# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_bnfv04
_database_code_depnum_ccdc_archive 'CCDC 1025676'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;


_diffrn_measurement_method       ?
#Added by publCIF



_audit_creation_date             2014-09-17T14:53:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
;

_chemical_formula_sum            'C49 H36 N4 O14'
_chemical_formula_moiety         '2(C22 H18 N2 O7), C5'
_chemical_formula_weight         904.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2503(5)
_cell_length_b                   10.6790(6)
_cell_length_c                   13.4211(6)
_cell_angle_alpha                76.141(2)
_cell_angle_beta                 77.031(2)
_cell_angle_gamma                64.664(2)
_cell_volume                     1152.10(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      4.4025
_cell_measurement_theta_max      20.0364

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_F_000             470
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.995

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_number            32147
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4053
_reflns_number_gt                2673
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement. R-factors based on F²
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/[σ²(Fo²)+(0.1040P)²+0.5696P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4048
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O3 O 0.6988(4) 0.3853(3) 0.1848(2) 0.0844(9) Uani 1 1 d . . .
H3 H 0.7702 0.4156 0.17 0.127 Uiso 1 1 calc R . .
O7 O -0.1680(3) -0.1104(2) -0.19166(15) 0.0512(6) Uani 1 1 d . . .
H7 H -0.172 -0.136 -0.1288 0.077 Uiso 1 1 calc R . .
O1 O 0.4169(3) 0.2166(3) 0.04100(15) 0.0544(6) Uani 1 1 d . . .
O2 O 0.2705(3) 0.1397(3) -0.01516(17) 0.0709(8) Uani 1 1 d . . .
O6 O 0.6381(3) -0.0508(3) -0.40709(17) 0.0592(7) Uani 1 1 d . . .
O4 O 0.0262(3) 0.4365(2) -0.2826(2) 0.0646(7) Uani 1 1 d . . .
O5 O 0.1594(3) 0.4331(3) -0.16116(19) 0.0670(7) Uani 1 1 d . . .
N1 N 0.5235(3) 0.0611(3) -0.26852(18) 0.0442(6) Uani 1 1 d . . .
C22 C 0.0461(4) 0.0896(4) -0.3656(2) 0.0516(9) Uani 1 1 d . . .
H22 H 0.0573 0.126 -0.4358 0.062 Uiso 1 1 calc R . .
C9 C 0.6798(4) 0.3507(3) 0.0997(3) 0.0531(9) Uani 1 1 d . . .
C8 C 0.5633(4) 0.2980(4) 0.1119(2) 0.0517(8) Uani 1 1 d . . .
H8 H 0.5036 0.2853 0.1764 0.062 Uiso 1 1 calc R . .
C7 C 0.5375(4) 0.2646(3) 0.0265(2) 0.0411(7) Uani 1 1 d . . .
C12 C 0.6254(4) 0.2797(3) -0.0711(2) 0.0395(7) Uani 1 1 d . . .
C13 C 0.5830(4) 0.2478(3) -0.1545(2) 0.0420(7) Uani 1 1 d . . .
H13 H 0.6414 0.2557 -0.2201 0.05 Uiso 1 1 calc R . .
C5 C 0.4606(4) 0.2064(3) -0.1410(2) 0.0397(7) Uani 1 1 d . . .
C2 C 0.4100(4) 0.1757(3) -0.2264(2) 0.0390(7) Uani 1 1 d . . .
C1 C 0.2681(4) 0.2497(3) -0.2641(2) 0.0381(7) Uani 1 1 d . . .
C4 C 0.2300(3) 0.1963(3) -0.3453(2) 0.0372(7) Uani 1 1 d . . .
H4 H 0.1704 0.2779 -0.3935 0.045 Uiso 1 1 calc R . .
C17 C 0.1253(3) 0.1131(3) -0.3002(2) 0.0342(6) Uani 1 1 d . . .
C18 C 0.1044(4) 0.0587(3) -0.1961(2) 0.0421(7) Uani 1 1 d . . .
H18 H 0.1564 0.073 -0.1507 0.05 Uiso 1 1 calc R . .
C19 C 0.0081(4) -0.0164(3) -0.1580(2) 0.0411(7) Uani 1 1 d . . .
H19 H -0.0044 -0.052 -0.0877 0.049 Uiso 1 1 calc R . .
C20 C -0.0690(3) -0.0385(3) -0.2245(2) 0.0384(7) Uani 1 1 d . . .
C6 C 0.3751(4) 0.1858(4) -0.0383(2) 0.0492(8) Uani 1 1 d . . .
C3 C 0.5180(4) 0.0364(3) -0.3640(2) 0.0428(7) Uani 1 1 d . . .
N2 N 0.3816(3) 0.1131(3) -0.40405(19) 0.0431(7) Uani 1 1 d . . .
C21 C -0.0491(4) 0.0134(4) -0.3286(2) 0.0532(9) Uani 1 1 d . . .
H21 H -0.0995 -0.0028 -0.374 0.064 Uiso 1 1 calc R . .
C14 C 0.1506(4) 0.3803(3) -0.2293(2) 0.0462(8) Uani 1 1 d . . .
C15 C -0.0945(6) 0.5763(4) -0.2698(4) 0.0833(13) Uani 1 1 d . . .
H15A H -0.0452 0.6442 -0.2885 0.1 Uiso 1 1 calc R . .
H15B H -0.1463 0.578 -0.1985 0.1 Uiso 1 1 calc R . .
C16 C -0.2133(8) 0.6088(6) -0.3399(5) 0.152(3) Uani 1 1 d . . .
H16A H -0.2961 0.7009 -0.3351 0.228 Uiso 1 1 calc R . .
H16B H -0.2611 0.5408 -0.3201 0.228 Uiso 1 1 calc R . .
H16C H -0.1598 0.6056 -0.4099 0.228 Uiso 1 1 calc R . .
C11 C 0.7458(4) 0.3294(3) -0.0798(3) 0.0492(8) Uani 1 1 d . . .
H11 H 0.8086 0.339 -0.1435 0.059 Uiso 1 1 calc R . .
C10 C 0.7727(4) 0.3644(3) 0.0042(3) 0.0546(9) Uani 1 1 d . . .
H10 H 0.8533 0.3973 -0.0028 0.066 Uiso 1 1 calc R . .
C3H C 0.5 0.5 0.5 0.255(12) Uani 1 2 d S . .
C1H C 0.3141(17) 0.705(2) 0.5532(8) 0.335(11) Uani 1 1 d . . .
C2H C 0.4058(19) 0.615(2) 0.493(2) 0.380(15) Uani 1 1 d . . .
H2 H 0.378(4) 0.090(3) -0.467(3) 0.063(10) Uiso 1 1 d . . .
H1 H 0.618(4) 0.012(3) -0.241(2) 0.049(9) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O3 C9 1.349(4) . ?
O3 H3 0.82 . ?
O7 C20 1.371(3) . ?
O7 H7 0.82 . ?
O1 C6 1.361(3) . ?
O1 C7 1.375(3) . ?
O2 C6 1.215(3) . ?
O6 C3 1.233(4) . ?
O4 C14 1.330(4) . ?
O4 C15 1.454(4) . ?
O5 C14 1.216(3) . ?
N1 C2 1.373(4) . ?
N1 C3 1.385(3) . ?
N1 H1 0.92(3) . ?
C22 C21 1.382(4) . ?
C22 C17 1.385(4) . ?
C22 H22 0.93 . ?
C9 C8 1.379(4) . ?
C9 C10 1.388(5) . ?
C8 C7 1.374(4) . ?
C8 H8 0.93 . ?
C7 C12 1.391(4) . ?
C12 C11 1.398(4) . ?
C12 C13 1.420(4) . ?
C13 C5 1.345(4) . ?
C13 H13 0.93 . ?
C5 C6 1.444(4) . ?
C5 C2 1.480(4) . ?
C2 C1 1.350(4) . ?
C1 C14 1.460(4) . ?
C1 C4 1.510(4) . ?
C4 N2 1.466(4) . ?
C4 C17 1.519(4) . ?
C4 H4 0.98 . ?
C17 C18 1.383(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.93 . ?
C19 C20 1.376(4) . ?
C19 H19 0.93 . ?
C20 C21 1.376(4) . ?
C3 N2 1.327(4) . ?
N2 H2 0.95(4) . ?
C21 H21 0.93 . ?
C15 C16 1.482(8) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C11 C10 1.370(4) . ?
C11 H11 0.93 . ?
C10 H10 0.93 . ?
C3H C2H 1.155(19) . ?
C3H C2H 1.155(19) 2_666 ?
C1H C2H 1.29(2) . ?

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
C9 O3 H3 109.5 . . ?
C20 O7 H7 109.5 . . ?
C6 O1 C7 122.3(2) . . ?
C14 O4 C15 119.1(3) . . ?
C2 N1 C3 122.3(3) . . ?
C2 N1 H1 118.3(19) . . ?
C3 N1 H1 117.6(19) . . ?
C21 C22 C17 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
O3 C9 C8 116.6(3) . . ?
O3 C9 C10 122.9(3) . . ?
C8 C9 C10 120.6(3) . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
O1 C7 C8 116.7(3) . . ?
O1 C7 C12 120.4(2) . . ?
C8 C7 C12 122.9(3) . . ?
C7 C12 C11 117.1(3) . . ?
C7 C12 C13 117.8(3) . . ?
C11 C12 C13 125.1(3) . . ?
C5 C13 C12 121.7(3) . . ?
C5 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C5 C6 119.6(2) . . ?
C13 C5 C2 123.3(2) . . ?
C6 C5 C2 117.0(2) . . ?
C1 C2 N1 120.1(2) . . ?
C1 C2 C5 126.0(3) . . ?
N1 C2 C5 114.0(3) . . ?
C2 C1 C14 122.1(3) . . ?
C2 C1 C4 119.0(3) . . ?
C14 C1 C4 118.9(3) . . ?
N2 C4 C1 109.0(2) . . ?
N2 C4 C17 111.4(2) . . ?
C1 C4 C17 113.0(2) . . ?
N2 C4 H4 107.7 . . ?
C1 C4 H4 107.7 . . ?
C17 C4 H4 107.7 . . ?
C18 C17 C22 117.7(3) . . ?
C18 C17 C4 123.2(2) . . ?
C22 C17 C4 119.1(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O7 C20 C19 122.7(2) . . ?
O7 C20 C21 117.4(2) . . ?
C19 C20 C21 119.9(3) . . ?
O2 C6 O1 116.1(3) . . ?
O2 C6 C5 125.8(3) . . ?
O1 C6 C5 118.1(2) . . ?
O6 C3 N2 124.4(3) . . ?
O6 C3 N1 119.2(3) . . ?
N2 C3 N1 116.3(3) . . ?
C3 N2 C4 124.0(2) . . ?
C3 N2 H2 115(2) . . ?
C4 N2 H2 119(2) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
O5 C14 O4 123.0(3) . . ?
O5 C14 C1 126.8(3) . . ?
O4 C14 C1 110.2(3) . . ?
O4 C15 C16 105.8(4) . . ?
O4 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O4 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C2H C3H C2H 179.997(5) . 2_666 ?
C3H C2H C1H 139(3) . . ?

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
O3 C9 C8 C7 178.5(3) . . . . ?
C10 C9 C8 C7 -2.4(5) . . . . ?
C6 O1 C7 C8 177.1(3) . . . . ?
C6 O1 C7 C12 -1.9(5) . . . . ?
C9 C8 C7 O1 -178.0(3) . . . . ?
C9 C8 C7 C12 1.0(5) . . . . ?
O1 C7 C12 C11 179.8(3) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
O1 C7 C12 C13 1.7(4) . . . . ?
C8 C7 C12 C13 -177.2(3) . . . . ?
C7 C12 C13 C5 1.0(4) . . . . ?
C11 C12 C13 C5 -176.9(3) . . . . ?
C12 C13 C5 C6 -3.6(5) . . . . ?
C12 C13 C5 C2 178.4(3) . . . . ?
C3 N1 C2 C1 16.3(4) . . . . ?
C3 N1 C2 C5 -163.2(3) . . . . ?
C13 C5 C2 C1 -113.4(4) . . . . ?
C6 C5 C2 C1 68.5(4) . . . . ?
C13 C5 C2 N1 66.0(4) . . . . ?
C6 C5 C2 N1 -112.1(3) . . . . ?
N1 C2 C1 C14 -173.6(3) . . . . ?
C5 C2 C1 C14 5.7(4) . . . . ?
N1 C2 C1 C4 6.1(4) . . . . ?
C5 C2 C1 C4 -174.6(3) . . . . ?
C2 C1 C4 N2 -27.5(4) . . . . ?
C14 C1 C4 N2 152.2(3) . . . . ?
C2 C1 C4 C17 96.9(3) . . . . ?
C14 C1 C4 C17 -83.4(3) . . . . ?
C21 C22 C17 C18 -0.7(5) . . . . ?
C21 C22 C17 C4 179.3(3) . . . . ?
N2 C4 C17 C18 106.2(3) . . . . ?
C1 C4 C17 C18 -16.9(4) . . . . ?
N2 C4 C17 C22 -73.8(3) . . . . ?
C1 C4 C17 C22 163.1(3) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C4 C17 C18 C19 180.0(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 O7 -179.1(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C7 O1 C6 O2 177.6(3) . . . . ?
C7 O1 C6 C5 -0.7(5) . . . . ?
C13 C5 C6 O2 -174.7(3) . . . . ?
C2 C5 C6 O2 3.5(5) . . . . ?
C13 C5 C6 O1 3.4(5) . . . . ?
C2 C5 C6 O1 -178.4(3) . . . . ?
C2 N1 C3 O6 165.6(3) . . . . ?
C2 N1 C3 N2 -12.7(4) . . . . ?
O6 C3 N2 C4 167.8(3) . . . . ?
N1 C3 N2 C4 -14.0(4) . . . . ?
C1 C4 N2 C3 32.6(4) . . . . ?
C17 C4 N2 C3 -92.8(3) . . . . ?
O7 C20 C21 C22 178.4(3) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C17 C22 C21 C20 1.3(5) . . . . ?
C15 O4 C14 O5 8.7(5) . . . . ?
C15 O4 C14 C1 -171.9(3) . . . . ?
C2 C1 C14 O5 -4.4(5) . . . . ?
C4 C1 C14 O5 175.9(3) . . . . ?
C2 C1 C14 O4 176.3(3) . . . . ?
C4 C1 C14 O4 -3.4(4) . . . . ?
C14 O4 C15 C16 179.1(4) . . . . ?
C7 C12 C11 C10 -1.4(5) . . . . ?
C13 C12 C11 C10 176.6(3) . . . . ?
C12 C11 C10 C9 0.0(5) . . . . ?
O3 C9 C10 C11 -179.0(3) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?

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
O3 H3 O5 0.82 1.96 2.698(3) 150.1 2_665
O7 H7 O2 0.82 1.94 2.713(3) 156.4 2
N2 H2 O6 0.95(4) 1.89(4) 2.832(3) 177(3) 2_654
N1 H1 O7 0.92(3) 2.00(3) 2.916(4) 174(3) 1_655

# The following lines are used to test the character set of files sent by
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# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
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# END of CIF

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane : ethyl acetate'
