# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1419300'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 N2 O'
_chemical_formula_weight         464.54

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   53.673(5)
_cell_length_b                   6.5539(6)
_cell_length_c                   14.3225(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8430(10)
_cell_angle_gamma                90.00
_cell_volume                     4891.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16661
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4295
_reflns_number_gt                2778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0828P)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_number_reflns         4295
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.46672(2) -0.20590(19) 0.15289(8) 0.0500(3) Uani 1 1 d . . .
C8 C 0.49413(3) 0.0656(3) 0.12359(12) 0.0439(4) Uani 1 1 d . . .
N1 N 0.44934(3) 0.1088(2) 0.13667(11) 0.0518(4) Uani 1 1 d . . .
N2 N 0.67511(3) 0.6632(3) 0.02976(13) 0.0695(5) Uani 1 1 d . . .
C15 C 0.57541(3) 0.4330(3) 0.06594(14) 0.0518(5) Uani 1 1 d . . .
H15 H 0.5633 0.5370 0.0553 0.062 Uiso 1 1 calc R . .
C13 C 0.51371(3) -0.0733(3) 0.12627(12) 0.0473(5) Uani 1 1 d . . .
H13 H 0.5109 -0.2109 0.1358 0.057 Uiso 1 1 calc R . .
C10 C 0.52226(3) 0.3332(3) 0.09733(13) 0.0526(5) Uani 1 1 d . . .
H10 H 0.5250 0.4708 0.0872 0.063 Uiso 1 1 calc R . .
C6 C 0.44225(3) -0.2227(3) 0.16663(12) 0.0457(5) Uani 1 1 d . . .
C11 C 0.54217(3) 0.1942(3) 0.09964(12) 0.0444(4) Uani 1 1 d . . .
C7 C 0.46940(3) -0.0007(3) 0.13648(12) 0.0469(5) Uani 1 1 d . . .
C9 C 0.49883(3) 0.2713(3) 0.10960(13) 0.0523(5) Uani 1 1 d . . .
H9 H 0.4860 0.3672 0.1086 0.063 Uiso 1 1 calc R . .
C1 C 0.43149(3) -0.0300(3) 0.15658(13) 0.0496(5) Uani 1 1 d . . .
C12 C 0.53726(3) -0.0098(3) 0.11493(13) 0.0487(5) Uani 1 1 d . . .
H12 H 0.5502 -0.1057 0.1175 0.058 Uiso 1 1 calc R . .
C19 C 0.65053(3) 0.6000(3) 0.03986(15) 0.0568(5) Uani 1 1 d . . .
C16 C 0.60103(3) 0.4873(3) 0.05603(13) 0.0480(5) Uani 1 1 d . . .
C21 C 0.61984(3) 0.3433(3) 0.05388(15) 0.0624(6) Uani 1 1 d . . .
H21 H 0.6160 0.2057 0.0581 0.075 Uiso 1 1 calc R . .
C2 C 0.40697(4) -0.0021(3) 0.16986(15) 0.0620(6) Uani 1 1 d . . .
H2 H 0.3992 0.1257 0.1636 0.074 Uiso 1 1 calc R . .
C5 C 0.43023(4) -0.3954(3) 0.18880(14) 0.0568(5) Uani 1 1 d . . .
H5 H 0.4379 -0.5234 0.1942 0.068 Uiso 1 1 calc R . .
C14 C 0.56758(3) 0.2531(3) 0.08827(13) 0.0502(5) Uani 1 1 d . . .
H14 H 0.5798 0.1498 0.0981 0.060 Uiso 1 1 calc R . .
C18 C 0.63192(3) 0.7445(3) 0.04063(16) 0.0655(6) Uani 1 1 d . . .
H18 H 0.6358 0.8820 0.0364 0.079 Uiso 1 1 calc R . .
C28 C 0.69790(3) 0.5669(3) 0.07973(18) 0.0664(6) Uani 1 1 d . . .
C22 C 0.67571(3) 0.8032(3) -0.04620(17) 0.0612(6) Uani 1 1 d . . .
C20 C 0.64402(4) 0.3980(3) 0.04569(16) 0.0668(6) Uani 1 1 d . . .
H20 H 0.6561 0.2971 0.0441 0.080 Uiso 1 1 calc R . .
C3 C 0.39454(4) -0.1735(4) 0.19293(15) 0.0679(6) Uani 1 1 d . . .
H3 H 0.3781 -0.1598 0.2023 0.082 Uiso 1 1 calc R . .
C27 C 0.68903(4) 0.9848(4) -0.0281(2) 0.0768(7) Uani 1 1 d . . .
H27 H 0.6976 1.0194 0.0342 0.092 Uiso 1 1 calc R . .
C17 C 0.60767(3) 0.6884(3) 0.04753(15) 0.0626(6) Uani 1 1 d . . .
H17 H 0.5954 0.7893 0.0464 0.075 Uiso 1 1 calc R . .
C29 C 0.71955(4) 0.5650(4) 0.0426(2) 0.0826(7) Uani 1 1 d . . .
H29 H 0.7191 0.6280 -0.0159 0.099 Uiso 1 1 calc R . .
C4 C 0.40591(4) -0.3642(3) 0.20242(15) 0.0639(6) Uani 1 1 d . . .
H4 H 0.3969 -0.4747 0.2185 0.077 Uiso 1 1 calc R . .
C23 C 0.66287(4) 0.7571(4) -0.13898(18) 0.0741(6) Uani 1 1 d . . .
H23 H 0.6538 0.6354 -0.1518 0.089 Uiso 1 1 calc R . .
C33 C 0.69933(4) 0.4736(4) 0.16725(19) 0.0780(7) Uani 1 1 d . . .
H33 H 0.6852 0.4767 0.1942 0.094 Uiso 1 1 calc R . .
C26 C 0.68940(5) 1.1163(4) -0.1049(3) 0.0928(9) Uani 1 1 d . . .
H26 H 0.6985 1.2382 -0.0934 0.111 Uiso 1 1 calc R . .
C24 C 0.66337(5) 0.8903(5) -0.2132(2) 0.0928(8) Uani 1 1 d . . .
H24 H 0.6545 0.8579 -0.2755 0.111 Uiso 1 1 calc R . .
C25 C 0.67664(6) 1.0677(5) -0.1960(3) 0.1007(9) Uani 1 1 d . . .
H25 H 0.6770 1.1561 -0.2465 0.121 Uiso 1 1 calc R . .
C32 C 0.72147(5) 0.3755(4) 0.2154(2) 0.0998(9) Uani 1 1 d . . .
H32 H 0.7220 0.3101 0.2734 0.120 Uiso 1 1 calc R . .
C30 C 0.74165(5) 0.4700(5) 0.0922(3) 0.1091(10) Uani 1 1 d . . .
H30 H 0.7561 0.4710 0.0671 0.131 Uiso 1 1 calc R . .
C31 C 0.74266(5) 0.3744(5) 0.1777(3) 0.1189(12) Uani 1 1 d . . .
H31 H 0.7576 0.3090 0.2102 0.143 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
O1 C6 1.378(2) . ?
O1 C7 1.379(2) . ?
C8 C13 1.384(2) . ?
C8 C9 1.395(3) . ?
C8 C7 1.450(2) . ?
N1 C7 1.294(2) . ?
N1 C1 1.399(2) . ?
N2 C28 1.410(3) . ?
N2 C19 1.423(2) . ?
N2 C22 1.430(3) . ?
C15 C14 1.316(3) . ?
C15 C16 1.460(2) . ?
C15 H15 0.9300 . ?
C13 C12 1.376(2) . ?
C13 H13 0.9300 . ?
C10 C9 1.372(2) . ?
C10 C11 1.399(2) . ?
C10 H10 0.9300 . ?
C6 C5 1.377(3) . ?
C6 C1 1.382(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.464(2) . ?
C9 H9 0.9300 . ?
C1 C2 1.386(2) . ?
C12 H12 0.9300 . ?
C19 C20 1.377(3) . ?
C19 C18 1.378(3) . ?
C16 C17 1.379(3) . ?
C16 C21 1.388(2) . ?
C21 C20 1.378(3) . ?
C21 H21 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C5 C4 1.380(3) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C18 C17 1.379(2) . ?
C18 H18 0.9300 . ?
C28 C33 1.380(3) . ?
C28 C29 1.389(3) . ?
C22 C23 1.376(3) . ?
C22 C27 1.380(3) . ?
C20 H20 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C27 C26 1.402(4) . ?
C27 H27 0.9300 . ?
C17 H17 0.9300 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C4 H4 0.9300 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9300 . ?
C33 C32 1.381(3) . ?
C33 H33 0.9300 . ?
C26 C25 1.358(4) . ?
C26 H26 0.9300 . ?
C24 C25 1.355(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C32 C31 1.370(4) . ?
C32 H32 0.9300 . ?
C30 C31 1.365(4) . ?
C30 H30 0.9300 . ?
C31 H31 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
C6 O1 C7 104.13(13) . . ?
C13 C8 C9 118.51(16) . . ?
C13 C8 C7 120.79(17) . . ?
C9 C8 C7 120.69(16) . . ?
C7 N1 C1 104.48(15) . . ?
C28 N2 C19 122.11(18) . . ?
C28 N2 C22 119.90(17) . . ?
C19 N2 C22 117.03(15) . . ?
C14 C15 C16 127.22(18) . . ?
C14 C15 H15 116.4 . . ?
C16 C15 H15 116.4 . . ?
C12 C13 C8 120.71(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C9 C10 C11 121.53(18) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C5 C6 O1 127.86(17) . . ?
C5 C6 C1 124.61(17) . . ?
O1 C6 C1 107.51(16) . . ?
C12 C11 C10 117.24(16) . . ?
C12 C11 C14 119.21(16) . . ?
C10 C11 C14 123.54(17) . . ?
N1 C7 O1 114.82(15) . . ?
N1 C7 C8 128.42(18) . . ?
O1 C7 C8 116.74(15) . . ?
C10 C9 C8 120.45(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C6 C1 C2 119.55(18) . . ?
C6 C1 N1 109.05(15) . . ?
C2 C1 N1 131.36(18) . . ?
C13 C12 C11 121.54(16) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C20 C19 C18 117.73(17) . . ?
C20 C19 N2 122.72(18) . . ?
C18 C19 N2 119.50(18) . . ?
C17 C16 C21 116.31(17) . . ?
C17 C16 C15 120.76(16) . . ?
C21 C16 C15 122.94(18) . . ?
C20 C21 C16 122.02(19) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C1 C2 C3 116.92(19) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C6 C5 C4 114.94(19) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C15 C14 C11 128.57(18) . . ?
C15 C14 H14 115.7 . . ?
C11 C14 H14 115.7 . . ?
C19 C18 C17 121.05(19) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C33 C28 C29 118.3(2) . . ?
C33 C28 N2 120.81(19) . . ?
C29 C28 N2 120.9(2) . . ?
C23 C22 C27 119.2(2) . . ?
C23 C22 N2 119.8(2) . . ?
C27 C22 N2 121.0(2) . . ?
C19 C20 C21 120.85(18) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C4 C3 C2 121.96(19) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C22 C27 C26 119.1(3) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C18 C17 C16 122.01(18) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C28 C33 C32 120.9(2) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?

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
C9 C8 C13 C12 -0.3(3) . . . . ?
C7 C8 C13 C12 -179.38(16) . . . . ?
C7 O1 C6 C5 -177.66(18) . . . . ?
C7 O1 C6 C1 0.82(17) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C14 -179.12(16) . . . . ?
C1 N1 C7 O1 1.2(2) . . . . ?
C1 N1 C7 C8 -177.22(17) . . . . ?
C6 O1 C7 N1 -1.31(19) . . . . ?
C6 O1 C7 C8 177.30(14) . . . . ?
C13 C8 C7 N1 179.44(17) . . . . ?
C9 C8 C7 N1 0.4(3) . . . . ?
C13 C8 C7 O1 1.0(2) . . . . ?
C9 C8 C7 O1 -178.01(16) . . . . ?
C11 C10 C9 C8 -0.9(3) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C10 -179.92(16) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
O1 C6 C1 C2 -178.05(16) . . . . ?
C5 C6 C1 N1 178.37(17) . . . . ?
O1 C6 C1 N1 -0.17(19) . . . . ?
C7 N1 C1 C6 -0.60(19) . . . . ?
C7 N1 C1 C2 176.9(2) . . . . ?
C8 C13 C12 C11 -0.6(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C14 C11 C12 C13 179.86(15) . . . . ?
C28 N2 C19 C20 -39.9(3) . . . . ?
C22 N2 C19 C20 128.9(2) . . . . ?
C28 N2 C19 C18 142.4(2) . . . . ?
C22 N2 C19 C18 -48.8(3) . . . . ?
C14 C15 C16 C17 -169.5(2) . . . . ?
C14 C15 C16 C21 11.0(3) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C15 C16 C21 C20 -179.17(19) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C2 C3 -177.33(19) . . . . ?
O1 C6 C5 C4 177.32(16) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C16 C15 C14 C11 179.37(16) . . . . ?
C12 C11 C14 C15 174.11(19) . . . . ?
C10 C11 C14 C15 -6.8(3) . . . . ?
C20 C19 C18 C17 0.3(3) . . . . ?
N2 C19 C18 C17 178.13(18) . . . . ?
C19 N2 C28 C33 -28.1(3) . . . . ?
C22 N2 C28 C33 163.5(2) . . . . ?
C19 N2 C28 C29 152.5(2) . . . . ?
C22 N2 C28 C29 -16.0(3) . . . . ?
C28 N2 C22 C23 115.0(2) . . . . ?
C19 N2 C22 C23 -54.1(3) . . . . ?
C28 N2 C22 C27 -65.0(3) . . . . ?
C19 N2 C22 C27 126.0(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
N2 C19 C20 C21 -178.94(19) . . . . ?
C16 C21 C20 C19 0.4(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
N2 C22 C27 C26 179.12(18) . . . . ?
C19 C18 C17 C16 1.4(3) . . . . ?
C21 C16 C17 C18 -2.2(3) . . . . ?
C15 C16 C17 C18 178.25(18) . . . . ?
C33 C28 C29 C30 0.6(4) . . . . ?
N2 C28 C29 C30 -179.9(2) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
N2 C22 C23 C24 -179.69(19) . . . . ?
C29 C28 C33 C32 -1.9(4) . . . . ?
N2 C28 C33 C32 178.6(2) . . . . ?
C22 C27 C26 C25 0.7(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C27 C26 C25 C24 0.0(4) . . . . ?
C28 C33 C32 C31 1.8(4) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C33 C32 C31 C30 -0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1419301'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H24 N2 O'
_chemical_formula_weight         368.46

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   7.589(2)
_cell_length_b                   9.368(3)
_cell_length_c                   28.167(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2002.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14162
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3519
_reflns_number_gt                2146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0928P)²+2.0035P] 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   -3(5)
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     255
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
N2 N 0.5465(6) 1.4248(5) 1.15580(16) 0.0656(12) Uani 1 1 d . . .
N1 N 0.4777(7) 0.4065(4) 0.83602(16) 0.0690(13) Uani 1 1 d . . .
O1 O 0.4112(5) 1.5480(4) 1.09760(13) 0.0654(10) Uani 1 1 d . . .
C8 C 0.4812(7) 1.3010(5) 1.08002(19) 0.0572(13) Uani 1 1 d . . .
C19 C 0.4725(8) 0.5128(5) 0.86981(19) 0.0616(13) Uani 1 1 d . . .
C6 C 0.4293(7) 1.6378(6) 1.1365(2) 0.0633(14) Uani 1 1 d . . .
C7 C 0.4871(7) 1.4202(5) 1.11287(19) 0.0581(13) Uani 1 1 d . . .
C9 C 0.5653(8) 1.1745(6) 1.0908(2) 0.0702(16) Uani 1 1 d . . .
H9 H 0.6272 1.1667 1.1192 0.084 Uiso 1 1 calc R . .
C5 C 0.5108(7) 1.5626(5) 1.17176(18) 0.0595(13) Uani 1 1 d . . .
C22 C 0.5988(8) 0.2845(6) 0.8405(2) 0.0689(15) Uani 1 1 d . . .
H22A H 0.7021 0.3142 0.8582 0.083 Uiso 1 1 calc R . .
H22B H 0.6371 0.2555 0.8091 0.083 Uiso 1 1 calc R . .
C20 C 0.3895(8) 0.6445(6) 0.8618(2) 0.0743(16) Uani 1 1 d . . .
H20 H 0.3316 0.6611 0.8332 0.089 Uiso 1 1 calc R . .
C18 C 0.5479(8) 0.4955(6) 0.91482(18) 0.0654(15) Uani 1 1 d . . .
H18 H 0.6017 0.4090 0.9221 0.079 Uiso 1 1 calc R . .
C13 C 0.3928(8) 1.3120(7) 1.03717(19) 0.0677(15) Uani 1 1 d . . .
H13 H 0.3389 1.3977 1.0289 0.081 Uiso 1 1 calc R . .
C16 C 0.4726(10) 0.7328(7) 0.9399(3) 0.090(2) Uani 1 1 d DU . .
C15 C 0.5001(10) 0.8311(7) 0.9810(3) 0.110(3) Uani 1 1 d DU . .
H15 H 0.5601 0.8002 1.0079 0.132 Uiso 1 1 calc R . .
C11 C 0.4657(9) 1.0709(7) 1.0168(2) 0.0855(18) Uani 1 1 d DU . .
C21 C 0.3935(9) 0.7493(6) 0.8962(3) 0.0883(19) Uani 1 1 d U . .
H21 H 0.3396 0.8362 0.8894 0.106 Uiso 1 1 calc R . .
C4 C 0.5442(9) 1.6295(6) 1.2148(2) 0.0783(18) Uani 1 1 d . . .
H4 H 0.6019 1.5821 1.2393 0.094 Uiso 1 1 calc R . .
C12 C 0.3837(9) 1.1990(7) 1.0071(2) 0.0822(18) Uani 1 1 d U . .
H12 H 0.3203 1.2083 0.9790 0.099 Uiso 1 1 calc R . .
C24 C 0.3653(8) 0.4085(7) 0.7944(2) 0.0777(18) Uani 1 1 d . . .
H24A H 0.2601 0.4630 0.8018 0.093 Uiso 1 1 calc R . .
H24B H 0.3289 0.3114 0.7875 0.093 Uiso 1 1 calc R . .
C10 C 0.5593(9) 1.0586(6) 1.0600(2) 0.0807(18) Uani 1 1 d . . .
H10 H 0.6161 0.9738 1.0678 0.097 Uiso 1 1 calc R . .
C23 C 0.5167(10) 0.1597(6) 0.8649(2) 0.0859(19) Uani 1 1 d . . .
H23A H 0.4924 0.1839 0.8974 0.129 Uiso 1 1 calc R . .
H23B H 0.5961 0.0800 0.8639 0.129 Uiso 1 1 calc R . .
H23C H 0.4087 0.1349 0.8492 0.129 Uiso 1 1 calc R . .
C1 C 0.3760(9) 1.7767(6) 1.1405(3) 0.0816(19) Uani 1 1 d . . .
H1 H 0.3224 1.8248 1.1155 0.098 Uiso 1 1 calc R . .
C14 C 0.4348(10) 0.9689(7) 0.9784(3) 0.114(3) Uani 1 1 d DU . .
H14 H 0.3704 0.9969 0.9519 0.137 Uiso 1 1 calc R . .
C3 C 0.4887(9) 1.7683(7) 1.2199(2) 0.0809(18) Uani 1 1 d . . .
H3 H 0.5074 1.8148 1.2487 0.097 Uiso 1 1 calc R . .
C17 C 0.5457(9) 0.5991(7) 0.9482(2) 0.0806(19) Uani 1 1 d . . .
H17 H 0.5948 0.5802 0.9778 0.097 Uiso 1 1 calc R . .
C2 C 0.4058(10) 1.8408(7) 1.1834(3) 0.095(2) Uani 1 1 d . . .
H2 H 0.3697 1.9347 1.1881 0.114 Uiso 1 1 calc R . .
C25 C 0.4476(11) 0.4695(10) 0.7514(2) 0.114(3) Uani 1 1 d . . .
H25A H 0.4908 0.5636 0.7584 0.171 Uiso 1 1 calc R . .
H25B H 0.3617 0.4749 0.7265 0.171 Uiso 1 1 calc R . .
H25C H 0.5437 0.4099 0.7416 0.171 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
N2 C7 1.292(6) . ?
N2 C5 1.394(7) . ?
N1 C19 1.378(6) . ?
N1 C24 1.450(7) . ?
N1 C22 1.472(7) . ?
O1 C6 1.388(6) . ?
O1 C7 1.396(6) . ?
C8 C9 1.379(7) . ?
C8 C13 1.385(7) . ?
C8 C7 1.451(7) . ?
C19 C20 1.403(8) . ?
C19 C18 1.401(7) . ?
C6 C1 1.367(8) . ?
C6 C5 1.366(7) . ?
C9 C10 1.390(8) . ?
C9 H9 0.9300 . ?
C5 C4 1.388(8) . ?
C22 C23 1.492(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C18 C17 1.351(8) . ?
C18 H18 0.9300 . ?
C13 C12 1.358(8) . ?
C13 H13 0.9300 . ?
C16 C21 1.379(10) . ?
C16 C17 1.390(10) . ?
C16 C15 1.494(9) . ?
C15 C14 1.385(5) . ?
C15 H15 0.9300 . ?
C11 C12 1.379(9) . ?
C11 C10 1.414(9) . ?
C11 C14 1.463(8) . ?
C21 H21 0.9300 . ?
C4 C3 1.375(8) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C24 C25 1.478(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C10 H10 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C1 C2 1.369(9) . ?
C1 H1 0.9300 . ?
C14 H14 0.9300 . ?
C3 C2 1.384(9) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
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
C7 N2 C5 105.3(4) . . ?
C19 N1 C24 122.2(5) . . ?
C19 N1 C22 121.3(4) . . ?
C24 N1 C22 116.5(4) . . ?
C6 O1 C7 103.7(4) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 C7 120.4(5) . . ?
C13 C8 C7 120.9(5) . . ?
N1 C19 C20 122.5(5) . . ?
N1 C19 C18 122.0(5) . . ?
C20 C19 C18 115.5(5) . . ?
C1 C6 C5 124.3(6) . . ?
C1 C6 O1 127.8(6) . . ?
C5 C6 O1 107.8(5) . . ?
N2 C7 O1 113.8(4) . . ?
N2 C7 C8 129.3(5) . . ?
O1 C7 C8 116.8(4) . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 N2 109.3(5) . . ?
C4 C5 N2 131.6(5) . . ?
N1 C22 C23 112.8(5) . . ?
N1 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C18 C19 122.8(6) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C12 C13 C8 120.7(6) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C21 C16 C17 115.2(6) . . ?
C21 C16 C15 133.1(7) . . ?
C17 C16 C15 111.7(7) . . ?
C14 C15 C16 118.9(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C12 C11 C10 118.0(6) . . ?
C12 C11 C14 110.4(7) . . ?
C10 C11 C14 131.6(7) . . ?
C16 C21 C20 123.8(6) . . ?
C16 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N1 C24 C25 114.7(6) . . ?
N1 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N1 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C1 C2 116.3(6) . . ?
C6 C1 H1 121.9 . . ?
C2 C1 H1 121.9 . . ?
C15 C14 C11 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C11 C14 H14 119.6 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C18 C17 C16 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 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
C24 N1 C19 C20 -14.6(9) . . . . ?
C22 N1 C19 C20 165.4(5) . . . . ?
C24 N1 C19 C18 164.5(6) . . . . ?
C22 N1 C19 C18 -15.5(8) . . . . ?
C7 O1 C6 C1 -179.8(6) . . . . ?
C7 O1 C6 C5 -0.3(5) . . . . ?
C5 N2 C7 O1 0.1(6) . . . . ?
C5 N2 C7 C8 -176.7(5) . . . . ?
C6 O1 C7 N2 0.1(6) . . . . ?
C6 O1 C7 C8 177.4(5) . . . . ?
C9 C8 C7 N2 -8.4(9) . . . . ?
C13 C8 C7 N2 172.1(6) . . . . ?
C9 C8 C7 O1 174.8(5) . . . . ?
C13 C8 C7 O1 -4.6(8) . . . . ?
C13 C8 C9 C10 -1.4(9) . . . . ?
C7 C8 C9 C10 179.2(5) . . . . ?
C1 C6 C5 C4 -0.4(9) . . . . ?
O1 C6 C5 C4 -179.9(5) . . . . ?
C1 C6 C5 N2 179.9(6) . . . . ?
O1 C6 C5 N2 0.4(6) . . . . ?
C7 N2 C5 C6 -0.3(6) . . . . ?
C7 N2 C5 C4 -179.9(6) . . . . ?
C19 N1 C22 C23 92.5(6) . . . . ?
C24 N1 C22 C23 -87.4(6) . . . . ?
N1 C19 C20 C21 -177.6(6) . . . . ?
C18 C19 C20 C21 3.3(9) . . . . ?
N1 C19 C18 C17 179.3(6) . . . . ?
C20 C19 C18 C17 -1.6(9) . . . . ?
C9 C8 C13 C12 2.2(9) . . . . ?
C7 C8 C13 C12 -178.3(5) . . . . ?
C21 C16 C15 C14 1.3(12) . . . . ?
C17 C16 C15 C14 -179.9(6) . . . . ?
C17 C16 C21 C20 -1.9(10) . . . . ?
C15 C16 C21 C20 176.8(7) . . . . ?
C19 C20 C21 C16 -1.5(10) . . . . ?
C6 C5 C4 C3 1.6(9) . . . . ?
N2 C5 C4 C3 -178.8(6) . . . . ?
C8 C13 C12 C11 -2.0(10) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
C14 C11 C12 C13 -179.8(6) . . . . ?
C19 N1 C24 C25 95.6(7) . . . . ?
C22 N1 C24 C25 -84.4(7) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C12 C11 C10 C9 0.0(9) . . . . ?
C14 C11 C10 C9 -179.1(7) . . . . ?
C5 C6 C1 C2 -1.0(10) . . . . ?
O1 C6 C1 C2 178.4(6) . . . . ?
C16 C15 C14 C11 -177.1(6) . . . . ?
C12 C11 C14 C15 -178.1(6) . . . . ?
C10 C11 C14 C15 1.1(11) . . . . ?
C5 C4 C3 C2 -1.3(10) . . . . ?
C19 C18 C17 C16 -1.9(10) . . . . ?
C21 C16 C17 C18 3.6(10) . . . . ?
C15 C16 C17 C18 -175.4(6) . . . . ?
C6 C1 C2 C3 1.3(11) . . . . ?
C4 C3 C2 C1 -0.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1419302'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 N O5'
_chemical_formula_weight         483.54

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0966(11)
_cell_length_b                   12.219(3)
_cell_length_c                   20.093(4)
_cell_angle_alpha                96.803(3)
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                97.956(3)
_cell_volume                     1220.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    921
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      18.84
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9203
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4539
_reflns_number_gt                1963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4539
_refine_ls_number_parameters     346
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2630
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.000
_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 1.8261(6) 0.5915(3) 0.62918(15) 0.0707(9) Uani 1 1 d . . .
O2 O 0.1501(8) 1.0973(3) 0.09231(19) 0.1003(13) Uani 1 1 d . A .
O3 O 0.4051(7) 0.9660(3) 0.10962(17) 0.0818(11) Uani 1 1 d . A .
O4 O 0.0859(9) 0.7181(3) 0.0902(2) 0.1188(16) Uani 1 1 d . A .
O5 O -0.2440(7) 0.6102(3) 0.12545(17) 0.0802(10) Uani 1 1 d . A .
N1 N 1.9451(8) 0.7703(3) 0.67538(19) 0.0632(10) Uani 1 1 d . . .
C1 C 2.1130(9) 0.7064(4) 0.7068(2) 0.0584(12) Uani 1 1 d . . .
C2 C 2.3270(10) 0.7350(4) 0.7568(3) 0.0766(14) Uani 1 1 d . . .
H2 H 2.3751 0.8082 0.7776 0.092 Uiso 1 1 calc R . .
C3 C 2.4679(10) 0.6531(5) 0.7752(3) 0.0805(15) Uani 1 1 d . . .
H3 H 2.6170 0.6715 0.8078 0.097 Uiso 1 1 calc R . .
C4 C 2.3902(11) 0.5432(5) 0.7458(3) 0.0817(16) Uani 1 1 d . . .
H4 H 2.4864 0.4890 0.7599 0.098 Uiso 1 1 calc R . .
C5 C 2.1743(11) 0.5120(4) 0.6962(3) 0.0748(14) Uani 1 1 d . . .
H5 H 2.1227 0.4384 0.6762 0.090 Uiso 1 1 calc R . .
C6 C 2.0409(9) 0.5956(4) 0.6781(2) 0.0611(12) Uani 1 1 d . . .
C7 C 1.7824(10) 0.7000(4) 0.6304(2) 0.0638(12) Uani 1 1 d . . .
C8 C 1.5680(9) 0.7227(5) 0.5828(2) 0.0672(13) Uani 1 1 d . A .
C9 C 1.5370(10) 0.8300(5) 0.5756(3) 0.0829(16) Uani 1 1 d . . .
H9 H 1.6510 0.8889 0.6021 0.100 Uiso 1 1 calc R . .
C10 C 1.3369(13) 0.8517(6) 0.5290(3) 0.104(2) Uani 1 1 d . A .
H10 H 1.3203 0.9254 0.5247 0.125 Uiso 1 1 calc R . .
C11 C 1.1601(14) 0.7672(9) 0.4884(3) 0.129(3) Uani 1 1 d D . .
C12 C 1.1968(12) 0.6612(8) 0.4975(3) 0.119(3) Uani 1 1 d . A .
H12 H 1.0816 0.6022 0.4715 0.143 Uiso 1 1 calc R . .
C13 C 1.3933(11) 0.6367(5) 0.5428(3) 0.0865(16) Uani 1 1 d . . .
H13 H 1.4100 0.5628 0.5468 0.104 Uiso 1 1 calc R A .
C16 C 0.6458(12) 0.8322(6) 0.3530(3) 0.0897(19) Uani 1 1 d D . .
C17 C 0.6506(10) 0.9328(5) 0.3284(3) 0.0848(16) Uani 1 1 d . A .
H17 H 0.7876 0.9907 0.3461 0.102 Uiso 1 1 calc R . .
C18 C 0.4603(9) 0.9507(4) 0.2787(2) 0.0704(13) Uani 1 1 d . . .
H18 H 0.4732 1.0202 0.2638 0.084 Uiso 1 1 calc R A .
C19 C 0.2464(9) 0.8673(4) 0.2496(2) 0.0540(9) Uani 1 1 d U A .
C20 C 0.2421(10) 0.7634(4) 0.2733(2) 0.0716(14) Uani 1 1 d . . .
H20 H 0.1089 0.7045 0.2545 0.086 Uiso 1 1 calc R A .
C21 C 0.4332(12) 0.7479(5) 0.3239(3) 0.0851(17) Uani 1 1 d . A .
H21 H 0.4213 0.6789 0.3395 0.102 Uiso 1 1 calc R . .
C22 C 0.0502(8) 0.8855(3) 0.2014(2) 0.0467(8) Uani 1 1 d U . .
H22 H 0.1564 0.8629 0.1658 0.056 Uiso 1 1 calc R A .
C23 C 0.0510(8) 0.9925(3) 0.1783(2) 0.0613(12) Uani 1 1 d . A .
H23A H 0.1091 1.0501 0.2167 0.074 Uiso 1 1 calc R . .
H23B H -0.1308 0.9994 0.1613 0.074 Uiso 1 1 calc R . .
C24 C 0.2276(9) 1.0141(4) 0.1235(2) 0.0600(12) Uani 1 1 d . . .
C25 C 0.2613(16) 1.1176(6) 0.0283(3) 0.131(3) Uani 1 1 d D . .
H25A H 0.3159 1.0498 0.0079 0.157 Uiso 1 1 calc R A .
H25B H 0.1250 1.1384 -0.0032 0.157 Uiso 1 1 calc R . .
C26 C 0.4775(19) 1.2016(6) 0.0417(4) 0.181(4) Uani 1 1 d D A .
H26A H 0.4297 1.2652 0.0678 0.272 Uiso 1 1 calc R . .
H26B H 0.5304 1.2222 -0.0001 0.272 Uiso 1 1 calc R . .
H26C H 0.6233 1.1760 0.0666 0.272 Uiso 1 1 calc R . .
C27 C -0.1625(8) 0.7967(3) 0.1731(2) 0.0559(9) Uani 1 1 d U A .
H27A H -0.3037 0.8287 0.1496 0.067 Uiso 1 1 calc R . .
H27B H -0.2349 0.7631 0.2099 0.067 Uiso 1 1 calc R . .
C28 C -0.0861(11) 0.7066(4) 0.1252(2) 0.0688(13) Uani 1 1 d . . .
C29 C -0.2023(11) 0.5157(4) 0.0784(3) 0.0959(18) Uani 1 1 d . . .
H29A H -0.1585 0.5410 0.0364 0.115 Uiso 1 1 calc R A .
H29B H -0.3653 0.4621 0.0684 0.115 Uiso 1 1 calc R . .
C30 C 0.0201(11) 0.4610(5) 0.1083(3) 0.1032(19) Uani 1 1 d . A .
H30A H 0.1863 0.5103 0.1117 0.155 Uiso 1 1 calc R . .
H30B H 0.0291 0.3930 0.0800 0.155 Uiso 1 1 calc R . .
H30C H -0.0126 0.4447 0.1526 0.155 Uiso 1 1 calc R . .
C14 C 0.919(2) 0.7547(10) 0.4394(5) 0.061(4) Uani 0.494(19) 1 d PDU A 1
H14 H 0.7944 0.6898 0.4328 0.073 Uiso 0.494(19) 1 calc PR A 1
C15 C 0.882(2) 0.8402(11) 0.4043(6) 0.052(4) Uani 0.494(19) 1 d PDU A 1
H15 H 1.0063 0.9050 0.4124 0.062 Uiso 0.494(19) 1 calc PR A 1
C14A C 1.004(3) 0.8381(11) 0.4387(7) 0.069(4) Uani 0.506(19) 1 d PU A 2
H14A H 1.0590 0.9124 0.4342 0.082 Uiso 0.506(19) 1 calc PR A 2
C15A C 0.796(3) 0.7777(11) 0.4066(6) 0.062(4) Uani 0.506(19) 1 d PU A 2
H15A H 0.7398 0.7056 0.4152 0.074 Uiso 0.506(19) 1 calc PR A 2


_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 C7 1.372(5) . ?
O1 C6 1.381(5) . ?
O2 C24 1.338(5) . ?
O2 C25 1.493(7) . ?
O3 C24 1.186(5) . ?
O4 C28 1.186(5) . ?
O5 C28 1.333(5) . ?
O5 C29 1.458(6) . ?
N1 C7 1.303(6) . ?
N1 C1 1.387(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.389(6) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.451(6) . ?
C8 C9 1.365(6) . ?
C8 C13 1.389(7) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(10) . ?
C11 C14 1.469(13) . ?
C11 C14A 1.614(16) . ?
C12 C13 1.368(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 C17 1.377(7) . ?
C16 C21 1.410(8) . ?
C16 C15 1.479(12) . ?
C16 C15A 1.524(15) . ?
C17 C18 1.373(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(6) . ?
C18 H18 0.9300 . ?
C19 C22 1.376(5) . ?
C19 C20 1.405(6) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.438(5) . ?
C22 C23 1.438(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.520(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.378(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.497(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.500(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 C15 1.351(18) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C14A C15A 1.27(2) . ?
C14A H14A 0.9300 . ?
C15A H15A 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
C7 O1 C6 104.8(4) . . ?
C24 O2 C25 117.5(4) . . ?
C28 O5 C29 116.9(4) . . ?
C7 N1 C1 105.2(4) . . ?
C2 C1 N1 131.6(4) . . ?
C2 C1 C6 119.3(4) . . ?
N1 C1 C6 109.0(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 116.0(5) . . ?
C6 C5 H5 122.0 . . ?
C4 C5 H5 122.0 . . ?
C5 C6 O1 129.5(5) . . ?
C5 C6 C1 123.5(5) . . ?
O1 C6 C1 107.0(4) . . ?
N1 C7 O1 114.0(4) . . ?
N1 C7 C8 128.3(5) . . ?
O1 C7 C8 117.7(5) . . ?
C9 C8 C13 118.5(5) . . ?
C9 C8 C7 120.3(5) . . ?
C13 C8 C7 121.2(5) . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 115.6(6) . . ?
C12 C11 C14 105.4(9) . . ?
C10 C11 C14 138.8(9) . . ?
C12 C11 C14A 142.8(9) . . ?
C10 C11 C14A 100.9(9) . . ?
C14 C11 C14A 39.6(5) . . ?
C11 C12 C13 123.8(7) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C8 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C17 C16 C21 115.9(5) . . ?
C17 C16 C15 108.5(8) . . ?
C21 C16 C15 135.6(8) . . ?
C17 C16 C15A 140.5(8) . . ?
C21 C16 C15A 103.6(7) . . ?
C15 C16 C15A 32.2(5) . . ?
C18 C17 C16 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 122.1(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C22 C19 C20 121.3(4) . . ?
C22 C19 C18 122.6(4) . . ?
C20 C19 C18 116.1(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 122.7(5) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
C19 C22 C27 120.1(4) . . ?
C19 C22 C23 121.4(4) . . ?
C27 C22 C23 118.6(4) . . ?
C19 C22 H22 90.1 . . ?
C27 C22 H22 90.1 . . ?
C23 C22 H22 90.1 . . ?
C22 C23 C24 115.1(4) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
O3 C24 O2 124.6(4) . . ?
O3 C24 C23 126.6(4) . . ?
O2 C24 C23 108.8(4) . . ?
C26 C25 O2 110.0(7) . . ?
C26 C25 H25A 109.7 . . ?
O2 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
O2 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C28 115.4(4) . . ?
C22 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C22 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
O4 C28 O5 123.7(5) . . ?
O4 C28 C27 125.7(5) . . ?
O5 C28 C27 110.6(4) . . ?
O5 C29 C30 110.2(5) . . ?
O5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 C11 118.2(12) . . ?
C15 C14 H14 120.9 . . ?
C11 C14 H14 120.9 . . ?
C14 C15 C16 121.0(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15A C14A C11 110.1(13) . . ?
C15A C14A H14A 125.0 . . ?
C11 C14A H14A 125.0 . . ?
C14A C15A C16 114.9(14) . . ?
C14A C15A H15A 122.5 . . ?
C16 C15A H15A 122.5 . . ?

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
C7 N1 C1 C2 178.2(5) . . . . ?
C7 N1 C1 C6 0.0(5) . . . . ?
N1 C1 C2 C3 -176.0(5) . . . . ?
C6 C1 C2 C3 2.1(7) . . . . ?
C1 C2 C3 C4 -2.3(7) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 O1 177.5(4) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C7 O1 C6 C5 -177.0(5) . . . . ?
C7 O1 C6 C1 0.7(4) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
N1 C1 C6 C5 177.4(4) . . . . ?
C2 C1 C6 O1 -178.9(4) . . . . ?
N1 C1 C6 O1 -0.4(5) . . . . ?
C1 N1 C7 O1 0.5(5) . . . . ?
C1 N1 C7 C8 -179.2(4) . . . . ?
C6 O1 C7 N1 -0.8(5) . . . . ?
C6 O1 C7 C8 179.0(4) . . . . ?
N1 C7 C8 C9 8.2(7) . . . . ?
O1 C7 C8 C9 -171.4(4) . . . . ?
N1 C7 C8 C13 -173.1(4) . . . . ?
O1 C7 C8 C13 7.3(6) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
C7 C8 C9 C10 178.3(4) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C9 C10 C11 C14 173.5(8) . . . . ?
C9 C10 C11 C14A -172.6(6) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C14 C11 C12 C13 -175.9(6) . . . . ?
C14A C11 C12 C13 167.4(9) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C7 C8 C13 C12 -178.7(5) . . . . ?
C21 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C17 C18 178.4(6) . . . . ?
C15A C16 C17 C18 -176.5(8) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C22 177.9(4) . . . . ?
C17 C18 C19 C20 -1.5(6) . . . . ?
C22 C19 C20 C21 -177.0(4) . . . . ?
C18 C19 C20 C21 2.4(6) . . . . ?
C19 C20 C21 C16 -2.2(7) . . . . ?
C17 C16 C21 C20 0.8(7) . . . . ?
C15 C16 C21 C20 -176.8(7) . . . . ?
C15A C16 C21 C20 178.7(6) . . . . ?
C20 C19 C22 C27 -1.1(6) . . . . ?
C18 C19 C22 C27 179.5(4) . . . . ?
C20 C19 C22 C23 178.5(4) . . . . ?
C18 C19 C22 C23 -0.8(6) . . . . ?
C19 C22 C23 C24 83.2(5) . . . . ?
C27 C22 C23 C24 -97.2(4) . . . . ?
C25 O2 C24 O3 11.3(8) . . . . ?
C25 O2 C24 C23 -168.5(5) . . . . ?
C22 C23 C24 O3 -18.8(7) . . . . ?
C22 C23 C24 O2 161.0(4) . . . . ?
C24 O2 C25 C26 -96.8(7) . . . . ?
C19 C22 C27 C28 -72.9(5) . . . . ?
C23 C22 C27 C28 107.4(4) . . . . ?
C29 O5 C28 O4 -1.5(7) . . . . ?
C29 O5 C28 C27 176.9(4) . . . . ?
C22 C27 C28 O4 -29.5(7) . . . . ?
C22 C27 C28 O5 152.2(4) . . . . ?
C28 O5 C29 C30 83.6(5) . . . . ?
C12 C11 C14 C15 -158.6(8) . . . . ?
C10 C11 C14 C15 27.4(14) . . . . ?
C14A C11 C14 C15 5.6(9) . . . . ?
C11 C14 C15 C16 178.6(7) . . . . ?
C17 C16 C15 C14 176.3(8) . . . . ?
C21 C16 C15 C14 -6.0(14) . . . . ?
C15A C16 C15 C14 2.3(10) . . . . ?
C12 C11 C14A C15A 24.6(15) . . . . ?
C10 C11 C14A C15A -166.6(8) . . . . ?
C14 C11 C14A C15A -1.0(9) . . . . ?
C11 C14A C15A C16 -174.5(7) . . . . ?
C17 C16 C15A C14A -5.0(15) . . . . ?
C21 C16 C15A C14A 178.0(8) . . . . ?
C15 C16 C15A C14A 4.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1419303'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16.50 N1.50 O'
_chemical_formula_weight         341.89

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   22.153(3)
_cell_length_b                   9.6897(14)
_cell_length_c                   17.251(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.937(2)
_cell_angle_gamma                90.00
_cell_volume                     3683.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12667
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3242
_reflns_number_gt                2584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0831P)²+1.1870P] 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         3242
_refine_ls_number_parameters     241
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
N1 N 0.0000 0.30759(19) 0.2500 0.0582(5) Uani 1 2 d S . .
N2 N 0.31317(7) -0.06807(16) 0.04488(9) 0.0640(4) Uani 1 1 d U . .
O1 O 0.40681(6) 0.01998(14) 0.06247(8) 0.0750(4) Uani 1 1 d U . .
C5 C 0.05277(7) 0.38147(16) 0.23503(9) 0.0486(4) Uani 1 1 d . . .
C6 C 0.04839(8) 0.49912(16) 0.18866(10) 0.0526(4) Uani 1 1 d . . .
H6 H 0.0106 0.5292 0.1667 0.063 Uiso 1 1 calc R . .
C10 C 0.10974(7) 0.33903(17) 0.26722(10) 0.0541(4) Uani 1 1 d . . .
H10 H 0.1134 0.2620 0.2995 0.065 Uiso 1 1 calc R . .
C8 C 0.15718(7) 0.52765(16) 0.20479(10) 0.0523(4) Uani 1 1 d . . .
C7 C 0.09986(7) 0.57137(17) 0.17503(10) 0.0531(4) Uani 1 1 d . . .
H7 H 0.0960 0.6514 0.1452 0.064 Uiso 1 1 calc R . .
C9 C 0.16096(7) 0.41047(18) 0.25166(10) 0.0573(4) Uani 1 1 d . . .
H9 H 0.1988 0.3797 0.2730 0.069 Uiso 1 1 calc R . .
C13 C 0.28184(8) 0.42400(19) 0.14256(10) 0.0576(4) Uani 1 1 d . . .
C4 C 0.0000 0.1614(2) 0.2500 0.0541(6) Uani 1 2 d S . .
C17 C 0.26300(8) 0.1937(2) 0.09193(10) 0.0625(5) Uani 1 1 d . . .
H17 H 0.2354 0.1249 0.0752 0.075 Uiso 1 1 calc R . .
C11 C 0.21100(8) 0.60659(19) 0.18843(12) 0.0670(5) Uani 1 1 d . . .
H11 H 0.2083 0.7015 0.1952 0.080 Uiso 1 1 calc R . .
C20 C 0.35401(9) -0.1691(2) 0.02588(10) 0.0649(5) Uani 1 1 d U . .
C25 C 0.41171(9) -0.1146(2) 0.03719(10) 0.0656(5) Uani 1 1 d U . .
C19 C 0.34703(9) 0.0382(2) 0.06611(10) 0.0656(5) Uani 1 1 d U . .
C18 C 0.24204(8) 0.31930(19) 0.11570(10) 0.0622(5) Uani 1 1 d . . .
H18 H 0.2004 0.3343 0.1137 0.075 Uiso 1 1 calc R . .
C1 C 0.0000 -0.1262(3) 0.2500 0.0808(9) Uani 1 2 d S . .
H1 H 0.0000 -0.2222 0.2500 0.097 Uiso 1 2 calc SR . .
C12 C 0.26316(8) 0.5617(2) 0.16529(12) 0.0687(5) Uani 1 1 d . . .
H12 H 0.2927 0.6294 0.1633 0.082 Uiso 1 1 calc R . .
C14 C 0.34347(8) 0.3977(2) 0.14274(13) 0.0734(6) Uani 1 1 d . . .
H14 H 0.3711 0.4663 0.1596 0.088 Uiso 1 1 calc R . .
C16 C 0.32471(8) 0.16895(19) 0.09273(10) 0.0596(5) Uani 1 1 d . . .
C24 C 0.46278(10) -0.1885(2) 0.02418(13) 0.0799(6) Uani 1 1 d . . .
H24 H 0.5015 -0.1504 0.0314 0.096 Uiso 1 1 calc R . .
C3 C 0.03212(9) 0.08826(19) 0.19919(11) 0.0658(5) Uani 1 1 d . . .
H3 H 0.0539 0.1352 0.1642 0.079 Uiso 1 1 calc R . .
C15 C 0.36479(9) 0.2732(2) 0.11874(13) 0.0743(6) Uani 1 1 d . . .
H15 H 0.4064 0.2587 0.1199 0.089 Uiso 1 1 calc R . .
C23 C 0.45269(13) -0.3219(2) -0.00008(14) 0.0906(7) Uani 1 1 d . . .
H23 H 0.4857 -0.3765 -0.0092 0.109 Uiso 1 1 calc R . .
C21 C 0.34468(12) -0.3032(2) 0.00092(13) 0.0849(7) Uani 1 1 d . . .
H21 H 0.3060 -0.3411 -0.0071 0.102 Uiso 1 1 calc R . .
C22 C 0.39525(13) -0.3780(3) -0.01150(14) 0.0925(7) Uani 1 1 d . . .
H22 H 0.3907 -0.4690 -0.0281 0.111 Uiso 1 1 calc R . .
C2 C 0.03209(11) -0.0544(2) 0.20011(13) 0.0793(6) Uani 1 1 d . . .
H2 H 0.0544 -0.1023 0.1660 0.095 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
N1 C4 1.416(3) . ?
N1 C5 1.4172(18) . ?
N1 C5 1.4172(18) 2 ?
N2 C19 1.304(2) . ?
N2 C20 1.395(2) . ?
O1 C19 1.344(2) . ?
O1 C25 1.383(2) . ?
C5 C10 1.388(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.379(2) . ?
C6 H6 0.9300 . ?
C10 C9 1.379(2) . ?
C10 H10 0.9300 . ?
C8 C7 1.386(2) . ?
C8 C9 1.391(2) . ?
C8 C11 1.468(2) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C13 C14 1.389(3) . ?
C13 C18 1.392(2) . ?
C13 C12 1.462(3) . ?
C4 C3 1.381(2) . ?
C4 C3 1.381(2) 2 ?
C17 C18 1.380(3) . ?
C17 C16 1.387(3) . ?
C17 H17 0.9300 . ?
C11 C12 1.334(2) . ?
C11 H11 0.9300 . ?
C20 C21 1.378(3) . ?
C20 C25 1.378(3) . ?
C25 C24 1.377(3) . ?
C19 C16 1.451(3) . ?
C18 H18 0.9300 . ?
C1 C2 1.363(3) 2 ?
C1 C2 1.363(3) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C16 C15 1.388(3) . ?
C24 C23 1.370(3) . ?
C24 H24 0.9300 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C23 C22 1.379(4) . ?
C23 H23 0.9300 . ?
C21 C22 1.369(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C2 H2 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
C4 N1 C5 120.34(9) . . ?
C4 N1 C5 120.34(9) . 2 ?
C5 N1 C5 119.32(18) . 2 ?
C19 N2 C20 104.61(16) . . ?
C19 O1 C25 104.41(16) . . ?
C10 C5 C6 118.67(14) . . ?
C10 C5 N1 120.71(15) . . ?
C6 C5 N1 120.61(14) . . ?
C7 C6 C5 120.31(15) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C9 C10 C5 120.39(16) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C7 C8 C9 117.55(15) . . ?
C7 C8 C11 120.05(16) . . ?
C9 C8 C11 122.38(16) . . ?
C6 C7 C8 121.59(16) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C10 C9 C8 121.44(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C14 C13 C18 117.12(17) . . ?
C14 C13 C12 118.18(16) . . ?
C18 C13 C12 124.56(16) . . ?
C3 C4 C3 118.2(2) . 2 ?
C3 C4 N1 120.89(11) . . ?
C3 C4 N1 120.89(11) 2 . ?
C18 C17 C16 120.74(17) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C12 C11 C8 129.29(17) . . ?
C12 C11 H11 115.4 . . ?
C8 C11 H11 115.4 . . ?
C21 C20 C25 120.9(2) . . ?
C21 C20 N2 130.9(2) . . ?
C25 C20 N2 108.19(17) . . ?
C24 C25 C20 122.9(2) . . ?
C24 C25 O1 129.4(2) . . ?
C20 C25 O1 107.72(16) . . ?
N2 C19 O1 115.07(17) . . ?
N2 C19 C16 124.98(18) . . ?
O1 C19 C16 119.95(18) . . ?
C17 C18 C13 121.40(17) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C2 C1 C2 118.6(3) 2 . ?
C2 C1 H1 120.7 2 . ?
C2 C1 H1 120.7 . . ?
C11 C12 C13 130.99(17) . . ?
C11 C12 H12 114.5 . . ?
C13 C12 H12 114.5 . . ?
C15 C14 C13 121.91(18) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C17 C16 C15 118.31(17) . . ?
C17 C16 C19 121.03(17) . . ?
C15 C16 C19 120.66(17) . . ?
C23 C24 C25 115.4(2) . . ?
C23 C24 H24 122.3 . . ?
C25 C24 H24 122.3 . . ?
C4 C3 C2 120.35(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C14 C15 C16 120.51(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C22 C21 C20 116.7(2) . . ?
C22 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?

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
C4 N1 C5 C10 -41.67(17) . . . . ?
C5 N1 C5 C10 138.33(17) 2 . . . ?
C4 N1 C5 C6 139.26(12) . . . . ?
C5 N1 C5 C6 -40.74(12) 2 . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
N1 C5 C6 C7 179.28(14) . . . . ?
C6 C5 C10 C9 -1.7(2) . . . . ?
N1 C5 C10 C9 179.23(14) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C9 C8 C7 C6 -2.4(2) . . . . ?
C11 C8 C7 C6 179.42(15) . . . . ?
C5 C10 C9 C8 1.2(3) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C11 C8 C9 C10 179.01(16) . . . . ?
C5 N1 C4 C3 -35.26(12) . . . . ?
C5 N1 C4 C3 144.74(12) 2 . . . ?
C5 N1 C4 C3 144.74(12) . . . 2 ?
C5 N1 C4 C3 -35.26(12) 2 . . 2 ?
C7 C8 C11 C12 -133.4(2) . . . . ?
C9 C8 C11 C12 48.5(3) . . . . ?
C19 N2 C20 C21 178.9(2) . . . . ?
C19 N2 C20 C25 -0.2(2) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
N2 C20 C25 C24 179.51(17) . . . . ?
C21 C20 C25 O1 -179.61(18) . . . . ?
N2 C20 C25 O1 -0.5(2) . . . . ?
C19 O1 C25 C24 -179.08(19) . . . . ?
C19 O1 C25 C20 0.90(19) . . . . ?
C20 N2 C19 O1 0.8(2) . . . . ?
C20 N2 C19 C16 -178.78(16) . . . . ?
C25 O1 C19 N2 -1.1(2) . . . . ?
C25 O1 C19 C16 178.52(16) . . . . ?
C16 C17 C18 C13 -1.2(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
C12 C13 C18 C17 177.04(18) . . . . ?
C8 C11 C12 C13 5.9(4) . . . . ?
C14 C13 C12 C11 -161.6(2) . . . . ?
C18 C13 C12 C11 22.8(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C15 -176.95(19) . . . . ?
C18 C17 C16 C15 0.6(3) . . . . ?
C18 C17 C16 C19 -178.56(17) . . . . ?
N2 C19 C16 C17 -4.9(3) . . . . ?
O1 C19 C16 C17 175.52(16) . . . . ?
N2 C19 C16 C15 175.93(19) . . . . ?
O1 C19 C16 C15 -3.6(3) . . . . ?
C20 C25 C24 C23 -0.8(3) . . . . ?
O1 C25 C24 C23 179.19(19) . . . . ?
C3 C4 C3 C2 -0.44(14) 2 . . . ?
N1 C4 C3 C2 179.56(14) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C19 C16 C15 C14 178.95(19) . . . . ?
C25 C24 C23 C22 0.7(3) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
N2 C20 C21 C22 -178.70(19) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C24 C23 C22 C21 -0.1(4) . . . . ?
C2 C1 C2 C3 -0.44(14) 2 . . . ?
C4 C3 C2 C1 0.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.034
