# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1501468'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.889 Note
RESPONSE: Two major reasons were involved for the relatively low value (0.889) of the crystal resolution.  1. Due to the small size of the measured crystal (especially in the thickness direction), some diffractions with high facet indexes were too weak to obtain even with long-time signal collection.  2. The thermal motion of cyclohexyl groups at both sides of the perylene diimide contributed the major part to the low accuracy. However, due to the rigid structures of the conjugate parts, the core of perylene diimide and coronene, the structure of their alternative stacking was well confirmed with high measurement confidence, which was the goal of the present research. Therefore, we do believe the crystal structure is reliable.
;
# Added during the CSD deposition process: Monday 29 August 2016 05:15 PM
# end Validation Reply Form

_chemical_name_systematic        'PTCDI-C6 and coronene cocrystal'
_chemical_formula_moiety         'C36 H30 N2 O4, C24 H12'
_chemical_formula_sum            'C60 H42 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         854.95

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.251(3)
_cell_length_b                   10.585(3)
_cell_length_c                   14.082(4)
_cell_angle_alpha                78.553(14)
_cell_angle_beta                 78.630(17)
_cell_angle_gamma                78.805(17)
_cell_volume                     1024.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1713
_cell_measurement_theta_min      2.6818
_cell_measurement_theta_max      30.2698
_cell_measurement_temperature    150(1)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent dark red'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150(1)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7729
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.889
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             3111
_reflns_number_gt                1762
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1923
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         3111
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²+0.1188P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.9012(4) 0.66279(19) 0.90514(15) 0.0578(8) Uani d . . . 1 . .
O O2 0.8042(3) 0.45749(18) 0.66959(13) 0.0375(6) Uani d . . . 1 . .
N N1 0.8742(4) 0.5524(2) 0.78636(16) 0.0329(7) Uani d . . . 1 . .
C C1 0.9977(4) 1.0021(2) 0.60285(19) 0.0239(7) Uani d . . . 1 . .
C C2 0.9627(4) 0.8893(2) 0.57235(18) 0.0220(7) Uani d . . . 1 . .
C C3 0.9633(4) 0.8841(2) 0.47226(19) 0.0232(7) Uani d . . . 1 . .
C C4 0.9234(4) 0.7721(2) 0.44861(19) 0.0255(7) Uani d . . . 1 . .
H H4 0.9209 0.7687 0.382 0.031 Uiso calc U . R 1 . .
C C5 0.8871(4) 0.6651(2) 0.5199(2) 0.0267(7) Uani d . . . 1 . .
H H5 0.8604 0.5899 0.5014 0.032 Uiso calc U . R 1 . .
C C6 0.8891(4) 0.6665(2) 0.61640(18) 0.0241(7) Uani d . . . 1 . .
C C7 0.9275(4) 0.7786(2) 0.64456(18) 0.0246(7) Uani d . . . 1 . .
C C8 0.9283(4) 0.7807(2) 0.74374(19) 0.0265(7) Uani d . . . 1 . .
C C9 0.9601(4) 0.8912(2) 0.77128(19) 0.0299(8) Uani d . . . 1 . .
H H9 0.9592 0.8927 0.8386 0.036 Uiso calc U . R 1 . .
C C10 0.9936(4) 1.0009(2) 0.70115(19) 0.0284(8) Uani d . . . 1 . .
H H10 1.0141 1.0766 0.7217 0.034 Uiso calc U . R 1 . .
C C11 0.9005(5) 0.6643(3) 0.8190(2) 0.0339(8) Uani d . . . 1 . .
C C12 0.8517(5) 0.5516(3) 0.69087(19) 0.0293(8) Uani d . . . 1 . .
C C13 0.8593(6) 0.4323(3) 0.8622(2) 0.0421(10) Uani d . . . 1 . .
H H13 0.8942 0.4516 0.9225 0.05 Uiso calc U . R 1 . .
C C14 1.0034(5) 0.3159(3) 0.8331(2) 0.0482(10) Uani d . . . 1 . .
H H14A 1.1335 0.3383 0.8199 0.058 Uiso calc U . R 1 . .
H H14B 0.9779 0.2945 0.7721 0.058 Uiso calc U . R 1 . .
C C15 0.9917(6) 0.1979(3) 0.9145(2) 0.0524(11) Uani d . . . 1 . .
H H15A 1.0783 0.1212 0.8921 0.063 Uiso calc U . R 1 . .
H H15B 1.0339 0.2153 0.9727 0.063 Uiso calc U . R 1 . .
C C16 0.7913(7) 0.1681(3) 0.9428(2) 0.0583(12) Uani d . . . 1 . .
H H16A 0.7864 0.0942 0.9982 0.07 Uiso calc U . R 1 . .
H H16B 0.7542 0.1414 0.8866 0.07 Uiso calc U . R 1 . .
C C17 0.6514(6) 0.2851(3) 0.9721(2) 0.0639(12) Uani d . . . 1 . .
H H17A 0.6809 0.3065 1.0323 0.077 Uiso calc U . R 1 . .
H H17B 0.5208 0.2635 0.9873 0.077 Uiso calc U . R 1 . .
C C18 0.6596(6) 0.4035(3) 0.8906(2) 0.0487(10) Uani d . . . 1 . .
H H18A 0.6162 0.3861 0.8328 0.058 Uiso calc U . R 1 . .
H H18B 0.5735 0.4802 0.9135 0.058 Uiso calc U . R 1 . .
C C19 0.6073(5) 0.3362(3) 0.4017(2) 0.0376(8) Uani d . . . 1 . .
H H19 0.6322 0.4134 0.3572 0.045 Uiso calc U . R 1 . .
C C20 0.5754(5) 0.2281(3) 0.3644(2) 0.0328(8) Uani d . . . 1 . .
C C21 0.5791(5) 0.2291(3) 0.2643(2) 0.0380(8) Uani d . . . 1 . .
H H21 0.6008 0.3059 0.2185 0.046 Uiso calc U . R 1 . .
C C22 0.5521(5) 0.1227(3) 0.2312(2) 0.0412(9) Uani d . . . 1 . .
H H22 0.5563 0.1268 0.1628 0.049 Uiso calc U . R 1 . .
C C23 0.5179(5) 0.0059(3) 0.2964(2) 0.0345(8) Uani d . . . 1 . .
C C24 0.4900(5) -0.1065(3) 0.2645(2) 0.0415(9) Uani d . . . 1 . .
H H24 0.4981 -0.1059 0.1962 0.05 Uiso calc U . R 1 . .
C C25 0.4520(5) -0.2150(3) 0.3293(2) 0.0390(9) Uani d . . . 1 . .
H H25 0.4337 -0.2888 0.3056 0.047 Uiso calc U . R 1 . .
C C26 0.4389(5) -0.2206(3) 0.4312(2) 0.0331(8) Uani d . . . 1 . .
C C27 0.3968(5) -0.3320(3) 0.5017(2) 0.0387(8) Uani d . . . 1 . .
H H27 0.3709 -0.4053 0.4801 0.046 Uiso calc U . R 1 . .
C C28 0.5395(4) 0.1143(3) 0.4322(2) 0.0265(7) Uani d . . . 1 . .
C C29 0.5099(4) 0.0036(3) 0.3973(2) 0.0271(7) Uani d . . . 1 . .
C C30 0.4706(4) -0.1111(2) 0.4661(2) 0.0266(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C11 . 1.210(3) ?
O2 C12 . 1.222(3) ?
N1 C12 . 1.388(3) ?
N1 C11 . 1.410(4) ?
N1 C13 . 1.496(3) ?
C1 C10 . 1.376(3) ?
C1 C2 . 1.428(4) ?
C1 C3 2_776 1.469(4) ?
C2 C7 . 1.419(4) ?
C2 C3 . 1.421(4) ?
C3 C4 . 1.388(4) ?
C3 C1 2_776 1.469(4) ?
C4 C5 . 1.386(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.365(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.415(4) ?
C6 C12 . 1.470(4) ?
C7 C8 . 1.402(3) ?
C8 C9 . 1.375(4) ?
C8 C11 . 1.476(4) ?
C9 C10 . 1.394(4) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C13 C18 . 1.498(5) ?
C13 C14 . 1.520(4) ?
C13 H13 . 1.0 ?
C14 C15 . 1.522(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.506(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.512(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.524(4) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C27 2_656 1.346(4) ?
C19 C20 . 1.424(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.402(4) ?
C20 C28 . 1.414(4) ?
C21 C22 . 1.362(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.419(4) ?
C22 H22 . 0.95 ?
C23 C29 . 1.406(4) ?
C23 C24 . 1.415(4) ?
C24 C25 . 1.355(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.410(4) ?
C25 H25 . 0.95 ?
C26 C30 . 1.417(4) ?
C26 C27 . 1.423(4) ?
C27 C19 2_656 1.346(4) ?
C27 H27 . 0.95 ?
C28 C30 2_656 1.413(4) ?
C28 C29 . 1.424(4) ?
C29 C30 . 1.432(4) ?
C30 C28 2_656 1.413(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 N1 C11 . . 123.5(2) ?
C12 N1 C13 . . 119.9(2) ?
C11 N1 C13 . . 116.5(2) ?
C10 C1 C2 . . 119.2(2) ?
C10 C1 C3 . 2_776 122.2(3) ?
C2 C1 C3 . 2_776 118.6(2) ?
C7 C2 C3 . . 119.0(2) ?
C7 C2 C1 . . 118.7(2) ?
C3 C2 C1 . . 122.2(2) ?
C4 C3 C2 . . 118.9(2) ?
C4 C3 C1 . 2_776 121.9(2) ?
C2 C3 C1 . 2_776 119.2(2) ?
C5 C4 C3 . . 121.6(2) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C6 C5 C4 . . 120.9(3) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 119.9(2) ?
C5 C6 C12 . . 120.0(2) ?
C7 C6 C12 . . 120.1(2) ?
C8 C7 C6 . . 120.0(2) ?
C8 C7 C2 . . 120.2(3) ?
C6 C7 C2 . . 119.8(2) ?
C9 C8 C7 . . 119.9(2) ?
C9 C8 C11 . . 119.3(2) ?
C7 C8 C11 . . 120.8(3) ?
C8 C9 C10 . . 120.5(2) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C1 C10 C9 . . 121.5(3) ?
C1 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
O1 C11 N1 . . 120.7(3) ?
O1 C11 C8 . . 122.4(3) ?
N1 C11 C8 . . 116.9(2) ?
O2 C12 N1 . . 120.7(3) ?
O2 C12 C6 . . 121.3(2) ?
N1 C12 C6 . . 117.9(3) ?
N1 C13 C18 . . 112.4(3) ?
N1 C13 C14 . . 112.1(3) ?
C18 C13 C14 . . 113.0(3) ?
N1 C13 H13 . . 106.2 ?
C18 C13 H13 . . 106.2 ?
C14 C13 H13 . . 106.2 ?
C13 C14 C15 . . 110.5(3) ?
C13 C14 H14A . . 109.6 ?
C15 C14 H14A . . 109.6 ?
C13 C14 H14B . . 109.6 ?
C15 C14 H14B . . 109.6 ?
H14A C14 H14B . . 108.1 ?
C16 C15 C14 . . 111.1(3) ?
C16 C15 H15A . . 109.4 ?
C14 C15 H15A . . 109.4 ?
C16 C15 H15B . . 109.4 ?
C14 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
C15 C16 C17 . . 111.5(3) ?
C15 C16 H16A . . 109.3 ?
C17 C16 H16A . . 109.3 ?
C15 C16 H16B . . 109.3 ?
C17 C16 H16B . . 109.3 ?
H16A C16 H16B . . 108.0 ?
C16 C17 C18 . . 111.4(3) ?
C16 C17 H17A . . 109.3 ?
C18 C17 H17A . . 109.3 ?
C16 C17 H17B . . 109.3 ?
C18 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C13 C18 C17 . . 110.0(3) ?
C13 C18 H18A . . 109.7 ?
C17 C18 H18A . . 109.7 ?
C13 C18 H18B . . 109.7 ?
C17 C18 H18B . . 109.7 ?
H18A C18 H18B . . 108.2 ?
C27 C19 C20 2_656 . 121.9(3) ?
C27 C19 H19 2_656 . 119.1 ?
C20 C19 H19 . . 119.1 ?
C21 C20 C28 . . 118.9(3) ?
C21 C20 C19 . . 123.3(3) ?
C28 C20 C19 . . 117.8(3) ?
C22 C21 C20 . . 121.6(3) ?
C22 C21 H21 . . 119.2 ?
C20 C21 H21 . . 119.2 ?
C21 C22 C23 . . 121.5(3) ?
C21 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
C29 C23 C24 . . 119.1(3) ?
C29 C23 C22 . . 117.9(3) ?
C24 C23 C22 . . 123.0(3) ?
C25 C24 C23 . . 121.3(3) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C26 . . 121.5(3) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
C25 C26 C30 . . 119.0(3) ?
C25 C26 C27 . . 123.1(3) ?
C30 C26 C27 . . 117.9(3) ?
C19 C27 C26 2_656 . 121.6(3) ?
C19 C27 H27 2_656 . 119.2 ?
C26 C27 H27 . . 119.2 ?
C30 C28 C20 2_656 . 120.4(3) ?
C30 C28 C29 2_656 . 120.2(3) ?
C20 C28 C29 . . 119.4(3) ?
C23 C29 C28 . . 120.8(3) ?
C23 C29 C30 . . 119.8(3) ?
C28 C29 C30 . . 119.5(2) ?
C28 C30 C26 2_656 . 120.4(3) ?
C28 C30 C29 2_656 . 120.3(3) ?
C26 C30 C29 . . 119.3(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C7 . . . . -0.9(4) ?
C3 C1 C2 C7 2_776 . . . 179.2(2) ?
C10 C1 C2 C3 . . . . 179.5(3) ?
C3 C1 C2 C3 2_776 . . . -0.4(4) ?
C7 C2 C3 C4 . . . . 2.0(4) ?
C1 C2 C3 C4 . . . . -178.4(3) ?
C7 C2 C3 C1 . . . 2_776 -179.2(2) ?
C1 C2 C3 C1 . . . 2_776 0.4(4) ?
C2 C3 C4 C5 . . . . -1.3(4) ?
C1 C3 C4 C5 2_776 . . . 179.9(3) ?
C3 C4 C5 C6 . . . . 0.1(4) ?
C4 C5 C6 C7 . . . . 0.4(4) ?
C4 C5 C6 C12 . . . . -179.5(3) ?
C5 C6 C7 C8 . . . . 179.5(3) ?
C12 C6 C7 C8 . . . . -0.5(4) ?
C5 C6 C7 C2 . . . . 0.3(4) ?
C12 C6 C7 C2 . . . . -179.7(2) ?
C3 C2 C7 C8 . . . . 179.3(3) ?
C1 C2 C7 C8 . . . . -0.3(4) ?
C3 C2 C7 C6 . . . . -1.5(4) ?
C1 C2 C7 C6 . . . . 178.9(3) ?
C6 C7 C8 C9 . . . . -178.1(3) ?
C2 C7 C8 C9 . . . . 1.1(4) ?
C6 C7 C8 C11 . . . . 3.6(4) ?
C2 C7 C8 C11 . . . . -177.2(3) ?
C7 C8 C9 C10 . . . . -0.7(4) ?
C11 C8 C9 C10 . . . . 177.7(3) ?
C2 C1 C10 C9 . . . . 1.4(4) ?
C3 C1 C10 C9 2_776 . . . -178.7(3) ?
C8 C9 C10 C1 . . . . -0.6(4) ?
C12 N1 C11 O1 . . . . 172.9(3) ?
C13 N1 C11 O1 . . . . -3.5(4) ?
C12 N1 C11 C8 . . . . -7.6(4) ?
C13 N1 C11 C8 . . . . 176.0(3) ?
C9 C8 C11 O1 . . . . 1.3(5) ?
C7 C8 C11 O1 . . . . 179.7(3) ?
C9 C8 C11 N1 . . . . -178.1(3) ?
C7 C8 C11 N1 . . . . 0.2(4) ?
C11 N1 C12 O2 . . . . -170.2(3) ?
C13 N1 C12 O2 . . . . 6.1(4) ?
C11 N1 C12 C6 . . . . 10.6(4) ?
C13 N1 C12 C6 . . . . -173.1(3) ?
C5 C6 C12 O2 . . . . -5.6(4) ?
C7 C6 C12 O2 . . . . 174.4(3) ?
C5 C6 C12 N1 . . . . 173.6(3) ?
C7 C6 C12 N1 . . . . -6.3(4) ?
C12 N1 C13 C18 . . . . -70.3(3) ?
C11 N1 C13 C18 . . . . 106.2(3) ?
C12 N1 C13 C14 . . . . 58.3(4) ?
C11 N1 C13 C14 . . . . -125.2(3) ?
N1 C13 C14 C15 . . . . 176.7(3) ?
C18 C13 C14 C15 . . . . -55.0(4) ?
C13 C14 C15 C16 . . . . 54.2(4) ?
C14 C15 C16 C17 . . . . -55.9(4) ?
C15 C16 C17 C18 . . . . 56.5(4) ?
N1 C13 C18 C17 . . . . -176.7(2) ?
C14 C13 C18 C17 . . . . 55.2(3) ?
C16 C17 C18 C13 . . . . -55.4(4) ?
C27 C19 C20 C21 2_656 . . . -179.9(3) ?
C27 C19 C20 C28 2_656 . . . -0.3(5) ?
C28 C20 C21 C22 . . . . -1.1(5) ?
C19 C20 C21 C22 . . . . 178.5(3) ?
C20 C21 C22 C23 . . . . 0.4(5) ?
C21 C22 C23 C29 . . . . 0.9(5) ?
C21 C22 C23 C24 . . . . -179.8(3) ?
C29 C23 C24 C25 . . . . 1.4(5) ?
C22 C23 C24 C25 . . . . -178.0(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
C24 C25 C26 C30 . . . . -1.4(5) ?
C24 C25 C26 C27 . . . . 179.1(3) ?
C25 C26 C27 C19 . . . 2_656 177.4(3) ?
C30 C26 C27 C19 . . . 2_656 -2.1(5) ?
C21 C20 C28 C30 . . . 2_656 -178.2(3) ?
C19 C20 C28 C30 . . . 2_656 2.2(4) ?
C21 C20 C28 C29 . . . . 0.6(4) ?
C19 C20 C28 C29 . . . . -179.0(3) ?
C24 C23 C29 C28 . . . . 179.2(3) ?
C22 C23 C29 C28 . . . . -1.4(4) ?
C24 C23 C29 C30 . . . . -1.1(4) ?
C22 C23 C29 C30 . . . . 178.3(3) ?
C30 C28 C29 C23 2_656 . . . 179.4(3) ?
C20 C28 C29 C23 . . . . 0.7(4) ?
C30 C28 C29 C30 2_656 . . . -0.3(4) ?
C20 C28 C29 C30 . . . . -179.0(3) ?
C25 C26 C30 C28 . . . 2_656 -179.3(3) ?
C27 C26 C30 C28 . . . 2_656 0.1(4) ?
C25 C26 C30 C29 . . . . 1.7(4) ?
C27 C26 C30 C29 . . . . -178.9(3) ?
C23 C29 C30 C28 . . . 2_656 -179.4(3) ?
C28 C29 C30 C28 . . . 2_656 0.3(4) ?
C23 C29 C30 C26 . . . . -0.4(4) ?
C28 C29 C30 C26 . . . . 179.3(3) ?


_exptl_crystal_recrystallization_method 
'diisopropyl ether vapor diffuse into chloroform solution'
_exptl_crystal_preparation       ', Luminescent'
