# 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 2018

####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1489002'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'imidazolium diphenylacetate diphenylacetic acid'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C14 H12 O2) + (C14 H11 O2) + (C3 H5 N2)'
_chemical_formula_sum            'C31 H28 N2 O4'
_chemical_formula_weight         492.55

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0295(3)
_cell_length_b                   9.1751(5)
_cell_length_c                   11.9172(7)
_cell_angle_alpha                94.105(4)
_cell_angle_beta                 100.519(4)
_cell_angle_gamma                96.335(4)
_cell_volume                     641.39(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4806
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.9

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16904
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2257
_reflns_number_gt                1616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+0.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2257
_refine_ls_number_parameters     309
_refine_ls_number_restraints     589
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2257(5) -0.0257(3) 0.1145(2) 0.0482(7) Uani 1 1 d D . . . .
C2 C -0.377(3) 0.0379(15) 0.1879(12) 0.100(4) Uani 0.499(6) 1 d D U P A 1
H2 H -0.5218 0.0380 0.1350 0.120 Uiso 0.499(6) 1 calc R U P A 1
C3 C -0.435(3) -0.062(3) 0.2771(15) 0.056(3) Uani 0.499(6) 1 d D U P A 1
C4 C -0.318(2) -0.082(2) 0.3828(11) 0.067(3) Uani 0.499(6) 1 d D U P A 1
H4 H -0.1698 -0.0351 0.4060 0.081 Uiso 0.499(6) 1 calc R U P A 1
C5 C -0.4111(18) -0.1686(14) 0.4575(11) 0.066(3) Uani 0.499(6) 1 d D U P A 1
H5 H -0.3269 -0.1815 0.5288 0.080 Uiso 0.499(6) 1 calc R U P A 1
C6 C -0.6311(18) -0.2349(13) 0.4231(9) 0.059(2) Uani 0.499(6) 1 d D U P A 1
H6 H -0.7000 -0.2912 0.4721 0.071 Uiso 0.499(6) 1 calc R U P A 1
C7 C -0.750(2) -0.2173(14) 0.3141(8) 0.069(2) Uani 0.499(6) 1 d D U P A 1
H7 H -0.8979 -0.2645 0.2898 0.082 Uiso 0.499(6) 1 calc R U P A 1
C8 C -0.652(3) -0.1309(18) 0.2423(10) 0.067(3) Uani 0.499(6) 1 d D U P A 1
H8 H -0.7337 -0.1192 0.1701 0.080 Uiso 0.499(6) 1 calc R U P A 1
C9 C -0.310(3) 0.1959(18) 0.235(2) 0.050(3) Uani 0.499(6) 1 d D U P A 1
C10 C -0.115(3) 0.2692(17) 0.2966(17) 0.062(4) Uani 0.499(6) 1 d D U P A 1
H10 H 0.0132 0.2214 0.3149 0.075 Uiso 0.499(6) 1 calc R U P A 1
C11 C -0.109(2) 0.4139(15) 0.3319(15) 0.069(4) Uani 0.499(6) 1 d D U P A 1
H11 H 0.0260 0.4665 0.3726 0.083 Uiso 0.499(6) 1 calc R U P A 1
C12 C -0.297(2) 0.4820(16) 0.3080(12) 0.077(3) Uani 0.499(6) 1 d D U P A 1
H12 H -0.2942 0.5803 0.3342 0.092 Uiso 0.499(6) 1 calc R U P A 1
C13 C -0.492(2) 0.4051(17) 0.2453(12) 0.081(3) Uani 0.499(6) 1 d D U P A 1
H13 H -0.6210 0.4527 0.2272 0.097 Uiso 0.499(6) 1 calc R U P A 1
C14 C -0.503(3) 0.2586(17) 0.2082(15) 0.074(4) Uani 0.499(6) 1 d D U P A 1
H14 H -0.6364 0.2053 0.1668 0.089 Uiso 0.499(6) 1 calc R U P A 1
C2' C -0.4021(10) 0.0349(9) 0.1760(5) 0.0276(17) Uani 0.501(6) 1 d D U P A 2
H2' H -0.5412 0.0310 0.1181 0.033 Uiso 0.501(6) 1 calc R U P A 2
C3' C -0.462(2) -0.062(3) 0.2674(17) 0.054(3) Uani 0.499(6) 1 d D U P A 2
C4' C -0.280(2) -0.075(2) 0.3537(10) 0.064(3) Uani 0.501(6) 1 d D U P A 2
H4' H -0.1350 -0.0328 0.3499 0.077 Uiso 0.501(6) 1 calc R U P A 2
C5' C -0.316(2) -0.1519(14) 0.4457(10) 0.070(3) Uani 0.501(6) 1 d D U P A 2
H5' H -0.1930 -0.1599 0.5034 0.084 Uiso 0.501(6) 1 calc R U P A 2
C6' C -0.528(2) -0.2166(13) 0.4545(11) 0.073(3) Uani 0.501(6) 1 d D U P A 2
H6' H -0.5494 -0.2640 0.5188 0.088 Uiso 0.501(6) 1 calc R U P A 2
C7' C -0.706(2) -0.2098(15) 0.3668(12) 0.081(3) Uani 0.501(6) 1 d D U P A 2
H7' H -0.8492 -0.2587 0.3675 0.097 Uiso 0.501(6) 1 calc R U P A 2
C8' C -0.670(2) -0.130(2) 0.2779(10) 0.071(3) Uani 0.501(6) 1 d D U P A 2
H8' H -0.7940 -0.1208 0.2210 0.085 Uiso 0.501(6) 1 calc R U P A 2
C9' C -0.346(3) 0.1925(15) 0.2274(19) 0.045(3) Uani 0.501(6) 1 d D U P A 2
C10' C -0.127(3) 0.2418(19) 0.2793(15) 0.055(3) Uani 0.501(6) 1 d D U P A 2
H10' H -0.0186 0.1776 0.2754 0.066 Uiso 0.501(6) 1 calc R U P A 2
C11' C -0.053(3) 0.3789(15) 0.3369(16) 0.063(3) Uani 0.501(6) 1 d D U P A 2
H11' H 0.0988 0.4038 0.3725 0.075 Uiso 0.501(6) 1 calc R U P A 2
C12' C -0.206(2) 0.4781(15) 0.3409(10) 0.060(3) Uani 0.501(6) 1 d . U P A 2
H12' H -0.1601 0.5695 0.3824 0.072 Uiso 0.501(6) 1 calc R U P A 2
C13' C -0.432(2) 0.4417(13) 0.2824(10) 0.065(3) Uani 0.501(6) 1 d . U P A 2
H13' H -0.5358 0.5099 0.2795 0.078 Uiso 0.501(6) 1 calc R U P A 2
C14' C -0.495(2) 0.2988(13) 0.2290(13) 0.053(3) Uani 0.501(6) 1 d . U P A 2
H14' H -0.6454 0.2726 0.1922 0.064 Uiso 0.501(6) 1 calc R U P A 2
O1 O -0.2322(5) -0.1555(2) 0.1002(2) 0.0938(9) Uani 1 1 d . . . . .
O2 O -0.1111(4) 0.0642(2) 0.06407(19) 0.0638(6) Uani 1 1 d . . . . .
H2A H -0.0348 0.0189 0.0267 0.096 Uiso 0.5 1 calc R U P . .
N1 N 0.062(2) 0.3952(10) -0.0305(9) 0.076(2) Uani 0.5 1 d D U P B -3
H1 H 0.1054 0.3119 -0.0482 0.091 Uiso 0.5 1 calc R U P B -3
C15 C 0.1530(18) 0.5254(17) -0.0519(7) 0.084(2) Uani 0.5 1 d D U P B -3
H15 H 0.2770 0.5434 -0.0875 0.100 Uiso 0.5 1 calc R U P B -3
N2 N 0.037(2) 0.6254(9) -0.0138(9) 0.089(2) Uani 0.5 1 d D U P B -3
H2B H 0.0624 0.7186 -0.0184 0.107 Uiso 0.5 1 calc R U P B -3
C16 C -0.127(3) 0.559(2) 0.0330(12) 0.095(3) Uani 0.5 1 d D U P B -3
H16 H -0.2329 0.6046 0.0660 0.114 Uiso 0.5 1 calc R U P B -3
C17 C -0.113(2) 0.4151(15) 0.0242(10) 0.092(3) Uani 0.5 1 d D U P B -3
H17 H -0.2048 0.3422 0.0505 0.111 Uiso 0.5 1 calc R U P B -3


_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 O1 1.186(3) . ?
C1 O2 1.271(3) . ?
C1 C2 1.507(11) . ?
C1 C2' 1.528(7) . ?
C2 C9 1.500(12) . ?
C2 C3 1.516(12) . ?
C2 H2 0.9800 . ?
C3 C4 1.361(11) . ?
C3 C8 1.369(12) . ?
C4 C5 1.389(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.346(11) . ?
C9 C14 1.351(15) . ?
C10 C11 1.358(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C2' C9' 1.507(11) . ?
C2' C3' 1.521(11) . ?
C2' H2' 0.9800 . ?
C3' C8' 1.364(11) . ?
C3' C4' 1.382(12) . ?
C4' C5' 1.380(10) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.371(10) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.366(12) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.369(12) . ?
C7' H7' 0.9300 . ?
C8' H8' 0.9300 . ?
C9' C10' 1.364(12) . ?
C9' C14' 1.400(16) . ?
C10' C11' 1.376(12) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.371(15) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.406(15) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.396(12) . ?
C13' H13' 0.9300 . ?
C14' H14' 0.9300 . ?
O2 H2A 0.8200 . ?
N1 C15 1.322(9) . ?
N1 C17 1.357(9) . ?
N1 H1 0.8600 . ?
C15 N2 1.318(9) . ?
C15 H15 0.9300 . ?
N2 C16 1.334(10) . ?
N2 H2B 0.8600 . ?
C16 C17 1.327(16) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

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
O1 C1 O2 123.7(2) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 117.1(5) . . ?
O1 C1 C2' 117.6(4) . . ?
O2 C1 C2' 117.3(4) . . ?
C9 C2 C1 116.3(12) . . ?
C9 C2 C3 113.1(16) . . ?
C1 C2 C3 112.9(14) . . ?
C9 C2 H2 104.3 . . ?
C1 C2 H2 104.3 . . ?
C3 C2 H2 104.3 . . ?
C4 C3 C8 119.0(11) . . ?
C4 C3 C2 131.4(13) . . ?
C8 C3 C2 109.3(12) . . ?
C3 C4 C5 122.6(12) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 118.2(11) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C7 119.5(11) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.6(11) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C3 C8 C7 120.0(12) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 123.0(15) . . ?
C10 C9 C2 132.5(15) . . ?
C14 C9 C2 104.3(12) . . ?
C9 C10 C11 119.0(15) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.4(13) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.4(12) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.3(14) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 116.8(15) . . ?
C9 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C9' C2' C3' 109.0(15) . . ?
C9' C2' C1 116.1(10) . . ?
C3' C2' C1 112.1(11) . . ?
C9' C2' H2' 106.3 . . ?
C3' C2' H2' 106.3 . . ?
C1 C2' H2' 106.3 . . ?
C8' C3' C4' 116.8(13) . . ?
C8' C3' C2' 129.0(11) . . ?
C4' C3' C2' 114.1(11) . . ?
C5' C4' C3' 119.6(13) . . ?
C5' C4' H4' 120.2 . . ?
C3' C4' H4' 120.2 . . ?
C6' C5' C4' 122.1(13) . . ?
C6' C5' H5' 118.9 . . ?
C4' C5' H5' 118.9 . . ?
C7' C6' C5' 118.5(12) . . ?
C7' C6' H6' 120.8 . . ?
C5' C6' H6' 120.8 . . ?
C6' C7' C8' 118.7(11) . . ?
C6' C7' H7' 120.7 . . ?
C8' C7' H7' 120.7 . . ?
C3' C8' C7' 124.2(13) . . ?
C3' C8' H8' 117.9 . . ?
C7' C8' H8' 117.9 . . ?
C10' C9' C14' 114.1(13) . . ?
C10' C9' C2' 118.6(13) . . ?
C14' C9' C2' 127.3(11) . . ?
C9' C10' C11' 125.2(16) . . ?
C9' C10' H10' 117.4 . . ?
C11' C10' H10' 117.4 . . ?
C12' C11' C10' 118.9(15) . . ?
C12' C11' H11' 120.5 . . ?
C10' C11' H11' 120.5 . . ?
C11' C12' C13' 120.1(13) . . ?
C11' C12' H12' 119.9 . . ?
C13' C12' H12' 119.9 . . ?
C14' C13' C12' 117.2(12) . . ?
C14' C13' H13' 121.4 . . ?
C12' C13' H13' 121.4 . . ?
C13' C14' C9' 124.1(12) . . ?
C13' C14' H14' 117.9 . . ?
C9' C14' H14' 117.9 . . ?
C1 O2 H2A 109.5 . . ?
C15 N1 C17 108.4(9) . . ?
C15 N1 H1 125.8 . . ?
C17 N1 H1 125.8 . . ?
N2 C15 N1 107.7(11) . . ?
N2 C15 H15 126.1 . . ?
N1 C15 H15 126.1 . . ?
C15 N2 C16 109.1(11) . . ?
C15 N2 H2B 125.5 . . ?
C16 N2 H2B 125.5 . . ?
C17 C16 N2 107.9(9) . . ?
C17 C16 H16 126.0 . . ?
N2 C16 H16 126.0 . . ?
C16 C17 N1 106.9(6) . . ?
C16 C17 H17 126.6 . . ?
N1 C17 H17 126.6 . . ?

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
O1 C1 C2 C9 160.4(12) . . . . ?
O2 C1 C2 C9 -25.1(16) . . . . ?
O1 C1 C2 C3 27.2(14) . . . . ?
O2 C1 C2 C3 -158.3(9) . . . . ?
C9 C2 C3 C4 -52(3) . . . . ?
C1 C2 C3 C4 83(3) . . . . ?
C9 C2 C3 C8 121.8(19) . . . . ?
C1 C2 C3 C8 -103(2) . . . . ?
C8 C3 C4 C5 0(3) . . . . ?
C2 C3 C4 C5 173(2) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 2.1(18) . . . . ?
C5 C6 C7 C8 -1.9(18) . . . . ?
C4 C3 C8 C7 1(3) . . . . ?
C2 C3 C8 C7 -174.2(15) . . . . ?
C6 C7 C8 C3 1(2) . . . . ?
C1 C2 C9 C10 -54(3) . . . . ?
C3 C2 C9 C10 79(3) . . . . ?
C1 C2 C9 C14 130.1(17) . . . . ?
C3 C2 C9 C14 -97(2) . . . . ?
C14 C9 C10 C11 -2(4) . . . . ?
C2 C9 C10 C11 -177(2) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C10 C9 C14 C13 1(3) . . . . ?
C2 C9 C14 C13 177.8(15) . . . . ?
C12 C13 C14 C9 -1(3) . . . . ?
O1 C1 C2' C9' 160.4(9) . . . . ?
O2 C1 C2' C9' -32.3(10) . . . . ?
O1 C1 C2' C3' 34.2(9) . . . . ?
O2 C1 C2' C3' -158.5(8) . . . . ?
C9' C2' C3' C8' 108(3) . . . . ?
C1 C2' C3' C8' -122(2) . . . . ?
C9' C2' C3' C4' -69(2) . . . . ?
C1 C2' C3' C4' 61(2) . . . . ?
C8' C3' C4' C5' -1(3) . . . . ?
C2' C3' C4' C5' 175.7(15) . . . . ?
C3' C4' C5' C6' 0(2) . . . . ?
C4' C5' C6' C7' 3(2) . . . . ?
C5' C6' C7' C8' -4.8(19) . . . . ?
C4' C3' C8' C7' -1(3) . . . . ?
C2' C3' C8' C7' -177.2(19) . . . . ?
C6' C7' C8' C3' 4(3) . . . . ?
C3' C2' C9' C10' 88(2) . . . . ?
C1 C2' C9' C10' -39(2) . . . . ?
C3' C2' C9' C14' -91(2) . . . . ?
C1 C2' C9' C14' 141(2) . . . . ?
C14' C9' C10' C11' 5(3) . . . . ?
C2' C9' C10' C11' -175.1(19) . . . . ?
C9' C10' C11' C12' -2(3) . . . . ?
C10' C11' C12' C13' -3(2) . . . . ?
C11' C12' C13' C14' 4.8(19) . . . . ?
C12' C13' C14' C9' -2(2) . . . . ?
C10' C9' C14' C13' -3(3) . . . . ?
C2' C9' C14' C13' 177.3(16) . . . . ?
C17 N1 C15 N2 -1.2(11) . . . . ?
N1 C15 N2 C16 0.7(11) . . . . ?
C15 N2 C16 C17 0.1(15) . . . . ?
N2 C16 C17 N1 -0.8(17) . . . . ?
C15 N1 C17 C16 1.2(15) . . . . ?

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
O2 H2A O2 0.82 1.70 2.520(3) 173.3 2
N1 H1 O1 0.86 1.82 2.670(9) 169.3 2
N2 H2B O2 0.86 2.11 2.955(9) 168.9 2_565
C16 H16 O1 0.93 2.21 2.858(16) 126.2 1_565
O2 H2A O2 0.82 1.70 2.520(3) 173.3 2
N1 H1 O1 0.86 1.82 2.670(9) 169.3 2
N2 H2B O2 0.86 2.11 2.955(9) 168.9 2_565
C16 H16 O1 0.93 2.21 2.858(16) 126.2 1_565

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method ethanol
_exptl_crystal_preparation       ', Luminescent'
