# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_g150425c
_database_code_depnum_ccdc_archive 'CCDC 1061780'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_audit_creation_date             2015-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H19 N O3'
_chemical_formula_sum            'C25 H19 N O3'
_chemical_formula_weight         381.41
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H11N11O11
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'

_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                   4.11501(15)
_cell_length_b                   10.0552(3)
_cell_length_c                   45.8911(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1898.85(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      73.2260
_cell_measurement_theta_min      3.8490
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            8049
_diffrn_reflns_theta_full        73.37
_diffrn_reflns_theta_max         73.37
_diffrn_reflns_theta_min         3.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343 -150.0000  137.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343  -37.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343 -125.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522   45.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega  112.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  152.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00  136.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -61.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega   28.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522 -111.0000   30.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.3486298000
_diffrn_orient_matrix_UB_12      -0.0539663000
_diffrn_orient_matrix_UB_13      -0.0030779000
_diffrn_orient_matrix_UB_21      0.1314516000
_diffrn_orient_matrix_UB_22      -0.1224637000
_diffrn_orient_matrix_UB_23      -0.0163561000
_diffrn_orient_matrix_UB_31      0.0368647000
_diffrn_orient_matrix_UB_32      -0.0744656000
_diffrn_orient_matrix_UB_33      0.0291659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3204
_reflns_number_total             3585
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1237
_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. 
;
_olex2_refinement_description    
;
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:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.0238(4) 0.40764(13) 0.10269(3) 0.0332(3) Uani 1 d . . .
O2 O -0.0861(5) 0.14306(16) 0.23038(3) 0.0530(5) Uani 1 d . . .
O3 O -0.3858(4) -0.03548(14) 0.21872(3) 0.0407(4) Uani 1 d . . .
N1 N 0.3204(4) 0.60348(15) 0.11045(4) 0.0362(4) Uani 1 d . . .
C1 C 0.2140(5) 0.51110(17) 0.09404(4) 0.0308(4) Uani 1 d . . .
C2 C 0.2895(5) 0.50669(18) 0.06254(4) 0.0330(4) Uani 1 d . . .
C3 C 0.4717(6) 0.6097(2) 0.05055(5) 0.0446(5) Uani 1 d . . .
H3 H 0.5407 0.6793 0.0624 0.054 Uiso 1 calc . . R
C4 C 0.5510(7) 0.6096(3) 0.02138(5) 0.0539(6) Uani 1 d . . .
H4 H 0.6715 0.6792 0.0136 0.065 Uiso 1 calc . . R
C5 C 0.4506(6) 0.5052(3) 0.00371(5) 0.0509(6) Uani 1 d . . .
H5 H 0.5057 0.5045 -0.0159 0.061 Uiso 1 calc . . R
C6 C 0.2692(6) 0.4026(3) 0.01531(5) 0.0469(5) Uani 1 d . . .
H6 H 0.2007 0.3333 0.0034 0.056 Uiso 1 calc . . R
C7 C 0.1882(5) 0.4024(2) 0.04474(4) 0.0379(4) Uani 1 d . . .
H7 H 0.0669 0.3328 0.0525 0.046 Uiso 1 calc . . R
C8 C 0.2081(5) 0.60527(18) 0.13922(4) 0.0336(4) Uani 1 d . . .
C9 C 0.2743(6) 0.7178(2) 0.15605(5) 0.0410(5) Uani 1 d . . .
H9 H 0.4013 0.7860 0.1484 0.049 Uiso 1 calc . . R
C10 C 0.1525(6) 0.7282(2) 0.18387(5) 0.0463(5) Uani 1 d . . .
H10 H 0.2000 0.8026 0.1951 0.056 Uiso 1 calc . . R
C11 C -0.0411(6) 0.6279(2) 0.19519(5) 0.0444(5) Uani 1 d . . .
H11 H -0.1274 0.6365 0.2138 0.053 Uiso 1 calc . . R
C12 C -0.1070(6) 0.5145(2) 0.17891(4) 0.0373(4) Uani 1 d . . .
H12 H -0.2394 0.4483 0.1866 0.045 Uiso 1 calc . . R
C13 C 0.0247(5) 0.49989(17) 0.15109(4) 0.0316(4) Uani 1 d . . .
C14 C -0.0202(5) 0.38291(17) 0.13236(4) 0.0295(4) Uani 1 d . . .
C15 C -0.1019(5) 0.25541(18) 0.13952(4) 0.0300(4) Uani 1 d . . .
C16 C -0.1682(5) 0.15329(17) 0.11665(4) 0.0290(4) Uani 1 d . . .
C17 C -0.3557(5) 0.18280(19) 0.09218(4) 0.0344(4) Uani 1 d . . .
H17 H -0.4452 0.2672 0.0902 0.041 Uiso 1 calc . . R
C18 C -0.4109(6) 0.0879(2) 0.07073(4) 0.0433(5) Uani 1 d . . .
H18 H -0.5338 0.1097 0.0544 0.052 Uiso 1 calc . . R
C19 C -0.2838(7) -0.0386(2) 0.07358(4) 0.0482(6) Uani 1 d . . .
H19 H -0.3202 -0.1020 0.0592 0.058 Uiso 1 calc . . R
C20 C -0.1027(7) -0.07043(19) 0.09791(5) 0.0463(6) Uani 1 d . . .
H20 H -0.0197 -0.1559 0.1000 0.056 Uiso 1 calc . . R
C21 C -0.0435(6) 0.02433(18) 0.11923(4) 0.0367(4) Uani 1 d . . .
H21 H 0.0806 0.0019 0.1354 0.044 Uiso 1 calc . . R
C22 C -0.1059(5) 0.21563(18) 0.17010(4) 0.0316(4) Uani 1 d . . .
H22 H 0.0113 0.2683 0.1830 0.038 Uiso 1 calc . . R
C23 C -0.2619(5) 0.1107(2) 0.18137(4) 0.0346(4) Uani 1 d . . .
H23 H -0.3915 0.0579 0.1695 0.042 Uiso 1 calc . . R
C24 C -0.2293(5) 0.07836(19) 0.21266(4) 0.0335(4) Uani 1 d . . .
C25 C -0.3723(7) -0.0789(2) 0.24854(5) 0.0490(6) Uani 1 d . . .
H25A H -0.5115 -0.1546 0.2511 0.073 Uiso 1 calc . . GR
H25B H -0.4433 -0.0082 0.2611 0.073 Uiso 1 calc . . GR
H25C H -0.1530 -0.1029 0.2534 0.073 Uiso 1 calc . . GR


_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
O1 C1 1.361(2) . ?
O1 C14 1.396(2) . ?
O2 C24 1.197(2) . ?
O3 C24 1.342(2) . ?
O3 C25 1.437(2) . ?
N1 C1 1.273(2) . ?
N1 C8 1.399(3) . ?
C1 C2 1.479(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(3) . ?
C8 C13 1.410(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(3) . ?
C13 C14 1.468(2) . ?
C14 C15 1.366(3) . ?
C15 C16 1.494(2) . ?
C15 C22 1.459(2) . ?
C16 C17 1.394(3) . ?
C16 C21 1.400(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.339(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.479(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C1 O1 C14 119.67(14) . . ?
C24 O3 C25 115.95(16) . . ?
C1 N1 C8 116.98(17) . . ?
O1 C1 C2 112.51(15) . . ?
N1 C1 O1 125.67(17) . . ?
N1 C1 C2 121.82(17) . . ?
C3 C2 C1 118.52(18) . . ?
C3 C2 C7 119.30(19) . . ?
C7 C2 C1 122.17(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
N1 C8 C13 122.12(16) . . ?
C9 C8 N1 117.89(19) . . ?
C9 C8 C13 119.96(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.17(19) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C14 116.30(17) . . ?
C12 C13 C8 118.83(17) . . ?
C12 C13 C14 124.85(18) . . ?
O1 C14 C13 114.32(15) . . ?
C15 C14 O1 115.72(15) . . ?
C15 C14 C13 129.95(17) . . ?
C14 C15 C16 121.41(16) . . ?
C14 C15 C22 119.45(16) . . ?
C22 C15 C16 119.04(16) . . ?
C17 C16 C15 121.39(16) . . ?
C17 C16 C21 117.93(17) . . ?
C21 C16 C15 120.68(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.99(19) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.66(19) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.82(19) . . ?
C20 C21 H21 119.6 . . ?
C15 C22 H22 116.8 . . ?
C23 C22 C15 126.37(18) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.34(18) . . ?
C24 C23 H23 119.8 . . ?
O2 C24 O3 124.00(17) . . ?
O2 C24 C23 125.81(19) . . ?
O3 C24 C23 110.19(16) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 C3 177.47(18) . . . . ?
O1 C1 C2 C7 -3.4(3) . . . . ?
O1 C14 C15 C16 -5.3(3) . . . . ?
O1 C14 C15 C22 171.05(17) . . . . ?
N1 C1 C2 C3 -2.5(3) . . . . ?
N1 C1 C2 C7 176.6(2) . . . . ?
N1 C8 C9 C10 176.0(2) . . . . ?
N1 C8 C13 C12 -173.50(18) . . . . ?
N1 C8 C13 C14 4.8(3) . . . . ?
C1 O1 C14 C13 24.9(2) . . . . ?
C1 O1 C14 C15 -155.89(17) . . . . ?
C1 N1 C8 C9 -168.84(19) . . . . ?
C1 N1 C8 C13 9.2(3) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C1 C2 C7 C6 -179.30(19) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C8 N1 C1 O1 -6.1(3) . . . . ?
C8 N1 C1 C2 173.84(17) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C8 C13 C14 O1 -21.0(2) . . . . ?
C8 C13 C14 C15 160.0(2) . . . . ?
C9 C8 C13 C12 4.5(3) . . . . ?
C9 C8 C13 C14 -177.21(18) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C8 -3.9(3) . . . . ?
C11 C12 C13 C14 178.01(19) . . . . ?
C12 C13 C14 O1 157.11(18) . . . . ?
C12 C13 C14 C15 -21.9(3) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C13 C14 C15 C16 173.74(19) . . . . ?
C13 C14 C15 C22 -9.9(3) . . . . ?
C14 O1 C1 N1 -11.9(3) . . . . ?
C14 O1 C1 C2 168.15(16) . . . . ?
C14 C15 C16 C17 -43.5(3) . . . . ?
C14 C15 C16 C21 136.7(2) . . . . ?
C14 C15 C22 C23 160.1(2) . . . . ?
C15 C16 C17 C18 178.73(19) . . . . ?
C15 C16 C21 C20 -179.5(2) . . . . ?
C15 C22 C23 C24 176.63(19) . . . . ?
C16 C15 C22 C23 -23.5(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C21 C16 C17 C18 -1.4(3) . . . . ?
C22 C15 C16 C17 140.21(19) . . . . ?
C22 C15 C16 C21 -39.7(3) . . . . ?
C22 C23 C24 O2 4.7(4) . . . . ?
C22 C23 C24 O3 -175.46(19) . . . . ?
C25 O3 C24 O2 -0.4(3) . . . . ?
C25 O3 C24 C23 179.78(19) . . . . ?

_olex2_date_sample_data_collection 2015-04-25
_olex2_submission_special_instructions 'No special instructions were received'
