# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 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.
#
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#  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
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#  data retrieval see:
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#  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.
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data_8b
_audit_creation_date             2013-08-08
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        9-
_chemical_formula_moiety         'C23 H14 O'
_chemical_formula_sum            'C23 H14 O'
_chemical_formula_weight         306.34
_chemical_absolute_configuration unk
_chemical_melting_point          ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   4.8868(5)
_cell_length_b                   16.136(3)
_cell_length_c                   19.0524(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1502.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    957
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9310
_cell_measurement_theta_min      4.1618
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5021
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9836
_diffrn_measured_fraction_theta_max 0.8962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00   11.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   37.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   37.0000 -180.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018838000
_diffrn_orient_matrix_UB_12      -0.0365620000
_diffrn_orient_matrix_UB_13      0.0206525000
_diffrn_orient_matrix_UB_21      -0.0128456000
_diffrn_orient_matrix_UB_22      0.0243676000
_diffrn_orient_matrix_UB_23      0.0308465000
_diffrn_orient_matrix_UB_31      -0.1445810000
_diffrn_orient_matrix_UB_32      -0.0016852000
_diffrn_orient_matrix_UB_33      -0.0029464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1862
_reflns_number_total             3207
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1199P)²+0.1110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2324
_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. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C1(H1), C3(H3), C6(H6), C5(H5), C4(H4), C2(H2), C12(H12),
 C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C16 C -0.1078(7) -0.1856(2) -0.1558(2) 0.0476(9) Uani 1 1 d . . .
C18 C -0.1711(8) -0.2564(2) -0.2676(2) 0.0500(10) Uani 1 1 d . . .
O1 O -0.3478(6) -0.06841(17) -0.12531(15) 0.0612(8) Uani 1 1 d . . .
C22 C -0.1057(9) -0.3210(2) -0.3156(2) 0.0580(12) Uani 1 1 d . . .
C8 C -0.6526(8) -0.0738(2) -0.2583(2) 0.0539(10) Uani 1 1 d . . .
H8 H -0.7002 -0.0316 -0.2273 0.065 Uiso 1 1 calc R . .
C19 C -0.3735(8) -0.1959(2) -0.2870(2) 0.0473(9) Uani 1 1 d . . .
C15 C -0.3032(8) -0.1303(2) -0.1751(2) 0.0457(9) Uani 1 1 d . . .
C21 C -0.5044(9) -0.2012(3) -0.3534(2) 0.0555(10) Uani 1 1 d . . .
C20 C -0.4480(8) -0.1317(2) -0.2401(2) 0.0485(9) Uani 1 1 d . . .
C7 C -0.7813(8) -0.0805(3) -0.3226(2) 0.0621(12) Uani 1 1 d . . .
H7 H -0.9188 -0.0433 -0.3345 0.075 Uiso 1 1 calc R . .
C1 C 0.1581(10) -0.3139(3) -0.1853(2) 0.0615(11) Uani 1 1 d . . .
H1 H 0.2478 -0.3120 -0.1423 0.074 Uiso 1 1 calc R . .
C17 C -0.0378(8) -0.2533(2) -0.2015(2) 0.0508(10) Uani 1 1 d . . .
C3 C 0.0895(10) -0.3803(3) -0.2960(3) 0.0708(14) Uani 1 1 d . . .
H3 H 0.1320 -0.4232 -0.3267 0.085 Uiso 1 1 calc R . .
C6 C -0.7075(9) -0.1426(3) -0.3700(3) 0.0649(12) Uani 1 1 d . . .
H6 H -0.7943 -0.1452 -0.4134 0.078 Uiso 1 1 calc R . .
C14 C -0.1694(10) -0.0873(3) -0.0726(2) 0.0599(11) Uani 1 1 d . . .
C5 C -0.4246(10) -0.2642(3) -0.4003(2) 0.0713(14) Uani 1 1 d . . .
H5 H -0.5034 -0.2662 -0.4447 0.086 Uiso 1 1 calc R . .
C4 C -0.2360(10) -0.3219(3) -0.3824(3) 0.0725(14) Uani 1 1 d . . .
H4 H -0.1905 -0.3631 -0.4145 0.087 Uiso 1 1 calc R . .
C2 C 0.2190(10) -0.3760(3) -0.2321(3) 0.0676(13) Uani 1 1 d . . .
H2 H 0.3496 -0.4156 -0.2204 0.081 Uiso 1 1 calc R . .
C13 C -0.0147(9) -0.1596(3) -0.0873(2) 0.0588(12) Uani 1 1 d . . .
C12 C 0.1679(10) -0.1831(3) -0.0367(3) 0.0779(14) Uani 1 1 d . . .
H12 H 0.2779 -0.2292 -0.0443 0.093 Uiso 1 1 calc R . .
C11 C 0.1932(11) -0.1383(3) 0.0274(3) 0.0753(14) Uani 1 1 d . . .
H11 H 0.3128 -0.1552 0.0626 0.090 Uiso 1 1 calc R . .
C9 C -0.1523(10) -0.0374(3) -0.0099(3) 0.0706(13) Uani 1 1 d . . .
C23 C -0.3257(10) 0.0352(3) -0.0022(3) 0.0778(14) Uani 1 1 d . . .
H23A H -0.5144 0.0188 -0.0043 0.117 Uiso 1 1 calc R . .
H23B H -0.2876 0.0736 -0.0395 0.117 Uiso 1 1 calc R . .
H23C H -0.2897 0.0612 0.0421 0.117 Uiso 1 1 calc R . .
C10 C 0.0346(11) -0.0699(3) 0.0348(3) 0.0825(15) Uani 1 1 d . . .
H10 H 0.0577 -0.0410 0.0766 0.099 Uiso 1 1 calc R . .


_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
C16 C15 1.358(5) . ?
C16 C17 1.439(5) . ?
C16 C13 1.444(6) . ?
C18 C22 1.423(5) . ?
C18 C19 1.438(5) . ?
C18 C17 1.419(6) . ?
O1 C15 1.394(4) . ?
O1 C14 1.365(6) . ?
C22 C3 1.402(6) . ?
C22 C4 1.423(7) . ?
C8 H8 0.9300 . ?
C8 C20 1.412(5) . ?
C8 C7 1.381(6) . ?
C19 C21 1.420(6) . ?
C19 C20 1.416(5) . ?
C15 C20 1.428(5) . ?
C21 C6 1.406(6) . ?
C21 C5 1.409(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(6) . ?
C1 H1 0.9300 . ?
C1 C17 1.403(5) . ?
C1 C2 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.374(7) . ?
C6 H6 0.9300 . ?
C14 C13 1.418(6) . ?
C14 C9 1.443(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.354(7) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C13 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.425(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.356(7) . ?
C9 C23 1.454(6) . ?
C9 C10 1.354(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10 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
C15 C16 C17 120.1(4) . . ?
C15 C16 C13 106.0(4) . . ?
C17 C16 C13 133.9(4) . . ?
C22 C18 C19 119.1(4) . . ?
C17 C18 C22 119.5(4) . . ?
C17 C18 C19 121.4(3) . . ?
C14 O1 C15 103.9(3) . . ?
C18 C22 C4 118.8(4) . . ?
C3 C22 C18 118.8(4) . . ?
C3 C22 C4 122.3(4) . . ?
C20 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C20 119.1(4) . . ?
C21 C19 C18 119.9(4) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 C21 119.3(4) . . ?
C16 C15 O1 113.4(3) . . ?
C16 C15 C20 125.0(3) . . ?
O1 C15 C20 121.6(3) . . ?
C6 C21 C19 118.5(4) . . ?
C6 C21 C5 122.6(4) . . ?
C5 C21 C19 118.9(4) . . ?
C8 C20 C19 120.8(4) . . ?
C8 C20 C15 123.6(4) . . ?
C19 C20 C15 115.6(3) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C17 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C17 120.8(4) . . ?
C18 C17 C16 117.1(3) . . ?
C1 C17 C16 123.9(4) . . ?
C1 C17 C18 119.0(4) . . ?
C22 C3 H3 119.5 . . ?
C2 C3 C22 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C21 C6 H6 119.4 . . ?
C7 C6 C21 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
O1 C14 C13 112.3(4) . . ?
O1 C14 C9 121.5(4) . . ?
C13 C14 C9 126.3(5) . . ?
C21 C5 H5 119.1 . . ?
C4 C5 C21 121.7(5) . . ?
C4 C5 H5 119.1 . . ?
C22 C4 H4 119.3 . . ?
C5 C4 C22 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C14 C13 C16 104.5(4) . . ?
C12 C13 C16 139.7(5) . . ?
C12 C13 C14 115.9(4) . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C12 C11 H11 121.6 . . ?
C10 C11 C12 116.9(5) . . ?
C10 C11 H11 121.6 . . ?
C14 C9 C23 119.9(5) . . ?
C10 C9 C14 110.1(5) . . ?
C10 C9 C23 130.0(5) . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C10 H10 115.3 . . ?
C9 C10 C11 129.4(6) . . ?
C9 C10 H10 115.3 . . ?

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
C16 C15 C20 C8 179.2(3) . . . . ?
C16 C15 C20 C19 -1.0(5) . . . . ?
C16 C13 C12 C11 -178.8(5) . . . . ?
C18 C22 C3 C2 -0.8(6) . . . . ?
C18 C22 C4 C5 -1.7(6) . . . . ?
C18 C19 C21 C6 178.1(3) . . . . ?
C18 C19 C21 C5 -2.5(6) . . . . ?
C18 C19 C20 C8 -178.1(3) . . . . ?
C18 C19 C20 C15 2.1(5) . . . . ?
O1 C15 C20 C8 -2.6(6) . . . . ?
O1 C15 C20 C19 177.3(3) . . . . ?
O1 C14 C13 C16 0.8(4) . . . . ?
O1 C14 C13 C12 -179.6(3) . . . . ?
O1 C14 C9 C23 -0.6(6) . . . . ?
O1 C14 C9 C10 178.7(4) . . . . ?
C22 C18 C19 C21 -0.2(5) . . . . ?
C22 C18 C19 C20 178.7(3) . . . . ?
C22 C18 C17 C16 178.7(3) . . . . ?
C22 C18 C17 C1 0.7(5) . . . . ?
C22 C3 C2 C1 0.8(7) . . . . ?
C8 C7 C6 C21 1.3(6) . . . . ?
C19 C18 C22 C3 -179.3(3) . . . . ?
C19 C18 C22 C4 2.2(5) . . . . ?
C19 C18 C17 C16 -1.9(5) . . . . ?
C19 C18 C17 C1 -180.0(3) . . . . ?
C19 C21 C6 C7 -0.2(6) . . . . ?
C19 C21 C5 C4 3.1(6) . . . . ?
C15 C16 C17 C18 3.1(5) . . . . ?
C15 C16 C17 C1 -179.0(4) . . . . ?
C15 C16 C13 C14 -0.8(4) . . . . ?
C15 C16 C13 C12 179.7(5) . . . . ?
C15 O1 C14 C13 -0.4(4) . . . . ?
C15 O1 C14 C9 -179.7(3) . . . . ?
C21 C19 C20 C8 0.8(5) . . . . ?
C21 C19 C20 C15 -179.1(3) . . . . ?
C21 C5 C4 C22 -1.0(7) . . . . ?
C20 C8 C7 C6 -1.3(6) . . . . ?
C20 C19 C21 C6 -0.8(5) . . . . ?
C20 C19 C21 C5 178.7(4) . . . . ?
C7 C8 C20 C19 0.3(5) . . . . ?
C7 C8 C20 C15 -179.9(4) . . . . ?
C17 C16 C15 O1 180.0(3) . . . . ?
C17 C16 C15 C20 -1.7(5) . . . . ?
C17 C16 C13 C14 179.9(4) . . . . ?
C17 C16 C13 C12 0.4(8) . . . . ?
C17 C18 C22 C3 0.1(5) . . . . ?
C17 C18 C22 C4 -178.4(4) . . . . ?
C17 C18 C19 C21 -179.5(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C17 C1 C2 C3 0.0(7) . . . . ?
C3 C22 C4 C5 179.9(4) . . . . ?
C6 C21 C5 C4 -177.5(4) . . . . ?
C14 O1 C15 C16 -0.1(4) . . . . ?
C14 O1 C15 C20 -178.5(3) . . . . ?
C14 C13 C12 C11 1.7(6) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
C5 C21 C6 C7 -179.7(4) . . . . ?
C4 C22 C3 C2 177.6(4) . . . . ?
C2 C1 C17 C16 -178.6(4) . . . . ?
C2 C1 C17 C18 -0.7(6) . . . . ?
C13 C16 C15 O1 0.5(4) . . . . ?
C13 C16 C15 C20 178.9(4) . . . . ?
C13 C16 C17 C18 -177.7(4) . . . . ?
C13 C16 C17 C1 0.2(6) . . . . ?
C13 C14 C9 C23 -179.8(4) . . . . ?
C13 C14 C9 C10 -0.5(6) . . . . ?
C13 C12 C11 C10 -2.2(7) . . . . ?
C12 C11 C10 C9 1.4(8) . . . . ?
C9 C14 C13 C16 -180.0(4) . . . . ?
C9 C14 C13 C12 -0.3(6) . . . . ?
C23 C9 C10 C11 179.2(5) . . . . ?

#END=====
_database_code_depnum_ccdc_archive 'CCDC 929911'
#######################################################################
#
#                 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_13
_audit_creation_date             2014-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H19 N O5'
_chemical_formula_sum            'C26 H19 N O5'
_chemical_formula_weight         425.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6817(5)
_cell_length_b                   10.0211(6)
_cell_length_c                   12.9825(9)
_cell_angle_alpha                109.182(6)
_cell_angle_beta                 97.305(5)
_cell_angle_gamma                99.853(5)
_cell_volume                     1030.43(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11732
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         4.129
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3271
_reflns_number_total             4804
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.1878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C20(H20), C3(H3), C23(H23), C8(H8), C22(H22), C9(H9),
 C19(H19), C10(H10), C1(H1A), C25(H25), C2(H2)
2.d X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O2 O 1.10617(13) 0.23317(13) 0.86876(10) 0.0398(3) Uani 1 1 d . . . . .
C15 C 0.66123(19) 0.20975(18) 0.68188(13) 0.0322(4) Uani 1 1 d . . . . .
C13 C 0.8360(2) 0.09974(18) 0.78044(14) 0.0345(4) Uani 1 1 d . . . . .
C14 C 0.78759(19) 0.32950(18) 0.70028(14) 0.0324(4) Uani 1 1 d . . . . .
O1 O 1.05165(16) 0.47094(15) 0.80488(13) 0.0470(4) Uani 1 1 d . . . . .
C16 C 0.5078(2) 0.2035(2) 0.62604(15) 0.0396(4) Uani 1 1 d . . . . .
C12 C 0.68875(19) 0.09034(18) 0.71482(14) 0.0332(4) Uani 1 1 d . . . . .
C4 C 0.94764(19) 0.24723(18) 0.82938(14) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.9096 0.3055 0.8936 0.041 Uiso 1 1 calc R . . . .
C18 C 1.3463(2) 0.3015(2) 0.99917(15) 0.0381(4) Uani 1 1 d . . . . .
O3 O 1.13418(17) 0.42137(18) 1.02851(12) 0.0659(5) Uani 1 1 d . . . . .
C6 C 0.7587(2) 0.4413(2) 0.66682(15) 0.0417(4) Uani 1 1 d . . . . .
H6 H 0.8415 0.5205 0.6792 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5658(2) -0.0364(2) 0.68311(16) 0.0427(4) Uani 1 1 d . . . . .
C5 C 0.95659(19) 0.32822(18) 0.74841(14) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.6055(2) 0.4367(2) 0.61418(17) 0.0501(5) Uani 1 1 d . . . . .
H7 H 0.5872 0.5138 0.5932 0.060 Uiso 1 1 calc R . . . .
C20 C 1.5806(2) 0.3676(2) 1.14194(17) 0.0470(5) Uani 1 1 d . . . . .
H20 H 1.6413 0.4271 1.2114 0.056 Uiso 1 1 calc R . . . .
C17 C 1.1858(2) 0.3275(2) 0.96818(15) 0.0412(4) Uani 1 1 d . . . . .
N1 N 1.7764(2) 0.2165(2) 1.12136(17) 0.0577(5) Uani 1 1 d . . . . .
C3 C 0.8635(2) -0.0180(2) 0.80637(17) 0.0479(5) Uani 1 1 d . . . . .
H3 H 0.9611 -0.0128 0.8482 0.057 Uiso 1 1 calc R . . . .
C21 C 1.6301(2) 0.2513(2) 1.07630(16) 0.0439(5) Uani 1 1 d . . . . .
C23 C 1.4025(2) 0.1879(2) 0.93287(16) 0.0486(5) Uani 1 1 d . . . . .
H23 H 1.3432 0.1286 0.8629 0.058 Uiso 1 1 calc R . . . .
C8 C 0.4830(2) 0.3202(2) 0.59350(16) 0.0486(5) Uani 1 1 d . . . . .
H8 H 0.3823 0.3179 0.5576 0.058 Uiso 1 1 calc R . . . .
C22 C 1.5478(2) 0.1632(2) 0.97150(17) 0.0519(5) Uani 1 1 d . . . . .
H22 H 1.5883 0.0889 0.9276 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3849(2) 0.0758(2) 0.59969(17) 0.0509(5) Uani 1 1 d . . . . .
H9 H 0.2831 0.0722 0.5646 0.061 Uiso 1 1 calc R . . . .
C24 C 1.0409(2) 0.2551(2) 0.65446(15) 0.0436(5) Uani 1 1 d . . . . .
H24A H 1.1477 0.2555 0.6876 0.052 Uiso 1 1 calc R . . . .
H24B H 0.9839 0.1547 0.6173 0.052 Uiso 1 1 calc R . . . .
C19 C 1.4383(2) 0.3937(2) 1.10210(16) 0.0453(5) Uani 1 1 d . . . . .
H19 H 1.4035 0.4733 1.1442 0.054 Uiso 1 1 calc R . . . .
C10 C 0.4130(2) -0.0388(2) 0.62448(18) 0.0528(5) Uani 1 1 d . . . . .
H10 H 0.3316 -0.1217 0.6032 0.063 Uiso 1 1 calc R . . . .
C1 C 0.5983(3) -0.1536(2) 0.71191(19) 0.0562(6) Uani 1 1 d . . . . .
H1A H 0.5189 -0.2378 0.6911 0.067 Uiso 1 1 calc R . . . .
C25 C 1.0529(2) 0.3240(3) 0.56980(19) 0.0552(5) Uani 1 1 d . . . . .
H25 H 1.0864 0.4245 0.5951 0.066 Uiso 1 1 calc R . . . .
C2 C 0.7433(3) -0.1462(2) 0.7694(2) 0.0591(6) Uani 1 1 d . . . . .
H2 H 0.7634 -0.2267 0.7846 0.071 Uiso 1 1 calc R . . . .
O5 O 1.8062(2) 0.2427(2) 1.22096(16) 0.0807(6) Uani 1 1 d . . . . .
O4 O 1.8596(2) 0.1666(3) 1.05904(17) 0.1025(8) Uani 1 1 d . . . . .
C26 C 1.0198(3) 0.2540(4) 0.4620(2) 0.0785(8) Uani 1 1 d . . . . .
H26A H 0.9860 0.1535 0.4335 0.094 Uiso 1 1 calc R . . . .
H26B H 1.0302 0.3050 0.4140 0.094 Uiso 1 1 calc R . . . .
H1 H 1.004(4) 0.514(3) 0.855(3) 0.100(11) Uiso 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
O2 C4 1.4526(18) . ?
O2 C17 1.336(2) . ?
C15 C14 1.413(2) . ?
C15 C16 1.414(2) . ?
C15 C12 1.442(2) . ?
C13 C12 1.414(2) . ?
C13 C4 1.504(2) . ?
C13 C3 1.378(2) . ?
C14 C6 1.376(2) . ?
C14 C5 1.524(2) . ?
O1 C5 1.420(2) . ?
O1 H1 0.85(3) . ?
C16 C8 1.407(3) . ?
C16 C9 1.430(3) . ?
C12 C11 1.415(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.526(2) . ?
C18 C17 1.491(2) . ?
C18 C23 1.389(3) . ?
C18 C19 1.393(3) . ?
O3 C17 1.203(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(3) . ?
C11 C10 1.435(3) . ?
C11 C1 1.404(3) . ?
C5 C24 1.544(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(3) . ?
C20 C19 1.378(3) . ?
N1 C21 1.474(2) . ?
N1 O5 1.215(2) . ?
N1 O4 1.197(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.406(3) . ?
C21 C22 1.374(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(3) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.342(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.482(3) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C2 1.357(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.310(3) . ?
C2 H2 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 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
C17 O2 C4 117.69(12) . . ?
C14 C15 C16 119.79(15) . . ?
C14 C15 C12 120.63(14) . . ?
C16 C15 C12 119.52(15) . . ?
C12 C13 C4 116.20(14) . . ?
C3 C13 C12 119.98(17) . . ?
C3 C13 C4 123.42(16) . . ?
C15 C14 C5 119.73(14) . . ?
C6 C14 C15 119.52(15) . . ?
C6 C14 C5 120.57(15) . . ?
C5 O1 H1 107(2) . . ?
C15 C16 C9 118.97(17) . . ?
C8 C16 C15 118.91(17) . . ?
C8 C16 C9 122.05(17) . . ?
C13 C12 C15 120.71(15) . . ?
C13 C12 C11 119.63(16) . . ?
C11 C12 C15 119.64(16) . . ?
O2 C4 C13 109.58(13) . . ?
O2 C4 H4 108.0 . . ?
O2 C4 C5 109.50(13) . . ?
C13 C4 H4 108.0 . . ?
C13 C4 C5 113.54(14) . . ?
C5 C4 H4 108.0 . . ?
C23 C18 C17 123.02(16) . . ?
C23 C18 C19 120.00(16) . . ?
C19 C18 C17 116.92(16) . . ?
C14 C6 H6 119.7 . . ?
C14 C6 C7 120.61(18) . . ?
C7 C6 H6 119.7 . . ?
C12 C11 C10 118.60(18) . . ?
C1 C11 C12 118.42(18) . . ?
C1 C11 C10 122.97(18) . . ?
C14 C5 C4 108.50(13) . . ?
C14 C5 C24 110.44(14) . . ?
O1 C5 C14 111.71(13) . . ?
O1 C5 C4 109.46(14) . . ?
O1 C5 C24 105.99(14) . . ?
C4 C5 C24 110.74(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.55(17) . . ?
C8 C7 H7 119.7 . . ?
C21 C20 H20 120.9 . . ?
C21 C20 C19 118.14(18) . . ?
C19 C20 H20 120.9 . . ?
O2 C17 C18 112.51(14) . . ?
O3 C17 O2 124.67(16) . . ?
O3 C17 C18 122.78(17) . . ?
O5 N1 C21 117.30(19) . . ?
O4 N1 C21 118.80(19) . . ?
O4 N1 O5 123.90(19) . . ?
C13 C3 H3 120.1 . . ?
C13 C3 C2 119.78(19) . . ?
C2 C3 H3 120.1 . . ?
C20 C21 N1 118.51(18) . . ?
C20 C21 C22 123.20(17) . . ?
C22 C21 N1 118.26(18) . . ?
C18 C23 H23 120.1 . . ?
C18 C23 C22 119.72(18) . . ?
C22 C23 H23 120.1 . . ?
C16 C8 H8 119.7 . . ?
C7 C8 C16 120.58(17) . . ?
C7 C8 H8 119.7 . . ?
C21 C22 C23 118.31(18) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C16 C9 H9 119.3 . . ?
C10 C9 C16 121.48(18) . . ?
C10 C9 H9 119.3 . . ?
C5 C24 H24A 108.5 . . ?
C5 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C5 115.01(16) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.43(18) . . ?
C20 C19 H19 119.8 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.59(18) . . ?
C9 C10 H10 119.2 . . ?
C11 C1 H1A 119.4 . . ?
C2 C1 C11 121.26(19) . . ?
C2 C1 H1A 119.4 . . ?
C24 C25 H25 117.5 . . ?
C26 C25 C24 125.0(2) . . ?
C26 C25 H25 117.5 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.72(19) . . ?
C1 C2 H2 119.6 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?

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 C4 C5 C14 174.90(12) . . . . ?
O2 C4 C5 O1 -62.97(17) . . . . ?
O2 C4 C5 C24 53.53(18) . . . . ?
C15 C14 C6 C7 -0.4(3) . . . . ?
C15 C14 C5 O1 -154.61(15) . . . . ?
C15 C14 C5 C4 -33.9(2) . . . . ?
C15 C14 C5 C24 87.70(19) . . . . ?
C15 C16 C8 C7 0.9(3) . . . . ?
C15 C16 C9 C10 -1.5(3) . . . . ?
C15 C12 C11 C10 -3.8(2) . . . . ?
C15 C12 C11 C1 177.10(16) . . . . ?
C13 C12 C11 C10 174.87(16) . . . . ?
C13 C12 C11 C1 -4.2(3) . . . . ?
C13 C4 C5 C14 52.07(18) . . . . ?
C13 C4 C5 O1 174.21(13) . . . . ?
C13 C4 C5 C24 -69.29(18) . . . . ?
C13 C3 C2 C1 -2.4(3) . . . . ?
C14 C15 C16 C8 -2.4(2) . . . . ?
C14 C15 C16 C9 174.66(16) . . . . ?
C14 C15 C12 C13 9.4(2) . . . . ?
C14 C15 C12 C11 -172.00(15) . . . . ?
C14 C6 C7 C8 -1.1(3) . . . . ?
C14 C5 C24 C25 58.6(2) . . . . ?
O1 C5 C24 C25 -62.6(2) . . . . ?
C16 C15 C14 C6 2.1(2) . . . . ?
C16 C15 C14 C5 -173.04(14) . . . . ?
C16 C15 C12 C13 -173.58(15) . . . . ?
C16 C15 C12 C11 5.1(2) . . . . ?
C16 C9 C10 C11 2.9(3) . . . . ?
C12 C15 C14 C6 179.19(15) . . . . ?
C12 C15 C14 C5 4.0(2) . . . . ?
C12 C15 C16 C8 -179.44(15) . . . . ?
C12 C15 C16 C9 -2.4(2) . . . . ?
C12 C13 C4 O2 -165.17(13) . . . . ?
C12 C13 C4 C5 -42.4(2) . . . . ?
C12 C13 C3 C2 -1.4(3) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C12 C11 C1 C2 0.5(3) . . . . ?
C4 O2 C17 C18 179.86(14) . . . . ?
C4 O2 C17 O3 1.7(3) . . . . ?
C4 C13 C12 C15 10.4(2) . . . . ?
C4 C13 C12 C11 -168.26(15) . . . . ?
C4 C13 C3 C2 171.05(17) . . . . ?
C4 C5 C24 C25 178.80(16) . . . . ?
C18 C23 C22 C21 1.4(3) . . . . ?
C6 C14 C5 O1 30.3(2) . . . . ?
C6 C14 C5 C4 151.02(16) . . . . ?
C6 C14 C5 C24 -87.43(19) . . . . ?
C6 C7 C8 C16 0.9(3) . . . . ?
C11 C1 C2 C3 2.9(3) . . . . ?
C5 C14 C6 C7 174.73(16) . . . . ?
C5 C24 C25 C26 -133.8(2) . . . . ?
C20 C21 C22 C23 -4.0(3) . . . . ?
C17 O2 C4 C13 -135.87(16) . . . . ?
C17 O2 C4 C5 98.98(17) . . . . ?
C17 C18 C23 C22 -174.58(18) . . . . ?
C17 C18 C19 C20 173.16(17) . . . . ?
N1 C21 C22 C23 174.29(18) . . . . ?
C3 C13 C12 C15 -176.63(16) . . . . ?
C3 C13 C12 C11 4.7(3) . . . . ?
C3 C13 C4 O2 22.1(2) . . . . ?
C3 C13 C4 C5 144.89(17) . . . . ?
C21 C20 C19 C18 1.7(3) . . . . ?
C23 C18 C17 O2 -2.3(3) . . . . ?
C23 C18 C17 O3 175.9(2) . . . . ?
C23 C18 C19 C20 -4.1(3) . . . . ?
C8 C16 C9 C10 175.38(18) . . . . ?
C9 C16 C8 C7 -176.07(18) . . . . ?
C19 C18 C17 O2 -179.44(16) . . . . ?
C19 C18 C17 O3 -1.2(3) . . . . ?
C19 C18 C23 C22 2.5(3) . . . . ?
C19 C20 C21 N1 -175.83(17) . . . . ?
C19 C20 C21 C22 2.4(3) . . . . ?
C10 C11 C1 C2 -178.6(2) . . . . ?
C1 C11 C10 C9 178.92(19) . . . . ?
O5 N1 C21 C20 32.1(3) . . . . ?
O5 N1 C21 C22 -146.2(2) . . . . ?
O4 N1 C21 C20 -146.9(2) . . . . ?
O4 N1 C21 C22 34.8(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 988268'
