# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_aw13m
_database_code_depnum_ccdc_archive 'CCDC 1004429'
_audit_update_record             
;
2014-05-21 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 N O4'
_chemical_formula_sum            'C29 H25 N O4'
_chemical_formula_weight         451.50

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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.1432(16)
_cell_length_b                   15.506(3)
_cell_length_c                   19.315(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.992(3)
_cell_angle_gamma                90.00
_cell_volume                     2401.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6371
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      23.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21908
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             21908
_reflns_number_gt                15095
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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)+(0.0753P)²+0.7971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21908
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
C1 C 0.21811(14) 0.93871(8) 0.39666(7) 0.0519(3) Uani 1 1 d . . .
C2 C 0.24552(14) 0.85211(7) 0.39918(7) 0.0505(3) Uani 1 1 d . . .
C3 C 0.30571(14) 0.81230(8) 0.46528(7) 0.0522(3) Uani 1 1 d . . .
C4 C 0.33545(15) 0.86180(8) 0.52432(7) 0.0561(3) Uani 1 1 d . . .
H4 H 0.3709 0.8348 0.5673 0.067 Uiso 1 1 calc R . .
C5 C 0.31468(15) 0.95320(9) 0.52328(7) 0.0568(3) Uani 1 1 d . . .
C6 C 0.24457(15) 1.08417(8) 0.45349(7) 0.0594(3) Uani 1 1 d . . .
H6A H 0.2565 1.1025 0.4066 0.071 Uiso 1 1 calc R . .
H6B H 0.3367 1.1084 0.4863 0.071 Uiso 1 1 calc R . .
C7 C 0.08248(16) 1.11947(8) 0.47016(8) 0.0664(4) Uani 1 1 d . . .
H7A H -0.0107 1.0937 0.4389 0.080 Uiso 1 1 calc R . .
H7B H 0.0728 1.1046 0.5181 0.080 Uiso 1 1 calc R . .
C8 C 0.07678(15) 1.21627(8) 0.46156(7) 0.0573(3) Uani 1 1 d . . .
C9 C 0.1167(2) 1.27130(10) 0.51754(8) 0.0857(5) Uani 1 1 d . . .
H9 H 0.1471 1.2490 0.5626 0.103 Uiso 1 1 calc R . .
C10 C 0.1121(3) 1.36008(11) 0.50756(10) 0.1068(6) Uani 1 1 d . . .
H10 H 0.1376 1.3968 0.5460 0.128 Uiso 1 1 calc R . .
C11 C 0.0704(3) 1.39312(11) 0.44195(11) 0.1032(6) Uani 1 1 d . . .
H11 H 0.0681 1.4526 0.4354 0.124 Uiso 1 1 calc R . .
C12 C 0.0321(2) 1.33998(12) 0.38607(10) 0.0941(5) Uani 1 1 d . . .
H12 H 0.0036 1.3628 0.3411 0.113 Uiso 1 1 calc R . .
C13 C 0.03532(19) 1.25291(10) 0.39571(8) 0.0755(4) Uani 1 1 d . . .
H13 H 0.0088 1.2171 0.3568 0.091 Uiso 1 1 calc R . .
C14 C 0.14266(17) 0.98227(8) 0.32978(7) 0.0592(3) Uani 1 1 d . . .
C15 C -0.0292(2) 0.99280(9) 0.31400(9) 0.0773(4) Uani 1 1 d . . .
H15 H -0.0962 0.9748 0.3456 0.093 Uiso 1 1 calc R . .
C16 C -0.0999(3) 1.03028(12) 0.25089(12) 0.1066(7) Uani 1 1 d . . .
H16 H -0.2150 1.0366 0.2398 0.128 Uiso 1 1 calc R . .
C17 C -0.0023(4) 1.05818(12) 0.20462(11) 0.1152(8) Uani 1 1 d . . .
H17 H -0.0506 1.0850 0.1630 0.138 Uiso 1 1 calc R . .
C18 C 0.1672(3) 1.04664(11) 0.21958(10) 0.1080(7) Uani 1 1 d . . .
H18 H 0.2330 1.0644 0.1874 0.130 Uiso 1 1 calc R . .
C19 C 0.2408(2) 1.00885(9) 0.28212(8) 0.0784(4) Uani 1 1 d . . .
H19 H 0.3558 1.0013 0.2921 0.094 Uiso 1 1 calc R . .
C20 C 0.21943(16) 0.80183(7) 0.33076(7) 0.0531(3) Uani 1 1 d . . .
C21 C 0.37060(15) 0.78205(7) 0.30095(6) 0.0499(3) Uani 1 1 d . . .
C22 C 0.52217(16) 0.82086(8) 0.32458(7) 0.0582(3) Uani 1 1 d . . .
H22 H 0.5313 0.8606 0.3611 0.070 Uiso 1 1 calc R . .
C23 C 0.66074(19) 0.80184(10) 0.29514(8) 0.0753(4) Uani 1 1 d . . .
H23 H 0.7610 0.8303 0.3105 0.090 Uiso 1 1 calc R . .
C24 C 0.6499(2) 0.74109(12) 0.24330(9) 0.0923(5) Uani 1 1 d . . .
H24 H 0.7436 0.7270 0.2241 0.111 Uiso 1 1 calc R . .
C25 C 0.5006(3) 0.70097(12) 0.21958(9) 0.0959(6) Uani 1 1 d . . .
H25 H 0.4941 0.6593 0.1846 0.115 Uiso 1 1 calc R . .
C26 C 0.35985(19) 0.72168(9) 0.24697(8) 0.0734(4) Uani 1 1 d . . .
H26 H 0.2584 0.6954 0.2295 0.088 Uiso 1 1 calc R . .
C27 C 0.33072(17) 0.71680(9) 0.46891(8) 0.0607(3) Uani 1 1 d . . .
C28 C 0.4190(3) 0.59701(10) 0.54255(10) 0.1128(7) Uani 1 1 d . . .
H28A H 0.3152 0.5666 0.5267 0.135 Uiso 1 1 calc R . .
H28B H 0.5002 0.5776 0.5147 0.135 Uiso 1 1 calc R . .
C29 C 0.4782(3) 0.57899(13) 0.61584(11) 0.1350(8) Uani 1 1 d . . .
H29A H 0.5792 0.6106 0.6315 0.203 Uiso 1 1 calc R . .
H29B H 0.4995 0.5183 0.6220 0.203 Uiso 1 1 calc R . .
H29C H 0.3951 0.5961 0.6428 0.203 Uiso 1 1 calc R . .
N1 N 0.25493(12) 0.98868(6) 0.45723(6) 0.0528(3) Uani 1 1 d . . .
O1 O 0.07998(11) 0.78295(6) 0.30082(6) 0.0786(3) Uani 1 1 d . . .
O2 O 0.29696(15) 0.66981(6) 0.41987(6) 0.0889(3) Uani 1 1 d . . .
O3 O 0.39284(14) 0.69033(6) 0.53369(6) 0.0886(3) Uani 1 1 d . . .
O4 O 0.34763(12) 1.00031(6) 0.57561(5) 0.0759(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3607(16) . ?
C1 N1 1.3917(15) . ?
C1 C14 1.4923(18) . ?
C2 C3 1.4261(17) . ?
C2 C20 1.5173(17) . ?
C3 C4 1.3611(17) . ?
C3 C27 1.4947(18) . ?
C4 C5 1.4270(18) . ?
C4 H4 0.9300 . ?
C5 O4 1.2381(15) . ?
C5 N1 1.3970(16) . ?
C6 N1 1.4841(15) . ?
C6 C7 1.5142(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5098(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.3714(19) . ?
C8 C13 1.3804(19) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.382(2) . ?
C14 C15 1.3894(19) . ?
C15 C16 1.383(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.2173(14) . ?
C20 C21 1.4788(17) . ?
C21 C22 1.3778(17) . ?
C21 C26 1.3925(17) . ?
C22 C23 1.3806(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O2 1.1888(15) . ?
C27 O3 1.3305(16) . ?
C28 C29 1.441(2) . ?
C28 O3 1.4684(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C2 C1 N1 120.61(11) . . ?
C2 C1 C14 121.20(11) . . ?
N1 C1 C14 118.16(10) . . ?
C1 C2 C3 119.21(11) . . ?
C1 C2 C20 118.59(11) . . ?
C3 C2 C20 122.12(10) . . ?
C4 C3 C2 119.30(11) . . ?
C4 C3 C27 121.09(12) . . ?
C2 C3 C27 119.59(11) . . ?
C3 C4 C5 123.01(12) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
O4 C5 N1 120.33(12) . . ?
O4 C5 C4 124.47(13) . . ?
N1 C5 C4 115.19(11) . . ?
N1 C6 C7 113.24(10) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 110.32(10) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 117.18(13) . . ?
C9 C8 C7 122.22(13) . . ?
C13 C8 C7 120.56(12) . . ?
C8 C9 C10 120.67(15) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.06(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.17(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.93(16) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.98(15) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C19 C14 C15 119.72(15) . . ?
C19 C14 C1 120.83(13) . . ?
C15 C14 C1 119.39(13) . . ?
C16 C15 C14 119.48(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 119.67(18) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O1 C20 C21 122.42(12) . . ?
O1 C20 C2 121.03(12) . . ?
C21 C20 C2 116.46(10) . . ?
C22 C21 C26 118.55(12) . . ?
C22 C21 C20 122.60(11) . . ?
C26 C21 C20 118.85(12) . . ?
C21 C22 C23 121.30(13) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.71(15) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.87(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.87(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.64(14) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
O2 C27 O3 123.91(13) . . ?
O2 C27 C3 123.98(13) . . ?
O3 C27 C3 112.10(12) . . ?
C29 C28 O3 108.81(15) . . ?
C29 C28 H28A 109.9 . . ?
O3 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
O3 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C5 122.58(10) . . ?
C1 N1 C6 120.82(11) . . ?
C5 N1 C6 116.43(10) . . ?
C27 O3 C28 115.93(12) . . ?

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
N1 C1 C2 C3 2.74(17) . . . . ?
C14 C1 C2 C3 -175.14(11) . . . . ?
N1 C1 C2 C20 -174.10(10) . . . . ?
C14 C1 C2 C20 8.03(17) . . . . ?
C1 C2 C3 C4 -0.41(17) . . . . ?
C20 C2 C3 C4 176.31(11) . . . . ?
C1 C2 C3 C27 177.94(11) . . . . ?
C20 C2 C3 C27 -5.34(17) . . . . ?
C2 C3 C4 C5 -2.23(18) . . . . ?
C27 C3 C4 C5 179.44(11) . . . . ?
C3 C4 C5 O4 -176.71(12) . . . . ?
C3 C4 C5 N1 2.39(17) . . . . ?
N1 C6 C7 C8 -176.97(11) . . . . ?
C6 C7 C8 C9 -98.07(16) . . . . ?
C6 C7 C8 C13 79.95(16) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C7 C8 C9 C10 179.19(15) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C9 C8 C13 C12 -0.6(2) . . . . ?
C7 C8 C13 C12 -178.75(14) . . . . ?
C2 C1 C14 C19 -85.50(16) . . . . ?
N1 C1 C14 C19 96.57(14) . . . . ?
C2 C1 C14 C15 91.72(15) . . . . ?
N1 C1 C14 C15 -86.21(14) . . . . ?
C19 C14 C15 C16 -0.4(2) . . . . ?
C1 C14 C15 C16 -177.64(13) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C18 2.1(3) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C17 C18 C19 C14 0.2(2) . . . . ?
C15 C14 C19 C18 0.8(2) . . . . ?
C1 C14 C19 C18 178.01(13) . . . . ?
C1 C2 C20 O1 -77.71(15) . . . . ?
C3 C2 C20 O1 105.55(14) . . . . ?
C1 C2 C20 C21 98.78(13) . . . . ?
C3 C2 C20 C21 -77.96(14) . . . . ?
O1 C20 C21 C22 163.48(12) . . . . ?
C2 C20 C21 C22 -12.96(17) . . . . ?
O1 C20 C21 C26 -16.69(18) . . . . ?
C2 C20 C21 C26 166.87(11) . . . . ?
C26 C21 C22 C23 0.95(19) . . . . ?
C20 C21 C22 C23 -179.21(12) . . . . ?
C21 C22 C23 C24 -2.4(2) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -2.1(2) . . . . ?
C22 C21 C26 C25 1.3(2) . . . . ?
C20 C21 C26 C25 -178.55(13) . . . . ?
C4 C3 C27 O2 175.13(13) . . . . ?
C2 C3 C27 O2 -3.2(2) . . . . ?
C4 C3 C27 O3 -3.92(17) . . . . ?
C2 C3 C27 O3 177.76(11) . . . . ?
C2 C1 N1 C5 -2.56(17) . . . . ?
C14 C1 N1 C5 175.38(11) . . . . ?
C2 C1 N1 C6 172.62(10) . . . . ?
C14 C1 N1 C6 -9.44(15) . . . . ?
O4 C5 N1 C1 179.14(11) . . . . ?
C4 C5 N1 C1 0.01(16) . . . . ?
O4 C5 N1 C6 3.76(16) . . . . ?
C4 C5 N1 C6 -175.37(10) . . . . ?
C7 C6 N1 C1 97.96(13) . . . . ?
C7 C6 N1 C5 -86.57(13) . . . . ?
O2 C27 O3 C28 0.0(2) . . . . ?
C3 C27 O3 C28 179.02(14) . . . . ?
C29 C28 O3 C27 -177.07(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.041
