# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_babu1
_database_code_depnum_ccdc_archive 'CCDC 708246'
_audit_update_record             
;
2008-11-06 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N3 O2'
_chemical_formula_weight         443.49

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.074(2)
_cell_length_b                   9.8727(4)
_cell_length_c                   17.1493(8)
_cell_angle_alpha                81.198(2)
_cell_angle_beta                 89.999(8)
_cell_angle_gamma                69.007(18)
_cell_volume                     1103.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2897
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      23.0

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   'SADABS(Bruker, 1999)'

_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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9227
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         24.74
_reflns_number_total             5725
_reflns_number_gt                4576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0646P)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     SHELXL
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.0(15)
_refine_ls_number_reflns         5725
_refine_ls_number_parameters     622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
C1 C 0.8956(7) 0.5599(5) 0.8298(3) 0.0747(12) Uani 1 1 d . . .
C2 C 0.7980(6) 0.7190(4) 0.8249(2) 0.0569(10) Uani 1 1 d . . .
C3 C 0.7735(8) 0.8111(5) 0.7534(3) 0.0845(13) Uani 1 1 d . . .
H3 H 0.8196 0.7708 0.7083 0.101 Uiso 1 1 calc R . .
C4 C 0.6834(10) 0.9595(6) 0.7476(3) 0.1047(18) Uani 1 1 d . . .
H4 H 0.6687 1.0204 0.6992 0.126 Uiso 1 1 calc R . .
C5 C 0.6151(8) 1.0172(5) 0.8138(3) 0.0856(14) Uani 1 1 d . . .
H5 H 0.5534 1.1188 0.8097 0.103 Uiso 1 1 calc R . .
C6 C 0.6337(6) 0.9315(4) 0.8862(2) 0.0621(10) Uani 1 1 d . . .
H6 H 0.5845 0.9735 0.9305 0.075 Uiso 1 1 calc R . .
C7 C 0.7275(5) 0.7809(4) 0.8917(2) 0.0490(9) Uani 1 1 d . . .
C8 C 0.7058(6) 0.7409(3) 1.0325(2) 0.0501(8) Uani 1 1 d . . .
H8A H 0.5599 0.7893 1.0328 0.060 Uiso 1 1 calc R . .
H8B H 0.7681 0.8124 1.0375 0.060 Uiso 1 1 calc R . .
C9 C 0.7798(5) 0.6161(3) 1.09981(19) 0.0446(8) Uani 1 1 d . . .
C10 C 0.9316(5) 0.4845(4) 1.0921(2) 0.0531(9) Uani 1 1 d . . .
H10 H 0.9881 0.4718 1.0435 0.064 Uiso 1 1 calc R . .
C11 C 1.0000(5) 0.3719(4) 1.1555(2) 0.0529(9) Uani 1 1 d . . .
H11 H 1.1021 0.2843 1.1490 0.064 Uiso 1 1 calc R . .
C12 C 0.9202(5) 0.3864(3) 1.2287(2) 0.0444(8) Uani 1 1 d . . .
C13 C 0.7683(5) 0.5167(3) 1.2366(2) 0.0492(8) Uani 1 1 d . . .
H13 H 0.7127 0.5292 1.2854 0.059 Uiso 1 1 calc R . .
C14 C 0.6973(5) 0.6298(3) 1.1726(2) 0.0497(8) Uani 1 1 d . . .
H14 H 0.5923 0.7162 1.1788 0.060 Uiso 1 1 calc R . .
C15 C 0.9942(5) 0.2619(4) 1.2955(2) 0.0476(9) Uani 1 1 d . . .
C16 C 1.0457(5) 0.1180(4) 1.2828(2) 0.0495(9) Uani 1 1 d . . .
H16 H 1.0354 0.0987 1.2318 0.059 Uiso 1 1 calc R . .
C17 C 1.1122(5) 0.0031(4) 1.3456(2) 0.0462(8) Uani 1 1 d . . .
C18 C 1.1643(5) -0.1515(4) 1.3328(2) 0.0487(9) Uani 1 1 d . . .
C19 C 1.1823(6) -0.3088(4) 1.2456(2) 0.0696(12) Uani 1 1 d . . .
H19 H 1.1659 -0.3236 1.1941 0.084 Uiso 1 1 calc R . .
C20 C 1.2463(6) -0.4288(4) 1.3040(3) 0.0697(11) Uani 1 1 d . . .
H20 H 1.2723 -0.5226 1.2925 0.084 Uiso 1 1 calc R . .
C21 C 1.2710(7) -0.4083(4) 1.3788(3) 0.0774(13) Uani 1 1 d . . .
H21 H 1.3154 -0.4881 1.4197 0.093 Uiso 1 1 calc R . .
C22 C 1.2297(6) -0.2680(4) 1.3938(2) 0.0685(11) Uani 1 1 d . . .
H22 H 1.2459 -0.2521 1.4451 0.082 Uiso 1 1 calc R . .
C23 C 1.0814(5) 0.1633(4) 1.4328(2) 0.0477(9) Uani 1 1 d . . .
C24 C 1.0126(5) 0.2828(4) 1.3728(2) 0.0493(9) Uani 1 1 d . . .
H24 H 0.9786 0.3775 1.3842 0.059 Uiso 1 1 calc R . .
C25 C 1.1027(5) 0.1836(4) 1.5158(2) 0.0532(9) Uani 1 1 d . . .
C26 C 1.1561(8) 0.0678(5) 1.5769(2) 0.0853(14) Uani 1 1 d . . .
H26 H 1.1788 -0.0268 1.5674 0.102 Uiso 1 1 calc R . .
C27 C 1.1758(9) 0.0933(5) 1.6520(3) 0.1057(19) Uani 1 1 d . . .
H27 H 1.2138 0.0154 1.6940 0.127 Uiso 1 1 calc R . .
C28 C 1.1403(7) 0.2313(5) 1.6654(2) 0.0860(14) Uani 1 1 d . . .
H28 H 1.1521 0.2510 1.7161 0.103 Uiso 1 1 calc R . .
C29 C 1.0872(8) 0.3390(5) 1.6023(3) 0.0860(14) Uani 1 1 d . . .
H29 H 1.0620 0.4343 1.6112 0.103 Uiso 1 1 calc R . .
C30 C 0.5928(7) 0.1652(5) 0.4477(3) 0.0763(12) Uani 1 1 d . . .
C31 C 0.6558(6) 0.0052(4) 0.4528(2) 0.0572(10) Uani 1 1 d . . .
C32 C 0.7222(7) -0.0871(5) 0.5240(3) 0.0852(14) Uani 1 1 d . . .
H32 H 0.7288 -0.0475 0.5693 0.102 Uiso 1 1 calc R . .
C33 C 0.7784(9) -0.2357(6) 0.5292(3) 0.1025(17) Uani 1 1 d . . .
H33 H 0.8230 -0.2962 0.5778 0.123 Uiso 1 1 calc R . .
C34 C 0.7696(8) -0.2962(5) 0.4636(3) 0.0849(14) Uani 1 1 d . . .
H34 H 0.8082 -0.3976 0.4675 0.102 Uiso 1 1 calc R . .
C35 C 0.7037(6) -0.2071(4) 0.3918(2) 0.0630(10) Uani 1 1 d . . .
H35 H 0.6983 -0.2481 0.3469 0.076 Uiso 1 1 calc R . .
C36 C 0.6457(5) -0.0573(4) 0.3861(2) 0.0499(9) Uani 1 1 d . . .
C37 C 0.5857(5) -0.0170(4) 0.2454(2) 0.0511(9) Uani 1 1 d . . .
H37A H 0.4890 -0.0661 0.2450 0.061 Uiso 1 1 calc R . .
H37B H 0.7199 -0.0879 0.2405 0.061 Uiso 1 1 calc R . .
C38 C 0.5339(5) 0.1081(3) 0.1781(2) 0.0443(8) Uani 1 1 d . . .
C39 C 0.4650(5) 0.0943(3) 0.10543(19) 0.0494(8) Uani 1 1 d . . .
H39 H 0.4466 0.0077 0.0995 0.059 Uiso 1 1 calc R . .
C40 C 0.4228(5) 0.2064(3) 0.0413(2) 0.0504(8) Uani 1 1 d . . .
H40 H 0.3793 0.1938 -0.0073 0.061 Uiso 1 1 calc R . .
C41 C 0.4452(5) 0.3374(3) 0.0493(2) 0.0447(8) Uani 1 1 d . . .
C42 C 0.5102(5) 0.3518(4) 0.1224(2) 0.0536(9) Uani 1 1 d . . .
H42 H 0.5242 0.4395 0.1291 0.064 Uiso 1 1 calc R . .
C43 C 0.5547(5) 0.2391(4) 0.1855(2) 0.0513(9) Uani 1 1 d . . .
H43 H 0.5994 0.2515 0.2340 0.062 Uiso 1 1 calc R . .
C44 C 0.3948(5) 0.4621(3) -0.0179(2) 0.0459(9) Uani 1 1 d . . .
C45 C 0.4341(5) 0.4412(4) -0.0947(2) 0.0484(9) Uani 1 1 d . . .
H45 H 0.4952 0.3465 -0.1060 0.058 Uiso 1 1 calc R . .
C46 C 0.3833(5) 0.5603(4) -0.1552(2) 0.0490(9) Uani 1 1 d . . .
C47 C 0.4246(5) 0.5407(4) -0.2381(2) 0.0526(9) Uani 1 1 d . . .
C48 C 0.3629(8) 0.6557(5) -0.2987(2) 0.0836(14) Uani 1 1 d . . .
H48 H 0.2913 0.7502 -0.2889 0.100 Uiso 1 1 calc R . .
C49 C 0.4069(9) 0.6314(5) -0.3743(3) 0.1046(18) Uani 1 1 d . . .
H49 H 0.3664 0.7094 -0.4162 0.126 Uiso 1 1 calc R . .
C50 C 0.5095(8) 0.4932(5) -0.3874(2) 0.0863(14) Uani 1 1 d . . .
H50 H 0.5411 0.4740 -0.4382 0.104 Uiso 1 1 calc R . .
C51 C 0.5649(8) 0.3839(5) -0.3246(2) 0.0867(14) Uani 1 1 d . . .
H51 H 0.6346 0.2887 -0.3338 0.104 Uiso 1 1 calc R . .
C52 C 0.2538(5) 0.7207(4) -0.0675(2) 0.0453(8) Uani 1 1 d . . .
C53 C 0.3020(5) 0.6061(4) -0.0051(2) 0.0483(9) Uani 1 1 d . . .
H53 H 0.2723 0.6253 0.0458 0.058 Uiso 1 1 calc R . .
C54 C 0.1507(5) 0.8754(4) -0.0551(2) 0.0487(9) Uani 1 1 d . . .
C55 C 0.0989(6) 0.9921(4) -0.1161(2) 0.0665(11) Uani 1 1 d . . .
H55 H 0.1311 0.9761 -0.1673 0.080 Uiso 1 1 calc R . .
C56 C -0.0005(7) 1.1325(4) -0.1014(3) 0.0792(13) Uani 1 1 d . . .
H56 H -0.0360 1.2122 -0.1423 0.095 Uiso 1 1 calc R . .
C57 C -0.0463(6) 1.1533(4) -0.0258(3) 0.0693(11) Uani 1 1 d . . .
H57 H -0.1141 1.2470 -0.0141 0.083 Uiso 1 1 calc R . .
C58 C 0.0104(6) 1.0325(4) 0.0320(3) 0.0713(12) Uani 1 1 d . . .
H58 H -0.0218 1.0468 0.0834 0.086 Uiso 1 1 calc R . .
O1 O 0.9613(6) 0.4996(4) 0.7743(2) 0.1127(12) Uani 1 1 d . . .
O2 O 0.7571(4) 0.6850(2) 0.96069(15) 0.0611(7) Uani 1 1 d . . .
O3 O 0.5982(6) 0.2251(4) 0.5035(2) 0.1128(12) Uani 1 1 d . . .
O4 O 0.5801(4) 0.0390(2) 0.31737(15) 0.0617(7) Uani 1 1 d . . .
N1 N 1.1419(5) -0.1706(3) 1.25829(18) 0.0634(8) Uani 1 1 d . . .
N2 N 1.1317(4) 0.0245(3) 1.42005(17) 0.0498(7) Uani 1 1 d . . .
N3 N 1.0679(5) 0.3197(3) 1.52814(19) 0.0719(9) Uani 1 1 d . . .
N4 N 0.5259(6) 0.4038(3) -0.25027(19) 0.0723(9) Uani 1 1 d . . .
N5 N 0.2938(4) 0.6999(3) -0.14224(17) 0.0488(7) Uani 1 1 d . . .
N6 N 0.1094(5) 0.8947(3) 0.01954(18) 0.0627(8) Uani 1 1 d . . .
H1A H 0.914(4) 0.489(3) 0.8819(19) 0.031(7) Uiso 1 1 d . . .
H2A H 0.547(4) 0.243(3) 0.3957(18) 0.031(8) Uiso 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
C1 O1 1.204(5) . ?
C1 C2 1.461(6) . ?
C1 H1A 1.03(3) . ?
C2 C3 1.381(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.360(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 O2 1.362(4) . ?
C8 O2 1.420(4) . ?
C8 C9 1.493(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(4) . ?
C9 C14 1.383(4) . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 C15 1.485(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C24 1.384(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.341(4) . ?
C17 C18 1.488(5) . ?
C18 N1 1.337(4) . ?
C18 C22 1.372(5) . ?
C19 N1 1.342(4) . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.350(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N2 1.340(4) . ?
C23 C24 1.381(5) . ?
C23 C25 1.483(5) . ?
C24 H24 0.9300 . ?
C25 N3 1.327(5) . ?
C25 C26 1.367(5) . ?
C26 C27 1.366(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.350(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.343(6) . ?
C28 H28 0.9300 . ?
C29 N3 1.328(5) . ?
C29 H29 0.9300 . ?
C30 O3 1.207(5) . ?
C30 C31 1.468(6) . ?
C30 H2A 1.05(3) . ?
C31 C32 1.377(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.363(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 O4 1.360(4) . ?
C37 O4 1.422(4) . ?
C37 C38 1.494(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.377(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(5) . ?
C41 C44 1.491(4) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.378(4) . ?
C44 C53 1.388(5) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9300 . ?
C46 N5 1.349(4) . ?
C46 C47 1.478(5) . ?
C47 N4 1.333(5) . ?
C47 C48 1.357(5) . ?
C48 C49 1.370(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.350(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.348(6) . ?
C50 H50 0.9300 . ?
C51 N4 1.334(5) . ?
C51 H51 0.9300 . ?
C52 N5 1.342(4) . ?
C52 C53 1.377(5) . ?
C52 C54 1.487(5) . ?
C53 H53 0.9300 . ?
C54 N6 1.339(4) . ?
C54 C55 1.373(5) . ?
C55 C56 1.374(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.363(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.365(5) . ?
C57 H57 0.9300 . ?
C58 N6 1.339(4) . ?
C58 H58 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
O1 C1 C2 124.3(5) . . ?
O1 C1 H1A 113.6(17) . . ?
C2 C1 H1A 122.2(17) . . ?
C3 C2 C7 118.6(4) . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 121.0(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 118.4(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
O2 C7 C6 123.5(3) . . ?
O2 C7 C2 116.1(3) . . ?
C6 C7 C2 120.4(3) . . ?
O2 C8 C9 108.7(3) . . ?
O2 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 C8 121.8(3) . . ?
C14 C9 C8 120.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C15 121.7(3) . . ?
C11 C12 C15 120.2(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 121.2(3) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C24 C15 C16 116.9(3) . . ?
C24 C15 C12 122.4(3) . . ?
C16 C15 C12 120.7(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 C16 122.4(3) . . ?
N2 C17 C18 117.0(3) . . ?
C16 C17 C18 120.6(3) . . ?
N1 C18 C22 121.7(3) . . ?
N1 C18 C17 116.1(3) . . ?
C22 C18 C17 122.1(3) . . ?
N1 C19 C20 123.6(4) . . ?
N1 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C18 C22 C21 119.6(4) . . ?
C18 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N2 C23 C24 122.7(3) . . ?
N2 C23 C25 116.5(3) . . ?
C24 C23 C25 120.8(3) . . ?
C23 C24 C15 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C15 C24 H24 120.0 . . ?
N3 C25 C26 121.5(4) . . ?
N3 C25 C23 116.8(3) . . ?
C26 C25 C23 121.7(3) . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 117.2(4) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
N3 C29 C28 125.0(4) . . ?
N3 C29 H29 117.5 . . ?
C28 C29 H29 117.5 . . ?
O3 C30 C31 123.8(5) . . ?
O3 C30 H2A 110.3(16) . . ?
C31 C30 H2A 125.7(16) . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 C30 120.9(4) . . ?
C36 C31 C30 121.0(4) . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
O4 C36 C35 124.0(3) . . ?
O4 C36 C31 115.6(3) . . ?
C35 C36 C31 120.4(3) . . ?
O4 C37 C38 108.7(3) . . ?
O4 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C43 C38 C39 117.9(3) . . ?
C43 C38 C37 121.9(3) . . ?
C39 C38 C37 120.2(3) . . ?
C38 C39 C40 121.5(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 118.2(3) . . ?
C42 C41 C44 120.3(3) . . ?
C40 C41 C44 121.5(3) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C45 C44 C53 117.0(3) . . ?
C45 C44 C41 122.5(3) . . ?
C53 C44 C41 120.5(3) . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N5 C46 C45 122.2(3) . . ?
N5 C46 C47 116.4(3) . . ?
C45 C46 C47 121.4(3) . . ?
N4 C47 C48 121.6(4) . . ?
N4 C47 C46 116.4(3) . . ?
C48 C47 C46 122.0(3) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 118.0(4) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
N4 C51 C50 124.1(4) . . ?
N4 C51 H51 118.0 . . ?
C50 C51 H51 118.0 . . ?
N5 C52 C53 122.5(3) . . ?
N5 C52 C54 116.5(3) . . ?
C53 C52 C54 120.9(3) . . ?
C52 C53 C44 120.3(3) . . ?
C52 C53 H53 119.9 . . ?
C44 C53 H53 119.9 . . ?
N6 C54 C55 121.6(3) . . ?
N6 C54 C52 116.0(3) . . ?
C55 C54 C52 122.4(3) . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 117.9(4) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
N6 C58 C57 124.3(4) . . ?
N6 C58 H58 117.8 . . ?
C57 C58 H58 117.8 . . ?
C7 O2 C8 119.2(2) . . ?
C36 O4 C37 119.0(3) . . ?
C18 N1 C19 117.2(3) . . ?
C23 N2 C17 117.7(3) . . ?
C25 N3 C29 117.2(3) . . ?
C47 N4 C51 117.3(3) . . ?
C52 N5 C46 117.6(3) . . ?
C54 N6 C58 117.2(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 0.8(7) . . . . ?
O1 C1 C2 C7 -179.4(4) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 O2 179.1(3) . . . . ?
C5 C6 C7 C2 -0.9(6) . . . . ?
C3 C2 C7 O2 -179.5(3) . . . . ?
C1 C2 C7 O2 0.7(5) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
O2 C8 C9 C10 20.8(4) . . . . ?
O2 C8 C9 C14 -159.4(3) . . . . ?
C14 C9 C10 C11 -1.1(5) . . . . ?
C8 C9 C10 C11 178.7(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C15 178.8(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C15 C12 C13 C14 -178.0(3) . . . . ?
C10 C9 C14 C13 1.8(5) . . . . ?
C8 C9 C14 C13 -178.0(3) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C13 C12 C15 C24 -37.4(4) . . . . ?
C11 C12 C15 C24 144.4(3) . . . . ?
C13 C12 C15 C16 141.7(3) . . . . ?
C11 C12 C15 C16 -36.5(5) . . . . ?
C24 C15 C16 C17 -0.1(5) . . . . ?
C12 C15 C16 C17 -179.3(3) . . . . ?
C15 C16 C17 N2 -0.6(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
N2 C17 C18 N1 179.3(3) . . . . ?
C16 C17 C18 N1 -0.2(4) . . . . ?
N2 C17 C18 C22 -0.1(5) . . . . ?
C16 C17 C18 C22 -179.6(3) . . . . ?
N1 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
N1 C18 C22 C21 -0.9(6) . . . . ?
C17 C18 C22 C21 178.4(3) . . . . ?
C20 C21 C22 C18 0.0(6) . . . . ?
N2 C23 C24 C15 -0.3(5) . . . . ?
C25 C23 C24 C15 179.8(3) . . . . ?
C16 C15 C24 C23 0.6(5) . . . . ?
C12 C15 C24 C23 179.7(3) . . . . ?
N2 C23 C25 N3 175.1(3) . . . . ?
C24 C23 C25 N3 -5.1(5) . . . . ?
N2 C23 C25 C26 -4.8(5) . . . . ?
C24 C23 C25 C26 175.1(4) . . . . ?
N3 C25 C26 C27 -0.6(7) . . . . ?
C23 C25 C26 C27 179.2(4) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 N3 -0.3(8) . . . . ?
O3 C30 C31 C32 1.4(6) . . . . ?
O3 C30 C31 C36 179.9(4) . . . . ?
C36 C31 C32 C33 0.6(6) . . . . ?
C30 C31 C32 C33 179.1(4) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 O4 179.5(3) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C32 C31 C36 O4 -179.7(3) . . . . ?
C30 C31 C36 O4 1.8(5) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
C30 C31 C36 C35 -179.5(3) . . . . ?
O4 C37 C38 C43 21.6(4) . . . . ?
O4 C37 C38 C39 -159.1(3) . . . . ?
C43 C38 C39 C40 1.6(5) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C39 C40 C41 C44 -178.1(3) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C44 C41 C42 C43 179.0(3) . . . . ?
C41 C42 C43 C38 -0.6(5) . . . . ?
C39 C38 C43 C42 -0.7(5) . . . . ?
C37 C38 C43 C42 178.6(3) . . . . ?
C42 C41 C44 C45 144.4(3) . . . . ?
C40 C41 C44 C45 -37.6(4) . . . . ?
C42 C41 C44 C53 -36.6(4) . . . . ?
C40 C41 C44 C53 141.5(3) . . . . ?
C53 C44 C45 C46 0.5(5) . . . . ?
C41 C44 C45 C46 179.5(3) . . . . ?
C44 C45 C46 N5 -0.3(5) . . . . ?
C44 C45 C46 C47 179.8(3) . . . . ?
N5 C46 C47 N4 175.4(3) . . . . ?
C45 C46 C47 N4 -4.7(5) . . . . ?
N5 C46 C47 C48 -4.6(5) . . . . ?
C45 C46 C47 C48 175.3(4) . . . . ?
N4 C47 C48 C49 -0.6(7) . . . . ?
C46 C47 C48 C49 179.4(4) . . . . ?
C47 C48 C49 C50 0.5(8) . . . . ?
C48 C49 C50 C51 0.0(8) . . . . ?
C49 C50 C51 N4 -0.5(8) . . . . ?
N5 C52 C53 C44 -0.3(5) . . . . ?
C54 C52 C53 C44 178.7(3) . . . . ?
C45 C44 C53 C52 -0.2(5) . . . . ?
C41 C44 C53 C52 -179.3(3) . . . . ?
N5 C52 C54 N6 179.2(3) . . . . ?
C53 C52 C54 N6 0.1(4) . . . . ?
N5 C52 C54 C55 -0.3(5) . . . . ?
C53 C52 C54 C55 -179.4(3) . . . . ?
N6 C54 C55 C56 -1.1(6) . . . . ?
C52 C54 C55 C56 178.5(4) . . . . ?
C54 C55 C56 C57 0.0(6) . . . . ?
C55 C56 C57 C58 0.3(6) . . . . ?
C56 C57 C58 N6 0.5(6) . . . . ?
C6 C7 O2 C8 -5.6(5) . . . . ?
C2 C7 O2 C8 174.3(3) . . . . ?
C9 C8 O2 C7 -171.8(3) . . . . ?
C35 C36 O4 C37 -5.2(5) . . . . ?
C31 C36 O4 C37 173.5(3) . . . . ?
C38 C37 O4 C36 -172.3(3) . . . . ?
C22 C18 N1 C19 1.3(5) . . . . ?
C17 C18 N1 C19 -178.1(3) . . . . ?
C20 C19 N1 C18 -0.8(6) . . . . ?
C24 C23 N2 C17 -0.4(5) . . . . ?
C25 C23 N2 C17 179.5(3) . . . . ?
C16 C17 N2 C23 0.9(4) . . . . ?
C18 C17 N2 C23 -178.6(3) . . . . ?
C26 C25 N3 C29 0.0(6) . . . . ?
C23 C25 N3 C29 -179.8(4) . . . . ?
C28 C29 N3 C25 0.4(7) . . . . ?
C48 C47 N4 C51 0.1(6) . . . . ?
C46 C47 N4 C51 -179.9(4) . . . . ?
C50 C51 N4 C47 0.5(7) . . . . ?
C53 C52 N5 C46 0.5(4) . . . . ?
C54 C52 N5 C46 -178.6(3) . . . . ?
C45 C46 N5 C52 -0.2(5) . . . . ?
C47 C46 N5 C52 179.7(3) . . . . ?
C55 C54 N6 C58 1.8(5) . . . . ?
C52 C54 N6 C58 -177.8(3) . . . . ?
C57 C58 N6 C54 -1.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        24.74
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.051
_vrf_PLAT112_babu1               
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... 2
RESPONSE: The possibility of the space group C2 is examined
and found that there is no ideal 2-fold axis. There is an approximate
two fold axis which gives a distorted structure with an R-factor of
21%.
;
_vrf_PLAT113_babu1               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group. C2
RESPONSE: The possibility of the space group C2 is examined
and found that there is no ideal 2-fold axis. There is an approximate
two fold axis which gives a distorted structure with an R-factor of
21%.
;
# end Validation Reply Form



