# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 1579297'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H19 N2 O2'
_chemical_formula_weight         451.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.399(2)
_cell_length_b                   10.919(2)
_cell_length_c                   11.408(2)
_cell_angle_alpha                80.90(3)
_cell_angle_beta                 72.01(3)
_cell_angle_gamma                68.39(3)
_cell_volume                     1144.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1939
_cell_measurement_theta_min      1.879
_cell_measurement_theta_max      25.386

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4217
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4217
_reflns_number_gt                1939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4217
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2443(3) 0.2912(2) 0.8898(2) 0.0928(8) Uani 1 1 d . . . . .
C1 C 0.6219(3) 0.2016(3) 1.1146(3) 0.0599(8) Uani 1 1 d . . . . .
N1 N 0.7426(3) 0.9476(3) -0.1658(3) 0.0965(10) Uani 1 1 d . . . . .
O2 O 0.3195(3) 0.3996(2) 0.3162(2) 0.0910(7) Uani 1 1 d . . . . .
N2 N 1.0665(3) 0.7826(3) 0.3039(3) 0.0928(10) Uani 1 1 d . . . . .
C2 C 0.5631(3) 0.1003(3) 1.1672(3) 0.0658(8) Uani 1 1 d . . . . .
H2A H 0.5069 0.0811 1.1282 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5863(3) 0.0316(3) 1.2714(3) 0.0697(9) Uani 1 1 d . . . . .
H3A H 0.5452 -0.0335 1.3026 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6721(3) 0.0549(3) 1.3364(3) 0.0697(9) Uani 1 1 d . . . . .
C5 C 0.7360(3) 0.1518(3) 1.2850(3) 0.0646(8) Uani 1 1 d . . . . .
C6 C 0.7135(3) 0.2240(3) 1.1738(3) 0.0589(8) Uani 1 1 d . . . . .
C7 C 0.6920(4) -0.0109(4) 1.4470(3) 0.0857(11) Uani 1 1 d . . . . .
H7A H 0.6514 -0.0761 1.4805 0.103 Uiso 1 1 calc R U . . .
C8 C 0.7716(5) 0.0193(5) 1.5082(4) 0.1017(13) Uani 1 1 d . . . . .
H8A H 0.7825 -0.0243 1.5834 0.122 Uiso 1 1 calc R U . . .
C9 C 0.8343(4) 0.1125(5) 1.4595(4) 0.0945(12) Uani 1 1 d . . . . .
H9A H 0.8874 0.1316 1.5019 0.113 Uiso 1 1 calc R U . . .
C10 C 0.8203(3) 0.1794(4) 1.3476(3) 0.0771(10) Uani 1 1 d . . . . .
C11 C 0.8833(4) 0.2782(4) 1.2935(4) 0.0905(12) Uani 1 1 d . . . . .
H11A H 0.9377 0.2984 1.3339 0.109 Uiso 1 1 calc R U . . .
C12 C 0.8665(4) 0.3426(4) 1.1865(4) 0.0858(11) Uani 1 1 d . . . . .
H12A H 0.9126 0.4038 1.1527 0.103 Uiso 1 1 calc R U . . .
C13 C 0.7797(3) 0.3199(3) 1.1228(3) 0.0655(9) Uani 1 1 d . . . . .
C14 C 0.7567(3) 0.3901(3) 1.0148(3) 0.0768(10) Uani 1 1 d . . . . .
H14A H 0.8030 0.4508 0.9795 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6657(3) 0.3710(3) 0.9587(3) 0.0730(9) Uani 1 1 d . . . . .
H15A H 0.6502 0.4206 0.8870 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5969(3) 0.2794(3) 1.0071(3) 0.0619(8) Uani 1 1 d . . . . .
C17 C 0.4886(3) 0.2720(3) 0.9531(3) 0.0685(9) Uani 1 1 d . . . . .
H17A H 0.4272 0.2284 1.0019 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4676(3) 0.3197(3) 0.8437(3) 0.0735(9) Uani 1 1 d . . . . .
H18A H 0.5315 0.3568 0.7882 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3444(4) 0.3148(3) 0.8086(3) 0.0708(9) Uani 1 1 d . . . . .
C20 C 0.3388(3) 0.3392(3) 0.6795(3) 0.0624(8) Uani 1 1 d . . . . .
C21 C 0.4523(3) 0.3515(3) 0.5818(3) 0.0703(9) Uani 1 1 d . . . . .
H21A H 0.5373 0.3454 0.5971 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4424(4) 0.3723(3) 0.4629(3) 0.0751(10) Uani 1 1 d . . . . .
H22A H 0.5200 0.3808 0.3987 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3180(4) 0.3807(3) 0.4380(3) 0.0698(9) Uani 1 1 d . . . . .
C24 C 0.2016(4) 0.3697(3) 0.5338(3) 0.0786(10) Uani 1 1 d . . . . .
H24A H 0.1169 0.3758 0.5178 0.094 Uiso 1 1 calc R U . . .
C25 C 0.2130(3) 0.3497(3) 0.6529(3) 0.0756(10) Uani 1 1 d . . . . .
H25A H 0.1347 0.3429 0.7173 0.091 Uiso 1 1 calc R U . . .
C26 C 0.2066(4) 0.3811(4) 0.2826(3) 0.1081(13) Uani 1 1 d . . . . .
H26A H 0.2204 0.3973 0.1951 0.162 Uiso 1 1 calc R U . . .
H26B H 0.2079 0.2922 0.3050 0.162 Uiso 1 1 calc R U . . .
H26C H 0.1157 0.4414 0.3251 0.162 Uiso 1 1 calc R U . . .
C27 C 0.9102(3) 0.9821(3) -0.0581(3) 0.0577(8) Uani 1 1 d . . . . .
C28 C 0.9317(3) 0.9067(3) 0.0483(3) 0.0637(8) Uani 1 1 d . . . . .
H28A H 0.8864 0.8446 0.0802 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0227(3) 0.9252(3) 0.1071(3) 0.0581(8) Uani 1 1 d . . . . .
C30 C 0.8165(3) 0.9622(3) -0.1180(3) 0.0707(9) Uani 1 1 d . . . . .
C31 C 1.0473(3) 0.8458(4) 0.2171(3) 0.0703(9) 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
O1 C19 1.238(3) . ?
C1 C16 1.415(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.430(4) . ?
N1 C30 1.136(3) . ?
O2 C23 1.368(3) . ?
O2 C26 1.429(4) . ?
N2 C31 1.141(4) . ?
C2 C3 1.340(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.430(4) . ?
C3 H3A 0.9300 . ?
C4 C7 1.385(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.420(4) . ?
C5 C10 1.422(4) . ?
C6 C13 1.414(4) . ?
C7 C8 1.384(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.362(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.426(5) . ?
C11 C12 1.336(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.424(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(4) . ?
C14 C15 1.383(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.470(4) . ?
C17 C18 1.325(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.476(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.470(4) . ?
C20 C21 1.382(4) . ?
C20 C25 1.393(4) . ?
C21 C22 1.369(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.386(4) . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.384(4) . ?
C27 C29 1.387(4) 2_775 ?
C27 C30 1.442(4) . ?
C28 C29 1.401(4) . ?
C28 H28A 0.9300 . ?
C29 C27 1.387(4) 2_775 ?
C29 C31 1.442(4) . ?

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
C16 C1 C2 124.0(3) . . ?
C16 C1 C6 118.5(3) . . ?
C2 C1 C6 117.5(3) . . ?
C23 O2 C26 117.9(3) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C7 C4 C5 119.4(3) . . ?
C7 C4 C3 123.1(4) . . ?
C5 C4 C3 117.4(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 C10 119.2(3) . . ?
C6 C5 C10 120.1(3) . . ?
C13 C6 C5 119.9(3) . . ?
C13 C6 C1 120.0(3) . . ?
C5 C6 C1 120.0(3) . . ?
C8 C7 C4 120.6(4) . . ?
C8 C7 H7A 119.7 . . ?
C4 C7 H7A 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C5 119.0(4) . . ?
C9 C10 C11 123.1(4) . . ?
C5 C10 C11 117.9(3) . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C6 119.5(3) . . ?
C14 C13 C12 122.1(3) . . ?
C6 C13 C12 118.4(3) . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C1 119.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C1 C16 C17 120.1(3) . . ?
C18 C17 C16 128.2(3) . . ?
C18 C17 H17A 115.9 . . ?
C16 C17 H17A 115.9 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
O1 C19 C20 120.1(3) . . ?
O1 C19 C18 119.1(3) . . ?
C20 C19 C18 120.8(3) . . ?
C21 C20 C25 117.6(3) . . ?
C21 C20 C19 123.7(3) . . ?
C25 C20 C19 118.7(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
O2 C23 C22 115.8(3) . . ?
O2 C23 C24 124.3(3) . . ?
C22 C23 C24 119.9(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C20 121.7(3) . . ?
C24 C25 H25A 119.2 . . ?
C20 C25 H25A 119.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 121.2(3) . 2_775 ?
C28 C27 C30 118.6(3) . . ?
C29 C27 C30 120.2(3) 2_775 . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C27 C29 C28 119.7(3) 2_775 . ?
C27 C29 C31 120.8(3) 2_775 . ?
C28 C29 C31 119.5(3) . . ?
N1 C30 C27 179.4(4) . . ?
N2 C31 C29 179.7(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
C16 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C3 3.0(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C7 177.0(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C7 C4 C5 C6 -177.9(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C7 C4 C5 C10 0.3(4) . . . . ?
C3 C4 C5 C10 179.0(3) . . . . ?
C4 C5 C6 C13 -179.4(3) . . . . ?
C10 C5 C6 C13 2.5(4) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C10 C5 C6 C1 -176.3(3) . . . . ?
C16 C1 C6 C13 -1.6(4) . . . . ?
C2 C1 C6 C13 177.5(3) . . . . ?
C16 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
C5 C4 C7 C8 1.2(5) . . . . ?
C3 C4 C7 C8 -177.5(3) . . . . ?
C4 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C5 1.5(5) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
C4 C5 C10 C9 -1.6(4) . . . . ?
C6 C5 C10 C9 176.6(3) . . . . ?
C4 C5 C10 C11 -179.8(3) . . . . ?
C6 C5 C10 C11 -1.7(4) . . . . ?
C9 C10 C11 C12 -179.0(3) . . . . ?
C5 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 2.6(6) . . . . ?
C5 C6 C13 C14 -179.7(3) . . . . ?
C1 C6 C13 C14 -0.9(4) . . . . ?
C5 C6 C13 C12 -0.9(4) . . . . ?
C1 C6 C13 C12 177.9(3) . . . . ?
C11 C12 C13 C14 177.2(3) . . . . ?
C11 C12 C13 C6 -1.7(5) . . . . ?
C6 C13 C14 C15 2.4(5) . . . . ?
C12 C13 C14 C15 -176.4(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C14 C15 C16 C1 -1.3(5) . . . . ?
C14 C15 C16 C17 173.2(3) . . . . ?
C2 C1 C16 C15 -176.3(3) . . . . ?
C6 C1 C16 C15 2.7(4) . . . . ?
C2 C1 C16 C17 9.2(4) . . . . ?
C6 C1 C16 C17 -171.8(3) . . . . ?
C15 C16 C17 C18 17.8(5) . . . . ?
C1 C16 C17 C18 -167.8(3) . . . . ?
C16 C17 C18 C19 -174.0(3) . . . . ?
C17 C18 C19 O1 14.8(5) . . . . ?
C17 C18 C19 C20 -166.0(3) . . . . ?
O1 C19 C20 C21 -172.4(3) . . . . ?
C18 C19 C20 C21 8.4(5) . . . . ?
O1 C19 C20 C25 7.0(5) . . . . ?
C18 C19 C20 C25 -172.2(3) . . . . ?
C25 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 179.1(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C26 O2 C23 C22 166.9(3) . . . . ?
C26 O2 C23 C24 -12.8(5) . . . . ?
C21 C22 C23 O2 -179.0(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
O2 C23 C24 C25 179.4(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C20 -0.5(5) . . . . ?
C21 C20 C25 C24 0.9(5) . . . . ?
C19 C20 C25 C24 -178.6(3) . . . . ?
C29 C27 C28 C29 0.2(5) 2_775 . . . ?
C30 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C27 -0.2(5) . . . 2_775 ?
C27 C28 C29 C31 -179.2(3) . . . . ?

_refine_diff_density_max         0.160
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.037

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Ia
_database_code_depnum_ccdc_archive 'CCDC 1579299'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H17 N2 O'
_chemical_formula_weight         421.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.815(2)
_cell_length_b                   10.380(2)
_cell_length_c                   17.887(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                90
_cell_volume                     2163.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3965
_cell_measurement_theta_min      1.747
_cell_measurement_theta_max      25.369

_exptl_crystal_description       Flake
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3965
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3965
_reflns_number_gt                1655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3965
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2059
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.2292(2) 0.6348(4) 0.71140(17) 0.1003(12) Uani 1 1 d . . . . .
C1 C 0.4452(4) 0.5504(5) 0.6937(3) 0.0984(16) Uani 1 1 d . . . . .
H1A H 0.4009 0.5918 0.6530 0.118 Uiso 1 1 calc R U . . .
C2 C 0.5489(5) 0.4980(6) 0.6845(4) 0.1132(19) Uani 1 1 d . . . . .
H2A H 0.5751 0.5068 0.6385 0.136 Uiso 1 1 calc R U . . .
C3 C 0.6128(5) 0.4338(6) 0.7423(5) 0.126(2) Uani 1 1 d . . . . .
H3A H 0.6826 0.3975 0.7360 0.151 Uiso 1 1 calc R U . . .
C4 C 0.5748(4) 0.4224(6) 0.8097(4) 0.126(2) Uani 1 1 d . . . . .
H4A H 0.6179 0.3771 0.8493 0.151 Uiso 1 1 calc R U . . .
C5 C 0.4723(4) 0.4781(5) 0.8190(3) 0.1012(17) Uani 1 1 d . . . . .
H5A H 0.4476 0.4716 0.8657 0.121 Uiso 1 1 calc R U . . .
C6 C 0.4056(3) 0.5433(4) 0.7607(2) 0.0684(12) Uani 1 1 d . . . . .
C7 C 0.2941(4) 0.5976(5) 0.7688(2) 0.0726(12) Uani 1 1 d . . . . .
C8 C 0.2576(4) 0.6083(4) 0.8428(2) 0.0716(12) Uani 1 1 d . . . . .
H8A H 0.3122 0.5958 0.8859 0.086 Uiso 1 1 calc R U . . .
C9 C 0.1519(3) 0.6348(4) 0.8517(2) 0.0642(11) Uani 1 1 d . U . . .
H9A H 0.1010 0.6496 0.8071 0.077 Uiso 1 1 calc R U . . .
C10 C 0.1029(3) 0.6443(4) 0.9203(2) 0.0574(10) Uani 1 1 d . U . . .
C11 C 0.1712(3) 0.6318(4) 0.9913(2) 0.0671(11) Uani 1 1 d . . . . .
H11A H 0.2489 0.6144 0.9934 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1299(4) 0.6436(4) 1.0577(2) 0.0719(12) Uani 1 1 d . . . . .
H12A H 0.1802 0.6344 1.1031 0.086 Uiso 1 1 calc R U . . .
C13 C 0.0158(4) 0.6688(4) 1.0598(2) 0.0612(10) Uani 1 1 d . . . . .
C14 C -0.0581(3) 0.6801(3) 0.9888(2) 0.0578(10) Uani 1 1 d . . . . .
C15 C -0.0145(3) 0.6691(3) 0.91988(19) 0.0531(9) Uani 1 1 d . . . . .
C16 C -0.0310(5) 0.6807(4) 1.1274(2) 0.0798(13) Uani 1 1 d . . . . .
H16A H 0.0171 0.6723 1.1738 0.096 Uiso 1 1 calc R U . . .
C17 C -0.1422(5) 0.7037(4) 1.1262(3) 0.0889(15) Uani 1 1 d . . . . .
H17A H -0.1699 0.7111 1.1717 0.107 Uiso 1 1 calc R U . . .
C18 C -0.2200(4) 0.7173(4) 1.0565(3) 0.0778(13) Uani 1 1 d . . . . .
C19 C -0.1761(4) 0.7053(4) 0.9880(2) 0.0665(11) Uani 1 1 d . U . . .
C20 C -0.3362(6) 0.7427(5) 1.0556(4) 0.111(2) Uani 1 1 d . . . . .
H20A H -0.3646 0.7518 1.1008 0.134 Uiso 1 1 calc R U . . .
C21 C -0.4082(5) 0.7541(6) 0.9878(5) 0.123(2) Uani 1 1 d . . . . .
H21A H -0.4858 0.7702 0.9874 0.148 Uiso 1 1 calc R U . . .
C22 C -0.3676(4) 0.7421(5) 0.9198(4) 0.1044(17) Uani 1 1 d . . . . .
H22A H -0.4182 0.7497 0.8744 0.125 Uiso 1 1 calc R U . . .
C23 C -0.2535(4) 0.7191(4) 0.9187(3) 0.0758(13) Uani 1 1 d . U . . .
C24 C -0.2063(4) 0.7057(4) 0.8510(2) 0.0766(13) Uani 1 1 d . . . . .
H24A H -0.2553 0.7124 0.8049 0.092 Uiso 1 1 calc R U . . .
C25 C -0.0951(4) 0.6841(4) 0.8503(2) 0.0716(12) Uani 1 1 d . . . . .
H25A H -0.0690 0.6785 0.8041 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2314(4) 0.5604(4) 0.4906(2) 0.0709(12) Uani 1 1 d . . . . .
C27 C 0.1135(3) 0.5283(3) 0.4963(2) 0.0522(9) Uani 1 1 d . . . . .
C28 C 0.0775(3) 0.5161(3) 0.5659(2) 0.0568(10) Uani 1 1 d . . . . .
H28A H 0.1301 0.5265 0.6103 0.068 Uiso 1 1 calc R U . . .
C29 C -0.0341(3) 0.4891(3) 0.5699(2) 0.0519(9) Uani 1 1 d . . . . .
C30 C -0.0679(4) 0.4757(4) 0.6431(2) 0.0664(11) Uani 1 1 d . . . . .
N1 N 0.3230(3) 0.5819(4) 0.4858(2) 0.1033(14) Uani 1 1 d . . . . .
N2 N -0.0958(3) 0.4632(4) 0.7009(2) 0.0930(13) 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
O C7 1.238(5) . ?
C1 C6 1.357(5) . ?
C1 C2 1.375(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.353(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.462(5) . ?
C7 C8 1.462(5) . ?
C8 C9 1.313(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.443(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.395(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.361(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9300 . ?
C13 C16 1.415(5) . ?
C13 C14 1.423(5) . ?
C14 C19 1.416(5) . ?
C14 C15 1.416(5) . ?
C15 C25 1.446(5) . ?
C16 C17 1.332(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.429(6) . ?
C17 H17A 0.9300 . ?
C18 C20 1.396(6) . ?
C18 C19 1.412(5) . ?
C19 C23 1.423(5) . ?
C20 C21 1.367(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.420(5) . ?
C24 C25 1.335(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 N1 1.122(4) . ?
C26 C27 1.452(5) . ?
C27 C28 1.386(5) . ?
C27 C29 1.396(5) 3_566 ?
C28 C29 1.361(5) . ?
C28 H28A 0.9300 . ?
C29 C27 1.396(5) 3_566 ?
C29 C30 1.438(5) . ?
C30 N2 1.143(4) . ?

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 C1 C2 121.8(5) . . ?
C6 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 117.2(5) . . ?
C1 C6 C7 120.9(5) . . ?
C5 C6 C7 121.8(4) . . ?
O C7 C6 118.9(4) . . ?
O C7 C8 119.5(4) . . ?
C6 C7 C8 121.6(4) . . ?
C9 C8 C7 123.5(4) . . ?
C9 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
C8 C9 C10 129.7(4) . . ?
C8 C9 H9A 115.1 . . ?
C10 C9 H9A 115.1 . . ?
C11 C10 C15 116.3(3) . . ?
C11 C10 C9 121.0(4) . . ?
C15 C10 C9 122.7(4) . . ?
C12 C11 C10 123.3(4) . . ?
C12 C11 H11A 118.4 . . ?
C10 C11 H11A 118.4 . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C12 C13 C16 124.1(4) . . ?
C12 C13 C14 116.8(4) . . ?
C16 C13 C14 119.1(4) . . ?
C19 C14 C15 120.3(4) . . ?
C19 C14 C13 118.9(4) . . ?
C15 C14 C13 120.8(4) . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 C25 122.2(3) . . ?
C14 C15 C25 117.2(3) . . ?
C17 C16 C13 121.6(5) . . ?
C17 C16 H16A 119.2 . . ?
C13 C16 H16A 119.2 . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C20 C18 C19 120.5(5) . . ?
C20 C18 C17 121.3(5) . . ?
C19 C18 C17 118.2(5) . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 C23 118.2(4) . . ?
C14 C19 C23 121.2(4) . . ?
C21 C20 C18 119.6(6) . . ?
C21 C20 H20A 120.2 . . ?
C18 C20 H20A 120.2 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 123.7(5) . . ?
C22 C23 C19 119.8(5) . . ?
C24 C23 C19 116.5(4) . . ?
C25 C24 C23 123.3(4) . . ?
C25 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C24 C25 C15 121.3(4) . . ?
C24 C25 H25A 119.3 . . ?
C15 C25 H25A 119.3 . . ?
N1 C26 C27 178.1(5) . . ?
C28 C27 C29 119.2(3) . 3_566 ?
C28 C27 C26 121.5(3) . . ?
C29 C27 C26 119.3(3) 3_566 . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C27 120.3(3) . 3_566 ?
C28 C29 C30 118.9(4) . . ?
C27 C29 C30 120.8(3) 3_566 . ?
N2 C30 C29 178.8(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
C6 C1 C2 C3 2.1(9) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C2 C1 C6 C5 -1.7(7) . . . . ?
C2 C1 C6 C7 -178.9(4) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
C1 C6 C7 O 9.6(7) . . . . ?
C5 C6 C7 O -167.4(5) . . . . ?
C1 C6 C7 C8 -170.6(4) . . . . ?
C5 C6 C7 C8 12.4(7) . . . . ?
O C7 C8 C9 12.2(7) . . . . ?
C6 C7 C8 C9 -167.6(4) . . . . ?
C7 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 3.8(7) . . . . ?
C8 C9 C10 C15 -177.6(4) . . . . ?
C15 C10 C11 C12 -0.7(6) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C16 179.4(4) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C19 179.7(4) . . . . ?
C16 C13 C14 C19 1.1(5) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C16 C13 C14 C15 179.9(3) . . . . ?
C11 C10 C15 C14 0.0(5) . . . . ?
C9 C10 C15 C14 -178.7(3) . . . . ?
C11 C10 C15 C25 -179.9(4) . . . . ?
C9 C10 C15 C25 1.4(6) . . . . ?
C19 C14 C15 C10 179.9(3) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C19 C14 C15 C25 -0.2(5) . . . . ?
C13 C14 C15 C25 -178.9(3) . . . . ?
C12 C13 C16 C17 -179.2(4) . . . . ?
C14 C13 C16 C17 -0.8(6) . . . . ?
C13 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C20 -179.3(4) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C20 C18 C19 C14 179.7(4) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
C20 C18 C19 C23 -0.4(6) . . . . ?
C17 C18 C19 C23 -179.9(4) . . . . ?
C15 C14 C19 C18 -179.6(4) . . . . ?
C13 C14 C19 C18 -0.8(5) . . . . ?
C15 C14 C19 C23 0.5(6) . . . . ?
C13 C14 C19 C23 179.2(4) . . . . ?
C19 C18 C20 C21 1.0(8) . . . . ?
C17 C18 C20 C21 -179.5(5) . . . . ?
C18 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C21 C22 C23 C24 180.0(5) . . . . ?
C21 C22 C23 C19 1.0(8) . . . . ?
C18 C19 C23 C22 -0.6(6) . . . . ?
C14 C19 C23 C22 179.3(4) . . . . ?
C18 C19 C23 C24 -179.6(4) . . . . ?
C14 C19 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 179.6(5) . . . . ?
C19 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C15 1.7(7) . . . . ?
C10 C15 C25 C24 179.0(4) . . . . ?
C14 C15 C25 C24 -0.9(6) . . . . ?
C29 C27 C28 C29 -0.8(6) 3_566 . . . ?
C26 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C27 0.8(6) . . . 3_566 ?
C27 C28 C29 C30 179.3(3) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Ib
_database_code_depnum_ccdc_archive 'CCDC 1579298'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H18 N4 O'
_chemical_formula_weight         510.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.945(2)
_cell_length_b                   10.712(2)
_cell_length_c                   13.518(3)
_cell_angle_alpha                68.19(3)
_cell_angle_beta                 81.65(3)
_cell_angle_gamma                75.20(3)
_cell_volume                     1290.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1988
_cell_measurement_theta_min      1.625
_cell_measurement_theta_max      25.388

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4664
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4664
_reflns_number_gt                1988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4664
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.3289(2) 0.2491(3) -0.09762(19) 0.0690(8) Uani 1 1 d . . . . .
C1 C -0.0039(4) 0.2411(3) 0.1787(2) 0.0478(9) Uani 1 1 d . . . . .
H1A H -0.0060 0.3350 0.1510 0.057 Uiso 1 1 calc R U . . .
N1 N 0.0944(5) 0.3660(4) 0.3744(3) 0.1244(17) Uani 1 1 d . . . . .
N2 N 0.3910(4) 0.0237(5) 0.4064(3) 0.1131(15) Uani 1 1 d . . . . .
C2 C -0.1232(4) 0.1972(4) 0.2184(2) 0.0497(9) Uani 1 1 d . . . . .
H2A H -0.2055 0.2622 0.2188 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3523(3) -0.2738(3) 0.9991(3) 0.0694(10) Uani 1 1 d . . . . .
C3 C -0.1270(4) 0.0566(4) 0.2593(2) 0.0461(9) Uani 1 1 d . . . . .
C4 C -0.0007(4) -0.0448(3) 0.2646(2) 0.0428(9) Uani 1 1 d . . . . .
N4 N -0.0021(3) 0.3984(3) 0.8825(2) 0.0703(10) Uani 1 1 d . . . . .
C5 C 0.1274(4) -0.0004(3) 0.2229(2) 0.0413(8) Uani 1 1 d . . . . .
C6 C 0.1268(3) 0.1435(3) 0.1787(2) 0.0422(9) Uani 1 1 d . . . . .
C7 C -0.2507(4) 0.0084(4) 0.2978(3) 0.0623(11) Uani 1 1 d . . . . .
H7A H -0.3349 0.0716 0.2967 0.075 Uiso 1 1 calc R U . . .
C8 C -0.2496(5) -0.1293(5) 0.3367(3) 0.0775(13) Uani 1 1 d . . . . .
H8A H -0.3329 -0.1582 0.3600 0.093 Uiso 1 1 calc R U . . .
C9 C -0.1277(5) -0.2248(4) 0.3417(3) 0.0657(11) Uani 1 1 d . . . . .
H9A H -0.1291 -0.3180 0.3700 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0005(4) -0.1852(4) 0.3049(3) 0.0503(10) Uani 1 1 d . . . . .
C11 C 0.1288(4) -0.2833(4) 0.3090(3) 0.0623(11) Uani 1 1 d . . . . .
H11A H 0.1305 -0.3771 0.3390 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2478(4) -0.2406(4) 0.2699(3) 0.0602(11) Uani 1 1 d . . . . .
H12A H 0.3303 -0.3065 0.2727 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2529(4) -0.1002(3) 0.2248(3) 0.0492(9) Uani 1 1 d . . . . .
C14 C 0.3740(4) -0.0548(4) 0.1791(3) 0.0602(11) Uani 1 1 d . . . . .
H14A H 0.4576 -0.1183 0.1787 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3702(4) 0.0858(4) 0.1339(3) 0.0602(11) Uani 1 1 d . . . . .
H15A H 0.4523 0.1141 0.1033 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2508(4) 0.1842(4) 0.1325(3) 0.0482(9) Uani 1 1 d . . . . .
C17 C 0.2538(3) 0.3306(4) 0.0897(3) 0.0592(11) Uani 1 1 d . . . . .
H17A H 0.2187 0.3785 0.1362 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2996(4) 0.4053(4) -0.0066(3) 0.0585(10) Uani 1 1 d . . . . .
H18A H 0.3062 0.4941 -0.0158 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3402(3) 0.3616(4) -0.0984(3) 0.0538(10) Uani 1 1 d . . . . .
C20 C 0.3909(3) 0.4610(4) -0.1983(3) 0.0506(9) Uani 1 1 d . . . . .
C21 C 0.4701(4) 0.5472(4) -0.1987(3) 0.0617(11) Uani 1 1 d . . . . .
H21A H 0.4923 0.5472 -0.1342 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5185(4) 0.6349(4) -0.2931(4) 0.0900(16) Uani 1 1 d . . . . .
H22A H 0.5760 0.6905 -0.2923 0.108 Uiso 1 1 calc R U . . .
C23 C 0.4808(6) 0.6392(6) -0.3883(4) 0.110(2) Uani 1 1 d . . . . .
H23A H 0.5090 0.7004 -0.4526 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4009(5) 0.5517(5) -0.3868(4) 0.1014(17) Uani 1 1 d . . . . .
H24A H 0.3767 0.5532 -0.4512 0.122 Uiso 1 1 calc R U . . .
C25 C 0.3558(4) 0.4622(4) -0.2936(4) 0.0796(13) Uani 1 1 d . . . . .
H25A H 0.3022 0.4030 -0.2945 0.096 Uiso 1 1 calc R U . . .
C26 C 0.1026(4) -0.1182(4) 0.5124(3) 0.0581(11) Uani 1 1 d . . . . .
H26A H 0.1717 -0.1980 0.5211 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1369(4) 0.0103(4) 0.4674(3) 0.0546(10) Uani 1 1 d . . . . .
C28 C 0.0348(4) 0.1271(4) 0.4558(3) 0.0544(10) Uani 1 1 d . . . . .
C29 C 0.0699(5) 0.2601(4) 0.4090(3) 0.0799(14) Uani 1 1 d . . . . .
C30 C 0.2802(5) 0.0183(5) 0.4340(3) 0.0806(14) Uani 1 1 d . . . . .
C31 C 0.1246(3) -0.0954(3) 1.0010(2) 0.0401(8) Uani 1 1 d . . . . .
C32 C 0.1228(3) 0.0446(3) 0.9608(2) 0.0419(9) Uani 1 1 d . . . . .
H32A H 0.2056 0.0740 0.9351 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0001(3) 0.1404(3) 0.9586(2) 0.0396(8) Uani 1 1 d . . . . .
C34 C 0.2519(4) -0.1952(4) 1.0013(3) 0.0480(9) Uani 1 1 d . . . . .
C35 C -0.0004(3) 0.2838(4) 0.9168(3) 0.0475(10) 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
O C19 1.234(3) . ?
C1 C2 1.353(4) . ?
C1 C6 1.445(4) . ?
C1 H1A 0.9300 . ?
N1 C29 1.130(4) . ?
N2 C30 1.119(4) . ?
C2 C3 1.407(4) . ?
C2 H2A 0.9300 . ?
N3 C34 1.134(4) . ?
C3 C7 1.411(4) . ?
C3 C4 1.427(4) . ?
C4 C10 1.396(4) . ?
C4 C5 1.439(4) . ?
N4 C35 1.137(4) . ?
C5 C13 1.417(4) . ?
C5 C6 1.430(4) . ?
C6 C16 1.396(4) . ?
C7 C8 1.367(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.363(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.401(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.431(5) . ?
C11 C12 1.343(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.409(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(4) . ?
C14 C15 1.392(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.369(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.463(4) . ?
C17 C18 1.335(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.454(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.489(4) . ?
C20 C21 1.357(4) . ?
C20 C25 1.378(5) . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.373(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.368(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C28 1.388(4) 2_556 ?
C26 C27 1.392(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.368(5) . ?
C27 C30 1.445(5) . ?
C28 C26 1.388(4) 2_556 ?
C28 C29 1.440(5) . ?
C31 C32 1.389(4) . ?
C31 C33 1.406(4) 2_557 ?
C31 C34 1.433(4) . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9300 . ?
C33 C31 1.406(4) 2_557 ?
C33 C35 1.425(4) . ?

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 C6 120.7(3) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C7 123.4(4) . . ?
C2 C3 C4 119.7(3) . . ?
C7 C3 C4 117.0(3) . . ?
C10 C4 C3 121.2(3) . . ?
C10 C4 C5 119.8(3) . . ?
C3 C4 C5 118.9(3) . . ?
C13 C5 C6 120.7(3) . . ?
C13 C5 C4 119.4(3) . . ?
C6 C5 C4 119.9(3) . . ?
C16 C6 C5 118.8(3) . . ?
C16 C6 C1 122.6(3) . . ?
C5 C6 C1 118.5(3) . . ?
C8 C7 C3 121.4(4) . . ?
C8 C7 H7A 119.3 . . ?
C3 C7 H7A 119.3 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C4 C10 C9 118.4(4) . . ?
C4 C10 C11 119.2(4) . . ?
C9 C10 C11 122.4(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C14 C13 C12 123.2(4) . . ?
C14 C13 C5 118.4(3) . . ?
C12 C13 C5 118.4(3) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 122.9(3) . . ?
C16 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C15 C16 C6 119.3(3) . . ?
C15 C16 C17 120.8(3) . . ?
C6 C16 C17 119.8(3) . . ?
C18 C17 C16 129.2(3) . . ?
C18 C17 H17A 115.4 . . ?
C16 C17 H17A 115.4 . . ?
C17 C18 C19 126.4(3) . . ?
C17 C18 H18A 116.8 . . ?
C19 C18 H18A 116.8 . . ?
O C19 C18 122.7(3) . . ?
O C19 C20 119.6(3) . . ?
C18 C19 C20 117.6(3) . . ?
C21 C20 C25 119.7(4) . . ?
C21 C20 C19 123.0(4) . . ?
C25 C20 C19 117.3(4) . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C25 C24 C23 122.0(5) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C24 C25 C20 118.9(4) . . ?
C24 C25 H25A 120.5 . . ?
C20 C25 H25A 120.5 . . ?
C28 C26 C27 119.9(3) 2_556 . ?
C28 C26 H26A 120.0 2_556 . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 C30 121.0(4) . . ?
C26 C27 C30 119.4(4) . . ?
C27 C28 C26 120.4(3) . 2_556 ?
C27 C28 C29 119.8(4) . . ?
C26 C28 C29 119.8(4) 2_556 . ?
N1 C29 C28 177.9(5) . . ?
N2 C30 C27 178.6(5) . . ?
C32 C31 C33 119.9(3) . 2_557 ?
C32 C31 C34 120.8(3) . . ?
C33 C31 C34 119.3(3) 2_557 . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C31 119.4(3) . 2_557 ?
C32 C33 C35 120.1(3) . . ?
C31 C33 C35 120.5(3) 2_557 . ?
N3 C34 C31 178.4(4) . . ?
N4 C35 C33 179.0(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
C6 C1 C2 C3 -1.3(5) . . . . ?
C1 C2 C3 C7 -177.7(3) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C2 C3 C4 C10 179.9(3) . . . . ?
C7 C3 C4 C10 0.8(5) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C7 C3 C4 C5 177.8(3) . . . . ?
C10 C4 C5 C13 -1.0(4) . . . . ?
C3 C4 C5 C13 -178.1(3) . . . . ?
C10 C4 C5 C6 178.2(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C13 C5 C6 C16 3.3(4) . . . . ?
C4 C5 C6 C16 -175.9(3) . . . . ?
C13 C5 C6 C1 180.0(3) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C2 C1 C6 C16 175.8(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C3 C7 C8 179.9(3) . . . . ?
C4 C3 C7 C8 -1.1(5) . . . . ?
C3 C7 C8 C9 1.5(6) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C3 C4 C10 C9 -0.8(5) . . . . ?
C5 C4 C10 C9 -177.9(3) . . . . ?
C3 C4 C10 C11 -179.8(3) . . . . ?
C5 C4 C10 C11 3.2(4) . . . . ?
C8 C9 C10 C4 1.2(5) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C4 C10 C11 C12 -3.1(5) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -176.5(4) . . . . ?
C11 C12 C13 C5 1.4(5) . . . . ?
C6 C5 C13 C14 -2.4(5) . . . . ?
C4 C5 C13 C14 176.7(3) . . . . ?
C6 C5 C13 C12 179.5(3) . . . . ?
C4 C5 C13 C12 -1.3(5) . . . . ?
C12 C13 C14 C15 178.5(4) . . . . ?
C5 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C6 0.5(6) . . . . ?
C14 C15 C16 C17 176.3(3) . . . . ?
C5 C6 C16 C15 -2.3(5) . . . . ?
C1 C6 C16 C15 -178.8(3) . . . . ?
C5 C6 C16 C17 -178.1(3) . . . . ?
C1 C6 C16 C17 5.3(5) . . . . ?
C15 C16 C17 C18 56.2(6) . . . . ?
C6 C16 C17 C18 -128.0(4) . . . . ?
C16 C17 C18 C19 9.5(6) . . . . ?
C17 C18 C19 O 4.0(6) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
O C19 C20 C21 -146.0(4) . . . . ?
C18 C19 C20 C21 36.9(5) . . . . ?
O C19 C20 C25 33.1(5) . . . . ?
C18 C19 C20 C25 -144.0(3) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C19 C20 C21 C22 178.0(4) . . . . ?
C20 C21 C22 C23 2.8(6) . . . . ?
C21 C22 C23 C24 -2.8(7) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C21 C20 C25 C24 -0.6(6) . . . . ?
C19 C20 C25 C24 -179.8(4) . . . . ?
C28 C26 C27 C28 0.6(6) 2_556 . . . ?
C28 C26 C27 C30 -179.6(3) 2_556 . . . ?
C26 C27 C28 C26 -0.6(6) . . . 2_556 ?
C30 C27 C28 C26 179.6(3) . . . 2_556 ?
C26 C27 C28 C29 -179.8(3) . . . . ?
C30 C27 C28 C29 0.4(5) . . . . ?
C33 C31 C32 C33 -0.9(5) 2_557 . . . ?
C34 C31 C32 C33 178.6(3) . . . . ?
C31 C32 C33 C31 0.9(5) . . . 2_557 ?
C31 C32 C33 C35 -179.8(3) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.038

_shelxl_version_number           2014-3

