# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
W.Jones
;
Department of Chemistry
University of Cambridge
Lensfield road
Cambridge, CB2 1EW, UK
;
A.Delori
;Department of Chemistry
University of Cambridge
Lensfield road
Cambridge, CB2 1EW, UK
;
_publ_contact_author_address     
;
Department of Chemistry
University of Cambridge
Lensfield road
Cambridge, CB2 1EW, UK
;
_publ_contact_author_email       wj10@cam.ac.uk
_publ_contact_author_phone       '0044 1223 336468'
#TrackingRef '- crystal structure_final.CIF'

_publ_contact_author_name        'Jones, William'
_publ_section_title              
;
A hydrogen bonded co-crystal with an unusual
interweaving between the adjacent helices
;

data_wj1040
_database_code_depnum_ccdc_archive 'CCDC 824448'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Trimethoprim+2-aminoterephthalic acid'
_chemical_name_common            'Trimethoprim+2-aminoterephthalic acid'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H18 N4 O3), C8 H7 N1 O4'
_chemical_formula_sum            'C36 H43 N9 O10'
_chemical_formula_weight         761.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'

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                   9.19770(10)
_cell_length_b                   8.25530(10)
_cell_length_c                   23.7783(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1930(10)
_cell_angle_gamma                90.00
_cell_volume                     1794.94(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    19376
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      29.13

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   
'multi-scan from symmetry-related measurements Sortav (Blessing 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            19626
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         29.12
_reflns_number_total             4783
_reflns_number_gt                3511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+1.0554P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.98066(19) 0.1151(2) 0.04210(8) 0.0379(4) Uani 0.50 1 d P . 1
C1' C 0.98066(19) 0.1151(2) 0.04210(8) 0.0379(4) Uani 0.50 1 d P . 2
H1' H 0.9690 0.1932 0.0706 0.045 Uiso 0.50 1 calc PR . 2
C2 C 0.30988(18) 0.1622(2) 0.49155(7) 0.0318(4) Uani 1 1 d . . .
C3 C 0.88448(19) -0.0410(3) -0.03850(8) 0.0399(5) Uani 1 1 d . . .
H3D H 0.8045 -0.0692 -0.0654 0.048 Uiso 1 1 calc R . .
C4 C 0.09048(17) 0.1461(2) 0.43538(7) 0.0297(4) Uani 1 1 d . . .
C5 C 0.14527(17) 0.2475(2) 0.39381(7) 0.0283(4) Uani 1 1 d . . .
C6 C 0.28445(17) 0.3016(2) 0.40668(7) 0.0300(4) Uani 1 1 d . . .
H6A H 0.3247 0.3714 0.3806 0.036 Uiso 1 1 calc R . .
C7 C 0.05056(18) 0.2896(2) 0.34010(7) 0.0338(4) Uani 1 1 d . . .
H9A H -0.0325 0.3562 0.3500 0.041 Uiso 1 1 calc R . .
H9B H 0.0096 0.1881 0.3228 0.041 Uiso 1 1 calc R . .
C8 C 0.12697(18) 0.3799(2) 0.29659(7) 0.0336(4) Uani 1 1 d . . .
C9 C 0.1744(2) 0.2988(3) 0.25081(7) 0.0389(4) Uani 1 1 d . . .
H15A H 0.1627 0.1848 0.2474 0.047 Uiso 1 1 calc R . .
C10 C 0.2393(2) 0.3855(3) 0.20969(8) 0.0428(5) Uani 1 1 d . . .
C11 C 0.25302(19) 0.5528(3) 0.21376(8) 0.0418(5) Uani 1 1 d . . .
C12 C 0.2124(2) 0.6327(3) 0.26140(8) 0.0399(4) Uani 1 1 d . . .
C13 C 0.14918(19) 0.5462(2) 0.30255(8) 0.0367(4) Uani 1 1 d . . .
H11A H 0.1210 0.6006 0.3349 0.044 Uiso 1 1 calc R . .
C14 C 0.3405(3) 0.1547(4) 0.16903(10) 0.0708(8) Uani 1 1 d . . .
H1A H 0.3719 0.1174 0.1331 0.106 Uiso 1 1 calc R . .
H1B H 0.2626 0.0838 0.1798 0.106 Uiso 1 1 calc R . .
H1C H 0.4236 0.1517 0.1985 0.106 Uiso 1 1 calc R . .
C15 C 0.4413(3) 0.6925(5) 0.17293(11) 0.0828(10) Uani 1 1 d . . .
H2A H 0.4590 0.7526 0.1388 0.124 Uiso 1 1 calc R . .
H2B H 0.5066 0.5985 0.1773 0.124 Uiso 1 1 calc R . .
H2C H 0.4602 0.7631 0.2060 0.124 Uiso 1 1 calc R . .
C16 C 0.2125(3) 0.8752(3) 0.31542(10) 0.0597(6) Uani 1 1 d . . .
H3A H 0.2329 0.9912 0.3125 0.090 Uiso 1 1 calc R . .
H3B H 0.2774 0.8284 0.3466 0.090 Uiso 1 1 calc R . .
H3C H 0.1105 0.8599 0.3227 0.090 Uiso 1 1 calc R . .
C17 C 0.86270(18) 0.0719(2) 0.00270(8) 0.0364(4) Uani 1 1 d . . .
C18 C 0.7138(2) 0.1465(3) 0.00429(9) 0.0420(5) Uani 1 1 d . . .
N1 N 0.36861(15) 0.26083(19) 0.45497(6) 0.0318(3) Uani 1 1 d . . .
N2 N -0.04597(16) 0.0897(2) 0.42779(6) 0.0384(4) Uani 1 1 d . . .
H5A H -0.0787 0.0267 0.4535 0.046 Uiso 1 1 calc R . .
H5B H -0.1034 0.1155 0.3971 0.046 Uiso 1 1 calc R . .
N3 N 0.17358(15) 0.10295(19) 0.48314(6) 0.0329(3) Uani 1 1 d . . .
N4 N 0.39365(17) 0.1244(2) 0.53936(6) 0.0434(4) Uani 1 1 d . . .
H4A H 0.3590 0.0616 0.5647 0.052 Uiso 1 1 calc R . .
H4B H 0.4833 0.1625 0.5455 0.052 Uiso 1 1 calc R . .
N5 N 0.9733(3) 0.2171(4) 0.07995(13) 0.0383(7) Uani 0.50 1 d P A 1
H1D H 1.0514 0.2402 0.1033 0.046 Uiso 0.50 1 calc PR A 1
H1E H 0.8899 0.2663 0.0835 0.046 Uiso 0.50 1 calc PR A 1
O1 O 0.62436(15) 0.1191(3) -0.04017(6) 0.0616(5) Uani 1 1 d . . .
H1W H 0.5447 0.1662 -0.0371 0.147(16) Uiso 1 1 calc R . .
O2 O 0.68309(16) 0.2250(2) 0.04552(7) 0.0572(4) Uani 1 1 d . . .
O3 O 0.29446(15) 0.6397(2) 0.16819(6) 0.0543(4) Uani 1 1 d . . .
O4 O 0.23661(17) 0.79650(19) 0.26373(6) 0.0532(4) Uani 1 1 d . . .
O5 O 0.28742(18) 0.3149(2) 0.16275(6) 0.0583(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0292(8) 0.0426(10) 0.0405(10) 0.0107(8) -0.0030(7) -0.0032(8)
C1' 0.0292(8) 0.0426(10) 0.0405(10) 0.0107(8) -0.0030(7) -0.0032(8)
C2 0.0256(8) 0.0429(10) 0.0270(8) -0.0028(7) 0.0037(6) 0.0019(7)
C3 0.0263(8) 0.0503(11) 0.0405(10) 0.0142(9) -0.0081(7) -0.0055(8)
C4 0.0251(7) 0.0385(9) 0.0258(8) -0.0055(7) 0.0041(6) -0.0024(7)
C5 0.0243(7) 0.0370(9) 0.0238(7) -0.0034(6) 0.0038(6) -0.0005(7)
C6 0.0239(7) 0.0413(10) 0.0254(8) -0.0008(7) 0.0050(6) -0.0011(7)
C7 0.0253(8) 0.0474(11) 0.0280(8) 0.0015(7) -0.0008(6) -0.0043(7)
C8 0.0241(8) 0.0496(11) 0.0261(8) 0.0049(7) -0.0021(6) -0.0002(7)
C9 0.0361(9) 0.0498(11) 0.0302(9) 0.0033(8) 0.0009(7) 0.0010(8)
C10 0.0307(9) 0.0710(14) 0.0266(9) 0.0040(9) 0.0019(7) 0.0037(9)
C11 0.0268(8) 0.0665(14) 0.0314(9) 0.0154(9) -0.0004(7) -0.0024(9)
C12 0.0304(9) 0.0516(12) 0.0362(9) 0.0119(8) -0.0031(7) -0.0032(8)
C13 0.0294(8) 0.0493(11) 0.0308(9) 0.0055(8) 0.0001(7) -0.0012(8)
C14 0.0797(18) 0.096(2) 0.0353(11) -0.0144(13) 0.0008(11) 0.0203(16)
C15 0.0384(12) 0.153(3) 0.0567(15) 0.0382(18) 0.0016(10) -0.0252(15)
C16 0.0739(16) 0.0494(13) 0.0528(13) 0.0044(10) -0.0067(12) -0.0121(12)
C17 0.0245(8) 0.0424(10) 0.0409(10) 0.0167(8) -0.0030(7) -0.0018(7)
C18 0.0269(8) 0.0508(12) 0.0467(11) 0.0177(9) -0.0035(8) -0.0010(8)
N1 0.0228(6) 0.0457(9) 0.0266(7) -0.0010(6) 0.0020(5) -0.0021(6)
N2 0.0304(7) 0.0549(10) 0.0293(7) 0.0049(7) 0.0007(6) -0.0133(7)
N3 0.0279(7) 0.0439(9) 0.0269(7) -0.0003(6) 0.0023(5) -0.0034(6)
N4 0.0321(8) 0.0657(11) 0.0313(8) 0.0094(8) -0.0022(6) -0.0048(8)
N5 0.0289(14) 0.0470(19) 0.0383(16) -0.0123(14) -0.0002(12) 0.0068(13)
O1 0.0261(7) 0.1159(15) 0.0413(8) 0.0067(9) -0.0033(6) 0.0178(8)
O2 0.0370(8) 0.0601(10) 0.0706(11) -0.0124(8) -0.0123(7) 0.0127(7)
O3 0.0323(7) 0.0922(12) 0.0374(7) 0.0245(8) -0.0012(6) -0.0108(7)
O4 0.0564(9) 0.0535(9) 0.0487(9) 0.0144(7) 0.0005(7) -0.0103(7)
O5 0.0595(10) 0.0860(12) 0.0315(7) 0.0007(7) 0.0141(7) 0.0113(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N5 1.239(4) . ?
C1 C3 1.394(3) 3_755 ?
C1 C17 1.401(2) . ?
C2 N4 1.340(2) . ?
C2 N3 1.341(2) . ?
C2 N1 1.346(2) . ?
C3 C17 1.382(3) . ?
C3 C1' 1.394(3) 3_755 ?
C3 C1 1.394(3) 3_755 ?
C3 H3D 0.9500 . ?
C4 N2 1.332(2) . ?
C4 N3 1.347(2) . ?
C4 C5 1.428(2) . ?
C5 C6 1.359(2) . ?
C5 C7 1.507(2) . ?
C6 N1 1.356(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.509(2) . ?
C7 H9A 0.9900 . ?
C7 H9B 0.9900 . ?
C8 C9 1.387(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.397(3) . ?
C9 H15A 0.9500 . ?
C10 O5 1.374(2) . ?
C10 C11 1.389(3) . ?
C11 O3 1.387(2) . ?
C11 C12 1.396(3) . ?
C12 O4 1.371(3) . ?
C12 C13 1.389(3) . ?
C13 H11A 0.9500 . ?
C14 O5 1.412(3) . ?
C14 H1A 0.9800 . ?
C14 H1B 0.9800 . ?
C14 H1C 0.9800 . ?
C15 O3 1.412(3) . ?
C15 H2A 0.9800 . ?
C15 H2B 0.9800 . ?
C15 H2C 0.9800 . ?
C16 O4 1.429(3) . ?
C16 H3A 0.9800 . ?
C16 H3B 0.9800 . ?
C16 H3C 0.9800 . ?
C17 C18 1.506(3) . ?
C18 O2 1.233(3) . ?
C18 O1 1.287(2) . ?
N2 H5A 0.8800 . ?
N2 H5B 0.8800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H1D 0.8800 . ?
N5 H1E 0.8800 . ?
O1 H1W 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 C1 C3 117.5(2) . 3_755 ?
N5 C1 C17 124.0(2) . . ?
C3 C1 C17 118.50(19) 3_755 . ?
N4 C2 N3 118.99(16) . . ?
N4 C2 N1 117.07(15) . . ?
N3 C2 N1 123.94(15) . . ?
C17 C3 C1' 122.50(16) . 3_755 ?
C17 C3 C1 122.50(16) . 3_755 ?
C17 C3 H3D 118.8 . . ?
C1' C3 H3D 118.8 3_755 . ?
C1 C3 H3D 118.8 3_755 . ?
N2 C4 N3 117.54(16) . . ?
N2 C4 C5 120.57(15) . . ?
N3 C4 C5 121.89(15) . . ?
C6 C5 C4 115.53(15) . . ?
C6 C5 C7 124.02(15) . . ?
C4 C5 C7 120.45(14) . . ?
N1 C6 C5 123.13(16) . . ?
N1 C6 H6A 118.4 . . ?
C5 C6 H6A 118.4 . . ?
C5 C7 C8 115.18(14) . . ?
C5 C7 H9A 108.5 . . ?
C8 C7 H9A 108.5 . . ?
C5 C7 H9B 108.5 . . ?
C8 C7 H9B 108.5 . . ?
H9A C7 H9B 107.5 . . ?
C9 C8 C13 119.99(17) . . ?
C9 C8 C7 120.59(18) . . ?
C13 C8 C7 119.42(17) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H15A 120.1 . . ?
C10 C9 H15A 120.1 . . ?
O5 C10 C11 116.35(18) . . ?
O5 C10 C9 123.4(2) . . ?
C11 C10 C9 120.18(19) . . ?
O3 C11 C10 119.34(19) . . ?
O3 C11 C12 120.7(2) . . ?
C10 C11 C12 119.74(17) . . ?
O4 C12 C13 123.89(19) . . ?
O4 C12 C11 116.25(17) . . ?
C13 C12 C11 119.85(19) . . ?
C12 C13 C8 120.22(18) . . ?
C12 C13 H11A 119.9 . . ?
C8 C13 H11A 119.9 . . ?
O5 C14 H1A 109.5 . . ?
O5 C14 H1B 109.5 . . ?
H1A C14 H1B 109.5 . . ?
O5 C14 H1C 109.5 . . ?
H1A C14 H1C 109.5 . . ?
H1B C14 H1C 109.5 . . ?
O3 C15 H2A 109.5 . . ?
O3 C15 H2B 109.5 . . ?
H2A C15 H2B 109.5 . . ?
O3 C15 H2C 109.5 . . ?
H2A C15 H2C 109.5 . . ?
H2B C15 H2C 109.5 . . ?
O4 C16 H3A 109.5 . . ?
O4 C16 H3B 109.5 . . ?
H3A C16 H3B 109.5 . . ?
O4 C16 H3C 109.5 . . ?
H3A C16 H3C 109.5 . . ?
H3B C16 H3C 109.5 . . ?
C3 C17 C1 119.00(17) . . ?
C3 C17 C18 119.69(16) . . ?
C1 C17 C18 121.32(19) . . ?
O2 C18 O1 124.32(18) . . ?
O2 C18 C17 121.46(17) . . ?
O1 C18 C17 114.2(2) . . ?
C2 N1 C6 117.72(14) . . ?
C4 N2 H5A 120.0 . . ?
C4 N2 H5B 120.0 . . ?
H5A N2 H5B 120.0 . . ?
C2 N3 C4 117.76(15) . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 N5 H1D 120.0 . . ?
C1 N5 H1E 120.0 . . ?
H1D N5 H1E 120.0 . . ?
C18 O1 H1W 109.5 . . ?
C11 O3 C15 116.00(16) . . ?
C12 O4 C16 116.34(16) . . ?
C10 O5 C14 116.70(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C5 C6 178.25(17) . . . . ?
N3 C4 C5 C6 -2.2(2) . . . . ?
N2 C4 C5 C7 -1.3(3) . . . . ?
N3 C4 C5 C7 178.27(16) . . . . ?
C4 C5 C6 N1 1.3(3) . . . . ?
C7 C5 C6 N1 -179.17(17) . . . . ?
C6 C5 C7 C8 7.8(3) . . . . ?
C4 C5 C7 C8 -172.68(16) . . . . ?
C5 C7 C8 C9 100.02(19) . . . . ?
C5 C7 C8 C13 -80.3(2) . . . . ?
C13 C8 C9 C10 -2.4(3) . . . . ?
C7 C8 C9 C10 177.28(16) . . . . ?
C8 C9 C10 O5 -179.11(16) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
O5 C10 C11 O3 8.5(3) . . . . ?
C9 C10 C11 O3 -169.11(15) . . . . ?
O5 C10 C11 C12 -177.27(16) . . . . ?
C9 C10 C11 C12 5.1(3) . . . . ?
O3 C11 C12 O4 -9.3(2) . . . . ?
C10 C11 C12 O4 176.54(16) . . . . ?
O3 C11 C12 C13 169.70(15) . . . . ?
C10 C11 C12 C13 -4.5(3) . . . . ?
O4 C12 C13 C8 179.28(16) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C9 C8 C13 C12 3.1(3) . . . . ?
C7 C8 C13 C12 -176.63(15) . . . . ?
C1' C3 C17 C1 0.7(3) 3_755 . . . ?
C1 C3 C17 C1 0.7(3) 3_755 . . . ?
C1' C3 C17 C18 -179.66(17) 3_755 . . . ?
C1 C3 C17 C18 -179.66(17) 3_755 . . . ?
N5 C1 C17 C3 178.6(2) . . . . ?
C3 C1 C17 C3 -0.6(3) 3_755 . . . ?
N5 C1 C17 C18 -1.1(3) . . . . ?
C3 C1 C17 C18 179.69(17) 3_755 . . . ?
C3 C17 C18 O2 167.12(19) . . . . ?
C1 C17 C18 O2 -13.2(3) . . . . ?
C3 C17 C18 O1 -12.2(3) . . . . ?
C1 C17 C18 O1 167.50(18) . . . . ?
N4 C2 N1 C6 -179.25(16) . . . . ?
N3 C2 N1 C6 -0.3(3) . . . . ?
C5 C6 N1 C2 -0.2(3) . . . . ?
N4 C2 N3 C4 178.37(16) . . . . ?
N1 C2 N3 C4 -0.6(3) . . . . ?
N2 C4 N3 C2 -178.58(16) . . . . ?
C5 C4 N3 C2 1.9(3) . . . . ?
C10 C11 O3 C15 -103.0(3) . . . . ?
C12 C11 O3 C15 82.8(3) . . . . ?
C13 C12 O4 C16 8.7(3) . . . . ?
C11 C12 O4 C16 -172.40(18) . . . . ?
C11 C10 O5 C14 150.5(2) . . . . ?
C9 C10 O5 C14 -32.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        29.12
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.044