# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1055442'
_audit_update_record             
;
2015-03-21 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
4-(6-chloro-4-oxo-4H-chromen-3-yl)-2-(methylamino)-3-nitropyrano[3,2-c]chromen-5(4H)-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H14 Cl4 N2 O7'
_chemical_formula_sum            'C23 H14 Cl4 N2 O7'
_chemical_formula_weight         572.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3716(2)
_cell_length_b                   11.6435(3)
_cell_length_c                   13.1018(4)
_cell_angle_alpha                86.4550(10)
_cell_angle_beta                 88.2510(10)
_cell_angle_gamma                69.8410(10)
_cell_volume                     1196.51(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3451
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15560
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4208
_reflns_number_gt                3451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  
'SHELXL-97 and PLATON (Spek, 2009)'

_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)+(0.0685P)²+1.4008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4208
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.057

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 -0.5208(4) 0.5466(3) 0.1998(2) 0.0413(7) Uani 1 1 d . . .
C2 C -0.4799(4) 0.6959(3) 0.0737(2) 0.0431(7) Uani 1 1 d . . .
C3 C -0.5346(5) 0.8171(3) 0.0384(3) 0.0557(8) Uani 1 1 d . . .
H3 H -0.6217 0.8758 0.0718 0.067 Uiso 1 1 calc R . .
C4 C -0.4574(5) 0.8492(3) -0.0477(3) 0.0614(10) Uani 1 1 d . . .
H4 H -0.4933 0.9306 -0.0724 0.074 Uiso 1 1 calc R . .
C5 C -0.3270(5) 0.7624(3) -0.0982(3) 0.0573(9) Uani 1 1 d . . .
H5 H -0.2765 0.7858 -0.1562 0.069 Uiso 1 1 calc R . .
C6 C -0.2729(4) 0.6421(3) -0.0623(2) 0.0472(7) Uani 1 1 d . . .
H6 H -0.1853 0.5839 -0.0959 0.057 Uiso 1 1 calc R . .
C7 C -0.3495(4) 0.6070(3) 0.0248(2) 0.0382(6) Uani 1 1 d . . .
C8 C -0.3013(3) 0.4847(2) 0.0697(2) 0.0354(6) Uani 1 1 d . . .
C9 C -0.1360(4) 0.2793(2) 0.0413(2) 0.0366(6) Uani 1 1 d . . .
C10 C 0.0238(5) 0.2595(3) -0.1213(2) 0.0539(8) Uani 1 1 d . . .
H10A H 0.0962 0.1924 -0.1587 0.081 Uiso 1 1 calc R . .
H10B H 0.0864 0.3110 -0.1046 0.081 Uiso 1 1 calc R . .
H10C H -0.0723 0.3063 -0.1623 0.081 Uiso 1 1 calc R . .
C11 C -0.2074(4) 0.2403(2) 0.1280(2) 0.0376(6) Uani 1 1 d . . .
C12 C -0.3170(3) 0.3268(2) 0.2033(2) 0.0353(6) Uani 1 1 d . . .
H12 H -0.4176 0.3036 0.2181 0.042 Uiso 1 1 calc R . .
C13 C -0.3764(3) 0.4543(2) 0.1542(2) 0.0356(6) Uani 1 1 d . . .
C14 C -0.2271(3) 0.3199(2) 0.30355(19) 0.0339(6) Uani 1 1 d . . .
C15 C -0.0778(3) 0.3561(3) 0.3073(2) 0.0368(6) Uani 1 1 d . . .
C16 C -0.0029(3) 0.3416(2) 0.4100(2) 0.0353(6) Uani 1 1 d . . .
C17 C 0.1418(3) 0.3715(3) 0.4272(2) 0.0397(6) Uani 1 1 d . . .
H17 H 0.1959 0.3994 0.3731 0.048 Uiso 1 1 calc R . .
C18 C 0.2030(4) 0.3593(3) 0.5248(2) 0.0433(7) Uani 1 1 d . . .
C19 C 0.1236(4) 0.3189(3) 0.6067(2) 0.0561(8) Uani 1 1 d . . .
H19 H 0.1665 0.3122 0.6723 0.067 Uiso 1 1 calc R . .
C20 C -0.0170(5) 0.2890(4) 0.5912(2) 0.0574(9) Uani 1 1 d . . .
H20 H -0.0704 0.2613 0.6457 0.069 Uiso 1 1 calc R . .
C21 C -0.0794(4) 0.3003(3) 0.4929(2) 0.0419(7) Uani 1 1 d . . .
C22 C -0.2851(4) 0.2778(3) 0.3880(2) 0.0430(7) Uani 1 1 d . . .
H22 H -0.3792 0.2537 0.3815 0.052 Uiso 1 1 calc R . .
C23 C -0.3248(6) 0.0682(4) 0.6398(4) 0.0809(12) Uani 1 1 d . . .
H23 H -0.3592 0.1565 0.6229 0.097 Uiso 1 1 calc R . .
N1 N -0.1828(3) 0.1178(2) 0.14793(19) 0.0454(6) Uani 1 1 d . . .
N2 N -0.0351(3) 0.2123(2) -0.02750(18) 0.0451(6) Uani 1 1 d . . .
H2 H -0.0009 0.1341 -0.0163 0.054 Uiso 1 1 calc R . .
O1 O -0.2193(3) 0.2669(2) 0.48229(15) 0.0523(6) Uani 1 1 d . . .
O2 O -0.0185(3) 0.3960(2) 0.23230(15) 0.0562(6) Uani 1 1 d . . .
O3 O -0.6066(3) 0.5286(2) 0.26914(18) 0.0568(6) Uani 1 1 d . . .
O4 O -0.5634(3) 0.66546(19) 0.15818(17) 0.0503(5) Uani 1 1 d . . .
O5 O -0.1722(2) 0.40090(17) 0.01840(14) 0.0398(5) Uani 1 1 d . . .
O6 O -0.0894(4) 0.0396(2) 0.08874(18) 0.0655(7) Uani 1 1 d . . .
O7 O -0.2521(3) 0.0856(2) 0.22354(17) 0.0560(6) Uani 1 1 d . . .
Cl1 Cl 0.38122(10) 0.39733(9) 0.54961(7) 0.0587(3) Uani 1 1 d . . .
Cl2 Cl -0.4964(2) 0.03955(18) 0.70060(11) 0.1241(6) Uani 1 1 d . . .
Cl3 Cl -0.1553(2) 0.02863(16) 0.72379(17) 0.1416(7) Uani 1 1 d . . .
Cl4 Cl -0.2684(3) -0.00705(16) 0.52616(15) 0.1326(6) Uani 1 1 d . . .


_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 O3 1.194(4) . ?
C1 O4 1.385(4) . ?
C1 C13 1.453(4) . ?
C2 C3 1.379(4) . ?
C2 O4 1.383(4) . ?
C2 C7 1.391(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.433(4) . ?
C8 C13 1.344(4) . ?
C8 O5 1.372(3) . ?
C9 N2 1.311(4) . ?
C9 O5 1.358(3) . ?
C9 C11 1.392(4) . ?
C10 N2 1.457(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.378(4) . ?
C11 C12 1.504(4) . ?
C12 C13 1.502(4) . ?
C12 C14 1.518(4) . ?
C12 H12 0.9800 . ?
C14 C22 1.328(4) . ?
C14 C15 1.454(4) . ?
C15 O2 1.225(3) . ?
C15 C16 1.477(4) . ?
C16 C21 1.387(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(4) . ?
C18 Cl1 1.740(3) . ?
C19 C20 1.362(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9300 . ?
C21 O1 1.369(3) . ?
C22 O1 1.350(3) . ?
C22 H22 0.9300 . ?
C23 Cl3 1.737(5) . ?
C23 Cl4 1.744(5) . ?
C23 Cl2 1.743(5) . ?
C23 H23 0.9800 . ?
N1 O7 1.236(3) . ?
N1 O6 1.266(3) . ?
N2 H2 0.8600 . ?

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
O3 C1 O4 117.3(3) . . ?
O3 C1 C13 125.8(3) . . ?
O4 C1 C13 116.9(3) . . ?
C3 C2 O4 117.4(3) . . ?
C3 C2 C7 121.5(3) . . ?
O4 C2 C7 121.2(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 118.9(3) . . ?
C2 C7 C8 116.5(3) . . ?
C6 C7 C8 124.6(3) . . ?
C13 C8 O5 122.9(2) . . ?
C13 C8 C7 123.1(3) . . ?
O5 C8 C7 114.0(2) . . ?
N2 C9 O5 111.8(2) . . ?
N2 C9 C11 128.3(3) . . ?
O5 C9 C11 119.9(2) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C9 120.6(2) . . ?
N1 C11 C12 116.3(2) . . ?
C9 C11 C12 123.1(2) . . ?
C13 C12 C11 108.8(2) . . ?
C13 C12 C14 111.9(2) . . ?
C11 C12 C14 112.5(2) . . ?
C13 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C8 C13 C1 119.5(3) . . ?
C8 C13 C12 122.1(2) . . ?
C1 C13 C12 118.3(2) . . ?
C22 C14 C15 120.2(2) . . ?
C22 C14 C12 118.9(2) . . ?
C15 C14 C12 120.8(2) . . ?
O2 C15 C14 123.3(2) . . ?
O2 C15 C16 122.4(3) . . ?
C14 C15 C16 114.3(2) . . ?
C21 C16 C17 118.4(2) . . ?
C21 C16 C15 119.8(2) . . ?
C17 C16 C15 121.8(2) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 Cl1 120.6(2) . . ?
C19 C18 Cl1 118.0(2) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
O1 C21 C20 116.0(3) . . ?
O1 C21 C16 122.1(2) . . ?
C20 C21 C16 121.9(3) . . ?
C14 C22 O1 125.6(3) . . ?
C14 C22 H22 117.2 . . ?
O1 C22 H22 117.2 . . ?
Cl3 C23 Cl4 112.0(3) . . ?
Cl3 C23 Cl2 109.4(2) . . ?
Cl4 C23 Cl2 111.7(3) . . ?
Cl3 C23 H23 107.9 . . ?
Cl4 C23 H23 107.9 . . ?
Cl2 C23 H23 107.9 . . ?
O7 N1 O6 120.7(2) . . ?
O7 N1 C11 119.6(2) . . ?
O6 N1 C11 119.7(2) . . ?
C9 N2 C10 125.4(3) . . ?
C9 N2 H2 117.3 . . ?
C10 N2 H2 117.3 . . ?
C22 O1 C21 117.9(2) . . ?
C2 O4 C1 122.5(2) . . ?
C9 O5 C8 119.7(2) . . ?

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
O4 C2 C3 C4 -177.9(3) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
O4 C2 C7 C6 178.0(2) . . . . ?
C3 C2 C7 C8 178.8(3) . . . . ?
O4 C2 C7 C8 -3.2(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C2 C7 C8 C13 0.4(4) . . . . ?
C6 C7 C8 C13 179.2(3) . . . . ?
C2 C7 C8 O5 -180.0(2) . . . . ?
C6 C7 C8 O5 -1.2(4) . . . . ?
N2 C9 C11 N1 -3.6(5) . . . . ?
O5 C9 C11 N1 174.8(2) . . . . ?
N2 C9 C11 C12 177.8(3) . . . . ?
O5 C9 C11 C12 -3.7(4) . . . . ?
N1 C11 C12 C13 -161.8(2) . . . . ?
C9 C11 C12 C13 16.9(4) . . . . ?
N1 C11 C12 C14 73.6(3) . . . . ?
C9 C11 C12 C14 -107.8(3) . . . . ?
O5 C8 C13 C1 -175.4(2) . . . . ?
C7 C8 C13 C1 4.2(4) . . . . ?
O5 C8 C13 C12 4.0(4) . . . . ?
C7 C8 C13 C12 -176.5(2) . . . . ?
O3 C1 C13 C8 173.3(3) . . . . ?
O4 C1 C13 C8 -6.0(4) . . . . ?
O3 C1 C13 C12 -6.0(4) . . . . ?
O4 C1 C13 C12 174.6(2) . . . . ?
C11 C12 C13 C8 -16.9(3) . . . . ?
C14 C12 C13 C8 108.1(3) . . . . ?
C11 C12 C13 C1 162.5(2) . . . . ?
C14 C12 C13 C1 -72.6(3) . . . . ?
C13 C12 C14 C22 123.2(3) . . . . ?
C11 C12 C14 C22 -113.9(3) . . . . ?
C13 C12 C14 C15 -58.0(3) . . . . ?
C11 C12 C14 C15 64.9(3) . . . . ?
C22 C14 C15 O2 -179.7(3) . . . . ?
C12 C14 C15 O2 1.5(4) . . . . ?
C22 C14 C15 C16 -0.1(4) . . . . ?
C12 C14 C15 C16 -178.8(2) . . . . ?
O2 C15 C16 C21 177.6(3) . . . . ?
C14 C15 C16 C21 -2.1(4) . . . . ?
O2 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 179.6(2) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C17 C18 178.2(3) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 Cl1 -179.2(2) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
Cl1 C18 C19 C20 179.5(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 O1 179.0(3) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C17 C16 C21 O1 -178.7(3) . . . . ?
C15 C16 C21 O1 3.0(4) . . . . ?
C17 C16 C21 C20 0.4(5) . . . . ?
C15 C16 C21 C20 -177.9(3) . . . . ?
C15 C14 C22 O1 1.6(5) . . . . ?
C12 C14 C22 O1 -179.7(3) . . . . ?
C9 C11 N1 O7 -177.5(3) . . . . ?
C12 C11 N1 O7 1.1(4) . . . . ?
C9 C11 N1 O6 2.6(4) . . . . ?
C12 C11 N1 O6 -178.7(3) . . . . ?
O5 C9 N2 C10 -4.0(4) . . . . ?
C11 C9 N2 C10 174.6(3) . . . . ?
C14 C22 O1 C21 -0.9(5) . . . . ?
C20 C21 O1 C22 179.3(3) . . . . ?
C16 C21 O1 C22 -1.5(4) . . . . ?
C3 C2 O4 C1 179.3(3) . . . . ?
C7 C2 O4 C1 1.2(4) . . . . ?
O3 C1 O4 C2 -176.0(3) . . . . ?
C13 C1 O4 C2 3.4(4) . . . . ?
N2 C9 O5 C8 167.0(2) . . . . ?
C11 C9 O5 C8 -11.7(4) . . . . ?
C13 C8 O5 C9 11.8(4) . . . . ?
C7 C8 O5 C9 -167.8(2) . . . . ?

#=====================================================================
#                         END of CIF
# =====================================================================


