# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_vm878

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H13 N O3'
_chemical_formula_sum            'C20 H13 N O3'
_chemical_formula_weight         315.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   23.2721(5)
_cell_length_b                   3.89850(10)
_cell_length_c                   16.3943(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1487.39(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6377
_cell_measurement_theta_min      3.2947
_cell_measurement_theta_max      76.2851

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2655
_exptl_crystal_size_mid          0.1520
_exptl_crystal_size_min          0.0998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      109.8(3)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8419
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         76.48
_reflns_number_total             3011
_reflns_number_gt                2987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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^)+(0.0422P)^2^+0.2979P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_number_reflns         3011
_refine_ls_number_parameters     220
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_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
O14 O 0.49906(4) 0.6872(2) 0.80055(6) 0.0229(2) Uani 1 1 d . . .
O22 O 0.21995(4) 0.4527(3) 0.78170(6) 0.0248(2) Uani 1 1 d . . .
O23 O 0.15397(4) 0.2022(2) 0.70257(6) 0.0236(2) Uani 1 1 d . . .
N1 N 0.38665(4) 0.3247(3) 0.76269(7) 0.0163(2) Uani 1 1 d . . .
C13 C 0.33576(5) 0.1559(3) 0.76410(8) 0.0167(2) Uani 1 1 d . . .
C5 C 0.52789(5) 0.5868(4) 0.98379(8) 0.0213(3) Uani 1 1 d . . .
H5 H 0.5591 0.7058 0.9594 0.026 Uiso 1 1 calc R . .
C16 C 0.34617(6) -0.0241(3) 0.62191(8) 0.0208(3) Uani 1 1 d . . .
H16 H 0.3856 -0.0572 0.6345 0.025 Uiso 1 1 calc R . .
C15 C 0.30917(5) 0.0957(3) 0.68247(7) 0.0175(2) Uani 1 1 d . . .
C21 C 0.20840(5) 0.2807(3) 0.72291(8) 0.0185(2) Uani 1 1 d . . .
C7 C 0.48171(6) 0.3353(4) 1.10225(8) 0.0237(3) Uani 1 1 d . . .
H7 H 0.4825 0.2851 1.1589 0.028 Uiso 1 1 calc R . .
C2 C 0.41286(5) 0.3550(3) 0.83436(7) 0.0166(2) Uani 1 1 d . . .
C4 C 0.48096(5) 0.4841(3) 0.93810(7) 0.0181(3) Uani 1 1 d . . .
C20 C 0.25054(5) 0.1363(3) 0.66329(8) 0.0178(2) Uani 1 1 d . . .
C6 C 0.52777(6) 0.5092(4) 1.06728(8) 0.0246(3) Uani 1 1 d . . .
H6 H 0.5594 0.5759 1.1003 0.029 Uiso 1 1 calc R . .
C8 C 0.43445(6) 0.2330(3) 1.05583(8) 0.0211(3) Uani 1 1 d . . .
H8 H 0.4030 0.1158 1.0801 0.025 Uiso 1 1 calc R . .
C9 C 0.43486(5) 0.3077(3) 0.97338(7) 0.0176(3) Uani 1 1 d . . .
C12 C 0.31238(5) 0.0167(3) 0.83553(8) 0.0182(2) Uani 1 1 d . . .
H12 H 0.2767 -0.1018 0.8334 0.022 Uiso 1 1 calc R . .
C24 C 0.11053(5) 0.3450(4) 0.75573(10) 0.0274(3) Uani 1 1 d . . .
H24B H 0.1161 0.2572 0.8112 0.041 Uiso 1 1 calc R . .
H24A H 0.0724 0.2788 0.7360 0.041 Uiso 1 1 calc R . .
H24C H 0.1138 0.5956 0.7560 0.041 Uiso 1 1 calc R . .
C19 C 0.23144(6) 0.0568(3) 0.58451(8) 0.0218(3) Uani 1 1 d . . .
H19 H 0.1918 0.0780 0.5719 0.026 Uiso 1 1 calc R . .
C10 C 0.39280(5) 0.2265(3) 0.90875(7) 0.0163(2) Uani 1 1 d . . .
C3 C 0.46956(5) 0.5330(3) 0.84915(7) 0.0168(2) Uani 1 1 d . . .
C17 C 0.32681(6) -0.0962(4) 0.54377(8) 0.0235(3) Uani 1 1 d . . .
H17 H 0.3529 -0.1755 0.5034 0.028 Uiso 1 1 calc R . .
C18 C 0.26908(6) -0.0517(4) 0.52483(8) 0.0240(3) Uani 1 1 d . . .
H18 H 0.2556 -0.0958 0.4711 0.029 Uiso 1 1 calc R . .
C11 C 0.34100(5) 0.0508(3) 0.90930(7) 0.0179(2) Uani 1 1 d . . .
H11 H 0.3257 -0.0424 0.9583 0.021 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
O14 0.0192(4) 0.0293(5) 0.0203(4) 0.0011(4) 0.0022(3) -0.0045(4)
O22 0.0200(4) 0.0260(5) 0.0285(5) -0.0073(4) -0.0024(4) -0.0006(4)
O23 0.0154(4) 0.0263(5) 0.0292(5) -0.0027(4) -0.0023(4) -0.0013(3)
N1 0.0158(4) 0.0164(5) 0.0166(4) 0.0001(4) -0.0009(4) 0.0015(4)
C13 0.0155(5) 0.0154(5) 0.0191(5) -0.0013(5) -0.0018(5) 0.0027(4)
C5 0.0185(6) 0.0199(6) 0.0254(6) -0.0031(5) -0.0034(5) 0.0012(5)
C16 0.0196(6) 0.0204(6) 0.0225(6) -0.0013(5) -0.0010(5) -0.0009(5)
C15 0.0187(6) 0.0144(5) 0.0193(6) 0.0010(5) -0.0017(4) -0.0021(4)
C21 0.0174(5) 0.0149(6) 0.0232(6) 0.0039(5) -0.0041(5) -0.0014(5)
C7 0.0313(7) 0.0233(7) 0.0164(6) -0.0020(5) -0.0049(5) 0.0071(5)
C2 0.0149(5) 0.0164(6) 0.0184(5) -0.0009(5) 0.0001(4) 0.0015(4)
C4 0.0194(6) 0.0173(6) 0.0177(6) -0.0017(5) -0.0009(4) 0.0032(5)
C20 0.0186(5) 0.0134(5) 0.0214(6) 0.0030(5) -0.0025(5) -0.0020(4)
C6 0.0259(7) 0.0227(7) 0.0252(7) -0.0060(5) -0.0096(5) 0.0046(5)
C8 0.0257(6) 0.0213(6) 0.0164(5) 0.0003(5) 0.0009(5) 0.0032(5)
C9 0.0183(6) 0.0170(6) 0.0176(6) -0.0026(4) -0.0004(4) 0.0034(4)
C12 0.0160(5) 0.0160(6) 0.0225(6) 0.0006(5) 0.0004(5) -0.0004(4)
C24 0.0171(6) 0.0289(7) 0.0362(7) -0.0031(6) 0.0018(5) -0.0002(5)
C19 0.0213(6) 0.0204(6) 0.0236(6) 0.0033(5) -0.0055(5) -0.0038(5)
C10 0.0161(5) 0.0153(5) 0.0174(6) -0.0001(5) -0.0004(4) 0.0043(4)
C3 0.0148(5) 0.0185(6) 0.0173(6) -0.0016(5) 0.0002(4) 0.0022(4)
C17 0.0263(7) 0.0231(6) 0.0210(6) -0.0040(5) 0.0021(5) -0.0028(5)
C18 0.0289(6) 0.0239(7) 0.0191(5) -0.0015(5) -0.0054(5) -0.0058(5)
C11 0.0190(6) 0.0170(6) 0.0177(6) 0.0012(5) 0.0022(4) 0.0010(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
O14 C3 1.2115(16) . ?
O22 C21 1.2045(16) . ?
O23 C21 1.3451(14) . ?
O23 C24 1.4463(17) . ?
N1 C2 1.3293(16) . ?
N1 C13 1.3549(15) . ?
C13 C12 1.4008(18) . ?
C13 C15 1.4931(16) . ?
C5 C4 1.3835(17) . ?
C5 C6 1.4019(19) . ?
C5 H5 0.9500 . ?
C16 C17 1.3868(17) . ?
C16 C15 1.3947(18) . ?
C16 H16 0.9500 . ?
C15 C20 1.4091(16) . ?
C21 C20 1.4946(18) . ?
C7 C6 1.392(2) . ?
C7 C8 1.3957(18) . ?
C7 H7 0.9500 . ?
C2 C10 1.3987(16) . ?
C2 C3 1.5104(16) . ?
C4 C9 1.3996(18) . ?
C4 C3 1.4946(15) . ?
C20 C19 1.4007(17) . ?
C6 H6 0.9500 . ?
C8 C9 1.3826(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4768(17) . ?
C12 C11 1.3872(17) . ?
C12 H12 0.9500 . ?
C24 H24B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24C 0.9800 . ?
C19 C18 1.3797(19) . ?
C19 H19 0.9500 . ?
C10 C11 1.3864(18) . ?
C17 C18 1.3898(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?

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
C21 O23 C24 114.91(10) . . ?
C2 N1 C13 115.42(11) . . ?
N1 C13 C12 122.82(11) . . ?
N1 C13 C15 115.05(11) . . ?
C12 C13 C15 121.82(11) . . ?
C4 C5 C6 117.68(12) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C17 C16 C15 121.66(12) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C15 C20 118.47(11) . . ?
C16 C15 C13 115.77(11) . . ?
C20 C15 C13 125.71(11) . . ?
O22 C21 O23 122.36(12) . . ?
O22 C21 C20 125.91(11) . . ?
O23 C21 C20 111.71(10) . . ?
C6 C7 C8 121.43(12) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
N1 C2 C10 125.85(11) . . ?
N1 C2 C3 125.71(11) . . ?
C10 C2 C3 108.44(10) . . ?
C5 C4 C9 121.58(11) . . ?
C5 C4 C3 129.16(12) . . ?
C9 C4 C3 109.26(11) . . ?
C19 C20 C15 119.22(12) . . ?
C19 C20 C21 118.56(11) . . ?
C15 C20 C21 122.13(11) . . ?
C7 C6 C5 120.59(12) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C9 C8 C7 117.88(12) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C4 120.84(12) . . ?
C8 C9 C10 130.68(12) . . ?
C4 C9 C10 108.47(10) . . ?
C11 C12 C13 120.34(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O23 C24 H24B 109.5 . . ?
O23 C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
C18 C19 C20 121.34(12) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C11 C10 C2 118.22(11) . . ?
C11 C10 C9 132.64(11) . . ?
C2 C10 C9 109.12(11) . . ?
O14 C3 C4 127.19(11) . . ?
O14 C3 C2 128.14(12) . . ?
C4 C3 C2 104.66(10) . . ?
C16 C17 C18 119.68(12) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.58(12) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C10 C11 C12 117.34(11) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?

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
C2 N1 C13 C12 -1.05(17) . . . . ?
C2 N1 C13 C15 -174.79(10) . . . . ?
C17 C16 C15 C20 1.36(19) . . . . ?
C17 C16 C15 C13 178.88(12) . . . . ?
N1 C13 C15 C16 45.36(15) . . . . ?
C12 C13 C15 C16 -128.45(13) . . . . ?
N1 C13 C15 C20 -137.33(13) . . . . ?
C12 C13 C15 C20 48.86(18) . . . . ?
C24 O23 C21 O22 1.06(18) . . . . ?
C24 O23 C21 C20 -177.65(11) . . . . ?
C13 N1 C2 C10 0.74(17) . . . . ?
C13 N1 C2 C3 -179.56(11) . . . . ?
C6 C5 C4 C9 -0.2(2) . . . . ?
C6 C5 C4 C3 179.68(13) . . . . ?
C16 C15 C20 C19 -0.23(18) . . . . ?
C13 C15 C20 C19 -177.47(12) . . . . ?
C16 C15 C20 C21 -176.66(12) . . . . ?
C13 C15 C20 C21 6.09(19) . . . . ?
O22 C21 C20 C19 -156.32(13) . . . . ?
O23 C21 C20 C19 22.34(16) . . . . ?
O22 C21 C20 C15 20.1(2) . . . . ?
O23 C21 C20 C15 -161.20(11) . . . . ?
C8 C7 C6 C5 0.0(2) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 C4 -0.79(19) . . . . ?
C7 C8 C9 C10 178.09(12) . . . . ?
C5 C4 C9 C8 0.69(19) . . . . ?
C3 C4 C9 C8 -179.22(12) . . . . ?
C5 C4 C9 C10 -178.41(11) . . . . ?
C3 C4 C9 C10 1.68(14) . . . . ?
N1 C13 C12 C11 0.69(19) . . . . ?
C15 C13 C12 C11 174.01(11) . . . . ?
C15 C20 C19 C18 -1.71(19) . . . . ?
C21 C20 C19 C18 174.85(12) . . . . ?
N1 C2 C10 C11 -0.04(18) . . . . ?
C3 C2 C10 C11 -179.78(10) . . . . ?
N1 C2 C10 C9 178.83(11) . . . . ?
C3 C2 C10 C9 -0.91(13) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C4 C9 C10 C11 178.17(13) . . . . ?
C8 C9 C10 C2 -179.46(13) . . . . ?
C4 C9 C10 C2 -0.47(14) . . . . ?
C5 C4 C3 O14 -3.3(2) . . . . ?
C9 C4 C3 O14 176.64(13) . . . . ?
C5 C4 C3 C2 177.94(13) . . . . ?
C9 C4 C3 C2 -2.16(13) . . . . ?
N1 C2 C3 O14 3.3(2) . . . . ?
C10 C2 C3 O14 -176.94(12) . . . . ?
N1 C2 C3 C4 -177.89(12) . . . . ?
C10 C2 C3 C4 1.85(13) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C20 C19 C18 C17 2.5(2) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C2 C10 C11 C12 -0.37(17) . . . . ?
C9 C10 C11 C12 -178.91(12) . . . . ?
C13 C12 C11 C10 0.06(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        76.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 945526'