 0.86572 0.32134
H1 H 0.24881 0.95674 0.27009
O4 O 0.26043 0.38805 0.06244
H4 H 0.25791 0.50604 0.07932
C1 C 0.2471 0.71551 0.24996
C2 C 0.24134 0.55319 0.32693
H2 H 0.23465 0.57739 0.41649
C3 C 0.24462 0.3803 0.29027
H3 H 0.24014 0.28895 0.35655
C4 C 0.25367 0.28987 0.1661
O1 O 0.74691 0.22346 0.36464
O2 O 0.74556 -0.37371 0.33594
O3 O 0.755 0.36572 0.17866
H1 H 0.75119 0.45674 0.22991
O4 O 0.73957 -0.11195 0.43756
H4 H 0.74209 0.00604 0.42068
C1 C 0.7529 0.21551 0.25004
C2 C 0.75866 0.05319 0.17307
H2 H 0.76535 0.07739 0.08351
C3 C 0.75538 -0.1197 0.20973
H3 H 0.75986 -0.21105 0.14345
C4 C 0.74633 -0.21013 0.3339
O1 O 0.74691 0.27654 0.86464
O2 O 0.74556 0.87371 0.83594
O3 O 0.755 0.13428 0.67866
H1 H 0.75119 0.04326 0.72991
O4 O 0.73957 0.61195 0.93756
H4 H 0.74209 0.49396 0.92068
C1 C 0.7529 0.28449 0.75004
C2 C 0.75866 0.44681 0.67307
H2 H 0.76535 0.42261 0.58351
C3 C 0.75538 0.6197 0.70973
H3 H 0.75986 0.71105 0.64345
C4 C 0.74633 0.71013 0.8339
O1 O 0.25309 0.77654 0.63536
O2 O 0.25444 1.37371 0.66406
O3 O 0.245 0.63428 0.82134
H1 H 0.24881 0.54326 0.77009
O4 O 0.26043 1.11195 0.56244
H4 H 0.25791 0.99396 0.57932
C1 C 0.2471 0.78449 0.74996
C2 C 0.24134 0.94681 0.82693
H2 H 0.23465 0.92261 0.91649
C3 C 0.24462 1.1197 0.79027
H3 H 0.24014 1.21105 0.85655
C4 C 0.25367 1.21013 0.6661

data_maleic.4                           P-1
# Energy   -93.35 kJ/mol
_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                   7.4482
_cell_length_b                   8.2635
_cell_length_c                   8.3479
_cell_angle_alpha                78.290
_cell_angle_beta                 76.116
_cell_angle_gamma                76.378
_cell_volume                     478.881
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.30383 0.6237 0.63206
O2 O -0.29628 0.59871 0.66108
O3 O 0.44596 0.43072 0.81906
H1 H 0.5371 0.48501 0.76748
O4 O -0.03363 0.7045 0.55879
H4 H 0.08518 0.68484 0.57575
C1 C 0.29571 0.50413 0.74732
C2 C 0.13316 0.42265 0.82479
H2 H 0.15786 0.32708 0.91488
C3 C -0.04067 0.46289 0.78798
H3 H -0.13215 0.39301 0.85466
C4 C -0.13195 0.59536 0.66309
O1 O 0.69617 0.3763 0.36794
O2 O 1.29628 0.40129 0.33892
O3 O 0.55404 0.56928 0.18094
H1 H 0.4629 0.51499 0.23252
O4 O 1.03363 0.2955 0.44121
H4 H 0.91482 0.31516 0.42425
C1 C 0.70429 0.49587 0.25268
C2 C 0.86684 0.57735 0.17521
H2 H 0.84214 0.67292 0.08512
C3 C 1.04067 0.53711 0.21202
H3 H 1.13215 0.60699 0.14534
C4 C 1.13195 0.40464 0.33691
O1# O 0.35276 0.11361 0.12435
O2# O 0.94858 0.09317 0.15557
O3# O 0.20787 -0.07269 0.31829
H1# H 0.11722 -0.02098 0.26446
O4# O 0.68801 0.1934 0.04874
H4# H 0.5703 0.17374 0.0662
C1# C 0.3593 -0.00131 0.24413
C2# C 0.52104 -0.07879 0.32502
H2# H 0.49627 -0.17091 0.41867
C3# C 0.69395 -0.03904 0.28705
H3# H 0.7847 -0.10574 0.35657
C4# C 0.78522 0.08896 0.15737
O1# O 0.64724 0.88639 0.87565
O2# O 0.05142 0.90683 0.84443
O3# O 0.79213 1.07269 0.68171
H1# H 0.88278 1.02098 0.73554
O4# O 0.31199 0.8066 0.95126
H4# H 0.4297 0.82626 0.9338
C1# C 0.6407 1.00131 0.75587
C2# C 0.47896 1.07879 0.67498
H2# H 0.50373 1.17091 0.58133
C3# C 0.30605 1.03904 0.71295
H3# H 0.2153 1.10574 0.64343
C4# C 0.21478 0.91104 0.84263

data_maleic.5                           P21/c
# Energy   -93.29 kJ/mol
_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                   7.4513
_cell_length_b                   10.4395
_cell_length_c                   6.9244
_cell_angle_alpha                90
_cell_angle_beta                 117.507
_cell_angle_gamma                90
_cell_volume                     477.744
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.48525 0.50892 0.7215
O2 O -0.11595 0.53714 0.13026
O3 O 0.62289 0.69935 0.87014
H1 H 0.71503 0.646 0.95951
O4 O 0.14894 0.43215 0.38743
H4 H 0.2676 0.45034 0.50443
C1 C 0.47451 0.62682 0.71749
C2 C 0.31044 0.70698 0.55778
H2 H 0.3334 0.80018 0.5838
C3 C 0.13726 0.66861 0.38538
H3 H 0.0444 0.73737 0.29624
C4 C 0.04845 0.53953 0.29262
O1 O 0.51475 0.00892 0.7785
O2 O 1.11595 0.03714 1.36974
O3 O 0.37711 0.19935 0.62986
H1 H 0.28497 0.146 0.54049
O4 O 0.85106 -0.06785 1.11257
H4 H 0.7324 -0.04966 0.99557
C1 C 0.52549 0.12682 0.78251
C2 C 0.68956 0.20698 0.94222
H2 H 0.6666 0.30018 0.9162
C3 C 0.86274 0.16861 1.11462
H3 H 0.9556 0.23737 1.20376
C4 C 0.95155 0.03953 1.20738
O1 O 0.51475 0.49108 0.2785
O2 O 1.11595 0.46286 0.86974
O3 O 0.37711 0.30065 0.12986
H1 H 0.28497 0.354 0.04049
O4 O 0.85106 0.56785 0.61257
H4 H 0.7324 0.54966 0.49557
C1 C 0.52549 0.37318 0.28251
C2 C 0.68956 0.29302 0.44222
H2 H 0.6666 0.19982 0.4162
C3 C 0.86274 0.33139 0.61462
H3 H 0.9556 0.26263 0.70376
C4 C 0.95155 0.46047 0.70738
O1 O 0.48525 0.99108 0.2215
O2 O -0.11595 0.96286 -0.36974
O3 O 0.62289 0.80065 0.37014
H1 H 0.71503 0.854 0.45951
O4 O 0.14894 1.06785 -0.11257
H4 H 0.2676 1.04966 0.00443
C1 C 0.47451 0.87318 0.21749
C2 C 0.31044 0.79302 0.05778
H2 H 0.3334 0.69982 0.0838
C3 C 0.13726 0.83139 -0.11462
H3 H 0.0444 0.76263 -0.20376
C4 C 0.04845 0.96047 -0.20738

data_maleic.6                           Pna21
# Energy   -93.26 kJ/mol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   10.4434
_cell_length_b                   7.4609
_cell_length_c                   12.2347
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     953.293
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.36925 0.77098 0.38592
O2 O 0.39719 1.36872 0.38766
O3 O 0.55957 0.62878 0.37702
H1 H 0.5064 0.53761 0.3799
O4 O 0.29256 1.10662 0.39234
H4 H 0.31071 0.98856 0.39032
C1 C 0.48697 0.77905 0.38021
C2 C 0.56682 0.9416 0.37592
H2 H 0.6598 0.91747 0.37034
C3 C 0.52846 1.11461 0.37897
H3 H 0.59702 1.2061 0.37538
C4 C 0.39965 1.205 0.38675
O1 O 0.63075 0.22902 0.88592
O2 O 0.60281 -0.36872 0.88766
O3 O 0.44043 0.37122 0.87702
H1 H 0.4936 0.46239 0.8799
O4 O 0.70744 -0.10662 0.89234
H4 H 0.68929 0.01144 0.89032
C1 C 0.51303 0.22095 0.88021
C2 C 0.43318 0.0584 0.87592
H2 H 0.3402 0.08253 0.87034
C3 C 0.47154 -0.11461 0.87897
H3 H 0.40298 -0.2061 0.87538
C4 C 0.60035 -0.205 0.88675
O1 O 0.13075 0.27098 0.88592
O2 O 0.10281 0.86872 0.88766
O3 O -0.05957 0.12878 0.87702
H1 H -0.0064 0.03761 0.8799
O4 O 0.20744 0.60662 0.89234
H4 H 0.18929 0.48856 0.89032
C1 C 0.01303 0.27905 0.88021
C2 C -0.06682 0.4416 0.87592
H2 H -0.1598 0.41747 0.87034
C3 C -0.02846 0.61461 0.87897
H3 H -0.09702 0.7061 0.87538
C4 C 0.10035 0.705 0.88675
O1 O 0.86925 0.72902 0.38592
O2 O 0.89719 0.13128 0.38766
O3 O 1.05957 0.87122 0.37702
H1 H 1.0064 0.96239 0.3799
O4 O 0.79256 0.39338 0.39234
H4 H 0.81071 0.51144 0.39032
C1 C 0.98697 0.72095 0.38021
C2 C 1.06682 0.5584 0.37592
H2 H 1.1598 0.58253 0.37034
C3 C 1.02846 0.38539 0.37897
H3 H 1.09702 0.2939 0.37538
C4 C 0.89965 0.295 0.38675
O1# O 0.13973 0.77059 0.13838
O2# O 0.16645 1.36838 0.13323
O3# O 0.33041 0.62892 0.13228
H1# H 0.2773 0.5376 0.13385
O4# O 0.06216 1.10599 0.13747
H4# H 0.08064 0.98799 0.13826
C1# C 0.25755 0.77899 0.13463
C2# C 0.33727 0.94176 0.13218
H2# H 0.4305 0.9179 0.13033
C3# C 0.29848 1.11466 0.13187
H3# H 0.367 1.20634 0.12978
C4# C 0.16925 1.20468 0.13426
O1# O 0.86027 0.22941 0.63838
O2# O 0.83355 -0.36838 0.63323
O3# O 0.66959 0.37108 0.63228
H1# H 0.7227 0.4624 0.63385
O4# O 0.93784 -0.10599 0.63747
H4# H 0.91936 0.01201 0.63826
C1# C 0.74245 0.22101 0.63463
C2# C 0.66273 0.05824 0.63218
H2# H 0.5695 0.0821 0.63033
C3# C 0.70152 -0.11466 0.63187
H3# H 0.633 -0.20634 0.62978
C4# C 0.83075 -0.20468 0.63426
O1# O 0.36027 0.27059 0.63838
O2# O 0.33355 0.86838 0.63323
O3# O 0.16959 0.12892 0.63228
H1# H 0.2227 0.0376 0.63385
O4# O 0.43784 0.60599 0.63747
H4# H 0.41936 0.48799 0.63826
C1# C 0.24245 0.27899 0.63463
C2# C 0.16273 0.44176 0.63218
H2# H 0.0695 0.4179 0.63033
C3# C 0.20152 0.61466 0.63187
H3# H 0.133 0.70634 0.62978
C4# C 0.33075 0.70468 0.63426
O1# O 0.63973 0.72941 0.13838
O2# O 0.66645 0.13162 0.13323
O3# O 0.83041 0.87108 0.13228
H1# H 0.7773 0.9624 0.13385
O4# O 0.56216 0.39401 0.13747
H4# H 0.58064 0.51201 0.13826
C1# C 0.75755 0.72101 0.13463
C2# C 0.83727 0.55824 0.13218
H2# H 0.9305 0.5821 0.13033
C3# C 0.79848 0.38534 0.13187
H3# H 0.867 0.29366 0.12978
C4# C 0.66925 0.29532 0.13426

data_maleic.7                           Pca21
# Energy   -92.93 kJ/mol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z
_cell_length_a                   10.4655
_cell_length_b                   7.4631
_cell_length_c                   12.3339
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     963.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.36025 0.47319 0.12233
O2 O 0.33209 -0.12433 0.12025
O3 O 0.17023 0.61556 0.12764
H1 H 0.22338 0.70664 0.12572
O4 O 0.43675 0.13758 0.11745
H4 H 0.41865 0.25563 0.11909
C1 C 0.24265 0.46525 0.12586
C2 C 0.1628 0.30283 0.12868
H2 H 0.06991 0.32706 0.13252
C3 C 0.20106 0.12984 0.12641
H3 H 0.13252 0.03844 0.12875
C4 C 0.32971 0.03935 0.12106
O1# O 0.62919 0.02473 0.37482
O2# O 0.60226 0.62235 0.37828
O3# O 0.43879 -0.1169 0.37314
H1# H 0.4918 -0.20818 0.37386
O4# O 0.70645 0.36004 0.37861
H4# H 0.68808 0.24206 0.37717
C1# C 0.51154 0.03314 0.37367
C2# C 0.43194 0.19586 0.37268
H2# H 0.33892 0.172 0.37068
C3# C 0.47059 0.3687 0.37442
H3# H 0.40218 0.46036 0.37359
C4# C 0.59953 0.45869 0.37729

data_maleic.8                           P21/c
# Energy   -92.79 kJ/mol
_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                   6.2228
_cell_length_b                   10.3558
_cell_length_c                   8.8607
_cell_angle_alpha                90
_cell_angle_beta                 123.515
_cell_angle_gamma                90
_cell_volume                     476.068
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.02366 0.47828 -0.22516
O2 O 0.61613 0.44727 0.36894
O3 O -0.15016 0.28794 -0.36298
H1 H -0.23409 0.34195 -0.45413
O4 O 0.36933 0.55388 0.10724
H4 H 0.24945 0.53611 -0.00988
C1 C 0.01321 0.35994 -0.21526
C2 C 0.165 0.27869 -0.05293
H2 H 0.12778 0.18519 -0.07569
C3 C 0.34334 0.31643 0.11837
H3 H 0.42509 0.24696 0.21011
C4 C 0.45216 0.44561 0.20639

data_maleic.9                          P21/m
# Energy   -92.72 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_Int_Tables_number      11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,1/2-y,z
_cell_length_a                   7.4717
_cell_length_b                   6.1438
_cell_length_c                   10.4419
_cell_angle_alpha                90
_cell_angle_beta                 90.558
_cell_angle_gamma                90
_cell_volume                     479.309
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.12655 0.24659 0.00782
O2 O 0.72368 0.25167 0.03693
O3 O -0.01372 0.24884 0.19813
H1 H -0.10523 0.24852 0.14465
O4 O 0.46099 0.24965 -0.06845
H4 H 0.34327 0.24824 -0.05045
C1 C 0.13568 0.24787 0.12577
C2 C 0.29873 0.24848 0.20616
H2 H 0.2755 0.24811 0.29933
C3 C 0.47113 0.24979 0.16804
H3 H 0.56314 0.25035 0.23694
C4 C 0.56021 0.25046 0.03908
O1 O 0.12655 0.25341 0.00782
O2 O 0.72368 0.24833 0.03693
O3 O -0.01372 0.25116 0.19813
H1 H -0.10523 0.25148 0.14465
O4 O 0.46099 0.25035 -0.06845
H4 H 0.34327 0.25176 -0.05045
C1 C 0.13568 0.25213 0.12577
C2 C 0.29873 0.25152 0.20616
H2 H 0.2755 0.25189 0.29933
C3 C 0.47113 0.25021 0.16804
H3 H 0.56314 0.24965 0.23694
C4 C 0.56021 0.24954 0.03908
O5 O -0.08667 0.74687 0.49208
O6 O 0.50983 0.74998 0.46418
O7 O -0.23134 0.74946 0.30147
H5 H -0.32161 0.74946 0.35478
O8 O 0.24957 0.74888 0.56903
H8 H 0.13142 0.74784 0.55079
C5 C -0.08026 0.74804 0.37415
C6 C 0.08092 0.74807 0.29409
H6 H 0.05552 0.74772 0.20086
C7 C 0.25422 0.74884 0.33255
H7 H 0.34463 0.74905 0.26384
C8 C 0.3463 0.7493 0.4617
O5 O -0.08667 0.75313 0.49208
O7 O -0.23134 0.75054 0.30147
H5 H -0.32161 0.75054 0.35478
O8 O 0.24957 0.75112 0.56903
H8 H 0.13142 0.75216 0.55079
C5 C -0.08026 0.75196 0.37415
C6 C 0.08092 0.75193 0.29409
H6 H 0.05552 0.75228 0.20086
C7 C 0.25422 0.75116 0.33255
H7 H 0.34463 0.75095 0.26384
C8 C 0.3463 0.7507 0.4617

data_maleic.10                           Pca21
# Energy   -92.51 kJ/mol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z
_cell_length_a                   10.4219
_cell_length_b                   7.5102
_cell_length_c                   12.2725
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     960.575
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.37045 0.97356 0.37309
O2 O 0.34053 0.37999 0.37859
O3 O 0.18016 1.11626 0.37969
H1 H 0.23385 1.20643 0.37793
O4 O 0.44641 0.63958 0.37393
H4 H 0.42852 0.75699 0.37314
C1 C 0.25236 0.96643 0.3772
C2 C 0.17163 0.80554 0.37997
H2 H 0.07836 0.83022 0.38207
C3 C 0.20958 0.6334 0.38022
H3 H 0.14046 0.54302 0.38257
C4 C 0.33859 0.54265 0.37749
O1# O 0.59944 0.4715 0.1281
O2# O 0.56802 -0.12197 0.12467
O3# O 0.40933 0.61501 0.12551
H1# H 0.46326 0.70494 0.12584
O4# O 0.67459 0.13717 0.1263
H4# H 0.657 0.25466 0.12723
C1# C 0.48125 0.46487 0.12671
C2# C 0.40009 0.30433 0.12616
H2# H 0.30684 0.32941 0.12613
C3# C 0.43764 0.13201 0.12544
H3# H 0.36826 0.04194 0.12489
C4# C 0.56648 0.0407 0.12543

data_maleic.11                           P21
# Energy   -92.50 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   7.4895
_cell_length_b                   12.3309
_cell_length_c                   10.4147
_cell_angle_alpha                90
_cell_angle_beta                 90.197
_cell_angle_gamma                90
_cell_volume                     961.816
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.10417 0.12073 0.39285
O2 O 0.49121 0.12414 0.42306
O3 O -0.24642 0.12398 0.58336
H1 H -0.33706 0.12349 0.52959
O4 O 0.23043 0.12218 0.31696
H4 H 0.11275 0.12134 0.33481
C1 C -0.09648 0.12252 0.5111
C2 C 0.06519 0.12331 0.59198
H2 H 0.04086 0.12367 0.68535
C3 C 0.23766 0.12387 0.55405
H3 H 0.32859 0.12464 0.6233
C4 C 0.3281 0.12341 0.42494
O1 O 1.10417 0.62073 0.60715
O2 O 0.50879 0.62414 0.57694
O3 O 1.24642 0.62398 0.41664
H1 H 1.33706 0.62349 0.47041
O4 O 0.76957 0.62218 0.68304
H4 H 0.88725 0.62134 0.66519
C1 C 1.09648 0.62252 0.4889
C2 C 0.93481 0.62331 0.40802
H2 H 0.95914 0.62367 0.31465
C3 C 0.76234 0.62387 0.44595
H3 H 0.67141 0.62464 0.3767
C4 C 0.6719 0.62341 0.57506
O1# O 0.31284 0.37987 0.12435
O2# O -0.28243 0.3759 0.15265
O3# O 0.45579 0.37259 0.31514
H1# H 0.54623 0.3742 0.26167
O4# O -0.02204 0.38005 0.04742
H4# H 0.0957 0.3805 0.06565
C1# C 0.30559 0.37559 0.24249
C2# C 0.14421 0.37312 0.32283
H2# H 0.16888 0.3708 0.41623
C3# C -0.0284 0.37338 0.28438
H3# H -0.11908 0.37116 0.3533
C4# C -0.11932 0.37656 0.15503
O1# O 0.68716 0.87987 0.87565
O2# O 1.28243 0.8759 0.84735
O3# O 0.54421 0.87259 0.68486
H1# H 0.45377 0.8742 0.73833
O4# O 1.02204 0.88005 0.95258
H4# H 0.9043 0.8805 0.93435
C1# C 0.69441 0.87559 0.75751
C2# C 0.85579 0.87312 0.67717
H2# H 0.83112 0.8708 0.58377
C3# C 1.0284 0.87338 0.71562
H3# H 1.11908 0.87116 0.6467
C4# C 1.11932 0.87656 0.84497
O13 O 0.35771 0.37202 0.6242
O14 O 0.9532 0.36917 0.65335
O15 O 0.21618 0.37195 0.81503
H13 H 0.12534 0.37153 0.76142
O16 O 0.69203 0.36932 0.54772
H16 H 0.57442 0.37045 0.56577
C13 C 0.36584 0.37222 0.74246
C14 C 0.52781 0.3728 0.82303
H14 H 0.50383 0.374 0.91643
C15 C 0.70014 0.37162 0.78479
H15 H 0.79133 0.37201 0.85387
C16 C 0.7901 0.36991 0.65552
O13 O 0.64229 0.87202 0.3758
O14 O 0.0468 0.86917 0.34665
O15 O 0.78382 0.87195 0.18497
H13 H 0.87466 0.87153 0.23858
O16 O 0.30797 0.86932 0.45228
H16 H 0.42558 0.87045 0.43423
C13 C 0.63416 0.87222 0.25754
C14 C 0.47219 0.8728 0.17697
H14 H 0.49617 0.874 0.08357
C15 C 0.29986 0.87162 0.21521
H15 H 0.20867 0.87201 0.14613
C16 C 0.2099 0.86991 0.34448
O17 O 0.15315 0.61348 0.10669
O18 O 0.74829 0.61897 0.07739
O19 O 0.00946 0.62514 -0.08351
H17 H -0.08078 0.62212 -0.02993
O20 O 0.48832 0.61192 0.18294
H20 H 0.37052 0.61174 0.16493
C17 C 0.15994 0.62061 -0.01127
C18 C 0.321 0.62524 -0.09181
H18 H 0.29597 0.62978 -0.18504
C19 C 0.49376 0.6243 -0.05371
H19 H 0.58417 0.62831 -0.1227
C20 C 0.58518 0.61814 0.0753
O17 O 0.84685 0.11348 0.89331
O18 O 0.25171 0.11897 0.92261
O19 O 0.99054 0.12514 1.08351
H17 H 1.08078 0.12212 1.02993
O20 O 0.51168 0.11192 0.81706
H20 H 0.62948 0.11174 0.83507
C17 C 0.84006 0.12061 1.01127
C18 C 0.679 0.12524 1.09181
H18 H 0.70403 0.12978 1.18504
C19 C 0.50624 0.1243 1.05371
H19 H 0.41583 0.12831 1.1227
C20 C 0.41482 0.11814 0.9247

data_maleic.12                           P-1
# Energy   -92.37 kJ/mol
_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                   7.4940
_cell_length_b                   10.4237
_cell_length_c                   13.4609
_cell_angle_alpha                69.280
_cell_angle_beta                 80.094
_cell_angle_gamma                89.809
_cell_volume                     966.937
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.40939 0.54252 0.37562
O2 O -0.18532 0.51265 0.37539
O3 O 0.55593 0.35651 0.36652
H1 H 0.64506 0.40853 0.36986
O4 O 0.07263 0.61566 0.38123
H4 H 0.1909 0.59865 0.37952
C1 C 0.40459 0.42738 0.36949
C2 C 0.24524 0.34917 0.36445
H2 H 0.27211 0.25878 0.35864
C3 C 0.07175 0.38581 0.36706
H3 H -0.0173 0.31871 0.36297
C4 C -0.02216 0.51092 0.37498
O1 O 0.59061 0.45748 0.62438
O2 O 1.18532 0.48735 0.62461
O3 O 0.44407 0.64349 0.63348
H1 H 0.35494 0.59147 0.63014
O4 O 0.92737 0.38434 0.61877
H4 H 0.8091 0.40135 0.62048
C1 C 0.59541 0.57262 0.63051
C2 C 0.75476 0.65083 0.63555
H2 H 0.72789 0.74122 0.64136
C3 C 0.92825 0.61419 0.63294
H3 H 1.0173 0.68129 0.63703
C4 C 1.02216 0.48908 0.62502
O1# O 0.09062 0.92846 0.12805
O2# O 0.68681 0.9007 0.1244
O3# O -0.05208 0.73629 0.13158
H1# H -0.14249 0.79039 0.13044
O4# O 0.42623 1.00683 0.1233
H4# H 0.30817 0.9881 0.12499
C1# C 0.09795 0.80932 0.13026
C2# C 0.25926 0.72806 0.13187
H2# H 0.23435 0.63348 0.13474
C3# C 0.43219 0.76715 0.12966
H3# H 0.52284 0.69749 0.13104
C4# C 0.52346 0.8981 0.12553
O1# O 0.90938 0.07154 0.87195
O2# O 0.31319 0.0993 0.8756
O3# O 1.05208 0.26371 0.86842
H1# H 1.14249 0.20961 0.86956
O4# O 0.57377 -0.00683 0.8767
H4# H 0.69183 0.0119 0.87501
C1# C 0.90205 0.19068 0.86974
C2# C 0.74074 0.27194 0.86813
H2# H 0.76565 0.36652 0.86526
C3# C 0.56781 0.23285 0.87034
H3# H 0.47716 0.30251 0.86896
C4# C 0.47654 0.1019 0.87447
O5 O 0.54323 -0.04107 0.61803
O6 O -0.05233 -0.01238 0.61952
O7 O 0.68452 0.149 0.61918
H5 H 0.77575 0.09617 0.61755
O8 O 0.20942 -0.11673 0.61672
H8 H 0.32682 -0.09899 0.61726
C5 C 0.53476 0.07635 0.61962
C6 C 0.3722 0.15571 0.62219
H6 H 0.39562 0.24804 0.6243
C7 C 0.20006 0.11781 0.62175
H7 H 0.10846 0.18602 0.62354
C8 C 0.11078 -0.01013 0.61919
O5 O 0.45677 1.04107 0.38197
O6 O 1.05233 1.01238 0.38048
O7 O 0.31548 0.851 0.38082
H5 H 0.22425 0.90383 0.38245
O8 O 0.79058 1.11673 0.38328
H8 H 0.67318 1.09899 0.38274
C5 C 0.46524 0.92365 0.38038
C6 C 0.6278 0.84429 0.37781
H6 H 0.60438 0.75196 0.3757
C7 C 0.79994 0.88219 0.37825
H7 H 0.89154 0.81398 0.37646
C8 C 0.88922 1.01013 0.38081
O9 O 1.04685 0.43204 0.11819
O10 O 0.45141 0.40308 0.11982
O11 O 1.18946 0.24105 0.11844
H9 H 1.28034 0.29512 0.117
O12 O 0.71248 0.50934 0.11736
H12 H 0.83001 0.49094 0.11776
C9 C 1.03919 0.31341 0.11927
C10 C 0.87716 0.23213 0.12156
H10 H 0.90123 0.13801 0.12325
C11 C 0.70473 0.27067 0.12136
H11 H 0.61359 0.20111 0.12289
C12 C 0.61456 0.40086 0.11941
O9 O -0.04685 0.56796 0.88181
O10 O 0.54859 0.59692 0.88018
O11 O -0.18946 0.75895 0.88156
H9 H -0.28034 0.70488 0.883
O12 O 0.28752 0.49066 0.88264
H12 H 0.16999 0.50906 0.88224
C9 C -0.03919 0.68659 0.88073
C10 C 0.12284 0.76787 0.87844
H10 H 0.09877 0.86199 0.87675
C11 C 0.29527 0.72933 0.87864
H11 H 0.38641 0.79889 0.87711
C12 C 0.38544 0.59914 0.88059

data_maleic.13                           C2/c
# Energy   -92.27 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.4497
_cell_length_b                   7.4820
_cell_length_c                   10.4554
_cell_angle_alpha                90
_cell_angle_beta                 96.269
_cell_angle_gamma                90
_cell_volume                     968.083
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.87095 0.47336 0.26931
O2 O 0.87478 -0.12262 0.29817
O3 O 0.8768 0.61563 0.46016
H1 H 0.87558 0.7064 0.40669
O4 O 0.87138 0.13849 0.19281
H4 H 0.87078 0.25627 0.21086
C1 C 0.87435 0.4656 0.38748
C2 C 0.87626 0.30371 0.4678
H2 H 0.87789 0.328 0.56107
C3 C 0.87629 0.1311 0.42955
H3 H 0.87801 0.04004 0.49847
C4 C 0.87407 0.04065 0.30041
O1 O 0.12905 0.47336 0.23069
O2 O 0.12522 -0.12262 0.20183
O3 O 0.1232 0.61563 0.03984
H1 H 0.12442 0.7064 0.09331
O4 O 0.12862 0.13849 0.30719
H4 H 0.12922 0.25627 0.28914
C1 C 0.12565 0.4656 0.11252
C2 C 0.12374 0.30371 0.0322
H2 H 0.12211 0.328 -0.06107
C3 C 0.12371 0.1311 0.07045
H3 H 0.12199 0.04004 0.00153
C4 C 0.12593 0.04065 0.19959
O1 O 0.37095 0.97336 0.26931
O2 O 0.37478 0.37738 0.29817
O3 O 0.3768 1.11563 0.46016
H1 H 0.37558 1.2064 0.40669
O4 O 0.37138 0.63849 0.19281
H4 H 0.37078 0.75627 0.21086
C1 C 0.37435 0.9656 0.38748
C2 C 0.37626 0.80371 0.4678
H2 H 0.37789 0.828 0.56107
C3 C 0.37629 0.6311 0.42955
H3 H 0.37801 0.54004 0.49847
C4 C 0.37407 0.54065 0.30041
O1 O 0.62905 0.97336 0.23069
O2 O 0.62522 0.37738 0.20183
O3 O 0.6232 1.11563 0.03984
H1 H 0.62442 1.2064 0.09331
O4 O 0.62862 0.63849 0.30719
H4 H 0.62922 0.75627 0.28914
C1 C 0.62565 0.9656 0.11252
C2 C 0.62374 0.80371 0.0322
H2 H 0.62211 0.828 -0.06107
C3 C 0.62371 0.6311 0.07045
H3 H 0.62199 0.54004 0.00153
C4 C 0.62593 0.54065 0.19959
O1 O 0.12905 0.52664 0.73069
O2 O 0.12522 1.12262 0.70183
O3 O 0.1232 0.38437 0.53984
H1 H 0.12442 0.2936 0.59331
O4 O 0.12862 0.86151 0.80719
H4 H 0.12922 0.74373 0.78914
C1 C 0.12565 0.5344 0.61252
C2 C 0.12374 0.69629 0.5322
H2 H 0.12211 0.672 0.43893
C3 C 0.12371 0.8689 0.57045
H3 H 0.12199 0.95996 0.50153
C4 C 0.12593 0.95935 0.69959
O1 O 0.87095 0.52664 0.76931
O2 O 0.87478 1.12262 0.79817
O3 O 0.8768 0.38437 0.96016
H1 H 0.87558 0.2936 0.90669
O4 O 0.87138 0.86151 0.69281
H4 H 0.87078 0.74373 0.71086
C1 C 0.87435 0.5344 0.88748
C2 C 0.87626 0.69629 0.9678
H2 H 0.87789 0.672 1.06107
C3 C 0.87629 0.8689 0.92955
H3 H 0.87801 0.95996 0.99847
C4 C 0.87407 0.95935 0.80041
O1 O 0.62905 0.02664 0.73069
O2 O 0.62522 0.62262 0.70183
O3 O 0.6232 -0.11563 0.53984
H1 H 0.62442 -0.2064 0.59331
O4 O 0.62862 0.36151 0.80719
H4 H 0.62922 0.24373 0.78914
C1 C 0.62565 0.0344 0.61252
C2 C 0.62374 0.19629 0.5322
H2 H 0.62211 0.172 0.43893
C3 C 0.62371 0.3689 0.57045
H3 H 0.62199 0.45996 0.50153
C4 C 0.62593 0.45935 0.69959
O1 O 0.37095 0.02664 0.76931
O2 O 0.37478 0.62262 0.79817
O3 O 0.3768 -0.11563 0.96016
H1 H 0.37558 -0.2064 0.90669
O4 O 0.37138 0.36151 0.69281
H4 H 0.37078 0.24373 0.71086
C1 C 0.37435 0.0344 0.88748
C2 C 0.37626 0.19629 0.9678
H2 H 0.37789 0.172 1.06107
C3 C 0.37629 0.3689 0.92955
H3 H 0.37801 0.45996 0.99847
C4 C 0.37407 0.45935 0.80041

data_maleic.14                           Pmc21
# Energy   -91.86 kJ/mol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m c 21'
_symmetry_Int_Tables_number      26
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -x,y,z
4 x,-y,1/2+z
_cell_length_a                   6.1898
_cell_length_b                   7.5015
_cell_length_c                   10.4316
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     484.368
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -1e-005 0.0253 0.51083
O2 O 0.00216 0.61975 0.4822
O3 O 0.00244 -0.11665 0.32024
H1 H 0.00241 -0.20717 0.3737
O4 O 0.00126 0.35935 0.58747
H4 H 0.00054 0.24186 0.56934
C1 C 0.00111 0.033 0.39278
C2 C 0.00117 0.19445 0.31245
H2 H 0.00105 0.17019 0.21918
C3 C 0.00162 0.36663 0.35077
H3 H 0.00185 0.45745 0.28187
C4 C 0.00172 0.4569 0.47991
O2 O -0.00216 0.61975 0.4822
O3 O -0.00244 -0.11665 0.32024
H1 H -0.00241 -0.20717 0.3737
O4 O -0.00126 0.35935 0.58747
H4 H -0.00054 0.24186 0.56934
C1 C -0.00111 0.033 0.39278
C2 C -0.00117 0.19445 0.31245
H2 H -0.00105 0.17019 0.21918
C3 C -0.00162 0.36663 0.35077
H3 H -0.00185 0.45745 0.28187
C4 C -0.00172 0.4569 0.47991
O1 O 0.99999 0.0253 0.51083
O2 O 1.00216 0.61975 0.4822
O3 O 1.00244 -0.11665 0.32024
H1 H 1.00241 -0.20717 0.3737
O4 O 1.00126 0.35935 0.58747
H4 H 1.00054 0.24186 0.56934
C1 C 1.00111 0.033 0.39278
C2 C 1.00117 0.19445 0.31245
H2 H 1.00105 0.17019 0.21918
C3 C 1.00162 0.36663 0.35077
H3 H 1.00185 0.45745 0.28187
C4 C 1.00172 0.4569 0.47991
O2 O 0.99784 0.61975 0.4822
O3 O 0.99756 -0.11665 0.32024
H1 H 0.99759 -0.20717 0.3737
O4 O 0.99874 0.35935 0.58747
H4 H 0.99946 0.24186 0.56934
C1 C 0.99889 0.033 0.39278
C2 C 0.99883 0.19445 0.31245
H2 H 0.99895 0.17019 0.21918
C3 C 0.99838 0.36663 0.35077
H3 H 0.99815 0.45745 0.28187
C4 C 0.99828 0.4569 0.47991
O1 O 1e-005 0.9747 1.01083
O2 O -0.00216 0.38025 0.9822
O3 O -0.00244 1.11665 0.82024
H1 H -0.00241 1.20717 0.8737
O4 O -0.00126 0.64065 1.08747
H4 H -0.00054 0.75814 1.06934
C1 C -0.00111 0.967 0.89278
C2 C -0.00117 0.80555 0.81245
H2 H -0.00105 0.82981 0.71918
C3 C -0.00162 0.63337 0.85077
H3 H -0.00185 0.54255 0.78187
C4 C -0.00172 0.5431 0.97991
O2 O 0.00216 0.38025 0.9822
O3 O 0.00244 1.11665 0.82024
H1 H 0.00241 1.20717 0.8737
O4 O 0.00126 0.64065 1.08747
H4 H 0.00054 0.75814 1.06934
C1 C 0.00111 0.967 0.89278
C2 C 0.00117 0.80555 0.81245
H2 H 0.00105 0.82981 0.71918
C3 C 0.00162 0.63337 0.85077
H3 H 0.00185 0.54255 0.78187
C4 C 0.00172 0.5431 0.97991
O1 O 1.00001 0.9747 1.01083
O2 O 0.99784 0.38025 0.9822
O3 O 0.99756 1.11665 0.82024
H1 H 0.99759 1.20717 0.8737
O4 O 0.99874 0.64065 1.08747
H4 H 0.99946 0.75814 1.06934
C1 C 0.99889 0.967 0.89278
C2 C 0.99883 0.80555 0.81245
H2 H 0.99895 0.82981 0.71918
C3 C 0.99838 0.63337 0.85077
H3 H 0.99815 0.54255 0.78187
C4 C 0.99828 0.5431 0.97991
O2 O 1.00216 0.38025 0.9822
O3 O 1.00244 1.11665 0.82024
H1 H 1.00241 1.20717 0.8737
O4 O 1.00126 0.64065 1.08747
H4 H 1.00054 0.75814 1.06934
C1 C 1.00111 0.967 0.89278
C2 C 1.00117 0.80555 0.81245
H2 H 1.00105 0.82981 0.71918
C3 C 1.00162 0.63337 0.85077
H3 H 1.00185 0.54255 0.78187
C4 C 1.00172 0.5431 0.97991
O1 O 1e-005 0.0253 0.51083
O2 O -0.00216 0.61975 0.4822
O3 O -0.00244 -0.11665 0.32024
H1 H -0.00241 -0.20717 0.3737
O4 O -0.00126 0.35935 0.58747
H4 H -0.00054 0.24186 0.56934
C1 C -0.00111 0.033 0.39278
C2 C -0.00117 0.19445 0.31245
H2 H -0.00105 0.17019 0.21918
C3 C -0.00162 0.36663 0.35077
H3 H -0.00185 0.45745 0.28187
C4 C -0.00172 0.4569 0.47991
O2 O 0.00216 0.61975 0.4822
O3 O 0.00244 -0.11665 0.32024
H1 H 0.00241 -0.20717 0.3737
O4 O 0.00126 0.35935 0.58747
H4 H 0.00054 0.24186 0.56934
C1 C 0.00111 0.033 0.39278
C2 C 0.00117 0.19445 0.31245
H2 H 0.00105 0.17019 0.21918
C3 C 0.00162 0.36663 0.35077
H3 H 0.00185 0.45745 0.28187
C4 C 0.00172 0.4569 0.47991
O1 O 1.00001 0.0253 0.51083
O2 O 0.99784 0.61975 0.4822
O3 O 0.99756 -0.11665 0.32024
H1 H 0.99759 -0.20717 0.3737
O4 O 0.99874 0.35935 0.58747
H4 H 0.99946 0.24186 0.56934
C1 C 0.99889 0.033 0.39278
C2 C 0.99883 0.19445 0.31245
H2 H 0.99895 0.17019 0.21918
C3 C 0.99838 0.36663 0.35077
H3 H 0.99815 0.45745 0.28187
C4 C 0.99828 0.4569 0.47991
O2 O 1.00216 0.61975 0.4822
O3 O 1.00244 -0.11665 0.32024
H1 H 1.00241 -0.20717 0.3737
O4 O 1.00126 0.35935 0.58747
H4 H 1.00054 0.24186 0.56934
C1 C 1.00111 0.033 0.39278
C2 C 1.00117 0.19445 0.31245
H2 H 1.00105 0.17019 0.21918
C3 C 1.00162 0.36663 0.35077
H3 H 1.00185 0.45745 0.28187
C4 C 1.00172 0.4569 0.47991
O1 O -1e-005 0.9747 1.01083
O2 O 0.00216 0.38025 0.9822
O3 O 0.00244 1.11665 0.82024
H1 H 0.00241 1.20717 0.8737
O4 O 0.00126 0.64065 1.08747
H4 H 0.00054 0.75814 1.06934
C1 C 0.00111 0.967 0.89278
C2 C 0.00117 0.80555 0.81245
H2 H 0.00105 0.82981 0.71918
C3 C 0.00162 0.63337 0.85077
H3 H 0.00185 0.54255 0.78187
C4 C 0.00172 0.5431 0.97991
O2 O -0.00216 0.38025 0.9822
O3 O -0.00244 1.11665 0.82024
H1 H -0.00241 1.20717 0.8737
O4 O -0.00126 0.64065 1.08747
H4 H -0.00054 0.75814 1.06934
C1 C -0.00111 0.967 0.89278
C2 C -0.00117 0.80555 0.81245
H2 H -0.00105 0.82981 0.71918
C3 C -0.00162 0.63337 0.85077
H3 H -0.00185 0.54255 0.78187
C4 C -0.00172 0.5431 0.97991
O1 O 0.99999 0.9747 1.01083
O2 O 1.00216 0.38025 0.9822
O3 O 1.00244 1.11665 0.82024
H1 H 1.00241 1.20717 0.8737
O4 O 1.00126 0.64065 1.08747
H4 H 1.00054 0.75814 1.06934
C1 C 1.00111 0.967 0.89278
C2 C 1.00117 0.80555 0.81245
H2 H 1.00105 0.82981 0.71918
C3 C 1.00162 0.63337 0.85077
H3 H 1.00185 0.54255 0.78187
C4 C 1.00172 0.5431 0.97991
O2 O 0.99784 0.38025 0.9822
O3 O 0.99756 1.11665 0.82024
H1 H 0.99759 1.20717 0.8737
O4 O 0.99874 0.64065 1.08747
H4 H 0.99946 0.75814 1.06934
C1 C 0.99889 0.967 0.89278
C2 C 0.99883 0.80555 0.81245
H2 H 0.99895 0.82981 0.71918
C3 C 0.99838 0.63337 0.85077
H3 H 0.99815 0.54255 0.78187
C4 C 0.99828 0.5431 0.97991
O1# O 0.49728 0.46988 0.23807
O2# O 0.49934 -0.12429 0.20657
O3# O 0.49924 0.6136 0.04814
H1# H 0.49935 0.70361 0.10204
O4# O 0.49872 0.13513 0.31309
H4# H 0.49796 0.25278 0.29553
C1# C 0.49809 0.46327 0.11997
C2# C 0.49793 0.30257 0.03887
H2# H 0.49758 0.3277 -0.05428
C3# C 0.49848 0.13004 0.07636
H3# H 0.49852 0.03987 0.00703
C4# C 0.4989 0.03857 0.20506
O1# O 0.50272 0.46988 0.23807
O2# O 0.50066 -0.12429 0.20657
O3# O 0.50076 0.6136 0.04814
H1# H 0.50065 0.70361 0.10204
O4# O 0.50128 0.13513 0.31309
H4# H 0.50204 0.25278 0.29553
C1# C 0.50191 0.46327 0.11997
C2# C 0.50207 0.30257 0.03887
H2# H 0.50242 0.3277 -0.05428
C3# C 0.50152 0.13004 0.07636
H3# H 0.50148 0.03987 0.00703
C4# C 0.5011 0.03857 0.20506
O1# O 0.50272 0.53012 0.73807
O2# O 0.50066 1.12429 0.70657
O3# O 0.50076 0.3864 0.54814
H1# H 0.50065 0.29639 0.60204
O4# O 0.50128 0.86487 0.81309
H4# H 0.50204 0.74722 0.79553
C1# C 0.50191 0.53673 0.61997
C2# C 0.50207 0.69743 0.53887
H2# H 0.50242 0.6723 0.44572
C3# C 0.50152 0.86996 0.57636
H3# H 0.50148 0.96013 0.50703
C4# C 0.5011 0.96143 0.70506
O1# O 0.49728 0.53012 0.73807
O2# O 0.49934 1.12429 0.70657
O3# O 0.49924 0.3864 0.54814
H1# H 0.49935 0.29639 0.60204
O4# O 0.49872 0.86487 0.81309
H4# H 0.49796 0.74722 0.79553
C1# C 0.49809 0.53673 0.61997
C2# C 0.49793 0.69743 0.53887
H2# H 0.49758 0.6723 0.44572
C3# C 0.49848 0.86996 0.57636
H3# H 0.49852 0.96013 0.50703
C4# C 0.4989 0.96143 0.70506

data_maleic.15                           P21/c
# Energy   -91.76 kJ/mol
_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                   7.5180
_cell_length_b                   10.2711
_cell_length_c                   6.5331
_cell_angle_alpha                90
_cell_angle_beta                 107.775
_cell_angle_gamma                90
_cell_volume                     480.392
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.51098 0.29362 0.21132
O2 O 1.10191 0.32686 0.20457
O3 O 0.38091 0.48403 0.26194
H1 H 0.28761 0.42985 0.24876
O4 O 0.83708 0.21944 0.18167
H4 H 0.72198 0.23663 0.19018
C1 C 0.52558 0.41213 0.24178
C2 C 0.69102 0.49372 0.26114
H2 H 0.67296 0.58696 0.28769
C3 C 0.85928 0.45664 0.24658
H3 H 0.95374 0.52631 0.26368
C4 C 0.94059 0.32793 0.20893
O1 O 0.48902 0.79362 0.28868
O2 O -0.10191 0.82686 0.29543
O3 O 0.61909 0.98403 0.23806
H1 H 0.71239 0.92985 0.25124
O4 O 0.16292 0.71944 0.31833
H4 H 0.27802 0.73663 0.30982
C1 C 0.47442 0.91213 0.25822
C2 C 0.30898 0.99372 0.23886
H2 H 0.32704 1.08696 0.21231
C3 C 0.14072 0.95664 0.25342
H3 H 0.04626 1.02631 0.23632
C4 C 0.05941 0.82793 0.29107
O1 O 0.48902 0.70638 0.78868
O2 O -0.10191 0.67314 0.79543
O3 O 0.61909 0.51597 0.73806
H1 H 0.71239 0.57015 0.75124
O4 O 0.16292 0.78056 0.81833
H4 H 0.27802 0.76337 0.80982
C1 C 0.47442 0.58787 0.75822
C2 C 0.30898 0.50628 0.73886
H2 H 0.32704 0.41304 0.71231
C3 C 0.14072 0.54336 0.75342
H3 H 0.04626 0.47369 0.73632
C4 C 0.05941 0.67207 0.79107
O1 O 0.51098 0.20638 0.71132
O2 O 1.10191 0.17314 0.70457
O3 O 0.38091 0.01597 0.76194
H1 H 0.28761 0.07015 0.74876
O4 O 0.83708 0.28056 0.68167
H4 H 0.72198 0.26337 0.69018
C1 C 0.52558 0.08787 0.74178
C2 C 0.69102 0.00628 0.76114
H2 H 0.67296 -0.08696 0.78769
C3 C 0.85928 0.04336 0.74658
H3 H 0.95374 -0.02631 0.76368
C4 C 0.94059 0.17207 0.70893

data_maleic.16
# Energy   -91.63 kJ/mol
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   6.54
_cell_length_b                   10.28
_cell_length_c                   7.52
_cell_angle_alpha                90
_cell_angle_beta                 107.83
_cell_angle_gamma                90
_cell_volume                     480.828
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CAR1 C 0.219975 0.337277 0.525446
CAR2 C 0.237817 0.255636 0.690485
CAR3 C 0.224123 0.292792 0.858968
CAR4 C 0.189107 0.421647 0.940951
HPD1 H 0.22643 0.319532 0.287335
HYD2 H 0.262497 0.162297 0.67194
HYD3 H 0.239885 0.223063 0.953083
HPD4 H 0.172023 0.51299 0.722782
OXY1 O 0.191868 0.455907 0.511462
OXY2 O 0.184876 0.422752 1.10231
OXY1 O 0.238603 0.26531 0.380367
OXY2 O 0.163934 0.530233 0.837994
CAR1 C 0.720626 0.659025 0.525571
CAR2 C 0.73935 0.740596 0.690842
CAR3 C 0.727126 0.703314 0.859742
CAR4 C 0.691448 0.574531 0.941561
HPD1 H 0.732334 0.676246 0.288923
HYD2 H 0.764339 0.833903 0.672368
HYD3 H 0.744346 0.772912 0.954252
HPD4 H 0.669021 0.48368 0.721916
OXY1 O 0.687177 0.540905 0.510115
OXY2 O 0.68894 0.573275 1.1034
OXY1 O 0.745075 0.730422 0.382105
OXY2 O 0.66362 0.46619 0.837881
CAR1 C 0.237477 0.837277 0.474766
CAR2 C 0.219635 0.755636 0.309728
CAR3 C 0.233328 0.792792 0.141244
CAR4 C 0.268345 0.921647 0.059262
HPD1 H 0.231022 0.819532 0.712877
HYD2 H 0.194955 0.662297 0.328272
HYD3 H 0.217566 0.723063 0.047129
HPD4 H 0.285429 1.01299 0.27743
OXY1 O 0.265583 0.955907 0.48875
OXY2 O 0.272576 0.922752 -0.102094
OXY1 O 0.218849 0.76531 0.619845
OXY2 O 0.293517 1.03023 0.162219
CAR1 C 0.736826 0.159025 0.474641
CAR2 C 0.718102 0.240596 0.30937
CAR3 C 0.730325 0.203314 0.14047
CAR4 C 0.766004 0.074531 0.058651
HPD1 H 0.725118 0.176246 0.711289
HYD2 H 0.693113 0.333903 0.327843
HYD3 H 0.713105 0.272912 0.04596
HPD4 H 0.78843 -0.01632 0.278296
OXY1 O 0.770275 0.040905 0.490097
OXY2 O 0.768512 0.073275 -0.103185
OXY1 O 0.712377 0.230422 0.618107
OXY2 O 0.793831 -0.03381 0.162331

data_maleic.17                           P21
# Energy   -90.56 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   3.6707
_cell_length_b                   8.6747
_cell_length_c                   7.4911
_cell_angle_alpha                90
_cell_angle_beta                 90.131
_cell_angle_gamma                90
_cell_volume                     238.533
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.88953 0.50406 0.48029
O2 O 0.83791 0.532 -0.11497
O3 O 0.62565 0.70411 0.62245
H1 H 0.69914 0.64774 0.71309
O4 O 0.98595 0.4217 0.1458
H4 H 0.9648 0.44152 0.26344
C1 C 0.72624 0.62809 0.47258
C2 C 0.61554 0.71273 0.31089
H2 H 0.48978 0.81146 0.33519
C3 C 0.66422 0.67168 0.13848
H3 H 0.56924 0.74423 0.04755
C4 C 0.83787 0.53496 0.04811
O1 O 0.11047 0.00406 0.51971
O2 O 0.16209 0.032 1.11497
O3 O 0.37435 0.20411 0.37755
H1 H 0.30086 0.14774 0.28691
O4 O 0.01405 -0.0783 0.8542
H4 H 0.0352 -0.05848 0.73656
C1 C 0.27376 0.12809 0.52742
C2 C 0.38446 0.21273 0.68911
H2 H 0.51022 0.31146 0.66481
C3 C 0.33578 0.17168 0.86152
H3 H 0.43076 0.24423 0.95245
C4 C 0.16213 0.03496 0.95189

data_maleic.18                           Cc
# Energy   -88.96 kJ/mol
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   10.4710
_cell_length_b                   5.3929
_cell_length_c                   8.9693
_cell_angle_alpha                90
_cell_angle_beta                 101.074
_cell_angle_gamma                90
_cell_volume                     497.057
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.75956 0.77593 0.99953
O2 O 0.43687 0.35504 0.7091
O3 O 0.69437 1.11535 1.11148
H1 H 0.77873 1.11874 1.14627
O4 O 0.64481 0.42541 0.81793
H4 H 0.69155 0.53818 0.87973
C1 C 0.6707 0.91372 1.0204
C2 C 0.53103 0.88922 0.95537
H2 H 0.47636 1.02248 0.986
C3 C 0.47106 0.71026 0.86178
H3 H 0.37543 0.72537 0.83014
C4 C 0.51796 0.4826 0.79085
O1 O 0.75956 0.22407 0.49953
O2 O 0.43687 0.64496 0.2091
O3 O 0.69437 -0.11535 0.61148
H1 H 0.77873 -0.11874 0.64627
O4 O 0.64481 0.57459 0.31793
H4 H 0.69155 0.46182 0.37973
C1 C 0.6707 0.08628 0.5204
C2 C 0.53103 0.11078 0.45537
H2 H 0.47636 -0.02248 0.486
C3 C 0.47106 0.28974 0.36178
H3 H 0.37543 0.27463 0.33014
C4 C 0.51796 0.5174 0.29085
O1 O 0.25956 0.27593 0.99953
O2 O -0.06313 -0.14496 0.7091
O3 O 0.19437 0.61535 1.11148
H1 H 0.27873 0.61874 1.14627
O4 O 0.14481 -0.07459 0.81793
H4 H 0.19155 0.03818 0.87973
C1 C 0.1707 0.41372 1.0204
C2 C 0.03103 0.38922 0.95537
H2 H -0.02364 0.52248 0.986
C3 C -0.02894 0.21026 0.86178
H3 H -0.12457 0.22537 0.83014
C4 C 0.01796 -0.0174 0.79085
O1 O 0.25956 0.72407 0.49953
O2 O -0.06313 1.14496 0.2091
O3 O 0.19437 0.38465 0.61148
H1 H 0.27873 0.38126 0.64627
O4 O 0.14481 1.07459 0.31793
H4 H 0.19155 0.96182 0.37973
C1 C 0.1707 0.58628 0.5204
C2 C 0.03103 0.61078 0.45537
H2 H -0.02364 0.47752 0.486
C3 C -0.02894 0.78974 0.36178
H3 H -0.12457 0.77463 0.33014
C4 C 0.01796 1.0174 0.29085

#END
