# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-5-xylenol-Spironolactone
_database_code_depnum_ccdc_archive 'CCDC 1517122'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_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,1/2+y,-z
2 x,y,z
_cell_length_a                   24.79710(62)
_cell_length_b                   10.20798(25)
_cell_length_c                   6.30687(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.5380(17)
_cell_angle_gamma                90
_cell_volume                     1474.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C8 C 0.3307991 -0.05977026 -0.2833597
C7 C 0.3320747 0.0835952 -0.3680871
C9 C 0.3813311 -0.1393926 -0.2990725
C14 C 0.2741459 -0.1266788 -0.405922
H9 H 0.3328264 -0.06367653 -0.1252658
C6 C 0.390068 0.1447765 -0.2447218
S1 S 0.3128372 0.08835763 -0.6776529
H8 H 0.3072715 0.1342579 -0.3464878
C10 C 0.4422565 -0.07656924 -0.1679895
C11 C 0.3787591 -0.2832579 -0.233203
H10 H 0.3747254 -0.143317 -0.4624236
C13 C 0.2705791 -0.2673072 -0.3229043
C15 C 0.2163956 -0.06647291 -0.4151388
H15 H 0.2704783 -0.1251108 -0.5631263
C5 C 0.4403069 0.06459612 -0.2513744
H6 H 0.3880886 0.1470516 -0.09121838
H7 H 0.3906471 0.2311166 -0.3176499
C23 C 0.2648238 0.2218586 -0.7514145
C1 C 0.4875963 -0.1545575 -0.2311703
C19 C 0.4587728 -0.07713498 0.08900494
C12 C 0.3188722 -0.3457391 -0.3544572
H11 H 0.4094496 -0.3446206 -0.2530623
H12 H 0.3888423 -0.2886206 -0.06631144
C17 C 0.2077114 -0.3021064 -0.4707895
C18 C 0.2786091 -0.2718649 -0.06810876
C16 C 0.174347 -0.176161 -0.4599071
H16 H 0.2271459 -0.01906652 -0.2652214
H17 H 0.2114088 0.01620142 -0.5185498
C4 C 0.480693 0.1161011 -0.3176737
C24 C 0.2455313 0.2583929 -0.9987205
O3 O 0.2492867 0.2786904 -0.6215674
C2 C 0.544609 -0.07592339 -0.1810694
H1 H 0.4700355 -0.1768735 -0.4085015
H2 H 0.4940048 -0.2474988 -0.1611708
H23 H 0.4342391 -0.0315501 0.1499559
H24 H 0.4964444 -0.0329747 0.17541
H25 H 0.4733775 -0.1569089 0.1797164
H13 H 0.3108034 -0.3619036 -0.502543
H14 H 0.3196838 -0.4352565 -0.2880685
C20 C 0.1969471 -0.3463052 -0.7169011
O2 O 0.1875064 -0.4135976 -0.3731034
H20 H 0.2750926 -0.3577992 -0.001854486
H21 H 0.3190924 -0.2403772 0.02464538
H22 H 0.2542764 -0.2233123 -0.0366608
H18 H 0.1709359 -0.1842539 -0.3256692
H19 H 0.1440007 -0.1625731 -0.5775882
C3 C 0.5331056 0.04739385 -0.2989405
H5 H 0.4706543 0.1948144 -0.3734144
H30 H 0.2181902 0.2192589 -1.054745
H31 H 0.268982 0.2318443 -1.057655
H32 H 0.2371682 0.3357886 -1.024062
H3 H 0.5615983 -0.08024481 -0.008856896
H4 H 0.5694304 -0.1251735 -0.2145118
C21 C 0.1774633 -0.4826229 -0.7285041
H26 H 0.1758741 -0.2961198 -0.7991842
H27 H 0.2230007 -0.3304355 -0.7631188
C22 C 0.172206 -0.5142582 -0.5107004
O4 O 0.5683231 0.09796609 -0.3750286
H28 H 0.1451886 -0.4952206 -0.850247
H29 H 0.2094387 -0.5334638 -0.7393516
O1 O 0.1552462 -0.6133612 -0.4567924
C100 C 0.08219329 0.1036163 0.1923984
C101 C 0.06906081 -0.005162073 0.0509711
C105 C 0.04910388 0.1365575 0.3190054
O100 O 0.1300832 0.1810592 0.2035424
C102 C 0.02031235 -0.08064334 0.04105857
C107 C 0.1057584 -0.0411991 -0.08340381
C104 C -0.0001926289 0.06210744 0.3059356
H105 H 0.06098035 0.2213011 0.4325129
H100 H 0.1411191 0.2593749 0.3045399
C103 C -0.01351941 -0.04810305 0.1647214
H102 H 0.007796318 -0.1625875 -0.07859937
H111 H 0.1267263 0.03228473 -0.1511462
H109 H 0.1372804 -0.1156147 0.01106279
H110 H 0.07848412 -0.09728761 -0.2329741
C106 C -0.03715508 0.09915693 0.4377084
H103 H -0.05048449 -0.1094574 0.153003
H106 H -0.06330386 0.01665207 0.4527689
H108 H -0.06866212 0.1763641 0.3569933
H107 H -0.009403287 0.1353389 0.6069108
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ttnt0230395s6
_database_code_depnum_ccdc_archive 'CCDC 1517121'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_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                   13.10068(14)
_cell_length_b                   8.65708(10)
_cell_length_c                   11.62420(15)
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.9448(8)
_cell_angle_gamma                90.00000
_cell_volume                     1302.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.1369(5) -0.1839(6) 0.8599(5)
C2 C 0.1672(6) 0.2384(10) 0.6361(7)
C3 C 0.15864 0.35847 0.73735
C4 C 0.14640 0.32649 0.95701
C5 C 0.13824 0.21479 1.04079
C6 C 0.12889 0.05952 1.01116
C7 C 0.12662 0.01077 0.89589
C8 C 0.13494 0.12178 0.81613
C9 C 0.14567 0.27807 0.84359
C10 C 0.3555(6) 0.1966(9) 0.7090(7)
C11 C -0.1016(6) 0.2570(10) 0.4910(7)
C12 C 0.1337(6) 0.5343(9) 1.0948(7)
C13 C 0.0859(7) 0.256(3) 0.5326(11)
C14 C 0.1053(8) 0.337(3) 0.4407(9)
C15 C 0.2071(7) 0.389(3) 0.4261(12)
C16 C 0.2867(6) 0.3517(9) 0.5272(7)
C17 C 0.2737(6) 0.2129(9) 0.6015(7)
C18 C 0.0948(7) -0.0212(9) 1.1952(7)
O19 O 0.1341(9) 0.1012(11) 0.6950(7)
O20 O 0.1417(9) 0.4803(10) 0.9790(8)
O21 O 0.1580(8) 0.4975(10) 0.7208(11)
O22 O 0.1250(9) -0.0603(11) 1.0849(8)
O23 O 0.2132(8) 0.4686(16) 0.3397(9)
O24 O -0.0047(5) 0.2254(19) 0.5665(9)
H25 H 0.139187 0.249449 1.13101
H26 H 0.336848 0.0982701 0.760346
H27 H 0.430729 0.178535 0.68242
H28 H 0.357491 0.301324 0.761203
H29 H -0.104891 0.191039 0.410736
H30 H -0.165845 0.223826 0.534974
H31 H -0.106708 0.379825 0.470689
H32 H 0.200611 0.49516 1.15529
H33 H 0.1309 0.660019 1.09505
H34 H 0.0635565 0.488443 1.12139
H35 H 0.041479 0.385694 0.380394
H36 H 0.283732 0.45591 0.579048
H37 H 0.361315 0.3448 0.497268
H38 H 0.272376 0.10866 0.54885
H39 H 0.0178778 0.0297834 1.18071
H40 H 0.0940883 -0.125165 1.24781
H41 H 0.149591 0.0613573 1.24051
C42 C 0.38321 -0.20732 0.36031
C43 C 0.44015 0.04944 0.23311
C44 C 0.43316 -0.08200 0.41983
C45 C 0.36122 -0.20711 0.23924
C46 C 0.38946 -0.07980 0.17619
C47 C 0.46124 0.04509 0.35641
H48 H 0.450247 -0.0826065 0.514555
H49 H 0.322174 -0.305516 0.193463
H50 H 0.371906 -0.0807896 0.0814942
H51 H 0.500225 0.142806 0.403203
O52 O 0.3444(8) -0.3253(10) 0.4178(8)
H53 H 0.31468 -0.40713 0.36463
C54 C 0.4724(6) 0.1892(9) 0.1653(7)
C55 C 0.4290(6) 0.3433(9) 0.2011(7)
H56 H 0.456257 0.364333 0.293114
H57 H 0.455003 0.436306 0.149614
H58 H 0.344907 0.338738 0.186005
C59 C 0.4387(6) 0.1780(9) 0.0353(7)
H60 H 0.354811 0.169758 0.0165579
H61 H 0.464135 0.280467 -0.00662511
H62 H 0.472852 0.0756975 0.00221868
C63 C 0.5877(6) 0.2019(9) 0.1904(7)
H64 H 0.622199 0.0965822 0.162542
H65 H 0.612764 0.300165 0.143388
H66 H 0.611999 0.21819 0.283527
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Phenol-Spironolactone
_database_code_depnum_ccdc_archive 'CCDC 1517123'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,1/2+y,1/2-z
2 1/2-x,-y,1/2+z
3 x,y,z
4 1/2+x,1/2-y,-z
_cell_length_a                   18.59135(38)
_cell_length_b                   22.64337(52)
_cell_length_c                   6.47024(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2723.78
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2641306 0.7205153 0.7791752
O1 O 0.3614003 1.038012 0.08481629
O2 O 0.3662369 0.9429628 0.1571908
O3 O 0.1579743 0.6625869 0.6066818
O4 O 0.4978058 0.5471436 1.022193
C1 C 0.5282486 0.6728415 0.6958377
C2 C 0.5495206 0.6098818 0.7675164
C3 C 0.4882308 0.5817485 0.8845678
C4 C 0.4163171 0.5938734 0.8014762
C5 C 0.4043717 0.6309353 0.6451236
C6 C 0.3320528 0.6339921 0.5378971
C7 C 0.3007335 0.6960721 0.5315289
C8 C 0.3564976 0.7406174 0.439551
C9 C 0.4281207 0.73658 0.5537966
C10 C 0.4616214 0.6708006 0.555061
C11 C 0.4846796 0.7820055 0.4778434
C12 C 0.4538267 0.845547 0.4556931
C13 C 0.3855125 0.8451658 0.3270524
C14 C 0.3309102 0.8039564 0.4321315
C15 C 0.2606065 0.8153481 0.3178162
C16 C 0.2642152 0.8826307 0.2569965
C17 C 0.3411265 0.9033175 0.317908
C18 C 0.4027327 0.8273185 0.0967942
C19 C 0.4798281 0.6505126 0.3386188
C20 C 0.3420333 0.9430569 0.5158348
C21 C 0.3283364 1.004141 0.425529
C22 C 0.3527454 1.000503 0.2079479
C23 C 0.1762489 0.6903923 0.7569983
C24 C 0.129773 0.7003916 0.9394109
H1 H 0.5163064 0.6998172 0.830856
H2 H 0.5729387 0.6922756 0.6109668
H3 H 0.5740912 0.5935565 0.6535551
H4 H 0.5843961 0.6248246 0.8565007
H5 H 0.3743396 0.5555791 0.7845464
H6 H 0.3390573 0.6189786 0.3652818
H7 H 0.2955368 0.601055 0.615614
H8 H 0.2613765 0.7090978 0.4303611
H9 H 0.3602747 0.7152331 0.2938581
H10 H 0.4372785 0.7416152 0.6839658
H11 H 0.524213 0.7858022 0.5904687
H12 H 0.4919756 0.7728055 0.331328
H13 H 0.4386134 0.8598813 0.6065229
H14 H 0.4943375 0.8633168 0.3642193
H15 H 0.3171103 0.8250314 0.5885175
H16 H 0.2568694 0.7877498 0.1804284
H17 H 0.214676 0.8068087 0.4178611
H18 H 0.2556249 0.888105 0.0916432
H19 H 0.2238267 0.9077121 0.3415825
H20 H 0.4415845 0.8581957 0.03211667
H21 H 0.425039 0.7828647 0.09339245
H22 H 0.3534803 0.8285714 0.005859876
H23 H 0.4312703 0.6503085 0.244546
H24 H 0.5022556 0.6061256 0.3445826
H25 H 0.5190941 0.6805023 0.2708959
H26 H 0.3105596 0.9341149 0.6266607
H27 H 0.3949776 0.9462116 0.5458626
H28 H 0.2720088 1.018054 0.4280491
H29 H 0.3537109 1.044468 0.4886047
H30 H 0.1235046 0.7476553 0.9648391
H31 H 0.1543847 0.6803289 1.07501
H32 H 0.077243 0.6805658 0.9125757
O5 O 0.3634665 0.5063591 0.1822311
C25 C 0.3721865 0.4796502 0.3688908
C26 C 0.4422023 0.4715008 0.4364486
C27 C 0.454722 0.4444549 0.6219283
C28 C 0.4002393 0.4260071 0.7413553
C29 C 0.3302462 0.4338443 0.6781126
C30 C 0.3154245 0.4607172 0.4873728
H33 H 0.4061439 0.5213231 0.1056037
H34 H 0.4819381 0.48332 0.351119
H35 H 0.5030579 0.43873 0.6699244
H36 H 0.4096372 0.4082522 0.8733085
H37 H 0.2912343 0.4202485 0.7628006
H38 H 0.2668812 0.4651212 0.4392761

#END
_chemical_name_common            'Spironolactone-phenol cocrystal'
_chemical_formula_moiety         'C24 H32 O4 S,C6 H6 O'
_chemical_formula_sum            'C30 H38 O5 S'
