# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wjb1110
_database_code_depnum_ccdc_archive 'CCDC 1410073'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        TPAANPCHO
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 N O'
_chemical_formula_sum            'C39 H27 N O'
_chemical_formula_weight         525.62

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.7432(15)
_cell_length_b                   9.5790(19)
_cell_length_c                   21.157(4)
_cell_angle_alpha                95.62(3)
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                108.71(3)
_cell_volume                     1446.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14199
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6524
_reflns_number_gt                3489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.1063P)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         6524
_refine_ls_number_parameters     380
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3296(3) 0.4296(2) 0.09182(10) 0.0533(5) Uani 1 1 d . . .
C2 C 0.2783(3) 0.2988(2) 0.11773(12) 0.0657(6) Uani 1 1 d . . .
H2 H 0.3490 0.2910 0.1564 0.079 Uiso 1 1 calc R . .
C3 C 0.1206(3) 0.1789(2) 0.08584(15) 0.0819(8) Uani 1 1 d . . .
H3 H 0.0872 0.0907 0.1030 0.098 Uiso 1 1 calc R . .
C4 C 0.0137(3) 0.1907(3) 0.02871(15) 0.0857(9) Uani 1 1 d . . .
H4 H -0.0905 0.1101 0.0071 0.103 Uiso 1 1 calc R . .
C5 C 0.0621(3) 0.3210(3) 0.00431(13) 0.0848(8) Uani 1 1 d . . .
H5 H -0.0112 0.3298 -0.0336 0.102 Uiso 1 1 calc R . .
C6 C 0.2173(3) 0.4391(3) 0.03488(11) 0.0704(6) Uani 1 1 d . . .
H6 H 0.2483 0.5271 0.0174 0.084 Uiso 1 1 calc R . .
C7 C 0.4841(3) 0.6994(2) 0.12092(10) 0.0520(5) Uani 1 1 d . . .
C8 C 0.3460(3) 0.7396(3) 0.14204(11) 0.0672(6) Uani 1 1 d . . .
H8 H 0.2557 0.6710 0.1581 0.081 Uiso 1 1 calc R . .
C9 C 0.3405(4) 0.8811(3) 0.13955(15) 0.0908(9) Uani 1 1 d . . .
H9 H 0.2455 0.9066 0.1537 0.109 Uiso 1 1 calc R . .
C10 C 0.4690(5) 0.9822(3) 0.11724(18) 0.1050(12) Uani 1 1 d . . .
H10 H 0.4636 1.0775 0.1159 0.126 Uiso 1 1 calc R . .
C11 C 0.6064(4) 0.9456(3) 0.09663(19) 0.1152(12) Uani 1 1 d . . .
H11 H 0.6965 1.0163 0.0813 0.138 Uiso 1 1 calc R . .
C12 C 0.6152(3) 0.8027(3) 0.09800(15) 0.0882(8) Uani 1 1 d . . .
H12 H 0.7101 0.7781 0.0833 0.106 Uiso 1 1 calc R . .
C13 C 0.6456(2) 0.53135(19) 0.15994(9) 0.0485(5) Uani 1 1 d . . .
C14 C 0.7089(2) 0.5935(2) 0.22468(9) 0.0504(5) Uani 1 1 d . . .
H14 H 0.6513 0.6532 0.2437 0.061 Uiso 1 1 calc R . .
C15 C 0.8577(2) 0.56767(19) 0.26154(9) 0.0470(4) Uani 1 1 d . . .
H15 H 0.8978 0.6093 0.3053 0.056 Uiso 1 1 calc R . .
C16 C 0.9480(2) 0.48045(18) 0.23411(8) 0.0416(4) Uani 1 1 d . . .
C17 C 0.8856(2) 0.4217(2) 0.16849(9) 0.0494(5) Uani 1 1 d . . .
H17 H 0.9454 0.3647 0.1489 0.059 Uiso 1 1 calc R . .
C18 C 0.7362(3) 0.4464(2) 0.13190(9) 0.0535(5) Uani 1 1 d . . .
H18 H 0.6962 0.4056 0.0881 0.064 Uiso 1 1 calc R . .
C19 C 1.1006(2) 0.44400(19) 0.27510(9) 0.0430(4) Uani 1 1 d . . .
C20 C 1.2678(2) 0.5581(2) 0.30751(9) 0.0445(4) Uani 1 1 d . . .
C21 C 1.3047(3) 0.7118(2) 0.30208(10) 0.0520(5) Uani 1 1 d . . .
H21 H 1.2144 0.7387 0.2765 0.062 Uiso 1 1 calc R . .
C22 C 1.4666(3) 0.8200(2) 0.33289(11) 0.0598(5) Uani 1 1 d . . .
H22 H 1.4855 0.9191 0.3283 0.072 Uiso 1 1 calc R . .
C23 C 1.6068(3) 0.7830(2) 0.37189(11) 0.0608(6) Uani 1 1 d . . .
H23 H 1.7179 0.8576 0.3929 0.073 Uiso 1 1 calc R . .
C24 C 1.5794(2) 0.6388(2) 0.37870(10) 0.0531(5) Uani 1 1 d . . .
H24 H 1.6729 0.6161 0.4046 0.064 Uiso 1 1 calc R . .
C25 C 1.4116(2) 0.5207(2) 0.34732(9) 0.0455(4) Uani 1 1 d . . .
C26 C 1.3836(2) 0.3713(2) 0.35399(9) 0.0479(4) Uani 1 1 d . . .
C27 C 1.2163(2) 0.2576(2) 0.32230(9) 0.0487(4) Uani 1 1 d . . .
C28 C 1.1811(3) 0.1047(2) 0.33004(12) 0.0630(6) Uani 1 1 d . . .
H28 H 1.2723 0.0797 0.3560 0.076 Uiso 1 1 calc R . .
C29 C 1.0193(3) -0.0039(2) 0.30073(13) 0.0730(7) Uani 1 1 d . . .
H29 H 1.0005 -0.1022 0.3066 0.088 Uiso 1 1 calc R . .
C30 C 0.8784(3) 0.0310(2) 0.26110(12) 0.0683(6) Uani 1 1 d . . .
H30 H 0.7673 -0.0445 0.2409 0.082 Uiso 1 1 calc R . .
C31 C 0.9046(3) 0.1745(2) 0.25234(10) 0.0555(5) Uani 1 1 d . . .
H31 H 0.8098 0.1954 0.2263 0.067 Uiso 1 1 calc R . .
C32 C 1.0732(2) 0.2942(2) 0.28189(9) 0.0456(4) Uani 1 1 d . . .
C33 C 1.5312(2) 0.3310(2) 0.39559(10) 0.0522(5) Uani 1 1 d . A .
C34 C 1.5293(4) 0.3191(4) 0.45960(12) 0.0988(10) Uani 1 1 d . . .
H34 H 1.4371 0.3397 0.4779 0.119 Uiso 1 1 calc R . .
C35 C 1.6612(4) 0.2774(4) 0.49731(13) 0.1074(12) Uani 1 1 d . A .
H35 H 1.6570 0.2702 0.5406 0.129 Uiso 1 1 calc R . .
C36 C 1.7983(3) 0.2463(3) 0.47167(12) 0.0702(6) Uani 1 1 d . . .
C37 C 1.8017(3) 0.2570(3) 0.40812(12) 0.0763(7) Uani 1 1 d . A .
H37 H 1.8935 0.2351 0.3900 0.092 Uiso 1 1 calc R . .
C38 C 1.6695(3) 0.3003(3) 0.37010(11) 0.0672(6) Uani 1 1 d . . .
H38 H 1.6748 0.3085 0.3270 0.081 Uiso 1 1 calc R A .
N1 N 0.4875(2) 0.55313(17) 0.12237(9) 0.0621(5) Uani 1 1 d . . .
C39 C 1.9388(4) 0.1976(4) 0.51075(17) 0.1017(12) Uani 0.776(6) 1 d PD A 1
H39 H 2.0241 0.1736 0.4895 0.122 Uiso 0.776(6) 1 calc PR A 1
O1 O 1.9529(4) 0.1864(5) 0.56566(17) 0.157(2) Uani 0.776(6) 1 d PD A 1
C39' C 1.9388(4) 0.1976(4) 0.51075(17) 0.1017(12) Uani 0.22 1 d P A 2
H39' H 1.9260 0.1911 0.5534 0.122 Uiso 0.224(6) 1 calc PR A 2
O1' O 2.0564(15) 0.1675(16) 0.4978(6) 0.153(6) Uani 0.224(6) 1 d PD 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
C1 C2 1.383(3) . ?
C1 C6 1.394(3) . ?
C1 N1 1.405(2) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.363(3) . ?
C7 C8 1.371(3) . ?
C7 N1 1.413(2) . ?
C8 C9 1.375(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.333(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C18 1.384(3) . ?
C13 N1 1.432(2) . ?
C14 C15 1.386(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(3) . ?
C16 C19 1.502(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C32 1.407(2) . ?
C19 C20 1.412(3) . ?
C20 C21 1.427(3) . ?
C20 C25 1.443(2) . ?
C21 C22 1.355(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(3) . ?
C26 C27 1.407(3) . ?
C26 C33 1.499(2) . ?
C27 C28 1.432(3) . ?
C27 C32 1.441(2) . ?
C28 C29 1.348(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.428(3) . ?
C31 H31 0.9300 . ?
C33 C34 1.372(3) . ?
C33 C38 1.373(3) . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(3) . ?
C36 C39 1.480(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O1 1.168(4) . ?
C39 H39 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
C2 C1 C6 118.49(19) . . ?
C2 C1 N1 121.77(18) . . ?
C6 C1 N1 119.71(19) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 118.5(2) . . ?
C12 C7 N1 121.3(2) . . ?
C8 C7 N1 120.2(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.05(15) . . ?
C14 C13 N1 120.55(17) . . ?
C18 C13 N1 120.39(17) . . ?
C13 C14 C15 120.42(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 121.03(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 117.87(15) . . ?
C17 C16 C19 121.13(16) . . ?
C15 C16 C19 120.91(16) . . ?
C18 C17 C16 121.07(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.54(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C32 C19 C20 120.23(15) . . ?
C32 C19 C16 118.97(15) . . ?
C20 C19 C16 120.78(15) . . ?
C19 C20 C21 122.90(16) . . ?
C19 C20 C25 119.86(16) . . ?
C21 C20 C25 117.23(16) . . ?
C22 C21 C20 122.28(18) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 120.30(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.94(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 122.00(18) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 122.05(16) . . ?
C26 C25 C20 119.70(16) . . ?
C24 C25 C20 118.25(17) . . ?
C25 C26 C27 120.54(15) . . ?
C25 C26 C33 120.29(17) . . ?
C27 C26 C33 119.17(17) . . ?
C26 C27 C28 121.79(17) . . ?
C26 C27 C32 119.94(16) . . ?
C28 C27 C32 118.25(17) . . ?
C29 C28 C27 121.83(18) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.23(19) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 122.03(18) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C19 C32 C31 122.87(16) . . ?
C19 C32 C27 119.71(16) . . ?
C31 C32 C27 117.37(16) . . ?
C34 C33 C38 117.93(18) . . ?
C34 C33 C26 121.23(18) . . ?
C38 C33 C26 120.81(18) . . ?
C33 C34 C35 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 118.84(19) . . ?
C37 C36 C39 119.6(2) . . ?
C35 C36 C39 121.6(3) . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.7(2) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C1 N1 C7 119.88(14) . . ?
C1 N1 C13 120.20(15) . . ?
C7 N1 C13 119.67(14) . . ?
O1 C39 C36 126.2(3) . . ?
O1 C39 H39 116.9 . . ?
C36 C39 H39 116.9 . . ?

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 1.9(3) . . . . ?
N1 C1 C2 C3 -179.96(19) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
N1 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
N1 C7 C12 C11 179.3(2) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
N1 C13 C14 C15 177.60(17) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 C19 -175.81(17) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C19 C16 C17 C18 175.24(17) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
N1 C13 C18 C17 -178.16(18) . . . . ?
C17 C16 C19 C32 -60.7(3) . . . . ?
C15 C16 C19 C32 115.7(2) . . . . ?
C17 C16 C19 C20 120.6(2) . . . . ?
C15 C16 C19 C20 -63.0(2) . . . . ?
C32 C19 C20 C21 179.38(17) . . . . ?
C16 C19 C20 C21 -1.9(3) . . . . ?
C32 C19 C20 C25 0.5(3) . . . . ?
C16 C19 C20 C25 179.20(17) . . . . ?
C19 C20 C21 C22 -179.24(19) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 179.56(19) . . . . ?
C23 C24 C25 C20 -0.3(3) . . . . ?
C19 C20 C25 C26 -0.6(3) . . . . ?
C21 C20 C25 C26 -179.49(17) . . . . ?
C19 C20 C25 C24 179.28(17) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C24 C25 C26 C27 -179.97(18) . . . . ?
C20 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C26 C33 0.6(3) . . . . ?
C20 C25 C26 C33 -179.53(17) . . . . ?
C25 C26 C27 C28 -177.74(19) . . . . ?
C33 C26 C27 C28 1.7(3) . . . . ?
C25 C26 C27 C32 0.9(3) . . . . ?
C33 C26 C27 C32 -179.74(18) . . . . ?
C26 C27 C28 C29 178.7(2) . . . . ?
C32 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C20 C19 C32 C31 177.60(18) . . . . ?
C16 C19 C32 C31 -1.1(3) . . . . ?
C20 C19 C32 C27 0.2(3) . . . . ?
C16 C19 C32 C27 -178.50(17) . . . . ?
C30 C31 C32 C19 -177.9(2) . . . . ?
C30 C31 C32 C27 -0.5(3) . . . . ?
C26 C27 C32 C19 -0.9(3) . . . . ?
C28 C27 C32 C19 177.74(18) . . . . ?
C26 C27 C32 C31 -178.43(18) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C25 C26 C33 C34 93.2(3) . . . . ?
C27 C26 C33 C34 -86.2(3) . . . . ?
C25 C26 C33 C38 -88.8(3) . . . . ?
C27 C26 C33 C38 91.8(3) . . . . ?
C38 C33 C34 C35 -0.2(5) . . . . ?
C26 C33 C34 C35 177.8(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C34 C35 C36 C39 -178.5(3) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C39 C36 C37 C38 179.0(3) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
C26 C33 C38 C37 -177.4(2) . . . . ?
C36 C37 C38 C33 -0.9(4) . . . . ?
C2 C1 N1 C7 -143.5(2) . . . . ?
C6 C1 N1 C7 34.6(3) . . . . ?
C2 C1 N1 C13 30.7(3) . . . . ?
C6 C1 N1 C13 -151.2(2) . . . . ?
C12 C7 N1 C1 -125.0(2) . . . . ?
C8 C7 N1 C1 54.2(3) . . . . ?
C12 C7 N1 C13 60.7(3) . . . . ?
C8 C7 N1 C13 -120.1(2) . . . . ?
C14 C13 N1 C1 -121.3(2) . . . . ?
C18 C13 N1 C1 58.1(3) . . . . ?
C14 C13 N1 C7 53.0(3) . . . . ?
C18 C13 N1 C7 -127.6(2) . . . . ?
C37 C36 C39 O1 178.6(4) . . . . ?
C35 C36 C39 O1 -3.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.062
_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
