# 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 2020

####################################################################### 
# 
# 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_cvert3-b
_database_code_depnum_ccdc_archive 'CCDC 1982894'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;University of Brest
France
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_date             2018-07-17T18:36:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H24 N6 O2'
_chemical_formula_sum            'C28 H24 N6 O2'
_chemical_formula_weight         476.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P1
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6784(3)
_cell_length_b                   9.8570(4)
_cell_length_c                   14.6836(5)
_cell_angle_alpha                74.229(3)
_cell_angle_beta                 84.864(3)
_cell_angle_gamma                75.053(3)
_cell_volume                     1167.64(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4175
_cell_measurement_theta_min      3.666
_cell_measurement_theta_max      27.758

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'hexagonal tilted plate // (1 0 1)'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.025
0 1 3 0.135
0 1 1 0.12
0 -1 -1 0.105
0 0 1 0.13
1 0 1 0.08
-1 0 -1 0.05
-1 -1 -1 0.075
1 1 1 0.085
0 -1 1 0.12
0 1 -1 0.1
-1 0 0 0.025
-1 -1 1 0.105
0 0 -1 0.11

_exptl_crystal_recrystallization_method 
'from solution in methanol at room temperature,by slow evaporation of solvent'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.996

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0361085
_diffrn_orient_matrix_ub_12      0.0580865
_diffrn_orient_matrix_ub_13      -0.0217141
_diffrn_orient_matrix_ub_21      0.076521
_diffrn_orient_matrix_ub_22      -0.0481686
_diffrn_orient_matrix_ub_23      0.0091354
_diffrn_orient_matrix_ub_31      0.000084
_diffrn_orient_matrix_ub_32      -0.0158086
_diffrn_orient_matrix_ub_33      -0.0443364
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_number            13691
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4765
_reflns_number_gt                3494
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0404P)²+0.2402P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4765
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.41261(16) 0.08211(16) 0.01571(10) 0.0241(3) Uani 1 1 d . . .
C2 C 0.51756(17) -0.04891(16) 0.07230(10) 0.0252(3) Uani 1 1 d . . .
C3 C 0.20847(17) 0.30568(16) -0.03748(11) 0.0268(3) Uani 1 1 d . . .
H1A H 0.095 0.3272 -0.0169 0.032 Uiso 1 1 calc R . .
H1B H 0.2156 0.2723 -0.0959 0.032 Uiso 1 1 calc R . .
C4 C 0.26713(16) 0.44255(16) -0.05894(10) 0.0249(3) Uani 1 1 d . . .
C5 C 0.37812(18) 0.46873(17) -0.13094(11) 0.0311(4) Uani 1 1 d . . .
H5 H 0.4186 0.4006 -0.1675 0.037 Uiso 1 1 calc R . .
C6 C 0.42942(19) 0.59518(18) -0.14909(12) 0.0361(4) Uani 1 1 d . . .
H6 H 0.5058 0.6153 -0.1982 0.043 Uiso 1 1 calc R . .
C7 C 0.36830(19) 0.69122(18) -0.09506(11) 0.0338(4) Uani 1 1 d . . .
H7 H 0.4014 0.779 -0.1058 0.041 Uiso 1 1 calc R . .
C8 C 0.2579(2) 0.65720(18) -0.02500(12) 0.0350(4) Uani 1 1 d . . .
H8 H 0.2157 0.7244 0.012 0.042 Uiso 1 1 calc R . .
C9 C 0.25094(18) 0.18061(17) 0.13503(10) 0.0285(4) Uani 1 1 d . . .
H9A H 0.2223 0.2798 0.1446 0.034 Uiso 1 1 calc R . .
H9B H 0.3412 0.1222 0.1767 0.034 Uiso 1 1 calc R . .
C10 C 0.10938(17) 0.11338(16) 0.16354(10) 0.0258(3) Uani 1 1 d . . .
C11 C 0.02944(18) 0.11994(18) 0.24882(11) 0.0318(4) Uani 1 1 d . . .
H11 H 0.0562 0.1739 0.2871 0.038 Uiso 1 1 calc R . .
C12 C -0.08962(19) 0.04690(19) 0.27737(12) 0.0388(4) Uani 1 1 d . . .
H12 H -0.1437 0.0472 0.3365 0.047 Uiso 1 1 calc R . .
C13 C -0.12882(19) -0.02660(19) 0.21861(12) 0.0388(4) Uani 1 1 d . . .
H13 H -0.2105 -0.0776 0.2362 0.047 Uiso 1 1 calc R . .
C14 C -0.0464(2) -0.02402(18) 0.13396(12) 0.0376(4) Uani 1 1 d . . .
H14 H -0.0757 -0.0724 0.0929 0.045 Uiso 1 1 calc R . .
N1 N 0.30149(14) 0.18867(13) 0.03694(8) 0.0258(3) Uani 1 1 d . . .
N2 N 0.20590(15) 0.53545(14) -0.00549(9) 0.0323(3) Uani 1 1 d . . .
N3 N 0.07288(16) 0.04281(15) 0.10581(9) 0.0331(3) Uani 1 1 d . . .
O1 O 0.53871(13) -0.10597(12) 0.15776(7) 0.0355(3) Uani 1 1 d . . .
C15 C 0.41893(16) 0.59101(16) 0.46704(10) 0.0237(3) Uani 1 1 d . . .
C16 C 0.53289(17) 0.47552(16) 0.43503(10) 0.0241(3) Uani 1 1 d . . .
C17 C 0.22646(18) 0.81407(16) 0.47444(11) 0.0295(4) Uani 1 1 d . . .
H17A H 0.2418 0.7708 0.5432 0.035 Uiso 1 1 calc R . .
H17B H 0.1113 0.8347 0.4622 0.035 Uiso 1 1 calc R . .
C18 C 0.27804(17) 0.95536(16) 0.44637(10) 0.0262(3) Uani 1 1 d . . .
C19 C 0.40831(18) 0.97704(18) 0.38723(11) 0.0316(4) Uani 1 1 d . . .
H19 H 0.4735 0.9006 0.3631 0.038 Uiso 1 1 calc R . .
C20 C 0.44093(19) 1.11274(19) 0.36427(12) 0.0371(4) Uani 1 1 d . . .
H20 H 0.5297 1.1308 0.3243 0.045 Uiso 1 1 calc R . .
C21 C 0.3434(2) 1.22105(19) 0.39992(12) 0.0383(4) Uani 1 1 d . . .
H21 H 0.3616 1.3158 0.3837 0.046 Uiso 1 1 calc R . .
C22 C 0.2189(2) 1.18900(18) 0.45964(12) 0.0359(4) Uani 1 1 d . . .
H22 H 0.1535 1.2635 0.4855 0.043 Uiso 1 1 calc R . .
C23 C 0.27648(18) 0.72930(18) 0.32474(11) 0.0313(4) Uani 1 1 d . . .
H23A H 0.3761 0.6981 0.2895 0.038 Uiso 1 1 calc R . .
H23B H 0.2317 0.834 0.296 0.038 Uiso 1 1 calc R . .
C24 C 0.15888(17) 0.64531(16) 0.31405(11) 0.0283(4) Uani 1 1 d . . .
C25 C 0.16072(18) 0.59983(18) 0.23273(11) 0.0337(4) Uani 1 1 d . . .
H25 H 0.2399 0.6158 0.1847 0.04 Uiso 1 1 calc R . .
C26 C 0.0464(2) 0.53097(18) 0.22194(12) 0.0370(4) Uani 1 1 d . . .
H26 H 0.0449 0.5003 0.1661 0.044 Uiso 1 1 calc R . .
C27 C -0.0653(2) 0.50744(19) 0.29328(12) 0.0380(4) Uani 1 1 d . . .
H27 H -0.1462 0.4612 0.2878 0.046 Uiso 1 1 calc R . .
C28 C -0.0561(2) 0.5531(2) 0.37309(12) 0.0411(4) Uani 1 1 d . . .
H28 H -0.1318 0.535 0.4229 0.049 Uiso 1 1 calc R . .
N4 N 0.31459(14) 0.70918(13) 0.42341(9) 0.0275(3) Uani 1 1 d . . .
N5 N 0.18462(15) 1.05894(14) 0.48341(9) 0.0308(3) Uani 1 1 d . . .
N6 N 0.05303(16) 0.62157(15) 0.38476(9) 0.0356(3) Uani 1 1 d . . .
O2 O 0.57249(12) 0.44712(11) 0.35806(7) 0.0314(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.3160(19) . ?
C1 C2 1.460(2) 2_655 ?
C1 C2 1.461(2) . ?
C2 O1 1.2366(17) . ?
C2 C1 1.460(2) 2_655 ?
C3 N1 1.4726(18) . ?
C3 C4 1.508(2) . ?
C3 H1A 0.99 . ?
C3 H1B 0.99 . ?
C4 N2 1.3423(19) . ?
C4 C5 1.382(2) . ?
C5 C6 1.381(2) . ?
C5 H5 0.95 . ?
C6 C7 1.371(2) . ?
C6 H6 0.95 . ?
C7 C8 1.375(2) . ?
C7 H7 0.95 . ?
C8 N2 1.340(2) . ?
C8 H8 0.95 . ?
C9 N1 1.4546(19) . ?
C9 C10 1.517(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N3 1.3361(19) . ?
C10 C11 1.385(2) . ?
C11 C12 1.380(2) . ?
C11 H11 0.95 . ?
C12 C13 1.380(2) . ?
C12 H12 0.95 . ?
C13 C14 1.375(2) . ?
C13 H13 0.95 . ?
C14 N3 1.343(2) . ?
C14 H14 0.95 . ?
C15 N4 1.3196(18) . ?
C15 C16 1.457(2) . ?
C15 C16 1.458(2) 2_666 ?
C16 O2 1.2356(17) . ?
C16 C15 1.458(2) 2_666 ?
C17 N4 1.4581(19) . ?
C17 C18 1.512(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N5 1.338(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.384(2) . ?
C19 H19 0.95 . ?
C20 C21 1.374(2) . ?
C20 H20 0.95 . ?
C21 C22 1.376(2) . ?
C21 H21 0.95 . ?
C22 N5 1.337(2) . ?
C22 H22 0.95 . ?
C23 N4 1.4640(19) . ?
C23 C24 1.512(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 N6 1.3360(19) . ?
C24 C25 1.382(2) . ?
C25 C26 1.380(2) . ?
C25 H25 0.95 . ?
C26 C27 1.376(2) . ?
C26 H26 0.95 . ?
C27 C28 1.380(2) . ?
C27 H27 0.95 . ?
C28 N6 1.342(2) . ?
C28 H28 0.95 . ?

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
N1 C1 C2 134.78(14) . 2_655 ?
N1 C1 C2 133.64(14) . . ?
C2 C1 C2 91.57(12) 2_655 . ?
N1 C1 C1 178.98(15) . 2_655 ?
C2 C1 C1 45.79(8) 2_655 2_655 ?
C2 C1 C1 45.78(8) . 2_655 ?
O1 C2 C1 135.92(14) . 2_655 ?
O1 C2 C1 135.65(14) . . ?
C1 C2 C1 88.43(12) 2_655 . ?
N1 C3 C4 112.04(12) . . ?
N1 C3 H1A 109.2 . . ?
C4 C3 H1A 109.2 . . ?
N1 C3 H1B 109.2 . . ?
C4 C3 H1B 109.2 . . ?
H1A C3 H1B 107.9 . . ?
N2 C4 C5 122.75(14) . . ?
N2 C4 C3 116.82(13) . . ?
C5 C4 C3 120.43(14) . . ?
C6 C5 C4 119.15(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 118.89(15) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 118.31(15) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 124.27(16) . . ?
N2 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N1 C9 C10 112.70(12) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 122.78(14) . . ?
N3 C10 C9 117.15(13) . . ?
C11 C10 C9 119.98(14) . . ?
C12 C11 C10 119.02(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 118.93(15) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.20(15) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N3 C14 C13 123.98(16) . . ?
N3 C14 H14 118 . . ?
C13 C14 H14 118 . . ?
C1 N1 C9 120.00(12) . . ?
C1 N1 C3 121.11(13) . . ?
C9 N1 C3 118.17(12) . . ?
C8 N2 C4 116.64(13) . . ?
C10 N3 C14 117.04(14) . . ?
N4 C15 C16 133.64(14) . . ?
N4 C15 C16 134.81(14) . 2_666 ?
C16 C15 C16 91.55(12) . 2_666 ?
N4 C15 C15 179.39(16) . 2_666 ?
C16 C15 C15 45.80(8) . 2_666 ?
C16 C15 C15 45.74(8) 2_666 2_666 ?
O2 C16 C15 135.72(14) . . ?
O2 C16 C15 135.83(15) . 2_666 ?
C15 C16 C15 88.45(12) . 2_666 ?
N4 C17 C18 112.94(12) . . ?
N4 C17 H17A 109 . . ?
C18 C17 H17A 109 . . ?
N4 C17 H17B 109 . . ?
C18 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
N5 C18 C19 122.90(14) . . ?
N5 C18 C17 113.43(13) . . ?
C19 C18 C17 123.67(14) . . ?
C20 C19 C18 118.37(16) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 119.25(15) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 118.43(15) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N5 C22 C21 123.72(16) . . ?
N5 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C23 C24 113.25(12) . . ?
N4 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N4 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N6 C24 C25 122.61(15) . . ?
N6 C24 C23 117.10(14) . . ?
C25 C24 C23 120.27(14) . . ?
C26 C25 C24 119.35(15) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 118.98(16) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 117.89(16) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
N6 C28 C27 124.17(16) . . ?
N6 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C15 N4 C17 120.82(13) . . ?
C15 N4 C23 119.67(13) . . ?
C17 N4 C23 119.30(12) . . ?
C22 N5 C18 117.29(14) . . ?
C24 N6 C28 116.97(14) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL CVERT3-b at 170 K in P-1
CELL  0.71073   8.6784   9.8570  14.6836   74.229   84.864   75.053
ZERR     2.00   0.0003   0.0004   0.0005    0.003    0.003    0.003
LATT   1
SFAC  C    H    N    O
UNIT  56   48   12   4
MERG   2
SHEL 13 0.8
FMAP   2
PLAN   20
SIZE     0.05   0.23   0.25
ACTA
BOND   $H
L.S.   4
TEMP  -103.00
WGHT    0.040400    0.240200
FVAR       2.44202
MOLE    1
C1    1    0.412615    0.082114    0.015713    11.00000    0.02370    0.02416 =
         0.02590   -0.00705    0.00177   -0.00849
C2    1    0.517560   -0.048907    0.072297    11.00000    0.02526    0.02578 =
         0.02518   -0.00661    0.00140   -0.00788
C3    1    0.208466    0.305676   -0.037482    11.00000    0.02438    0.02580 =
         0.02827   -0.00559   -0.00082   -0.00387
AFIX  23
H1A   2    0.094957    0.327225   -0.016947    11.00000   -1.20000
H1B   2    0.215559    0.272322   -0.095865    11.00000   -1.20000
AFIX   0
C4    1    0.267133    0.442554   -0.058937    11.00000    0.02388    0.02557 =
         0.02309   -0.00535   -0.00273   -0.00252
C5    1    0.378116    0.468726   -0.130936    11.00000    0.03382    0.03109 =
         0.02799   -0.00987    0.00536   -0.00708
AFIX  43
H5    2    0.418606    0.400610   -0.167476    11.00000   -1.20000
AFIX   0
C6    1    0.429415    0.595177   -0.149090    11.00000    0.03550    0.03804 =
         0.03300   -0.00509    0.00719   -0.01276
AFIX  43
H6    2    0.505763    0.615296   -0.198181    11.00000   -1.20000
AFIX   0
C7    1    0.368297    0.691217   -0.095064    11.00000    0.03488    0.03228 =
         0.03604   -0.00519   -0.00649   -0.01316
AFIX  43
H7    2    0.401409    0.779015   -0.105767    11.00000   -1.20000
AFIX   0
C8    1    0.257865    0.657201   -0.025005    11.00000    0.04409    0.03021 =
         0.03439   -0.01463    0.00071   -0.00918
AFIX  43
H8    2    0.215671    0.724414    0.011966    11.00000   -1.20000
AFIX   0
C9    1    0.250943    0.180605    0.135026    11.00000    0.03208    0.02941 =
         0.02598   -0.01148    0.00187   -0.00703
AFIX  23
H9A   2    0.222344    0.279775    0.144591    11.00000   -1.20000
H9B   2    0.341194    0.122248    0.176651    11.00000   -1.20000
AFIX   0
C10   1    0.109381    0.113379    0.163537    11.00000    0.02955    0.02189 =
         0.02239   -0.00390   -0.00103   -0.00169
C11   1    0.029437    0.119943    0.248819    11.00000    0.03321    0.03622 =
         0.02383   -0.00944   -0.00040   -0.00300
AFIX  43
H11   2    0.056190    0.173938    0.287083    11.00000   -1.20000
AFIX   0
C12   1   -0.089619    0.046900    0.277367    11.00000    0.03404    0.04743 =
         0.02690   -0.00181    0.00486   -0.00599
AFIX  43
H12   2   -0.143731    0.047202    0.336515    11.00000   -1.20000
AFIX   0
C13   1   -0.128819   -0.026603    0.218612    11.00000    0.03418    0.03794 =
         0.03888    0.00186    0.00098   -0.01262
AFIX  43
H13   2   -0.210511   -0.077602    0.236187    11.00000   -1.20000
AFIX   0
C14   1   -0.046444   -0.024018    0.133959    11.00000    0.04301    0.03340 =
         0.04010   -0.00976   -0.00220   -0.01485
AFIX  43
H14   2   -0.075688   -0.072433    0.092873    11.00000   -1.20000
AFIX   0
N1    3    0.301491    0.188666    0.036937    11.00000    0.02659    0.02501 =
         0.02458   -0.00620    0.00220   -0.00537
N2    3    0.205901    0.535445   -0.005489    11.00000    0.03566    0.03049 =
         0.03130   -0.01083    0.00510   -0.00795
N3    3    0.072882    0.042805    0.105810    11.00000    0.03865    0.03403 =
         0.03069   -0.01156    0.00335   -0.01412
O1    4    0.538705   -0.105972    0.157757    11.00000    0.04153    0.03645 =
         0.02365   -0.00489   -0.00076   -0.00378
 
MOLE   2
C15   1    0.418927    0.591008    0.467040    11.00000    0.02511    0.02265 =
         0.02661   -0.00815    0.00144   -0.01045
C16   1    0.532890    0.475523    0.435029    11.00000    0.02640    0.02350 =
         0.02566   -0.00781    0.00210   -0.01087
C17   1    0.226459    0.814074    0.474437    11.00000    0.02924    0.02447 =
         0.03214   -0.00790    0.00609   -0.00350
AFIX  23
H17A  2    0.241767    0.770759    0.543211    11.00000   -1.20000
H17B  2    0.111277    0.834677    0.462236    11.00000   -1.20000
AFIX   0
C18   1    0.278042    0.955360    0.446369    11.00000    0.02665    0.02599 =
         0.02424   -0.00508   -0.00313   -0.00425
C19   1    0.408309    0.977042    0.387231    11.00000    0.02730    0.03240 =
         0.03300   -0.00668    0.00061   -0.00617
AFIX  43
H19   2    0.473504    0.900624    0.363092    11.00000   -1.20000
AFIX   0
C20   1    0.440926    1.112745    0.364274    11.00000    0.03369    0.04430 =
         0.03385   -0.00190   -0.00141   -0.01875
AFIX  43
H20   2    0.529708    1.130793    0.324322    11.00000   -1.20000
AFIX   0
C21   1    0.343446    1.221046    0.399922    11.00000    0.04697    0.03326 =
         0.03976   -0.00542   -0.00859   -0.02039
AFIX  43
H21   2    0.361623    1.315810    0.383723    11.00000   -1.20000
AFIX   0
C22   1    0.218877    1.188999    0.459640    11.00000    0.04361    0.02946 =
         0.03785   -0.01288   -0.00504   -0.00860
AFIX  43
H22   2    0.153496    1.263484    0.485451    11.00000   -1.20000
AFIX   0
C23   1    0.276476    0.729298    0.324744    11.00000    0.03472    0.03064 =
         0.02370   -0.00152   -0.00115   -0.00505
AFIX  23
H23A  2    0.376137    0.698090    0.289471    11.00000   -1.20000
H23B  2    0.231702    0.834014    0.296017    11.00000   -1.20000
AFIX   0
C24   1    0.158878    0.645314    0.314049    11.00000    0.03046    0.02439 =
         0.02368   -0.00195   -0.00210    0.00068
C25   1    0.160724    0.599832    0.232732    11.00000    0.03213    0.03584 =
         0.02659   -0.00805   -0.00049    0.00328
AFIX  43
H25   2    0.239918    0.615832    0.184746    11.00000   -1.20000
AFIX   0
C26   1    0.046434    0.530974    0.221939    11.00000    0.04163    0.03625 =
         0.03104   -0.01474   -0.00896    0.00325
AFIX  43
H26   2    0.044894    0.500283    0.166113    11.00000   -1.20000
AFIX   0
C27   1   -0.065282    0.507438    0.293278    11.00000    0.04067    0.03867 =
         0.03625   -0.01077   -0.00661   -0.00908
AFIX  43
H27   2   -0.146183    0.461194    0.287774    11.00000   -1.20000
AFIX   0
C28   1   -0.056084    0.553143    0.373088    11.00000    0.04464    0.05032 =
         0.03356   -0.01306    0.00577   -0.02049
AFIX  43
H28   2   -0.131782    0.535030    0.422932    11.00000   -1.20000
AFIX   0
N4    3    0.314595    0.709182    0.423406    11.00000    0.03070    0.02305 =
         0.02643   -0.00551    0.00067   -0.00376
N5    3    0.184624    1.058937    0.483406    11.00000    0.03423    0.02811 =
         0.03100   -0.01014   -0.00013   -0.00683
N6    3    0.053027    0.621567    0.384762    11.00000    0.04374    0.04071 =
         0.02687   -0.01142    0.00468   -0.01724
O2    4    0.572493    0.447119    0.358061    11.00000    0.03819    0.03377 =
         0.02484   -0.01203    0.00479   -0.01028
HKLF    4
 
REM  CVERT3-b at 170 K in P-1
REM R1 =  0.0440 for   3494 Fo > 4sig(Fo)  and  0.0680 for all   4765 data
REM    325 parameters refined using      0 restraints
 
END
 
WGHT      0.0404      0.2406
REM Highest difference peak  0.208,  deepest hole -0.217,  1-sigma level  0.052
Q1    1   0.4432 -0.1227  0.2200  11.00000  0.05    0.21
Q2    1   0.3656  0.6345 -0.0374  11.00000  0.05    0.20
Q3    1   0.0335  0.1870  0.1879  11.00000  0.05    0.19
Q4    1   0.4476  0.6160 -0.1006  11.00000  0.05    0.18
Q5    1   0.1310  0.8128  0.5167  11.00000  0.05    0.18
Q6    1   0.0898  0.5583  0.0155  11.00000  0.05    0.18
Q7    1   0.3048  0.8420  0.2947  11.00000  0.05    0.18
Q8    1   0.3501  0.7672  0.2606  11.00000  0.05    0.17
Q9    1   0.5419 -0.1674  0.2623  11.00000  0.05    0.17
Q10   1   0.1541  0.0440  0.0602  11.00000  0.05    0.17
Q11   1   0.0784  1.0126  0.5179  11.00000  0.05    0.17
Q12   1   0.6338 -0.0586  0.1997  11.00000  0.05    0.17
Q13   1   0.1131  0.9885  0.5338  11.00000  0.05    0.16
Q14   1  -0.2703 -0.0252  0.2183  11.00000  0.05    0.16
Q15   1   0.2573  0.8334  0.0815  11.00000  0.05    0.16
Q16   1   0.2550 -0.0783  0.0964  11.00000  0.05    0.16
Q17   1   0.3014  0.7520  0.1557  11.00000  0.05    0.16
Q18   1   0.3483  0.7639  0.2061  11.00000  0.05    0.16
Q19   1  -0.3374 -0.1771  0.3031  11.00000  0.05    0.16
Q20   1   0.1032  0.0747  0.2215  11.00000  0.05    0.15
;

#----------------------------------------------------------------------------#
#                   VALIDATION RESPONSE FORM                                 #
#----------------------------------------------------------------------------#

# start Validation Reply Form
_vrf_PUBL006_GLOBAL              
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: Not yet submitted
;
_vrf_PUBL012_GLOBAL              
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Not yet submitted
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
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# END of CIF
