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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Qi-Yu Zheng'
_publ_contact_author_address     
;
Beijing
100190
;

_publ_contact_author_email       zhengqy@iccas.ac.cn
loop_
_publ_author_name
'Yon-Biao Men'
'Junliang Sun'
'Zhi-Tang Huang'
'Qi-Yu Zheng'
# Attachment '- TCA_dpyb.cif'

data_TCA_dpyb
_database_code_depnum_ccdc_archive 'CCDC 777605'
#TrackingRef '- TCA_dpyb.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H28 O6), 3(C16 H12 N2), 6(C H4 O) '
_chemical_formula_sum            'C116 H116 N6 O18'
_chemical_formula_weight         1882.15

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           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.264(3)
_cell_length_b                   19.264(3)
_cell_length_c                   23.188(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7453(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    434
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2994
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18551
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2918
_reflns_number_gt                2776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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^)+(0.0865P)^2^+20.4641P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2918
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2080
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_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
O1 O 0.10617(13) 0.44108(12) 0.02317(10) 0.0443(6) Uani 1 1 d . . .
H1 H 0.1100 0.4814 0.0062 0.066 Uiso 1 1 d R . .
O2 O 0.00005(14) 0.37347(13) -0.03373(10) 0.0451(6) Uani 1 1 d . . .
O3 O 0.1111(2) 0.71634(19) 0.11685(14) 0.0937(11) Uani 1 1 d . . .
H3 H 0.0827 0.6972 0.0872 0.140 Uiso 1 1 d R . .
N1 N 0.55230(16) 0.11838(16) 0.02975(12) 0.0436(7) Uani 1 1 d . . .
C1 C 0.04458(18) 0.37449(17) 0.00439(13) 0.0355(7) Uani 1 1 d . . .
C2 C 0.03383(17) 0.30007(17) 0.03228(12) 0.0319(6) Uani 1 1 d . . .
C3 C 0.08943(17) 0.30104(16) 0.07131(13) 0.0347(7) Uani 1 1 d . . .
H3A H 0.1352 0.3505 0.0816 0.042 Uiso 1 1 calc R . .
C4 C 0.07817(17) 0.23049(16) 0.09504(12) 0.0324(6) Uani 1 1 d . . .
H4A H 0.1170 0.2324 0.1213 0.039 Uiso 1 1 calc R . .
C5 C 0.01129(15) 0.15615(15) 0.08166(11) 0.0276(6) Uani 1 1 d . . .
C6 C -0.04497(16) 0.15647(16) 0.04364(12) 0.0308(6) Uani 1 1 d . . .
H6A H -0.0919 0.1074 0.0344 0.037 Uiso 1 1 calc R . .
C7 C -0.03327(17) 0.22730(17) 0.01927(13) 0.0339(7) Uani 1 1 d . . .
H7A H -0.0720 0.2258 -0.0068 0.041 Uiso 1 1 calc R . .
C8 C 0.00416(15) 0.07868(15) 0.10531(11) 0.0268(6) Uani 1 1 d . . .
C9 C 0.07710(14) 0.07270(15) 0.08410(12) 0.0260(6) Uani 1 1 d . . .
H9A H 0.0782 0.0737 0.0414 0.031 Uiso 1 1 calc R . .
H9B H 0.1270 0.1199 0.0981 0.031 Uiso 1 1 calc R . .
C10 C 0.00435(16) 0.07764(16) 0.17175(12) 0.0300(6) Uani 1 1 d . . .
H10A H -0.0421 0.0809 0.1865 0.036 Uiso 1 1 calc R . .
H10B H 0.0538 0.1247 0.1863 0.036 Uiso 1 1 calc R . .
C11 C 0.0000 0.0000 0.1937(2) 0.0294(10) Uani 1 3 d S . .
H11A H 0.0000 0.0000 0.2368 0.035 Uiso 1 3 calc SR . .
C12 C 0.5364(2) 0.1768(2) 0.01775(15) 0.0477(8) Uani 1 1 d . . .
H12A H 0.5640 0.2119 -0.0134 0.057 Uiso 1 1 calc R . .
C13 C 0.4821(2) 0.1888(2) 0.04829(14) 0.0453(8) Uani 1 1 d . . .
H13A H 0.4728 0.2312 0.0379 0.054 Uiso 1 1 calc R . .
C14 C 0.44061(16) 0.13876(18) 0.09454(13) 0.0350(7) Uani 1 1 d . . .
C15 C 0.45589(18) 0.07638(19) 0.10604(14) 0.0395(7) Uani 1 1 d . . .
H15A H 0.4285 0.0397 0.1364 0.047 Uiso 1 1 calc R . .
C16 C 0.51138(18) 0.06855(19) 0.07270(14) 0.0418(8) Uani 1 1 d . . .
H16A H 0.5207 0.0256 0.0809 0.050 Uiso 1 1 calc R . .
C17 C 0.38463(16) 0.15236(17) 0.13121(12) 0.0341(7) Uani 1 1 d . . .
C18 C 0.3717(2) 0.2153(2) 0.12126(17) 0.0588(10) Uani 1 1 d . . .
H18A H 0.3982 0.2503 0.0898 0.071 Uiso 1 1 calc R . .
C19 C 0.3453(2) 0.1044(2) 0.17772(17) 0.0585(10) Uani 1 1 d . . .
H19A H 0.3531 0.0605 0.1864 0.070 Uiso 1 1 calc R . .
C20 C 0.1231(4) 0.6595(4) 0.1454(2) 0.1002(18) Uani 1 1 d . . .
H20A H 0.1506 0.6817 0.1821 0.150 Uiso 1 1 calc R . .
H20B H 0.1559 0.6452 0.1213 0.150 Uiso 1 1 calc R . .
H20C H 0.0712 0.6115 0.1528 0.150 Uiso 1 1 calc R . .

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
O1 0.0463(13) 0.0271(11) 0.0581(14) 0.0081(10) -0.0001(10) 0.0174(10)
O2 0.0532(14) 0.0378(12) 0.0488(13) 0.0060(10) -0.0034(11) 0.0261(11)
O3 0.114(3) 0.066(2) 0.072(2) -0.0011(16) -0.0203(19) 0.0240(19)
N1 0.0396(15) 0.0484(16) 0.0476(16) -0.0096(13) -0.0007(12) 0.0257(13)
C1 0.0379(16) 0.0333(16) 0.0395(16) 0.0029(12) 0.0080(13) 0.0209(14)
C2 0.0360(15) 0.0307(15) 0.0339(15) 0.0031(11) 0.0073(12) 0.0205(13)
C3 0.0317(15) 0.0252(14) 0.0450(17) -0.0017(12) 0.0011(12) 0.0127(12)
C4 0.0319(15) 0.0290(15) 0.0382(15) -0.0025(12) -0.0042(12) 0.0168(12)
C5 0.0257(13) 0.0265(14) 0.0309(14) -0.0009(11) 0.0037(11) 0.0134(11)
C6 0.0279(14) 0.0278(14) 0.0377(15) -0.0005(11) 0.0006(11) 0.0147(12)
C7 0.0336(15) 0.0338(15) 0.0390(16) -0.0013(12) -0.0029(12) 0.0202(13)
C8 0.0248(13) 0.0240(13) 0.0309(14) -0.0006(10) 0.0000(10) 0.0118(11)
C9 0.0212(13) 0.0227(13) 0.0322(14) 0.0010(10) 0.0006(10) 0.0095(11)
C10 0.0289(14) 0.0282(14) 0.0333(15) -0.0043(11) -0.0009(11) 0.0147(11)
C11 0.0322(15) 0.0322(15) 0.024(2) 0.000 0.000 0.0161(8)
C12 0.0499(19) 0.0500(19) 0.0495(19) 0.0021(15) 0.0103(15) 0.0296(17)
C13 0.0497(19) 0.0489(19) 0.0473(18) 0.0016(15) 0.0057(15) 0.0321(16)
C14 0.0272(14) 0.0395(16) 0.0391(16) -0.0099(13) -0.0069(12) 0.0173(13)
C15 0.0343(16) 0.0427(17) 0.0445(17) -0.0070(14) 0.0001(13) 0.0215(14)
C16 0.0377(17) 0.0422(18) 0.0503(19) -0.0088(15) -0.0058(14) 0.0235(15)
C17 0.0275(14) 0.0375(16) 0.0385(16) -0.0105(13) -0.0063(12) 0.0172(13)
C18 0.072(3) 0.067(2) 0.063(2) 0.0238(19) 0.0297(19) 0.054(2)
C19 0.072(2) 0.061(2) 0.069(2) 0.0194(19) 0.026(2) 0.053(2)
C20 0.136(5) 0.122(5) 0.072(3) -0.006(3) -0.021(3) 0.086(4)

_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
O1 C1 1.312(4) . ?
O1 H1 0.8401 . ?
O2 C1 1.225(4) . ?
O3 C20 1.395(6) . ?
O3 H3 0.8401 . ?
N1 C16 1.333(4) . ?
N1 C12 1.335(4) . ?
C1 C2 1.490(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(4) . ?
C5 C8 1.530(4) . ?
C6 C7 1.387(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.537(3) 2 ?
C8 C10 1.541(4) . ?
C8 C9 1.547(3) . ?
C9 C8 1.537(3) 3 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.542(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C10 1.542(3) 2 ?
C11 C10 1.542(3) 3 ?
C11 H11A 1.0000 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(4) . ?
C14 C17 1.496(4) . ?
C15 C16 1.387(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.373(4) . ?
C17 C19 1.375(5) . ?
C18 C19 1.379(5) 13 ?
C18 H18A 0.9500 . ?
C19 C18 1.379(5) 13 ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 O1 H1 111.5 . . ?
C20 O3 H3 111.8 . . ?
C16 N1 C12 117.4(3) . . ?
O2 C1 O1 122.6(3) . . ?
O2 C1 C2 122.6(3) . . ?
O1 C1 C2 114.8(3) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 119.4(3) . . ?
C3 C2 C1 122.2(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C8 122.5(2) . . ?
C4 C5 C8 120.4(2) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C5 C8 C9 111.6(2) . 2 ?
C5 C8 C10 111.8(2) . . ?
C9 C8 C10 108.4(2) 2 . ?
C5 C8 C9 108.5(2) . . ?
C9 C8 C9 108.5(2) 2 . ?
C10 C8 C9 108.0(2) . . ?
C8 C9 C8 112.2(2) 3 . ?
C8 C9 H9A 109.2 3 . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 3 . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C8 C10 C11 110.1(2) . . ?
C8 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C10 109.67(19) 2 . ?
C10 C11 C10 109.67(19) 2 3 ?
C10 C11 C10 109.67(19) . 3 ?
C10 C11 H11A 109.3 2 . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 3 . ?
N1 C12 C13 123.2(3) . . ?
N1 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C15 116.5(3) . . ?
C13 C14 C17 122.0(3) . . ?
C15 C14 C17 121.5(3) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
N1 C16 C15 123.2(3) . . ?
N1 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C18 C17 C19 116.3(3) . . ?
C18 C17 C14 121.6(3) . . ?
C19 C17 C14 122.1(3) . . ?
C17 C18 C19 121.8(3) . 13 ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 13 . ?
C17 C19 C18 121.8(3) . 13 ?
C17 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 13 . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O2 C1 C2 C7 -6.7(4) . . . . ?
O1 C1 C2 C7 174.3(2) . . . . ?
O2 C1 C2 C3 173.2(3) . . . . ?
O1 C1 C2 C3 -5.8(4) . . . . ?
C7 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C8 175.3(2) . . . . ?
C4 C5 C6 C7 1.8(4) . . . . ?
C8 C5 C6 C7 -174.6(2) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C6 C5 C8 C9 -2.4(3) . . . 2 ?
C4 C5 C8 C9 -178.6(2) . . . 2 ?
C6 C5 C8 C10 -124.0(3) . . . . ?
C4 C5 C8 C10 59.8(3) . . . . ?
C6 C5 C8 C9 117.1(3) . . . . ?
C4 C5 C8 C9 -59.2(3) . . . . ?
C5 C8 C9 C8 -179.36(18) . . . 3 ?
C9 C8 C9 C8 -58.0(3) 2 . . 3 ?
C10 C8 C9 C8 59.3(3) . . . 3 ?
C5 C8 C10 C11 -178.07(18) . . . . ?
C9 C8 C10 C11 58.5(2) 2 . . . ?
C9 C8 C10 C11 -58.8(2) . . . . ?
C8 C10 C11 C10 -60.1(3) . . . 2 ?
C8 C10 C11 C10 60.4(3) . . . 3 ?
C16 N1 C12 C13 1.7(5) . . . . ?
N1 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C12 C13 C14 C17 176.3(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C17 C14 C15 C16 -176.7(3) . . . . ?
C12 N1 C16 C15 -2.1(5) . . . . ?
C14 C15 C16 N1 0.6(5) . . . . ?
C13 C14 C17 C18 -0.4(5) . . . . ?
C15 C14 C17 C18 177.7(3) . . . . ?
C13 C14 C17 C19 -178.3(3) . . . . ?
C15 C14 C17 C19 -0.2(5) . . . . ?
C19 C17 C18 C19 -0.7(7) . . . 13 ?
C14 C17 C18 C19 -178.7(4) . . . 13 ?
C18 C17 C19 C18 0.7(7) . . . 13 ?
C14 C17 C19 C18 178.7(4) . . . 13 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.84 1.77 2.606(3) 179.8 11_565
O3 H3 O2 0.84 1.94 2.755(4) 163.1 10_565

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.059

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 121 55 ' '
2 0.333 0.667 0.167 123 56 ' '
3 0.667 0.333 0.833 123 56 ' '