# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1428578'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H19 N3 O2'
_chemical_formula_sum            'C27 H19 N3 O2'
_chemical_formula_weight         417.45

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   11.165(5)
_cell_length_b                   7.545(5)
_cell_length_c                   25.708(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.505(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2151.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2937
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      22.34

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14789
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3774
_reflns_number_gt                2552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3774
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.71214(12) 1.31441(19) 0.82624(6) 0.0572(4) Uani 1 1 d . . .
C1 C 0.81490(15) 1.4060(2) 0.81162(7) 0.0506(4) Uani 1 1 d . . .
O1 O 0.9239(2) -0.1422(3) 1.06573(9) 0.1249(8) Uani 1 1 d . . .
C20 C 0.72823(17) 0.6206(2) 0.98950(7) 0.0589(5) Uani 1 1 d . . .
C19 C 0.77984(17) 0.6896(2) 0.94940(7) 0.0598(5) Uani 1 1 d . . .
H19 H 0.8405 0.6194 0.9383 0.072 Uiso 1 1 calc R . .
C13 C 0.72725(15) 1.1596(2) 0.85697(7) 0.0538(5) Uani 1 1 d . . .
C17 C 0.82766(17) 0.8846(2) 0.87890(7) 0.0572(5) Uani 1 1 d . . .
H17 H 0.8858 0.8019 0.8723 0.069 Uiso 1 1 calc R . .
C14 C 0.65785(17) 1.1310(2) 0.89773(8) 0.0618(5) Uani 1 1 d . . .
H14 H 0.6003 1.2146 0.9044 0.074 Uiso 1 1 calc R . .
C22 C 0.76242(19) 0.4482(3) 1.01477(7) 0.0626(5) Uani 1 1 d . . .
C8 C 0.58784(17) 1.5793(3) 0.82823(8) 0.0634(5) Uani 1 1 d . . .
H8 H 0.6567 1.6450 0.8389 0.076 Uiso 1 1 calc R . .
C18 C 0.81255(17) 1.0326(2) 0.84786(7) 0.0588(5) Uani 1 1 d . . .
H18 H 0.8596 1.0480 0.8206 0.071 Uiso 1 1 calc R . .
C2 C 0.92284(15) 1.4072(2) 0.84413(7) 0.0543(5) Uani 1 1 d . . .
H2 H 0.9298 1.3441 0.8754 0.065 Uiso 1 1 calc R . .
C6 C 0.80709(17) 1.4973(2) 0.76473(8) 0.0608(5) Uani 1 1 d . . .
H6 H 0.7364 1.4931 0.7418 0.073 Uiso 1 1 calc R . .
C16 C 0.75872(16) 0.8537(2) 0.92007(7) 0.0549(5) Uani 1 1 d . . .
C7 C 0.59745(15) 1.4009(2) 0.81937(7) 0.0517(5) Uani 1 1 d . . .
C15 C 0.67221(18) 0.9825(2) 0.92835(8) 0.0633(5) Uani 1 1 d . . .
H15 H 0.6238 0.9666 0.9551 0.076 Uiso 1 1 calc R . .
N3 N 0.8519(3) -0.0484(3) 1.08562(11) 0.1087(8) Uani 1 1 d . . .
C3 C 1.01990(17) 1.5021(3) 0.83009(9) 0.0664(5) Uani 1 1 d . . .
H3 H 1.0924 1.5013 0.8518 0.080 Uiso 1 1 calc R . .
C12 C 0.49412(18) 1.3061(3) 0.80378(9) 0.0737(6) Uani 1 1 d . . .
H12 H 0.4986 1.1852 0.7972 0.088 Uiso 1 1 calc R . .
C25 C 0.8219(3) 0.1248(3) 1.06130(9) 0.0827(7) Uani 1 1 d . . .
C5 C 0.90467(19) 1.5950(3) 0.75191(9) 0.0711(6) Uani 1 1 d . . .
H5 H 0.8980 1.6595 0.7209 0.085 Uiso 1 1 calc R . .
C21 C 0.6340(2) 0.7118(3) 1.01129(9) 0.0843(7) Uani 1 1 d . . .
C9 C 0.47718(18) 1.6622(3) 0.82153(9) 0.0777(6) Uani 1 1 d . . .
H9 H 0.4721 1.7835 0.8274 0.093 Uiso 1 1 calc R . .
C27 C 0.8611(2) 0.3517(3) 1.00224(9) 0.0772(6) Uani 1 1 d . . .
H27 H 0.9082 0.3966 0.9777 0.093 Uiso 1 1 calc R . .
C26 C 0.8903(2) 0.1903(3) 1.02548(10) 0.0864(7) Uani 1 1 d . . .
H26 H 0.9565 0.1270 1.0166 0.104 Uiso 1 1 calc R . .
C23 C 0.6964(2) 0.3776(3) 1.05189(9) 0.0928(8) Uani 1 1 d . . .
H23 H 0.6305 0.4399 1.0616 0.111 Uiso 1 1 calc R . .
C4 C 1.01041(19) 1.5978(3) 0.78422(10) 0.0725(6) Uani 1 1 d . . .
H4 H 1.0755 1.6638 0.7753 0.087 Uiso 1 1 calc R . .
C11 C 0.38390(19) 1.3910(4) 0.79800(11) 0.0922(8) Uani 1 1 d . . .
H11 H 0.3143 1.3258 0.7882 0.111 Uiso 1 1 calc R . .
C24 C 0.7265(3) 0.2153(4) 1.07511(10) 0.1045(9) Uani 1 1 d . . .
H24 H 0.6810 0.1692 1.1001 0.125 Uiso 1 1 calc R . .
N2 N 0.5593(3) 0.7801(4) 1.03024(11) 0.1431(11) Uani 1 1 d . . .
C10 C 0.37531(19) 1.5677(3) 0.80637(10) 0.0859(7) Uani 1 1 d . . .
H10 H 0.3007 1.6237 0.8018 0.103 Uiso 1 1 calc R . .
O2 O 0.8027(3) -0.0923(3) 1.12307(11) 0.1709(11) 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
N1 C13 1.409(2) . ?
N1 C1 1.426(2) . ?
N1 C7 1.430(2) . ?
C1 C6 1.383(2) . ?
C1 C2 1.387(3) . ?
O1 N3 1.225(3) . ?
C20 C19 1.342(2) . ?
C20 C21 1.424(3) . ?
C20 C22 1.485(3) . ?
C19 C16 1.455(3) . ?
C19 H19 0.9300 . ?
C13 C14 1.389(3) . ?
C13 C18 1.390(2) . ?
C17 C18 1.372(2) . ?
C17 C16 1.397(2) . ?
C17 H17 0.9300 . ?
C14 C15 1.368(3) . ?
C14 H14 0.9300 . ?
C22 C23 1.377(3) . ?
C22 C27 1.388(3) . ?
C8 C7 1.371(3) . ?
C8 C9 1.378(3) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9300 . ?
C6 C5 1.386(3) . ?
C6 H6 0.9300 . ?
C16 C15 1.403(3) . ?
C7 C12 1.378(3) . ?
C15 H15 0.9300 . ?
N3 O2 1.208(3) . ?
N3 C25 1.471(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C12 C11 1.380(3) . ?
C12 H12 0.9300 . ?
C25 C24 1.347(3) . ?
C25 C26 1.354(3) . ?
C5 C4 1.365(3) . ?
C5 H5 0.9300 . ?
C21 N2 1.136(3) . ?
C9 C10 1.362(3) . ?
C9 H9 0.9300 . ?
C27 C26 1.379(3) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C11 C10 1.356(4) . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C10 H10 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
C13 N1 C1 120.04(14) . . ?
C13 N1 C7 119.73(14) . . ?
C1 N1 C7 118.84(14) . . ?
C6 C1 C2 119.13(16) . . ?
C6 C1 N1 119.88(16) . . ?
C2 C1 N1 120.98(16) . . ?
C19 C20 C21 121.03(18) . . ?
C19 C20 C22 124.39(18) . . ?
C21 C20 C22 114.58(17) . . ?
C20 C19 C16 132.07(18) . . ?
C20 C19 H19 114.0 . . ?
C16 C19 H19 114.0 . . ?
C14 C13 C18 118.14(16) . . ?
C14 C13 N1 120.68(16) . . ?
C18 C13 N1 121.18(16) . . ?
C18 C17 C16 122.31(16) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C15 C14 C13 121.49(17) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C23 C22 C27 117.3(2) . . ?
C23 C22 C20 120.7(2) . . ?
C27 C22 C20 121.97(18) . . ?
C7 C8 C9 120.73(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C17 C18 C13 120.32(17) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C3 C2 C1 120.02(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C6 C5 119.93(19) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C17 C16 C15 116.56(16) . . ?
C17 C16 C19 117.64(16) . . ?
C15 C16 C19 125.78(17) . . ?
C8 C7 C12 118.64(17) . . ?
C8 C7 N1 120.88(15) . . ?
C12 C7 N1 120.48(17) . . ?
C14 C15 C16 121.18(18) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O2 N3 O1 123.6(3) . . ?
O2 N3 C25 118.7(3) . . ?
O1 N3 C25 117.7(3) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C7 C12 C11 119.8(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 N3 119.2(3) . . ?
C26 C25 N3 119.6(3) . . ?
C4 C5 C6 120.83(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N2 C21 C20 177.4(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C26 C27 C22 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C5 C4 C3 119.39(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?

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
C13 N1 C1 C6 149.09(17) . . . . ?
C7 N1 C1 C6 -44.4(2) . . . . ?
C13 N1 C1 C2 -31.8(2) . . . . ?
C7 N1 C1 C2 134.66(17) . . . . ?
C21 C20 C19 C16 -0.1(3) . . . . ?
C22 C20 C19 C16 179.97(18) . . . . ?
C1 N1 C13 C14 138.00(18) . . . . ?
C7 N1 C13 C14 -28.4(3) . . . . ?
C1 N1 C13 C18 -41.2(2) . . . . ?
C7 N1 C13 C18 152.39(17) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
N1 C13 C14 C15 -179.24(18) . . . . ?
C19 C20 C22 C23 -172.9(2) . . . . ?
C21 C20 C22 C23 7.2(3) . . . . ?
C19 C20 C22 C27 7.1(3) . . . . ?
C21 C20 C22 C27 -172.8(2) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C14 C13 C18 C17 -0.6(3) . . . . ?
N1 C13 C18 C17 178.62(17) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
N1 C1 C2 C3 -177.62(16) . . . . ?
C2 C1 C6 C5 -2.9(3) . . . . ?
N1 C1 C6 C5 176.15(16) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
C18 C17 C16 C19 178.13(17) . . . . ?
C20 C19 C16 C17 -178.51(19) . . . . ?
C20 C19 C16 C15 -0.6(3) . . . . ?
C9 C8 C7 C12 -0.2(3) . . . . ?
C9 C8 C7 N1 179.95(18) . . . . ?
C13 N1 C7 C8 129.33(19) . . . . ?
C1 N1 C7 C8 -37.2(2) . . . . ?
C13 N1 C7 C12 -50.5(2) . . . . ?
C1 N1 C7 C12 142.94(19) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C19 C16 C15 C14 -178.58(18) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
N1 C7 C12 C11 179.1(2) . . . . ?
O2 N3 C25 C24 -11.6(4) . . . . ?
O1 N3 C25 C24 166.7(3) . . . . ?
O2 N3 C25 C26 168.5(3) . . . . ?
O1 N3 C25 C26 -13.2(4) . . . . ?
C1 C6 C5 C4 2.2(3) . . . . ?
C19 C20 C21 N2 -167(7) . . . . ?
C22 C20 C21 N2 13(7) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C23 C22 C27 C26 1.0(3) . . . . ?
C20 C22 C27 C26 -178.9(2) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
N3 C25 C26 C27 179.2(2) . . . . ?
C22 C27 C26 C25 -0.2(4) . . . . ?
C27 C22 C23 C24 -1.0(4) . . . . ?
C20 C22 C23 C24 178.9(2) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C7 C12 C11 C10 1.4(4) . . . . ?
C26 C25 C24 C23 0.8(4) . . . . ?
N3 C25 C24 C23 -179.1(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C12 C11 C10 C9 -1.0(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1437376'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H23 N5 O4'
_chemical_formula_weight         589.59

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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   34.868(3)
_cell_length_b                   9.7729(9)
_cell_length_c                   29.980(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.721(3)
_cell_angle_gamma                90.00
_cell_volume                     8871.9(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            30908
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7833
_reflns_number_gt                3893
_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)+(0.1207P)²+1.9205P] 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         7833
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_restrained_S_all      0.772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.17093(7) 0.65235(19) 0.26985(7) 0.0689(6) Uani 1 1 d . . .
N4 N 0.0000 0.7196(3) 0.7500 0.0785(9) Uani 1 2 d S . .
C26 C 0.15070(8) 0.4828(2) 0.12985(9) 0.0647(6) Uani 1 1 d . . .
C13 C 0.17362(9) 0.5788(2) 0.31166(9) 0.0666(7) Uani 1 1 d . . .
C47 C -0.00390(9) 0.9777(3) 0.83766(10) 0.0763(7) Uani 1 1 d . . .
H47 H -0.0188 1.0586 0.8354 0.092 Uiso 1 1 calc R . .
C9 C 0.18252(9) 0.3616(3) 0.44015(10) 0.0754(7) Uani 1 1 d . . .
H9 H 0.1657 0.2820 0.4298 0.091 Uiso 1 1 calc R . .
C10 C 0.17972(9) 0.4416(2) 0.39786(9) 0.0701(7) Uani 1 1 d . . .
C44 C 0.02247(9) 1.0983(3) 0.94775(9) 0.0680(7) Uani 1 1 d . . .
C52 C 0.0000 0.5733(4) 0.7500 0.0742(10) Uani 1 2 d S . .
C11 C 0.15529(9) 0.3887(3) 0.34822(10) 0.0755(7) Uani 1 1 d . . .
H11 H 0.1408 0.3055 0.3436 0.091 Uiso 1 1 calc R . .
C25 C 0.17093(8) 0.4078(2) 0.17536(9) 0.0653(6) Uani 1 1 d . . .
H25 H 0.1801 0.3189 0.1747 0.078 Uiso 1 1 calc R . .
C2 C 0.20249(9) 0.1026(3) 0.59905(10) 0.0733(7) Uani 1 1 d . . .
C15 C 0.20068(10) 0.5674(3) 0.40279(10) 0.0793(8) Uani 1 1 d . . .
H15 H 0.2172 0.6062 0.4352 0.095 Uiso 1 1 calc R . .
C24 C 0.17780(8) 0.4609(2) 0.22114(9) 0.0668(7) Uani 1 1 d . . .
H24 H 0.1918 0.4081 0.2508 0.080 Uiso 1 1 calc R . .
C46 C 0.02662(9) 0.9256(3) 0.88605(9) 0.0689(7) Uani 1 1 d . . .
C14 C 0.19749(9) 0.6342(3) 0.36109(10) 0.0778(8) Uani 1 1 d . . .
H14 H 0.2115 0.7183 0.3656 0.093 Uiso 1 1 calc R . .
C48 C -0.01203(9) 0.9101(3) 0.79348(9) 0.0754(7) Uani 1 1 d . . .
H48 H -0.0325 0.9462 0.7618 0.090 Uiso 1 1 calc R . .
C28 C 0.14493(9) 0.4175(3) 0.08355(9) 0.0709(7) Uani 1 1 d . . .
H28 H 0.1586 0.3325 0.0891 0.085 Uiso 1 1 calc R . .
C32 C 0.12103(9) 0.3723(3) -0.00857(10) 0.0705(7) Uani 1 1 d . . .
C23 C 0.16414(8) 0.5922(2) 0.22356(9) 0.0618(6) Uani 1 1 d . . .
C5 C 0.20350(8) 0.2833(3) 0.52868(9) 0.0665(6) Uani 1 1 d . . .
O3 O 0.08171(8) 0.1220(3) -0.16890(9) 0.1263(9) Uani 1 1 d . . .
C49 C 0.00957(9) 0.7897(3) 0.79528(9) 0.0698(7) Uani 1 1 d . . .
C17 C 0.17485(9) 0.7984(2) 0.27449(9) 0.0648(6) Uani 1 1 d . . .
C12 C 0.15182(9) 0.4549(3) 0.30597(10) 0.0736(7) Uani 1 1 d . . .
H12 H 0.1349 0.4170 0.2735 0.088 Uiso 1 1 calc R . .
C51 C 0.04798(9) 0.8043(3) 0.88699(9) 0.0788(8) Uani 1 1 d . . .
H51 H 0.0685 0.7677 0.9186 0.095 Uiso 1 1 calc R . .
C29 C 0.12353(9) 0.4566(3) 0.03389(9) 0.0703(7) Uani 1 1 d . . .
C50 C 0.03988(9) 0.7370(3) 0.84307(9) 0.0787(7) Uani 1 1 d . . .
H50 H 0.0547 0.6559 0.8452 0.094 Uiso 1 1 calc R . .
C27 C 0.13775(10) 0.6151(3) 0.13330(10) 0.0847(8) Uani 1 1 d . . .
H27 H 0.1244 0.6690 0.1039 0.102 Uiso 1 1 calc R . .
C7 C 0.20471(8) 0.3798(2) 0.49156(10) 0.0668(7) Uani 1 1 d . . .
C35 C 0.11442(10) 0.2021(3) -0.08544(10) 0.0821(8) Uani 1 1 d . . .
C8 C 0.23263(10) 0.4967(3) 0.51470(11) 0.0787(8) Uani 1 1 d . . .
C30 C 0.09989(11) 0.5823(4) 0.01884(10) 0.0876(9) Uani 1 1 d . . .
C45 C 0.03738(9) 0.9871(3) 0.93544(10) 0.0750(7) Uani 1 1 d . . .
H45 H 0.0587 0.9393 0.9637 0.090 Uiso 1 1 calc R . .
C22 C 0.14398(9) 0.6687(3) 0.17856(10) 0.0816(8) Uani 1 1 d . . .
H22 H 0.1346 0.7573 0.1792 0.098 Uiso 1 1 calc R . .
C38 C 0.06157(11) 1.2347(4) 1.09873(11) 0.0858(9) Uani 1 1 d . . .
N7 N 0.20330(9) 0.0034(3) 0.63593(11) 0.0959(8) Uani 1 1 d . . .
C41 C 0.03693(9) 1.1449(3) 1.00093(10) 0.0719(7) Uani 1 1 d . . .
C16 C 0.21035(10) 0.8630(3) 0.27596(10) 0.0795(8) Uani 1 1 d . . .
H16 H 0.2320 0.8121 0.2740 0.095 Uiso 1 1 calc R . .
C33 C 0.08688(10) 0.3862(3) -0.05879(10) 0.0835(8) Uani 1 1 d . . .
H33 H 0.0660 0.4548 -0.0666 0.100 Uiso 1 1 calc R . .
N8 N 0.10973(10) 0.1020(4) -0.12476(11) 0.0989(8) Uani 1 1 d . . .
C40 C 0.06470(10) 1.0682(3) 1.04365(10) 0.0914(9) Uani 1 1 d . . .
H40 H 0.0753 0.9847 1.0394 0.110 Uiso 1 1 calc R . .
C42 C 0.02210(11) 1.2670(3) 1.00948(12) 0.0982(9) Uani 1 1 d . . .
H42 H 0.0032 1.3208 0.9815 0.118 Uiso 1 1 calc R . .
C1 C 0.22713(11) 0.2156(3) 0.61551(11) 0.1013(10) Uani 1 1 d . . .
H1 H 0.2438 0.2335 0.6505 0.122 Uiso 1 1 calc R . .
C18 C 0.14307(10) 0.8729(3) 0.27771(11) 0.0817(8) Uani 1 1 d . . .
H18 H 0.1190 0.8287 0.2766 0.098 Uiso 1 1 calc R . .
O4 O 0.13362(10) 0.0009(3) -0.11109(10) 0.1292(9) Uani 1 1 d . . .
O6 O 0.09770(11) 1.2103(3) 1.18716(10) 0.1467(11) Uani 1 1 d . . .
N6 N 0.07417(11) 1.2827(4) 1.15138(12) 0.1070(10) Uani 1 1 d . . .
C31 C 0.15309(10) 0.2765(3) 0.00091(10) 0.0889(9) Uani 1 1 d . . .
H31 H 0.1774 0.2696 0.0337 0.107 Uiso 1 1 calc R . .
C43 C -0.01007(11) 1.1836(4) 0.90862(12) 0.0929(9) Uani 1 1 d . . .
C21 C 0.21387(11) 1.0044(3) 0.28039(12) 0.0933(9) Uani 1 1 d . . .
H21 H 0.2378 1.0487 0.2812 0.112 Uiso 1 1 calc R . .
O1 O 0.18328(12) -0.0993(3) 0.62099(10) 0.1717(14) Uani 1 1 d . . .
C3 C 0.17732(12) 0.0772(3) 0.54855(12) 0.1149(12) Uani 1 1 d . . .
H3 H 0.1595 -0.0003 0.5374 0.138 Uiso 1 1 calc R . .
C34 C 0.08306(10) 0.3008(3) -0.09740(10) 0.0895(9) Uani 1 1 d . . .
H34 H 0.0597 0.3103 -0.1308 0.107 Uiso 1 1 calc R . .
O2 O 0.22581(10) 0.0249(3) 0.68067(10) 0.1508(11) Uani 1 1 d . . .
C53 C -0.02380(11) 0.5021(3) 0.76773(11) 0.0935(9) Uani 1 1 d . . .
H53 H -0.0401 0.5490 0.7797 0.112 Uiso 1 1 calc R . .
C6 C 0.22771(11) 0.3054(3) 0.58053(11) 0.0970(10) Uani 1 1 d . . .
H6 H 0.2451 0.3836 0.5925 0.116 Uiso 1 1 calc R . .
C39 C 0.07702(11) 1.1139(4) 1.09278(11) 0.0963(10) Uani 1 1 d . . .
H39 H 0.0958 1.0616 1.1213 0.116 Uiso 1 1 calc R . .
C20 C 0.18218(12) 1.0780(3) 0.28358(12) 0.0935(9) Uani 1 1 d . . .
H20 H 0.1845 1.1728 0.2865 0.112 Uiso 1 1 calc R . .
C4 C 0.17806(12) 0.1665(4) 0.51347(11) 0.1121(12) Uani 1 1 d . . .
H4 H 0.1609 0.1475 0.4786 0.134 Uiso 1 1 calc R . .
C37 C 0.03438(12) 1.3124(4) 1.05855(13) 0.1062(10) Uani 1 1 d . . .
H37 H 0.0240 1.3954 1.0635 0.127 Uiso 1 1 calc R . .
C19 C 0.14666(11) 1.0133(3) 0.28256(12) 0.0948(9) Uani 1 1 d . . .
H19 H 0.1252 1.0640 0.2851 0.114 Uiso 1 1 calc R . .
C36 C 0.14995(10) 0.1905(3) -0.03723(11) 0.0944(9) Uani 1 1 d . . .
H36 H 0.1717 0.1257 -0.0302 0.113 Uiso 1 1 calc R . .
N3 N 0.08122(11) 0.6827(4) 0.00655(10) 0.1326(12) Uani 1 1 d . . .
O5 O 0.06040(11) 1.3925(4) 1.15525(11) 0.1572(12) Uani 1 1 d . . .
C54 C -0.02345(14) 0.3604(4) 0.76767(13) 0.1203(14) Uani 1 1 d . . .
H54 H -0.0394 0.3124 0.7798 0.144 Uiso 1 1 calc R . .
N2 N 0.25482(10) 0.5877(3) 0.53570(11) 0.1100(9) Uani 1 1 d . . .
N5 N -0.03588(12) 1.2536(4) 0.87846(12) 0.1477(14) Uani 1 1 d . . .
C55 C 0.0000 0.2911(6) 0.7500 0.135(2) Uani 1 2 d S . .
H55 H 0.0000 0.1959 0.7500 0.162 Uiso 1 2 calc SR . .


_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 C13 1.407(3) . ?
N1 C23 1.415(3) . ?
N1 C17 1.434(3) . ?
N4 C49 1.405(3) . ?
N4 C49 1.405(3) 2_556 ?
N4 C52 1.430(4) . ?
C26 C25 1.393(3) . ?
C26 C27 1.390(3) . ?
C26 C28 1.449(3) . ?
C13 C12 1.395(3) . ?
C13 C14 1.399(3) . ?
C47 C46 1.402(4) . ?
C47 C48 1.378(3) . ?
C9 C7 1.350(3) . ?
C9 C10 1.451(3) . ?
C10 C15 1.400(3) . ?
C10 C11 1.397(3) . ?
C44 C45 1.333(3) . ?
C44 C43 1.428(4) . ?
C44 C41 1.486(3) . ?
C52 C53 1.376(3) . ?
C52 C53 1.376(3) 2_556 ?
C11 C12 1.373(3) . ?
C25 C24 1.373(3) . ?
C2 C1 1.334(4) . ?
C2 C3 1.344(4) . ?
C2 N7 1.460(3) . ?
C15 C14 1.365(3) . ?
C24 C23 1.383(3) . ?
C46 C51 1.393(3) . ?
C46 C45 1.464(3) . ?
C48 C49 1.384(3) . ?
C28 C29 1.349(3) . ?
C32 C31 1.376(4) . ?
C32 C33 1.387(4) . ?
C32 C29 1.482(4) . ?
C23 C22 1.390(3) . ?
C5 C6 1.369(4) . ?
C5 C4 1.377(4) . ?
C5 C7 1.476(3) . ?
O3 N8 1.209(3) . ?
C49 C50 1.390(3) . ?
C17 C18 1.369(3) . ?
C17 C16 1.370(3) . ?
C51 C50 1.370(3) . ?
C29 C30 1.422(4) . ?
C27 C22 1.367(3) . ?
C7 C8 1.437(4) . ?
C35 C36 1.364(4) . ?
C35 C34 1.366(4) . ?
C35 N8 1.477(4) . ?
C8 N2 1.141(3) . ?
C30 N3 1.133(4) . ?
C38 C37 1.340(4) . ?
C38 C39 1.346(4) . ?
C38 N6 1.489(4) . ?
N7 O2 1.190(3) . ?
N7 O1 1.177(3) . ?
C41 C42 1.374(4) . ?
C41 C40 1.382(4) . ?
C16 C21 1.389(4) . ?
C33 C34 1.378(4) . ?
N8 O4 1.225(3) . ?
C40 C39 1.388(4) . ?
C42 C37 1.386(4) . ?
C1 C6 1.376(4) . ?
C18 C19 1.379(4) . ?
O6 N6 1.205(4) . ?
N6 O5 1.205(4) . ?
C31 C36 1.379(4) . ?
C43 N5 1.135(4) . ?
C21 C20 1.361(4) . ?
C3 C4 1.377(4) . ?
C53 C54 1.385(4) . ?
C20 C19 1.378(4) . ?
C54 C55 1.355(4) . ?
C55 C54 1.355(5) 2_556 ?

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
C13 N1 C23 124.51(19) . . ?
C13 N1 C17 117.44(18) . . ?
C23 N1 C17 118.05(19) . . ?
C49 N4 C49 121.7(3) . 2_556 ?
C49 N4 C52 119.15(15) . . ?
C49 N4 C52 119.15(15) 2_556 . ?
C25 C26 C27 116.2(2) . . ?
C25 C26 C28 118.0(2) . . ?
C27 C26 C28 125.8(2) . . ?
C12 C13 C14 117.9(2) . . ?
C12 C13 N1 122.9(2) . . ?
C14 C13 N1 119.2(2) . . ?
C46 C47 C48 120.6(3) . . ?
C7 C9 C10 132.7(3) . . ?
C15 C10 C11 116.6(2) . . ?
C15 C10 C9 125.1(2) . . ?
C11 C10 C9 118.2(2) . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 C41 125.2(3) . . ?
C43 C44 C41 114.3(2) . . ?
C53 C52 C53 119.2(4) . 2_556 ?
C53 C52 N4 120.4(2) . . ?
C53 C52 N4 120.4(2) 2_556 . ?
C12 C11 C10 122.5(2) . . ?
C24 C25 C26 122.2(2) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 N7 120.1(3) . . ?
C3 C2 N7 119.2(3) . . ?
C14 C15 C10 121.5(2) . . ?
C25 C24 C23 120.6(2) . . ?
C47 C46 C51 117.0(2) . . ?
C47 C46 C45 125.5(2) . . ?
C51 C46 C45 117.5(2) . . ?
C15 C14 C13 121.3(2) . . ?
C47 C48 C49 121.4(2) . . ?
C29 C28 C26 132.1(3) . . ?
C31 C32 C33 117.6(3) . . ?
C31 C32 C29 120.3(2) . . ?
C33 C32 C29 122.1(3) . . ?
C22 C23 C24 118.0(2) . . ?
C22 C23 N1 119.1(2) . . ?
C24 C23 N1 122.9(2) . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 C7 121.5(2) . . ?
C4 C5 C7 122.3(2) . . ?
C50 C49 C48 118.4(2) . . ?
C50 C49 N4 120.7(2) . . ?
C48 C49 N4 120.8(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 N1 119.6(2) . . ?
C16 C17 N1 120.2(2) . . ?
C11 C12 C13 120.2(2) . . ?
C50 C51 C46 122.4(2) . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 C32 123.7(3) . . ?
C30 C29 C32 115.5(2) . . ?
C49 C50 C51 120.1(3) . . ?
C22 C27 C26 122.1(2) . . ?
C9 C7 C8 121.6(2) . . ?
C9 C7 C5 124.2(2) . . ?
C8 C7 C5 114.2(2) . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 N8 118.3(3) . . ?
C34 C35 N8 120.1(3) . . ?
N2 C8 C7 175.9(3) . . ?
N3 C30 C29 179.3(4) . . ?
C44 C45 C46 132.4(3) . . ?
C27 C22 C23 120.8(2) . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 N6 118.7(3) . . ?
C39 C38 N6 119.3(3) . . ?
O2 N7 O1 121.0(3) . . ?
O2 N7 C2 119.4(3) . . ?
O1 N7 C2 119.5(3) . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 C44 120.5(3) . . ?
C40 C41 C44 122.5(3) . . ?
C17 C16 C21 119.8(3) . . ?
C32 C33 C34 121.7(3) . . ?
O3 N8 O4 122.9(3) . . ?
O3 N8 C35 118.4(3) . . ?
O4 N8 C35 118.7(3) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C42 C37 122.0(3) . . ?
C2 C1 C6 119.7(3) . . ?
C17 C18 C19 120.1(3) . . ?
O6 N6 O5 124.4(3) . . ?
O6 N6 C38 118.1(4) . . ?
O5 N6 C38 117.4(4) . . ?
C32 C31 C36 121.4(3) . . ?
N5 C43 C44 178.3(3) . . ?
C20 C21 C16 119.8(3) . . ?
C2 C3 C4 119.6(3) . . ?
C33 C34 C35 118.4(3) . . ?
C52 C53 C54 119.9(3) . . ?
C5 C6 C1 122.1(3) . . ?
C38 C39 C40 119.3(3) . . ?
C19 C20 C21 120.5(3) . . ?
C5 C4 C3 121.7(3) . . ?
C38 C37 C42 118.8(3) . . ?
C20 C19 C18 119.5(3) . . ?
C35 C36 C31 119.0(3) . . ?
C55 C54 C53 120.5(4) . . ?
C54 C55 C54 120.1(5) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.033
