# 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_fff
_database_code_depnum_ccdc_archive 'CCDC 991059'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N O4'
_chemical_formula_weight         375.41
_chemical_absolute_configuration unk

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'

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

_cell_length_a                   10.6419(19)
_cell_length_b                   16.053(3)
_cell_length_c                   10.709(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.097(8)
_cell_angle_gamma                90.00
_cell_volume                     1829.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3723
_cell_measurement_theta_min      2.2859
_cell_measurement_theta_max      21.6183

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25522
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetl/netI     0.0681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.91
_reflns_number_total             7713
_reflns_number_gt                5560
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick,2008)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          Twin

_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)+(0.0668P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.6(11)
_refine_ls_number_reflns         7713
_refine_ls_number_parameters     516
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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
O1 O 0.3244(2) 0.52137(14) 1.29019(17) 0.0557(6) Uani 1 1 d . . .
O2 O 0.0260(2) 0.48151(16) 1.23592(18) 0.0541(6) Uani 1 1 d . . .
H11 H -0.0462 0.4805 1.2090 0.081 Uiso 1 1 calc R . .
O3 O 0.1994(3) 0.34785(15) 1.30568(18) 0.0662(7) Uani 1 1 d . . .
O4 O -0.08932(18) 0.43064(14) 1.01996(18) 0.0441(5) Uani 1 1 d . . .
H10 H -0.1242 0.3989 1.0689 0.066 Uiso 1 1 calc R . .
O5 O 0.41069(18) 0.42405(14) 0.47975(18) 0.0435(5) Uani 1 1 d . . .
H32 H 0.3749 0.4556 0.4311 0.065 Uiso 1 1 calc R . .
O6 O 0.6983(3) 0.50711(15) 0.19421(18) 0.0655(7) Uani 1 1 d . . .
O7 O 0.8244(2) 0.33344(15) 0.20995(17) 0.0554(6) Uani 1 1 d . . .
O8 O 0.5252(2) 0.37311(16) 0.26458(18) 0.0555(6) Uani 1 1 d . . .
N1 N 0.0980(2) 0.47187(14) 0.93021(18) 0.0336(5) Uani 1 1 d . . .
N2 N 0.5982(2) 0.38289(14) 0.56983(18) 0.0326(5) Uani 1 1 d . . .
C1 C -0.0089(3) 0.4784(2) 0.5527(3) 0.0480(8) Uani 1 1 d . . .
H1 H -0.0339 0.4793 0.4694 0.058 Uiso 1 1 calc R . .
C2 C 0.1000(3) 0.4397(2) 0.5861(3) 0.0472(8) Uani 1 1 d . . .
H2 H 0.1501 0.4150 0.5254 0.057 Uiso 1 1 calc R . .
C3 C 0.1360(3) 0.4372(2) 0.7106(2) 0.0416(7) Uani 1 1 d . . .
H3 H 0.2103 0.4107 0.7334 0.050 Uiso 1 1 calc R . .
C4 C 0.0616(2) 0.47387(17) 0.8007(2) 0.0305(6) Uani 1 1 d . . .
C10 C 0.0391(3) 0.41652(18) 1.0226(2) 0.0338(6) Uani 1 1 d . . .
C11 C 0.0771(2) 0.32664(17) 1.0026(2) 0.0326(6) Uani 1 1 d . . .
C12 C 0.1497(3) 0.29633(18) 1.1002(2) 0.0362(6) Uani 1 1 d . . .
C14 C 0.1971(3) 0.2161(2) 1.0993(3) 0.0486(8) Uani 1 1 d . . .
H8 H 0.2446 0.1963 1.1660 0.058 Uiso 1 1 calc R . .
C15 C 0.1724(3) 0.1661(2) 0.9976(3) 0.0541(9) Uani 1 1 d . . .
H7 H 0.2064 0.1128 0.9934 0.065 Uiso 1 1 calc R . .
C22 C 0.2571(4) 0.6964(2) 1.0334(3) 0.0544(9) Uani 1 1 d . . .
H15 H 0.3004 0.7369 1.0834 0.082 Uiso 1 1 calc R . .
H14 H 0.1919 0.6708 1.0820 0.082 Uiso 1 1 calc R . .
H16 H 0.2206 0.7232 0.9619 0.082 Uiso 1 1 calc R . .
C20 C 0.3493(3) 0.63020(18) 0.9904(2) 0.0363(6) Uani 1 1 d . . .
C19 C 0.4029(3) 0.58480(19) 1.1044(3) 0.0417(7) Uani 1 1 d . . .
H21 H 0.4713 0.5494 1.0768 0.050 Uiso 1 1 calc R . .
H20 H 0.4381 0.6260 1.1608 0.050 Uiso 1 1 calc R . .
C18 C 0.3109(3) 0.53201(18) 1.1765(2) 0.0373(7) Uani 1 1 d . . .
C8 C 0.2118(3) 0.49614(17) 1.1056(2) 0.0333(6) Uani 1 1 d . . .
C9 C 0.1068(3) 0.44114(18) 1.1502(2) 0.0368(7) Uani 1 1 d . . .
C13 C 0.1584(3) 0.35914(19) 1.2003(2) 0.0403(7) Uani 1 1 d . . .
C16 C 0.0964(3) 0.1955(2) 0.9007(3) 0.0496(8) Uani 1 1 d . . .
H6 H 0.0774 0.1606 0.8340 0.060 Uiso 1 1 calc R . .
C17 C 0.0489(3) 0.27542(19) 0.9024(3) 0.0420(7) Uani 1 1 d . . .
H9 H -0.0013 0.2946 0.8372 0.050 Uiso 1 1 calc R . .
C6 C -0.0815(3) 0.5160(2) 0.6418(3) 0.0499(8) Uani 1 1 d . . .
H5 H -0.1546 0.5436 0.6181 0.060 Uiso 1 1 calc R . .
C5 C -0.0480(3) 0.5137(2) 0.7664(2) 0.0409(7) Uani 1 1 d . . .
H4 H -0.0986 0.5387 0.8264 0.049 Uiso 1 1 calc R . .
C7 C 0.1977(2) 0.51126(16) 0.9797(2) 0.0306(6) Uani 1 1 d . . .
C23 C 0.2821(3) 0.56617(19) 0.9064(2) 0.0372(7) Uani 1 1 d . . .
H12 H 0.2334 0.5953 0.8434 0.045 Uiso 1 1 calc R . .
H13 H 0.3444 0.5324 0.8639 0.045 Uiso 1 1 calc R . .
C21 C 0.4551(3) 0.6701(2) 0.9156(3) 0.0554(9) Uani 1 1 d . . .
H19 H 0.4202 0.7007 0.8468 0.083 Uiso 1 1 calc R . .
H18 H 0.5099 0.6274 0.8844 0.083 Uiso 1 1 calc R . .
H17 H 0.5019 0.7072 0.9684 0.083 Uiso 1 1 calc R . .
C44 C 0.9553(3) 0.1844(2) 0.5842(3) 0.0568(9) Uani 1 1 d . . .
H37 H 0.9210 0.1571 0.6563 0.085 Uiso 1 1 calc R . .
H35 H 1.0140 0.2263 0.6103 0.085 Uiso 1 1 calc R . .
H36 H 0.9976 0.1442 0.5328 0.085 Uiso 1 1 calc R . .
C43 C 0.8493(3) 0.22487(18) 0.5097(2) 0.0365(6) Uani 1 1 d . . .
C46 C 0.7830(3) 0.28851(18) 0.5937(2) 0.0378(7) Uani 1 1 d . . .
H42 H 0.7344 0.2594 0.6566 0.045 Uiso 1 1 calc R . .
H41 H 0.8455 0.3223 0.6362 0.045 Uiso 1 1 calc R . .
C30 C 0.6982(3) 0.34358(17) 0.5196(2) 0.0326(6) Uani 1 1 d . . .
C33 C 0.5387(2) 0.43903(18) 0.4766(2) 0.0328(6) Uani 1 1 d . . .
C34 C 0.5769(2) 0.52794(17) 0.4973(2) 0.0333(6) Uani 1 1 d . . .
C35 C 0.6501(3) 0.55820(18) 0.3995(2) 0.0365(6) Uani 1 1 d . . .
C40 C 0.6973(3) 0.6385(2) 0.4011(3) 0.0482(8) Uani 1 1 d . . .
H30 H 0.7453 0.6583 0.3350 0.058 Uiso 1 1 calc R . .
C39 C 0.6718(3) 0.6886(2) 0.5025(3) 0.0535(9) Uani 1 1 d . . .
H29 H 0.7051 0.7421 0.5063 0.064 Uiso 1 1 calc R . .
C45 C 0.7583(3) 0.1579(2) 0.4663(3) 0.0532(9) Uani 1 1 d . . .
H38 H 0.8009 0.1201 0.4114 0.080 Uiso 1 1 calc R . .
H40 H 0.6894 0.1834 0.4227 0.080 Uiso 1 1 calc R . .
H39 H 0.7271 0.1280 0.5374 0.080 Uiso 1 1 calc R . .
C38 C 0.5968(3) 0.6596(2) 0.5989(3) 0.0506(8) Uani 1 1 d . . .
H28 H 0.5787 0.6946 0.6656 0.061 Uiso 1 1 calc R . .
C37 C 0.5484(3) 0.57964(19) 0.5979(3) 0.0418(7) Uani 1 1 d . . .
H27 H 0.4980 0.5608 0.6629 0.050 Uiso 1 1 calc R . .
C36 C 0.6586(3) 0.49580(19) 0.2993(2) 0.0418(7) Uani 1 1 d . . .
C32 C 0.6069(3) 0.41365(18) 0.3500(2) 0.0366(7) Uani 1 1 d . . .
C31 C 0.7114(3) 0.35886(17) 0.3945(2) 0.0341(6) Uani 1 1 d . . .
C41 C 0.8109(3) 0.32275(18) 0.3229(2) 0.0381(7) Uani 1 1 d . . .
C42 C 0.9035(3) 0.2698(2) 0.3954(3) 0.0418(7) Uani 1 1 d . . .
H33 H 0.9722 0.3051 0.4229 0.050 Uiso 1 1 calc R . .
H34 H 0.9383 0.2284 0.3393 0.050 Uiso 1 1 calc R . .
C24 C 0.5619(3) 0.38088(17) 0.6993(2) 0.0303(6) Uani 1 1 d . . .
C25 C 0.4526(3) 0.3414(2) 0.7338(2) 0.0412(7) Uani 1 1 d . . .
H24 H 0.4022 0.3164 0.6735 0.049 Uiso 1 1 calc R . .
C26 C 0.4175(3) 0.3388(2) 0.8586(3) 0.0504(8) Uani 1 1 d . . .
H23 H 0.3440 0.3117 0.8818 0.061 Uiso 1 1 calc R . .
C27 C 0.4909(3) 0.3760(2) 0.9471(3) 0.0491(8) Uani 1 1 d . . .
H22 H 0.4666 0.3749 1.0304 0.059 Uiso 1 1 calc R . .
C28 C 0.5996(3) 0.4148(2) 0.9137(3) 0.0466(8) Uani 1 1 d . . .
H26 H 0.6497 0.4395 0.9745 0.056 Uiso 1 1 calc R . .
C29 C 0.6360(3) 0.4176(2) 0.7891(2) 0.0421(7) Uani 1 1 d . . .
H25 H 0.7102 0.4443 0.7666 0.050 Uiso 1 1 calc R . .
H31 H 0.444(13) 0.399(13) 0.274(14) 0.46(10) 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
O1 C18 1.238(3) . ?
O2 C9 1.416(3) . ?
O2 H11 0.8200 . ?
O3 C13 1.222(3) . ?
O4 C10 1.385(3) . ?
O4 H10 0.8200 . ?
O5 C33 1.384(3) . ?
O5 H32 0.8200 . ?
O6 C36 1.217(3) . ?
O7 C41 1.231(3) . ?
O8 C32 1.420(3) . ?
O8 H31 0.96(15) . ?
N1 C7 1.343(3) . ?
N1 C4 1.439(3) . ?
N1 C10 1.471(3) . ?
N2 C30 1.349(3) . ?
N2 C24 1.441(3) . ?
N2 C33 1.486(3) . ?
C1 C2 1.361(5) . ?
C1 C6 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C10 C11 1.514(4) . ?
C10 C9 1.593(3) . ?
C11 C17 1.385(4) . ?
C11 C12 1.387(4) . ?
C12 C14 1.384(4) . ?
C12 C13 1.474(4) . ?
C14 C15 1.379(5) . ?
C14 H8 0.9300 . ?
C15 C16 1.397(5) . ?
C15 H7 0.9300 . ?
C22 C20 1.518(5) . ?
C22 H15 0.9600 . ?
C22 H14 0.9600 . ?
C22 H16 0.9600 . ?
C20 C21 1.525(4) . ?
C20 C19 1.531(4) . ?
C20 C23 1.541(4) . ?
C19 C18 1.508(4) . ?
C19 H21 0.9700 . ?
C19 H20 0.9700 . ?
C18 C8 1.420(4) . ?
C8 C7 1.378(3) . ?
C8 C9 1.503(4) . ?
C9 C13 1.524(4) . ?
C16 C17 1.379(5) . ?
C16 H6 0.9300 . ?
C17 H9 0.9300 . ?
C6 C5 1.381(4) . ?
C6 H5 0.9300 . ?
C5 H4 0.9300 . ?
C7 C23 1.485(4) . ?
C23 H12 0.9700 . ?
C23 H13 0.9700 . ?
C21 H19 0.9600 . ?
C21 H18 0.9600 . ?
C21 H17 0.9600 . ?
C44 C43 1.526(4) . ?
C44 H37 0.9600 . ?
C44 H35 0.9600 . ?
C44 H36 0.9600 . ?
C43 C45 1.519(4) . ?
C43 C46 1.534(4) . ?
C43 C42 1.534(4) . ?
C46 C30 1.491(4) . ?
C46 H42 0.9700 . ?
C46 H41 0.9700 . ?
C30 C31 1.370(3) . ?
C33 C34 1.501(4) . ?
C33 C32 1.591(4) . ?
C34 C35 1.393(4) . ?
C34 C37 1.394(4) . ?
C35 C40 1.384(4) . ?
C35 C36 1.471(4) . ?
C40 C39 1.378(5) . ?
C40 H30 0.9300 . ?
C39 C38 1.387(5) . ?
C39 H29 0.9300 . ?
C45 H38 0.9600 . ?
C45 H40 0.9600 . ?
C45 H39 0.9600 . ?
C38 C37 1.383(5) . ?
C38 H28 0.9300 . ?
C37 H27 0.9300 . ?
C36 C32 1.529(4) . ?
C32 C31 1.495(4) . ?
C31 C41 1.431(4) . ?
C41 C42 1.514(4) . ?
C42 H33 0.9700 . ?
C42 H34 0.9700 . ?
C24 C29 1.375(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.389(4) . ?
C25 H24 0.9300 . ?
C26 C27 1.365(5) . ?
C26 H23 0.9300 . ?
C27 C28 1.362(5) . ?
C27 H22 0.9300 . ?
C28 C29 1.391(4) . ?
C28 H26 0.9300 . ?
C29 H25 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
C9 O2 H11 109.5 . . ?
C10 O4 H10 109.5 . . ?
C33 O5 H32 109.5 . . ?
C32 O8 H31 106(10) . . ?
C7 N1 C4 125.5(2) . . ?
C7 N1 C10 110.87(19) . . ?
C4 N1 C10 123.2(2) . . ?
C30 N2 C24 125.9(2) . . ?
C30 N2 C33 110.6(2) . . ?
C24 N2 C33 123.1(2) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 N1 119.5(2) . . ?
C3 C4 N1 120.7(2) . . ?
O4 C10 N1 108.0(2) . . ?
O4 C10 C11 114.6(2) . . ?
N1 C10 C11 111.5(2) . . ?
O4 C10 C9 114.9(2) . . ?
N1 C10 C9 103.6(2) . . ?
C11 C10 C9 103.7(2) . . ?
C17 C11 C12 119.7(3) . . ?
C17 C11 C10 128.2(2) . . ?
C12 C11 C10 112.1(2) . . ?
C14 C12 C11 121.6(3) . . ?
C14 C12 C13 128.2(3) . . ?
C11 C12 C13 110.0(2) . . ?
C15 C14 C12 118.6(3) . . ?
C15 C14 H8 120.7 . . ?
C12 C14 H8 120.7 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H7 120.0 . . ?
C16 C15 H7 120.0 . . ?
C20 C22 H15 109.5 . . ?
C20 C22 H14 109.5 . . ?
H15 C22 H14 109.5 . . ?
C20 C22 H16 109.5 . . ?
H15 C22 H16 109.5 . . ?
H14 C22 H16 109.5 . . ?
C22 C20 C21 110.1(3) . . ?
C22 C20 C19 109.4(2) . . ?
C21 C20 C19 110.1(2) . . ?
C22 C20 C23 110.1(3) . . ?
C21 C20 C23 108.4(2) . . ?
C19 C20 C23 108.7(2) . . ?
C18 C19 C20 115.7(2) . . ?
C18 C19 H21 108.4 . . ?
C20 C19 H21 108.4 . . ?
C18 C19 H20 108.4 . . ?
C20 C19 H20 108.4 . . ?
H21 C19 H20 107.4 . . ?
O1 C18 C8 123.7(3) . . ?
O1 C18 C19 120.4(3) . . ?
C8 C18 C19 115.9(2) . . ?
C7 C8 C18 122.1(2) . . ?
C7 C8 C9 109.5(2) . . ?
C18 C8 C9 128.4(2) . . ?
O2 C9 C8 113.0(2) . . ?
O2 C9 C13 112.7(2) . . ?
C8 C9 C13 110.6(2) . . ?
O2 C9 C10 113.3(2) . . ?
C8 C9 C10 102.1(2) . . ?
C13 C9 C10 104.5(2) . . ?
O3 C13 C12 126.3(3) . . ?
O3 C13 C9 125.5(3) . . ?
C12 C13 C9 108.2(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H6 119.4 . . ?
C15 C16 H6 119.4 . . ?
C16 C17 C11 118.9(3) . . ?
C16 C17 H9 120.6 . . ?
C11 C17 H9 120.6 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H5 119.5 . . ?
C5 C6 H5 119.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H4 120.4 . . ?
C6 C5 H4 120.4 . . ?
N1 C7 C8 112.8(2) . . ?
N1 C7 C23 123.3(2) . . ?
C8 C7 C23 123.8(2) . . ?
C7 C23 C20 111.6(2) . . ?
C7 C23 H12 109.3 . . ?
C20 C23 H12 109.3 . . ?
C7 C23 H13 109.3 . . ?
C20 C23 H13 109.3 . . ?
H12 C23 H13 108.0 . . ?
C20 C21 H19 109.5 . . ?
C20 C21 H18 109.5 . . ?
H19 C21 H18 109.5 . . ?
C20 C21 H17 109.5 . . ?
H19 C21 H17 109.5 . . ?
H18 C21 H17 109.5 . . ?
C43 C44 H37 109.5 . . ?
C43 C44 H35 109.5 . . ?
H37 C44 H35 109.5 . . ?
C43 C44 H36 109.5 . . ?
H37 C44 H36 109.5 . . ?
H35 C44 H36 109.5 . . ?
C45 C43 C44 109.2(3) . . ?
C45 C43 C46 110.9(3) . . ?
C44 C43 C46 108.5(2) . . ?
C45 C43 C42 109.2(2) . . ?
C44 C43 C42 109.8(3) . . ?
C46 C43 C42 109.2(2) . . ?
C30 C46 C43 111.2(2) . . ?
C30 C46 H42 109.4 . . ?
C43 C46 H42 109.4 . . ?
C30 C46 H41 109.4 . . ?
C43 C46 H41 109.4 . . ?
H42 C46 H41 108.0 . . ?
N2 C30 C31 112.8(2) . . ?
N2 C30 C46 122.9(2) . . ?
C31 C30 C46 124.3(2) . . ?
O5 C33 N2 107.2(2) . . ?
O5 C33 C34 115.4(2) . . ?
N2 C33 C34 111.2(2) . . ?
O5 C33 C32 115.3(2) . . ?
N2 C33 C32 102.9(2) . . ?
C34 C33 C32 104.2(2) . . ?
C35 C34 C37 119.7(3) . . ?
C35 C34 C33 111.9(2) . . ?
C37 C34 C33 128.4(3) . . ?
C40 C35 C34 121.3(3) . . ?
C40 C35 C36 128.4(3) . . ?
C34 C35 C36 110.2(3) . . ?
C39 C40 C35 118.8(3) . . ?
C39 C40 H30 120.6 . . ?
C35 C40 H30 120.6 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H29 119.9 . . ?
C38 C39 H29 119.9 . . ?
C43 C45 H38 109.5 . . ?
C43 C45 H40 109.5 . . ?
H38 C45 H40 109.5 . . ?
C43 C45 H39 109.5 . . ?
H38 C45 H39 109.5 . . ?
H40 C45 H39 109.5 . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H28 119.3 . . ?
C39 C38 H28 119.3 . . ?
C38 C37 C34 118.5(3) . . ?
C38 C37 H27 120.8 . . ?
C34 C37 H27 120.8 . . ?
O6 C36 C35 126.5(3) . . ?
O6 C36 C32 125.7(3) . . ?
C35 C36 C32 107.8(2) . . ?
O8 C32 C31 113.0(2) . . ?
O8 C32 C36 112.8(2) . . ?
C31 C32 C36 110.7(2) . . ?
O8 C32 C33 112.7(2) . . ?
C31 C32 C33 102.67(19) . . ?
C36 C32 C33 104.3(2) . . ?
C30 C31 C41 121.9(2) . . ?
C30 C31 C32 109.9(2) . . ?
C41 C31 C32 128.2(2) . . ?
O7 C41 C31 123.9(3) . . ?
O7 C41 C42 120.4(3) . . ?
C31 C41 C42 115.8(2) . . ?
C41 C42 C43 115.3(2) . . ?
C41 C42 H33 108.4 . . ?
C43 C42 H33 108.4 . . ?
C41 C42 H34 108.4 . . ?
C43 C42 H34 108.4 . . ?
H33 C42 H34 107.5 . . ?
C29 C24 C25 119.6(2) . . ?
C29 C24 N2 120.6(3) . . ?
C25 C24 N2 119.8(2) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H24 120.0 . . ?
C26 C25 H24 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H23 120.0 . . ?
C25 C26 H23 120.0 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H22 119.9 . . ?
C26 C27 H22 119.9 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H26 119.8 . . ?
C29 C28 H26 119.8 . . ?
C24 C29 C28 119.7(3) . . ?
C24 C29 H25 120.1 . . ?
C28 C29 H25 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.91
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.044
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_ard_kp_cpan5_0m
_audit_block_doi                 10.5517/cc138p13
_database_code_depnum_ccdc_archive 'CCDC 1021234'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 N O4'
_chemical_formula_weight         339.38
_chemical_absolute_configuration unk

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   8.4783(14)
_cell_length_b                   13.296(2)
_cell_length_c                   15.679(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1767.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.13

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12338
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.13
_reflns_number_total             3146
_reflns_number_gt                2746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick,2008)'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1014P)²+0.4056P] 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     SHELXL
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(13)
_refine_ls_number_reflns         3146
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_restrained_S_all      0.784
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005

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
O1 O 1.03626(19) 0.81570(13) 0.49585(10) 0.0603(5) Uani 1 1 d . . .
O2 O 0.64232(19) 0.76661(13) 0.64907(10) 0.0526(4) Uani 1 1 d . . .
H5 H 0.6196 0.7339 0.6064 0.079 Uiso 1 1 calc R . .
O3 O 0.7213(2) 0.93994(13) 0.74433(10) 0.0581(5) Uani 1 1 d . . .
O4 O 0.9301(3) 0.65583(12) 0.62332(12) 0.0764(6) Uani 1 1 d . . .
C15 C 0.4507(3) 1.05511(16) 0.55408(15) 0.0504(5) Uani 1 1 d . . .
H21 H 0.4684 1.0756 0.4948 0.060 Uiso 1 1 calc R . .
C18 C 0.2005(4) 1.1945(2) 0.6074(2) 0.0737(8) Uani 1 1 d . . .
H15 H 0.1290 1.2232 0.6452 0.088 Uiso 1 1 calc R . .
C19 C 0.3679(4) 1.2302(2) 0.5948(3) 0.0873(11) Uani 1 1 d . . .
H14 H 0.3897 1.2852 0.6337 0.105 Uiso 1 1 calc R . .
H13 H 0.3808 1.2549 0.5370 0.105 Uiso 1 1 calc R . .
C20 C 0.4846(4) 1.1443(2) 0.6110(3) 0.0827(10) Uani 1 1 d . . .
H12 H 0.5911 1.1680 0.6006 0.099 Uiso 1 1 calc R . .
H11 H 0.4778 1.1237 0.6702 0.099 Uiso 1 1 calc R . .
N1 N 0.5585(2) 0.97307(14) 0.57376(12) 0.0501(5) Uani 1 1 d . . .
H10 H 0.5347 0.9364 0.6171 0.060 Uiso 1 1 calc R . .
C11 C 0.6886(2) 0.94876(14) 0.53247(12) 0.0383(4) Uani 1 1 d . . .
C10 C 0.7973(2) 0.87670(14) 0.55616(11) 0.0356(4) Uani 1 1 d . . .
C8 C 0.7876(2) 0.81472(15) 0.63647(12) 0.0386(5) Uani 1 1 d . . .
C9 C 0.8198(2) 0.88819(15) 0.70959(12) 0.0399(5) Uani 1 1 d . . .
C4 C 0.9905(3) 0.88308(18) 0.72898(12) 0.0444(5) Uani 1 1 d . . .
C3 C 1.0809(3) 0.9462(2) 0.77860(14) 0.0641(7) Uani 1 1 d . . .
H3 H 1.0375 1.0030 0.8040 0.077 Uiso 1 1 calc R . .
C2 C 1.2373(4) 0.9224(4) 0.78932(18) 0.0895(11) Uani 1 1 d . . .
H2 H 1.3007 0.9639 0.8225 0.107 Uiso 1 1 calc R . .
C17 C 0.1650(3) 1.1064(2) 0.5509(2) 0.0717(8) Uani 1 1 d . . .
H18 H 0.1670 1.1282 0.4919 0.086 Uiso 1 1 calc R . .
H17 H 0.0595 1.0822 0.5633 0.086 Uiso 1 1 calc R . .
C16 C 0.2819(3) 1.02041(19) 0.5626(2) 0.0636(7) Uani 1 1 d . . .
H19 H 0.2669 0.9907 0.6185 0.076 Uiso 1 1 calc R . .
H20 H 0.2610 0.9689 0.5203 0.076 Uiso 1 1 calc R . .
C12 C 0.7342(3) 0.99787(18) 0.44995(14) 0.0509(5) Uani 1 1 d . . .
H9 H 0.7474 1.0698 0.4574 0.061 Uiso 1 1 calc R . .
H8 H 0.6547 0.9861 0.4066 0.061 Uiso 1 1 calc R . .
C13 C 0.8892(3) 0.94865(17) 0.42563(14) 0.0496(5) Uani 1 1 d . . .
H6 H 0.8812 0.9167 0.3702 0.060 Uiso 1 1 calc R . .
H7 H 0.9735 0.9979 0.4239 0.060 Uiso 1 1 calc R . .
C14 C 0.9196(2) 0.87128(15) 0.49458(12) 0.0410(5) Uani 1 1 d . . .
C1 C 1.3020(4) 0.8383(4) 0.7520(2) 0.1043(14) Uani 1 1 d . . .
H1 H 1.4084 0.8241 0.7599 0.125 Uiso 1 1 calc R . .
C6 C 1.2121(4) 0.7761(3) 0.7036(2) 0.0821(9) Uani 1 1 d . . .
H4 H 1.2563 0.7192 0.6787 0.099 Uiso 1 1 calc R . .
C5 C 1.0544(3) 0.79792(18) 0.69164(13) 0.0517(6) Uani 1 1 d . . .
C7 C 0.9299(3) 0.74313(15) 0.64410(13) 0.0493(5) Uani 1 1 d . . .
H16 H 0.208(5) 1.161(3) 0.668(3) 0.141(16) 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
O1 C14 1.235(3) . ?
O2 C8 1.402(2) . ?
O2 H5 0.8200 . ?
O3 C9 1.212(2) . ?
O4 C7 1.206(3) . ?
C15 N1 1.456(3) . ?
C15 C16 1.510(4) . ?
C15 C20 1.512(4) . ?
C15 H21 0.9800 . ?
C18 C17 1.499(4) . ?
C18 C19 1.509(5) . ?
C18 H15 0.9300 . ?
C18 H16 1.05(5) . ?
C19 C20 1.532(4) . ?
C19 H14 0.9700 . ?
C19 H13 0.9700 . ?
C20 H12 0.9700 . ?
C20 H11 0.9700 . ?
N1 C11 1.319(3) . ?
N1 H10 0.8600 . ?
C11 C10 1.380(3) . ?
C11 C12 1.500(3) . ?
C10 C14 1.418(3) . ?
C10 C8 1.507(3) . ?
C8 C9 1.531(3) . ?
C8 C7 1.541(3) . ?
C9 C4 1.480(3) . ?
C4 C3 1.377(3) . ?
C4 C5 1.385(3) . ?
C3 C2 1.374(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.376(6) . ?
C2 H2 0.9300 . ?
C17 C16 1.524(4) . ?
C17 H18 0.9700 . ?
C17 H17 0.9700 . ?
C16 H19 0.9700 . ?
C16 H20 0.9700 . ?
C12 C13 1.517(3) . ?
C12 H9 0.9700 . ?
C12 H8 0.9700 . ?
C13 C14 1.514(3) . ?
C13 H6 0.9700 . ?
C13 H7 0.9700 . ?
C1 C6 1.357(6) . ?
C1 H1 0.9300 . ?
C6 C5 1.381(4) . ?
C6 H4 0.9300 . ?
C5 C7 1.483(3) . ?

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
C8 O2 H5 109.5 . . ?
N1 C15 C16 110.31(19) . . ?
N1 C15 C20 110.1(2) . . ?
C16 C15 C20 111.6(2) . . ?
N1 C15 H21 108.3 . . ?
C16 C15 H21 108.3 . . ?
C20 C15 H21 108.3 . . ?
C17 C18 C19 111.0(2) . . ?
C17 C18 H15 124.5 . . ?
C19 C18 H15 124.5 . . ?
C17 C18 H16 103(3) . . ?
C19 C18 H16 101(3) . . ?
H15 C18 H16 68.6 . . ?
C18 C19 C20 110.5(3) . . ?
C18 C19 H14 109.5 . . ?
C20 C19 H14 109.5 . . ?
C18 C19 H13 109.5 . . ?
C20 C19 H13 109.5 . . ?
H14 C19 H13 108.1 . . ?
C15 C20 C19 111.4(2) . . ?
C15 C20 H12 109.4 . . ?
C19 C20 H12 109.4 . . ?
C15 C20 H11 109.4 . . ?
C19 C20 H11 109.4 . . ?
H12 C20 H11 108.0 . . ?
C11 N1 C15 127.18(19) . . ?
C11 N1 H10 116.4 . . ?
C15 N1 H10 116.4 . . ?
N1 C11 C10 126.62(18) . . ?
N1 C11 C12 122.14(19) . . ?
C10 C11 C12 111.24(19) . . ?
C11 C10 C14 109.88(17) . . ?
C11 C10 C8 124.60(18) . . ?
C14 C10 C8 125.52(18) . . ?
O2 C8 C10 114.53(16) . . ?
O2 C8 C9 110.02(16) . . ?
C10 C8 C9 105.49(15) . . ?
O2 C8 C7 113.26(17) . . ?
C10 C8 C7 111.09(16) . . ?
C9 C8 C7 101.33(16) . . ?
O3 C9 C4 127.4(2) . . ?
O3 C9 C8 125.17(19) . . ?
C4 C9 C8 107.39(17) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 C9 129.2(2) . . ?
C5 C4 C9 109.4(2) . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C18 C17 C16 112.6(2) . . ?
C18 C17 H18 109.1 . . ?
C16 C17 H18 109.1 . . ?
C18 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
H18 C17 H17 107.8 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H19 109.2 . . ?
C17 C16 H19 109.2 . . ?
C15 C16 H20 109.2 . . ?
C17 C16 H20 109.2 . . ?
H19 C16 H20 107.9 . . ?
C11 C12 C13 104.61(18) . . ?
C11 C12 H9 110.8 . . ?
C13 C12 H9 110.8 . . ?
C11 C12 H8 110.8 . . ?
C13 C12 H8 110.8 . . ?
H9 C12 H8 108.9 . . ?
C14 C13 C12 105.12(17) . . ?
C14 C13 H6 110.7 . . ?
C12 C13 H6 110.7 . . ?
C14 C13 H7 110.7 . . ?
C12 C13 H7 110.7 . . ?
H6 C13 H7 108.8 . . ?
O1 C14 C10 127.21(19) . . ?
O1 C14 C13 123.66(19) . . ?
C10 C14 C13 109.11(18) . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H4 120.3 . . ?
C5 C6 H4 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 C7 130.8(3) . . ?
C4 C5 C7 109.6(2) . . ?
O4 C7 C5 127.4(2) . . ?
O4 C7 C8 125.1(2) . . ?
C5 C7 C8 107.01(17) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.029
