# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ute Kolb'
_publ_contact_author_email       KOLB@UNI-MAINZ.DE

_publ_section_title              
;
H-bonding schemes of di- and tri-p-benzamides
assessed by a combination of
electron diffraction, X-ray powder diffraction and solid-state NMR
;
loop_
_publ_author_name
'Ute Kolb'
'Anne Bohle'
'Gunther Brunklaus'
'Tatiana Gorelik'
'Andreas Kilbinger'
'Galina Matveeva'
;
T.Schleuss
;
'J.van de Streek'

# Attachment 'OPBA2.cif'

data_291_NS2
_database_code_depnum_ccdc_archive 'CCDC 750010'
_audit_creation_date             2008-04-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   6.1834
_cell_length_b                   13.3369
_cell_length_c                   15.0059
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.0839
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.24240 0.54154 0.54967 0.04472 Uani 1.00
O2 O -0.06036 0.61957 0.51200 0.04547 Uani 1.00
H2 H -0.11556 0.55291 0.50147 0.00000 Uiso 1.00
C1 C 0.14786 0.62079 0.54374 0.03271 Uani 1.00
C2 C 0.23144 0.72214 0.56643 0.03089 Uani 1.00
C3 C 0.44398 0.73339 0.60037 0.03256 Uani 1.00
H3 H 0.55064 0.66788 0.61039 0.00000 Uiso 1.00
C4 C 0.52494 0.82753 0.62220 0.03088 Uani 1.00
H4 H 0.69213 0.83138 0.64868 0.00000 Uiso 1.00
C5 C 0.40145 0.91466 0.61186 0.02999 Uani 1.00
C6 C 0.18858 0.90207 0.57958 0.03452 Uani 1.00
H6 H 0.07626 0.96538 0.57220 0.00000 Uiso 1.00
C7 C 0.10487 0.80863 0.55727 0.03400 Uani 1.00
H7 H -0.06538 0.80612 0.53457 0.00000 Uiso 1.00
N1 N 0.49254 1.00808 0.63529 0.03159 Uani 1.00
H1 H 0.63568 1.00184 0.66948 0.00000 Uiso 1.00
C8 C 0.41269 1.10324 0.61675 0.03400 Uani 1.00
O3 O 0.23578 1.11535 0.57986 0.04860 Uani 1.00
C9 C 0.56273 1.18823 0.64407 0.02885 Uani 1.00
C10 C 0.77373 1.17614 0.67887 0.03314 Uani 1.00
H10 H 0.84652 1.10178 0.68917 0.00000 Uiso 1.00
C11 C 0.90405 1.25759 0.70248 0.03363 Uani 1.00
H11 H 1.06645 1.23927 0.72986 0.00000 Uiso 1.00
C12 C 0.82291 1.35578 0.69071 0.03133 Uani 1.00
C13 C 0.61193 1.36915 0.65473 0.03562 Uani 1.00
H13 H 0.53597 1.44251 0.64290 0.00000 Uiso 1.00
C14 C 0.48685 1.28639 0.63219 0.03576 Uani 1.00
H14 H 0.32328 1.30156 0.60399 0.00000 Uiso 1.00
N2 N 0.94706 1.44374 0.71675 0.03883 Uani 1.00
O4 O 1.12444 1.43219 0.75294 0.06024 Uani 1.00
O5 O 0.86448 1.52549 0.70395 0.05587 Uani 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.04024 0.01696 0.07605 -0.00378 -0.01041 0.00378
O2 0.02972 0.02294 0.08322 0.00584 -0.00531 -0.00156
C1 0.03244 0.02270 0.04271 0.00159 -0.00268 0.00398
C2 0.03416 0.01836 0.04026 -0.00025 0.00298 0.00031
C3 0.03430 0.01770 0.04562 0.00053 0.00070 0.00301
C4 0.02776 0.02073 0.04410 0.00001 0.00068 0.00404
C5 0.03280 0.02272 0.03427 0.00235 -0.00122 0.00044
C6 0.03725 0.01855 0.04731 -0.00079 -0.00478 -0.00316
C7 0.03009 0.02486 0.04631 0.00065 -0.00861 -0.00294
N1 0.02935 0.02014 0.04526 0.00403 0.00105 0.00008
C8 0.03435 0.02320 0.04466 0.00326 0.00421 0.00323
O3 0.02962 0.02704 0.08939 -0.00080 0.00562 0.00750
C9 0.02861 0.02277 0.03541 0.00268 0.00436 0.00049
C10 0.03401 0.01925 0.04590 -0.00260 -0.00213 -0.00173
C11 0.02860 0.02904 0.04290 0.00222 -0.00341 -0.00120
C12 0.03380 0.02068 0.03940 0.00529 -0.00013 0.00300
C13 0.03884 0.01734 0.05088 -0.00328 0.00445 -0.00041
C14 0.03518 0.02227 0.04984 -0.00220 0.00153 0.00251
N2 0.04354 0.02405 0.04885 0.00715 0.00085 0.00096
O4 0.04896 0.03884 0.09151 0.01157 -0.01677 -0.00683
O5 0.06201 0.01769 0.08760 0.00606 -0.00153 0.00245
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.209 .
O2 H2 0.963 .
O2 C1 1.357 .
C1 C2 1.482 .
C2 C3 1.400 .
C2 C7 1.398 .
C3 H3 1.102 .
C3 C4 1.386 .
C4 H4 1.095 .
C4 C5 1.396 .
C5 C6 1.396 .
C5 N1 1.407 .
C6 H6 1.096 .
C6 C7 1.386 .
C7 H7 1.095 .
N1 H1 1.010 .
N1 C8 1.386 .
C8 O3 1.219 .
C8 C9 1.512 .
C9 C10 1.397 .
C9 C14 1.400 .
C10 H10 1.098 .
C10 C11 1.391 .
C11 H11 1.099 .
C11 C12 1.411 .
C12 C13 1.405 .
C12 N2 1.448 .
C13 H13 1.097 .
C13 C14 1.383 .
C14 H14 1.101 .
N2 O4 1.216 .
N2 O5 1.216 .

# Attachment 'OPBA3.cif'

data_292_NS3
_database_code_depnum_ccdc_archive 'CCDC 750011'
_audit_creation_date             2008-04-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   14.6304
_cell_length_b                   9.8910
_cell_length_c                   12.7223
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.5725
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.30434 0.01344 0.14574 0.03445 Uiso 1.00
C2 C 0.24737 -0.07265 0.18426 0.03445 Uiso 1.00
H3 H 0.36130 0.05710 0.19860 0.04131 Uiso 1.00
C4 C 0.28649 0.04223 0.03703 0.03445 Uiso 1.00
C5 C 0.26910 -0.09957 0.29896 0.03445 Uiso 1.00
C6 C 0.16676 -0.13303 0.10552 0.03445 Uiso 1.00
H7 H 0.33220 0.10570 0.01610 0.04131 Uiso 1.00
C8 C 0.21006 -0.01342 -0.04058 0.03445 Uiso 1.00
N9 N 0.32288 -0.00512 0.37224 0.03445 Uiso 1.00
O10 O 0.23940 -0.21450 0.33060 0.03445 Uiso 1.00
C11 C 0.15047 -0.10171 -0.00410 0.03445 Uiso 1.00
H12 H 0.11940 -0.19910 0.12680 0.04131 Uiso 1.00
N13 N 0.18666 0.00720 -0.15050 0.03445 Uiso 1.00
C14 C 0.35398 -0.01751 0.48526 0.03445 Uiso 1.00
H15 H 0.31270 0.08730 0.34560 0.04131 Uiso 1.00
H16 H 0.09290 -0.14540 -0.05830 0.04131 Uiso 1.00
H17 H 0.17070 -0.07570 -0.19280 0.04131 Uiso 1.00
C18 C 0.20640 0.11240 -0.20972 0.03445 Uiso 1.00
C19 C 0.37608 0.10432 0.54242 0.03445 Uiso 1.00
C20 C 0.36564 -0.13726 0.55143 0.03445 Uiso 1.00
O21 O 0.22800 0.23090 -0.16800 0.03445 Uiso 1.00
C22 C 0.16678 0.10618 -0.32766 0.03445 Uiso 1.00
C23 C 0.40766 0.10785 0.65640 0.03445 Uiso 1.00
H24 H 0.36860 0.19330 0.50010 0.04131 Uiso 1.00
H25 H 0.35160 -0.23010 0.51790 0.04131 Uiso 1.00
C26 C 0.39738 -0.13105 0.66531 0.03445 Uiso 1.00
C27 C 0.13250 0.22425 -0.38820 0.03445 Uiso 1.00
C28 C 0.16026 -0.01613 -0.38721 0.03445 Uiso 1.00
C29 C 0.41905 -0.00967 0.72098 0.03445 Uiso 1.00
H30 H 0.42230 0.19970 0.69210 0.04131 Uiso 1.00
H31 H 0.40460 -0.21750 0.70810 0.04131 Uiso 1.00
H32 H 0.13610 0.31460 -0.35090 0.04131 Uiso 1.00
C33 C 0.09393 0.22158 -0.49889 0.03445 Uiso 1.00
C34 C 0.12064 -0.01881 -0.50118 0.03445 Uiso 1.00
H35 H 0.18460 -0.10420 -0.34730 0.04131 Uiso 1.00
C36 C 0.45136 -0.00549 0.83732 0.03445 Uiso 1.00
H37 H 0.07190 0.31100 -0.53360 0.04131 Uiso 1.00
C38 C 0.08623 0.09962 -0.56060 0.03445 Uiso 1.00
H39 H 0.11660 -0.10790 -0.54140 0.04131 Uiso 1.00
O40 O 0.46960 -0.11910 0.89475 0.03445 Uiso 1.00
O41 O 0.46760 0.10290 0.89050 0.03445 Uiso 1.00
N42 N 0.04688 0.09463 -0.67589 0.03445 Uiso 1.00
H43 H 0.48040 -0.11660 0.97380 0.04131 Uiso 1.00
O44 O 0.05172 -0.01160 -0.72980 0.03445 Uiso 1.00
O45 O -0.00880 0.18670 -0.72360 0.03445 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381 .
C1 H3 0.997 .
C1 C4 1.358 .
C2 C5 1.422 .
C2 C6 1.427 .
C4 H7 1.010 .
C4 C8 1.364 .
C5 N9 1.385 .
C5 O10 1.322 .
C6 C11 1.377 .
C6 H12 1.046 .
C8 C11 1.408 .
C8 N13 1.351 .
N9 C14 1.376 .
N9 H15 0.971 .
C11 H16 1.010 .
N13 H17 0.970 .
N13 C18 1.366 .
C14 C19 1.394 .
C14 C20 1.433 .
C18 O21 1.286 .
C18 C22 1.437 .
C19 C23 1.383 .
C19 H24 1.020 .
C20 H25 1.007 .
C20 C26 1.383 .
C22 C27 1.405 .
C22 C28 1.415 .
C23 C29 1.404 .
C23 H30 1.009 .
C26 C29 1.381 .
C26 H31 1.002 .
C27 H32 1.006 .
C27 C33 1.350 .
C28 C34 1.390 .
C28 H35 1.017 .
C29 C36 1.412 .
C33 H37 0.998 .
C33 C38 1.425 .
C34 C38 1.403 .
C34 H39 1.012 .
C36 O40 1.323 .
C36 O41 1.252 .
C38 N42 1.405 .
O40 H43 0.970 .
N42 O44 1.268 .
N42 O45 1.250 .