# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_g161128a
_database_code_depnum_ccdc_archive 'CCDC 1526678'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N6 O2'
_chemical_formula_weight         650.72

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'

_cell_length_a                   10.6190(6)
_cell_length_b                   13.1044(9)
_cell_length_c                   13.2310(7)
_cell_angle_alpha                95.734(5)
_cell_angle_beta                 98.239(4)
_cell_angle_gamma                112.608(6)
_cell_volume                     1657.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.083
_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_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            15489
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6786
_reflns_number_gt                4747
_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)+(0.1082P)²+1.9512P] 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         6786
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.7053(3) 0.94676(19) 0.2590(2) 0.0502(6) Uani 1 1 d . . .
N1 N 0.4081(3) 0.6716(2) 0.1008(2) 0.0415(6) Uani 1 1 d . . .
N2 N 0.5982(3) 0.6149(2) 0.10464(19) 0.0337(6) Uani 1 1 d . . .
N3 N 0.7277(3) 0.7848(2) 0.22098(19) 0.0364(6) Uani 1 1 d . . .
H3 H 0.7712 0.7951 0.2837 0.044 Uiso 1 1 calc R . .
C1 C 0.6773(3) 0.8628(3) 0.1961(2) 0.0358(7) Uani 1 1 d . . .
C2 C 0.5998(3) 0.8481(3) 0.0882(3) 0.0385(7) Uani 1 1 d . . .
C3 C 0.6527(4) 0.9347(3) 0.0322(3) 0.0539(9) Uani 1 1 d . . .
H3A H 0.7367 0.9952 0.0602 0.065 Uiso 1 1 calc R . .
C4 C 0.5807(5) 0.9306(4) -0.0644(4) 0.0733(13) Uani 1 1 d . . .
H4 H 0.6180 0.9868 -0.1027 0.088 Uiso 1 1 calc R . .
C5 C 0.4533(5) 0.8432(5) -0.1046(4) 0.0803(15) Uani 1 1 d . . .
H5 H 0.4044 0.8415 -0.1693 0.096 Uiso 1 1 calc R . .
C6 C 0.3986(4) 0.7589(4) -0.0494(3) 0.0589(10) Uani 1 1 d . . .
H6 H 0.3115 0.7015 -0.0761 0.071 Uiso 1 1 calc R . .
C7 C 0.4724(3) 0.7585(3) 0.0463(3) 0.0405(7) Uani 1 1 d . . .
C8 C 0.4727(3) 0.6115(3) 0.1297(2) 0.0358(7) Uani 1 1 d . . .
C9 C 0.4121(3) 0.5218(3) 0.1905(3) 0.0403(7) Uani 1 1 d . . .
C10 C 0.3423(4) 0.5400(4) 0.2676(3) 0.0522(9) Uani 1 1 d . . .
H10 H 0.3278 0.6056 0.2769 0.063 Uiso 1 1 calc R . .
C11 C 0.2946(4) 0.4601(4) 0.3302(3) 0.0637(11) Uani 1 1 d . . .
H11 H 0.2498 0.4730 0.3825 0.076 Uiso 1 1 calc R . .
C12 C 0.3131(4) 0.3626(4) 0.3154(3) 0.0646(12) Uani 1 1 d . . .
H12 H 0.2816 0.3096 0.3580 0.078 Uiso 1 1 calc R . .
C13 C 0.3784(4) 0.3425(3) 0.2374(3) 0.0614(11) Uani 1 1 d . . .
H13 H 0.3884 0.2750 0.2263 0.074 Uiso 1 1 calc R . .
C14 C 0.4288(4) 0.4220(3) 0.1759(3) 0.0494(9) Uani 1 1 d . . .
H14 H 0.4742 0.4085 0.1243 0.059 Uiso 1 1 calc R . .
C15 C 0.7150(3) 0.6898(2) 0.1541(2) 0.0302(6) Uani 1 1 d . . .
C16 C 0.8452(3) 0.6757(3) 0.1469(2) 0.0339(7) Uani 1 1 d . . .
C17 C 0.9746(4) 0.7637(3) 0.1780(3) 0.0493(9) Uani 1 1 d . . .
H17 H 0.9821 0.8353 0.2023 0.059 Uiso 1 1 calc R . .
C18 C 1.0938(4) 0.7441(5) 0.1724(3) 0.0682(13) Uani 1 1 d . . .
H18 H 1.1810 0.8031 0.1928 0.082 Uiso 1 1 calc R . .
C19 C 1.0835(5) 0.6394(5) 0.1374(3) 0.0701(14) Uani 1 1 d . . .
H19 H 1.1637 0.6273 0.1339 0.084 Uiso 1 1 calc R . .
C20 C 0.9549(5) 0.5512(4) 0.1070(4) 0.0685(12) Uani 1 1 d . . .
H20 H 0.9481 0.4797 0.0834 0.082 Uiso 1 1 calc R . .
C21 C 0.8366(4) 0.5694(3) 0.1118(3) 0.0508(9) Uani 1 1 d . . .
H21 H 0.7498 0.5098 0.0912 0.061 Uiso 1 1 calc R . .
O2 O 0.9347(2) 0.88883(17) 0.41002(16) 0.0397(5) Uani 1 1 d . . .
N4 N 1.1495(3) 0.7072(2) 0.4431(2) 0.0432(7) Uani 1 1 d . . .
N5 N 1.1671(3) 0.7697(2) 0.62207(19) 0.0344(6) Uani 1 1 d . . .
N6 N 1.0627(3) 0.88662(19) 0.55977(18) 0.0312(5) Uani 1 1 d . . .
H6A H 1.1006 0.9587 0.5723 0.037 Uiso 1 1 calc R . .
C22 C 0.9742(3) 0.8348(2) 0.4690(2) 0.0312(6) Uani 1 1 d . . .
C23 C 0.9178(3) 0.7100(2) 0.4421(2) 0.0356(7) Uani 1 1 d . . .
C24 C 0.7743(4) 0.6522(3) 0.4200(3) 0.0444(8) Uani 1 1 d . . .
H24 H 0.7181 0.6911 0.4275 0.053 Uiso 1 1 calc R . .
C25 C 0.7136(4) 0.5371(3) 0.3868(3) 0.0563(10) Uani 1 1 d . . .
H25 H 0.6175 0.4983 0.3755 0.068 Uiso 1 1 calc R . .
C26 C 0.7971(5) 0.4808(3) 0.3706(3) 0.0609(11) Uani 1 1 d . . .
H26 H 0.7568 0.4039 0.3468 0.073 Uiso 1 1 calc R . .
C27 C 0.9397(5) 0.5375(3) 0.3893(3) 0.0551(10) Uani 1 1 d . . .
H27 H 0.9946 0.4990 0.3757 0.066 Uiso 1 1 calc R . .
C28 C 1.0030(4) 0.6527(3) 0.4287(2) 0.0414(8) Uani 1 1 d . . .
C29 C 1.2209(3) 0.7652(3) 0.5311(2) 0.0374(7) Uani 1 1 d . . .
C30 C 1.3741(5) 0.8222(5) 0.5451(4) 0.0802(6) Uani 1 1 d . . .
C31 C 1.4432(5) 0.8049(5) 0.4709(4) 0.0802(6) Uani 1 1 d . . .
H31 H 1.3937 0.7533 0.4109 0.096 Uiso 1 1 calc R . .
C32 C 1.5862(5) 0.8628(5) 0.4827(4) 0.0802(6) Uani 1 1 d . . .
H32 H 1.6298 0.8509 0.4293 0.096 Uiso 1 1 calc R . .
C33 C 1.6607(5) 0.9334(5) 0.5667(4) 0.0802(6) Uani 1 1 d . . .
H33 H 1.7573 0.9654 0.5764 0.096 Uiso 1 1 calc R . .
C34 C 1.5948(5) 0.9599(5) 0.6407(4) 0.0802(6) Uani 1 1 d . . .
H34 H 1.6456 1.0155 0.6978 0.096 Uiso 1 1 calc R . .
C35 C 1.4517(5) 0.9030(5) 0.6296(4) 0.0802(6) Uani 1 1 d . . .
H35 H 1.4076 0.9201 0.6806 0.096 Uiso 1 1 calc R . .
C36 C 1.0964(3) 0.8266(2) 0.6363(2) 0.0302(6) Uani 1 1 d . . .
C37 C 1.0422(3) 0.8331(2) 0.7329(2) 0.0314(6) Uani 1 1 d . . .
C38 C 1.0560(4) 0.7655(3) 0.8050(2) 0.0421(8) Uani 1 1 d . . .
H38 H 1.0998 0.7176 0.7925 0.051 Uiso 1 1 calc R . .
C39 C 1.0049(4) 0.7694(3) 0.8951(3) 0.0535(9) Uani 1 1 d . . .
H39 H 1.0134 0.7232 0.9423 0.064 Uiso 1 1 calc R . .
C40 C 0.9413(4) 0.8412(3) 0.9154(3) 0.0524(9) Uani 1 1 d . . .
H40 H 0.9083 0.8442 0.9766 0.063 Uiso 1 1 calc R . .
C41 C 0.9269(4) 0.9084(3) 0.8447(3) 0.0456(8) Uani 1 1 d . . .
H41 H 0.8841 0.9568 0.8582 0.055 Uiso 1 1 calc R . .
C42 C 0.9762(3) 0.9040(3) 0.7536(2) 0.0379(7) Uani 1 1 d . . .
H42 H 0.9650 0.9489 0.7059 0.045 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 C1 1.220(4) . ?
N1 C8 1.279(4) . ?
N1 C7 1.411(4) . ?
N2 C15 1.278(4) . ?
N2 C8 1.404(4) . ?
N3 C1 1.369(4) . ?
N3 C15 1.403(4) . ?
N3 H3 0.8600 . ?
C1 C2 1.496(5) . ?
C2 C7 1.396(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.483(5) . ?
C9 C14 1.385(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.479(4) . ?
C16 C17 1.383(5) . ?
C16 C21 1.387(5) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O2 C22 1.237(3) . ?
N4 C29 1.279(4) . ?
N4 C28 1.414(5) . ?
N5 C36 1.263(4) . ?
N5 C29 1.409(4) . ?
N6 C22 1.346(4) . ?
N6 C36 1.430(4) . ?
N6 H6A 0.8600 . ?
C22 C23 1.494(4) . ?
C23 C24 1.387(5) . ?
C23 C28 1.398(5) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.480(6) . ?
C30 C31 1.358(7) . ?
C30 C35 1.371(7) . ?
C31 C32 1.389(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.303(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.482(4) . ?
C37 C42 1.392(4) . ?
C37 C38 1.394(4) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(5) . ?
C41 H41 0.9300 . ?
C42 H42 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
C8 N1 C7 118.6(3) . . ?
C15 N2 C8 120.8(3) . . ?
C1 N3 C15 126.3(3) . . ?
C1 N3 H3 116.9 . . ?
C15 N3 H3 116.9 . . ?
O1 C1 N3 119.8(3) . . ?
O1 C1 C2 121.1(3) . . ?
N3 C1 C2 118.9(3) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 123.0(3) . . ?
C3 C2 C1 117.1(3) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 N1 117.7(3) . . ?
C2 C7 N1 122.8(3) . . ?
N1 C8 N2 126.8(3) . . ?
N1 C8 C9 120.8(3) . . ?
N2 C8 C9 112.3(3) . . ?
C14 C9 C10 119.0(3) . . ?
C14 C9 C8 121.3(3) . . ?
C10 C9 C8 119.6(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
N2 C15 N3 123.3(3) . . ?
N2 C15 C16 120.1(3) . . ?
N3 C15 C16 116.5(2) . . ?
C17 C16 C21 119.3(3) . . ?
C17 C16 C15 122.1(3) . . ?
C21 C16 C15 118.5(3) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C29 N4 C28 119.9(3) . . ?
C36 N5 C29 121.7(3) . . ?
C22 N6 C36 122.6(2) . . ?
C22 N6 H6A 118.7 . . ?
C36 N6 H6A 118.7 . . ?
O2 C22 N6 120.8(3) . . ?
O2 C22 C23 119.9(3) . . ?
N6 C22 C23 119.2(2) . . ?
C24 C23 C28 120.1(3) . . ?
C24 C23 C22 117.1(3) . . ?
C28 C23 C22 122.5(3) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 118.4(3) . . ?
C23 C28 N4 123.1(3) . . ?
C27 C28 N4 118.1(3) . . ?
N4 C29 N5 124.9(3) . . ?
N4 C29 C30 119.4(3) . . ?
N5 C29 C30 115.3(3) . . ?
C31 C30 C35 116.5(5) . . ?
C31 C30 C29 121.9(5) . . ?
C35 C30 C29 121.3(4) . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 121.4(5) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N5 C36 N6 121.9(3) . . ?
N5 C36 C37 121.6(3) . . ?
N6 C36 C37 116.5(2) . . ?
C42 C37 C38 118.6(3) . . ?
C42 C37 C36 121.9(3) . . ?
C38 C37 C36 119.5(3) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?

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
C15 N3 C1 O1 -173.9(3) . . . . ?
C15 N3 C1 C2 0.5(4) . . . . ?
O1 C1 C2 C7 -120.8(3) . . . . ?
N3 C1 C2 C7 64.8(4) . . . . ?
O1 C1 C2 C3 52.9(4) . . . . ?
N3 C1 C2 C3 -121.4(3) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 -175.0(4) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C7 -1.9(8) . . . . ?
C5 C6 C7 C2 3.4(6) . . . . ?
C5 C6 C7 N1 177.7(4) . . . . ?
C3 C2 C7 C6 -1.9(5) . . . . ?
C1 C2 C7 C6 171.7(3) . . . . ?
C3 C2 C7 N1 -175.9(3) . . . . ?
C1 C2 C7 N1 -2.4(5) . . . . ?
C8 N1 C7 C6 125.3(4) . . . . ?
C8 N1 C7 C2 -60.6(4) . . . . ?
C7 N1 C8 N2 -6.5(5) . . . . ?
C7 N1 C8 C9 177.7(3) . . . . ?
C15 N2 C8 N1 81.0(4) . . . . ?
C15 N2 C8 C9 -103.0(3) . . . . ?
N1 C8 C9 C14 143.8(3) . . . . ?
N2 C8 C9 C14 -32.5(4) . . . . ?
N1 C8 C9 C10 -39.3(4) . . . . ?
N2 C8 C9 C10 144.5(3) . . . . ?
C14 C9 C10 C11 2.0(5) . . . . ?
C8 C9 C10 C11 -175.1(3) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
C8 C9 C14 C13 176.3(3) . . . . ?
C8 N2 C15 N3 -12.7(4) . . . . ?
C8 N2 C15 C16 163.9(3) . . . . ?
C1 N3 C15 N2 -56.2(4) . . . . ?
C1 N3 C15 C16 127.1(3) . . . . ?
N2 C15 C16 C17 164.5(3) . . . . ?
N3 C15 C16 C17 -18.7(4) . . . . ?
N2 C15 C16 C21 -18.1(4) . . . . ?
N3 C15 C16 C21 158.7(3) . . . . ?
C21 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C18 177.9(3) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C19 C20 C21 C16 -0.1(6) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
C15 C16 C21 C20 -177.8(3) . . . . ?
C36 N6 C22 O2 171.3(3) . . . . ?
C36 N6 C22 C23 -5.6(4) . . . . ?
O2 C22 C23 C24 -53.4(4) . . . . ?
N6 C22 C23 C24 123.5(3) . . . . ?
O2 C22 C23 C28 120.0(3) . . . . ?
N6 C22 C23 C28 -63.1(4) . . . . ?
C28 C23 C24 C25 1.6(5) . . . . ?
C22 C23 C24 C25 175.1(3) . . . . ?
C23 C24 C25 C26 -3.4(5) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C25 C26 C27 C28 2.3(6) . . . . ?
C24 C23 C28 C27 2.2(4) . . . . ?
C22 C23 C28 C27 -171.0(3) . . . . ?
C24 C23 C28 N4 175.7(3) . . . . ?
C22 C23 C28 N4 2.5(5) . . . . ?
C26 C27 C28 C23 -4.1(5) . . . . ?
C26 C27 C28 N4 -177.9(3) . . . . ?
C29 N4 C28 C23 59.6(4) . . . . ?
C29 N4 C28 C27 -126.9(3) . . . . ?
C28 N4 C29 N5 8.1(5) . . . . ?
C28 N4 C29 C30 -179.7(3) . . . . ?
C36 N5 C29 N4 -76.6(4) . . . . ?
C36 N5 C29 C30 110.9(4) . . . . ?
N4 C29 C30 C31 -7.4(7) . . . . ?
N5 C29 C30 C31 165.5(5) . . . . ?
N4 C29 C30 C35 166.3(5) . . . . ?
N5 C29 C30 C35 -20.7(7) . . . . ?
C35 C30 C31 C32 2.9(9) . . . . ?
C29 C30 C31 C32 176.9(5) . . . . ?
C30 C31 C32 C33 2.2(9) . . . . ?
C31 C32 C33 C34 -6.8(9) . . . . ?
C32 C33 C34 C35 6.4(9) . . . . ?
C31 C30 C35 C34 -3.2(9) . . . . ?
C29 C30 C35 C34 -177.3(5) . . . . ?
C33 C34 C35 C30 -1.3(9) . . . . ?
C29 N5 C36 N6 2.1(4) . . . . ?
C29 N5 C36 C37 -178.8(3) . . . . ?
C22 N6 C36 N5 68.8(4) . . . . ?
C22 N6 C36 C37 -110.3(3) . . . . ?
N5 C36 C37 C42 173.6(3) . . . . ?
N6 C36 C37 C42 -7.3(4) . . . . ?
N5 C36 C37 C38 -7.1(4) . . . . ?
N6 C36 C37 C38 172.0(3) . . . . ?
C42 C37 C38 C39 0.0(5) . . . . ?
C36 C37 C38 C39 -179.3(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C38 C37 C42 C41 0.9(5) . . . . ?
C36 C37 C42 C41 -179.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O2 0.86 2.11 2.896(3) 152.4 .
N6 H6A O2 0.86 2.17 2.919(3) 145.9 2_776

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_cwb-1
_database_code_depnum_ccdc_archive 'CCDC 1541660'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 N3 O1'
_chemical_formula_weight         289.12

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                   8.6108(4)
_cell_length_b                   9.2715(3)
_cell_length_c                   19.9066(10)
_cell_angle_alpha                82.497(4)
_cell_angle_beta                 88.246(4)
_cell_angle_gamma                74.495(4)
_cell_volume                     1518.28(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4235
_cell_measurement_theta_min      3.2650
_cell_measurement_theta_max      29.1370

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.080
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12366
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5331
_reflns_number_gt                3838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0554P)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         5331
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.79195(17) 0.60292(14) 0.29966(7) 0.0362(4) Uani 1 1 d . . .
H1 H 0.7340 0.6886 0.2811 0.043 Uiso 1 1 calc R . .
O1 O 0.69491(16) 0.47998(12) 0.22819(7) 0.0509(4) Uani 1 1 d . . .
N2 N 0.89298(18) 0.56862(15) 0.41151(8) 0.0407(4) Uani 1 1 d . . .
C1 C 0.7667(2) 0.47485(17) 0.28120(9) 0.0357(4) Uani 1 1 d . . .
C2 C 0.9098(2) 0.60140(16) 0.34829(9) 0.0348(4) Uani 1 1 d . . .
C3 C 0.8341(2) 0.32792(17) 0.32474(9) 0.0370(4) Uani 1 1 d . . .
C4 C 0.8062(2) 0.30386(18) 0.39440(10) 0.0406(4) Uani 1 1 d . . .
N3 N 0.71157(19) 0.41351(16) 0.43296(8) 0.0465(4) Uani 1 1 d . . .
C5 C 1.0572(2) 0.64176(17) 0.32210(10) 0.0398(4) Uani 1 1 d . . .
C6 C 0.7521(2) 0.53500(19) 0.43874(9) 0.0423(4) Uani 1 1 d . . .
C7 C 0.9160(2) 0.20695(18) 0.29102(10) 0.0434(5) Uani 1 1 d . . .
H7 H 0.9322 0.2230 0.2445 0.052 Uiso 1 1 calc R . .
C8 C 0.8617(3) 0.1572(2) 0.42794(11) 0.0544(5) Uani 1 1 d . . .
H8 H 0.8418 0.1385 0.4740 0.065 Uiso 1 1 calc R . .
C9 C 1.1753(2) 0.6468(2) 0.36721(12) 0.0570(6) Uani 1 1 d . . .
H9 H 1.1593 0.6283 0.4136 0.068 Uiso 1 1 calc R . .
C10 C 1.0832(3) 0.6726(2) 0.25331(12) 0.0616(6) Uani 1 1 d . . .
H10 H 1.0054 0.6702 0.2224 0.074 Uiso 1 1 calc R . .
C11 C 0.9451(3) 0.0405(2) 0.39419(12) 0.0595(6) Uani 1 1 d . . .
H11 H 0.9831 -0.0555 0.4178 0.071 Uiso 1 1 calc R . .
C12 C 0.9732(2) 0.0641(2) 0.32555(12) 0.0557(6) Uani 1 1 d . . .
H12 H 1.0299 -0.0153 0.3029 0.067 Uiso 1 1 calc R . .
C13 C 0.6597(3) 0.6387(2) 0.48416(10) 0.0529(5) Uani 1 1 d . . .
H13 H 0.5615 0.6147 0.5027 0.064 Uiso 1 1 calc R . .
C14 C 0.7487(3) 0.7028(2) 0.53147(11) 0.0686(6) Uani 1 1 d . . .
H14A H 0.7068 0.7121 0.5769 0.082 Uiso 1 1 calc R . .
H14B H 0.8653 0.6780 0.5282 0.082 Uiso 1 1 calc R . .
C15 C 0.6545(3) 0.8033(2) 0.47513(12) 0.0672(6) Uani 1 1 d . . .
H15A H 0.7133 0.8402 0.4373 0.081 Uiso 1 1 calc R . .
H15B H 0.5548 0.8742 0.4861 0.081 Uiso 1 1 calc R . .
C16 C 1.3159(3) 0.6790(2) 0.34352(17) 0.0769(8) Uani 1 1 d . . .
H16 H 1.3949 0.6807 0.3740 0.092 Uiso 1 1 calc R . .
C17 C 1.2241(3) 0.7071(3) 0.23010(15) 0.0832(8) Uani 1 1 d . . .
H17 H 1.2396 0.7292 0.1839 0.100 Uiso 1 1 calc R . .
C18 C 1.3398(3) 0.7086(3) 0.27486(18) 0.0823(8) Uani 1 1 d . . .
H18 H 1.4352 0.7297 0.2591 0.099 Uiso 1 1 calc R . .
N4 N 0.45298(18) 0.11244(14) 0.19035(7) 0.0394(4) Uani 1 1 d . . .
N5 N 0.66749(18) -0.11207(14) 0.20579(7) 0.0398(4) Uani 1 1 d . . .
N6 N 0.65837(17) 0.23170(14) 0.15932(7) 0.0395(4) Uani 1 1 d . . .
H6 H 0.6809 0.3012 0.1788 0.047 Uiso 1 1 calc R . .
C19 C 0.4961(2) 0.22543(17) 0.16097(8) 0.0354(4) Uani 1 1 d . . .
C20 C 0.6890(2) -0.10355(17) 0.13454(9) 0.0372(4) Uani 1 1 d . . .
C21 C 0.5633(2) -0.00476(18) 0.22959(9) 0.0386(4) Uani 1 1 d . . .
C22 C 0.3747(2) 0.35660(17) 0.12667(9) 0.0379(4) Uani 1 1 d . . .
O2 O 0.91541(17) 0.16116(15) 0.12433(8) 0.0644(4) Uani 1 1 d . . .
C23 C 0.7472(2) 0.00993(17) 0.09779(9) 0.0369(4) Uani 1 1 d . . .
C24 C 0.7828(2) 0.13633(18) 0.12934(9) 0.0407(4) Uani 1 1 d . . .
C25 C 0.2111(2) 0.3620(2) 0.13136(10) 0.0481(5) Uani 1 1 d . . .
H25 H 0.1785 0.2848 0.1576 0.058 Uiso 1 1 calc R . .
C26 C 0.6657(2) -0.21923(19) 0.10146(10) 0.0480(5) Uani 1 1 d . . .
H26 H 0.6298 -0.2968 0.1257 0.058 Uiso 1 1 calc R . .
C27 C 0.7836(2) 0.00269(19) 0.02958(10) 0.0475(5) Uani 1 1 d . . .
H27 H 0.8283 0.0749 0.0058 0.057 Uiso 1 1 calc R . .
C28 C 0.4201(3) 0.47453(18) 0.08778(10) 0.0507(5) Uani 1 1 d . . .
H28 H 0.5284 0.4733 0.0845 0.061 Uiso 1 1 calc R . .
C29 C 0.5432(2) -0.0054(2) 0.30307(10) 0.0486(5) Uani 1 1 d . . .
H29 H 0.6123 -0.0931 0.3306 0.058 Uiso 1 1 calc R . .
C30 C 0.6950(3) -0.2201(2) 0.03329(11) 0.0562(6) Uani 1 1 d . . .
H30 H 0.6744 -0.2959 0.0115 0.067 Uiso 1 1 calc R . .
C31 C 0.3835(3) 0.0607(2) 0.33385(12) 0.0609(6) Uani 1 1 d . . .
H31A H 0.2925 0.1048 0.3034 0.073 Uiso 1 1 calc R . .
H31B H 0.3574 0.0104 0.3769 0.073 Uiso 1 1 calc R . .
C32 C 0.1450(3) 0.5963(2) 0.05856(13) 0.0701(7) Uani 1 1 d . . .
H32 H 0.0681 0.6762 0.0355 0.084 Uiso 1 1 calc R . .
C33 C 0.0982(3) 0.4803(2) 0.09746(12) 0.0625(6) Uani 1 1 d . . .
H33 H -0.0104 0.4826 0.1007 0.075 Uiso 1 1 calc R . .
C34 C 0.7549(3) -0.1092(2) -0.00341(10) 0.0573(6) Uani 1 1 d . . .
H34 H 0.7753 -0.1105 -0.0495 0.069 Uiso 1 1 calc R . .
C35 C 0.5093(3) 0.1401(2) 0.33360(11) 0.0578(6) Uani 1 1 d . . .
H35A H 0.5610 0.1386 0.3764 0.069 Uiso 1 1 calc R . .
H35B H 0.4960 0.2330 0.3029 0.069 Uiso 1 1 calc R . .
C36 C 0.3054(3) 0.5932(2) 0.05407(12) 0.0659(6) Uani 1 1 d . . .
H36 H 0.3369 0.6715 0.0282 0.079 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 C1 1.3597(19) . ?
N1 C2 1.420(2) . ?
O1 C1 1.2285(19) . ?
N2 C2 1.269(2) . ?
N2 C6 1.407(2) . ?
C1 C3 1.498(2) . ?
C2 C5 1.478(2) . ?
C3 C7 1.397(2) . ?
C3 C4 1.399(3) . ?
C4 C8 1.399(2) . ?
C4 N3 1.417(2) . ?
N3 C6 1.285(2) . ?
C5 C10 1.386(3) . ?
C5 C9 1.391(3) . ?
C6 C13 1.466(3) . ?
C7 C12 1.380(3) . ?
C8 C11 1.372(3) . ?
C9 C16 1.378(3) . ?
C10 C17 1.386(3) . ?
C11 C12 1.380(3) . ?
C13 C15 1.502(3) . ?
C13 C14 1.504(3) . ?
C14 C15 1.471(3) . ?
C16 C18 1.379(4) . ?
C17 C18 1.361(4) . ?
N4 C19 1.2696(19) . ?
N4 C21 1.402(2) . ?
N5 C21 1.280(2) . ?
N5 C20 1.419(2) . ?
N6 C24 1.370(2) . ?
N6 C19 1.413(2) . ?
C19 C22 1.478(2) . ?
C20 C26 1.390(2) . ?
C20 C23 1.397(2) . ?
C21 C29 1.467(3) . ?
C22 C28 1.392(2) . ?
C22 C25 1.397(3) . ?
O2 C24 1.223(2) . ?
C23 C27 1.390(2) . ?
C23 C24 1.503(2) . ?
C25 C33 1.371(3) . ?
C26 C30 1.373(3) . ?
C27 C34 1.377(3) . ?
C28 C36 1.379(3) . ?
C29 C31 1.496(3) . ?
C29 C35 1.506(3) . ?
C30 C34 1.385(3) . ?
C31 C35 1.463(3) . ?
C32 C36 1.375(3) . ?
C32 C33 1.383(3) . ?

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
C1 N1 C2 122.87(13) . . ?
C2 N2 C6 121.83(15) . . ?
O1 C1 N1 119.97(14) . . ?
O1 C1 C3 120.99(14) . . ?
N1 C1 C3 118.98(14) . . ?
N2 C2 N1 123.25(16) . . ?
N2 C2 C5 120.01(16) . . ?
N1 C2 C5 116.73(15) . . ?
C7 C3 C4 119.71(15) . . ?
C7 C3 C1 116.20(16) . . ?
C4 C3 C1 123.80(16) . . ?
C3 C4 C8 118.11(18) . . ?
C3 C4 N3 125.01(15) . . ?
C8 C4 N3 116.56(17) . . ?
C6 N3 C4 120.77(16) . . ?
C10 C5 C9 118.47(18) . . ?
C10 C5 C2 121.88(17) . . ?
C9 C5 C2 119.64(17) . . ?
N3 C6 N2 124.74(18) . . ?
N3 C6 C13 119.00(17) . . ?
N2 C6 C13 115.72(15) . . ?
C12 C7 C3 121.07(19) . . ?
C11 C8 C4 121.3(2) . . ?
C16 C9 C5 120.3(2) . . ?
C5 C10 C17 120.7(2) . . ?
C8 C11 C12 120.69(18) . . ?
C11 C12 C7 119.09(19) . . ?
C6 C13 C15 121.94(18) . . ?
C6 C13 C14 119.03(18) . . ?
C15 C13 C14 58.57(13) . . ?
C15 C14 C13 60.64(14) . . ?
C14 C15 C13 60.78(13) . . ?
C18 C16 C9 120.3(2) . . ?
C18 C17 C10 120.1(3) . . ?
C17 C18 C16 120.1(2) . . ?
C19 N4 C21 120.46(14) . . ?
C21 N5 C20 118.50(14) . . ?
C24 N6 C19 125.49(13) . . ?
N4 C19 N6 122.42(15) . . ?
N4 C19 C22 119.97(15) . . ?
N6 C19 C22 117.61(13) . . ?
C26 C20 C23 119.00(17) . . ?
C26 C20 N5 118.82(14) . . ?
C23 C20 N5 121.91(14) . . ?
N5 C21 N4 124.77(16) . . ?
N5 C21 C29 120.21(16) . . ?
N4 C21 C29 114.82(16) . . ?
C28 C22 C25 118.66(16) . . ?
C28 C22 C19 121.25(16) . . ?
C25 C22 C19 120.07(15) . . ?
C27 C23 C20 119.33(15) . . ?
C27 C23 C24 117.42(14) . . ?
C20 C23 C24 123.14(16) . . ?
O2 C24 N6 120.28(15) . . ?
O2 C24 C23 121.45(18) . . ?
N6 C24 C23 118.05(14) . . ?
C33 C25 C22 120.41(17) . . ?
C30 C26 C20 120.65(16) . . ?
C34 C27 C23 121.31(17) . . ?
C36 C28 C22 120.40(19) . . ?
C21 C29 C31 121.81(18) . . ?
C21 C29 C35 120.18(16) . . ?
C31 C29 C35 58.35(13) . . ?
C26 C30 C34 120.77(17) . . ?
C35 C31 C29 61.17(14) . . ?
C36 C32 C33 119.80(19) . . ?
C25 C33 C32 120.4(2) . . ?
C27 C34 C30 118.82(19) . . ?
C31 C35 C29 60.48(13) . . ?
C32 C36 C28 120.33(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.039
