# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2aa
_database_code_depnum_ccdc_archive 'CCDC 2497353'
loop_
_audit_author_name
_audit_author_address
'Silvia Rizzato'
;University of Milano
Italy
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_2aa                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6 Report
RESPONSE: Because an orientational disorder of a benzene ring was observed 
and refined over two orientations with refined-site occupancy factors of 0.53
and 0.47
;
# end Validation Reply Form

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

_chemical_formula_moiety         'C31 H24 N2 O'
_chemical_formula_sum            'C31 H24 N2 O'
_chemical_formula_weight         440.52
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7601(1)
_cell_length_b                   15.8369(2)
_cell_length_c                   34.4002(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4772.44(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    40120
_cell_measurement_theta_min      3.058
_cell_measurement_theta_max      80.058
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_special_details           
;
 crystallization by slow evaporation from a deuterated 
 dichloromethane solution in an NMR tube 
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_min  0.26145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_oxdiff_exptl_absorpt_empirical_full_max 2.951
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298.3(2)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_number            66145
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         86.696
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.96
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.954
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_coverage         0.781
_reflns_number_total             10359
_reflns_number_gt                9758
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  41.00   0.50    1.07    --  -41.36  23.00-130.00  142
  2  ω    -65.00 -39.00   0.50    1.07    --  -41.36 -23.00  64.00   52
  3  ω     12.00  65.00   0.50    1.07    --   41.36  23.00-130.00  106
  4  ω    -32.00  26.00   0.50    1.07    --   41.36 -23.00  64.00  116
  5  ω   -177.00-149.00   0.50    4.27    --  -98.00 -23.00  64.00   56
  6  ω     86.00 155.00   0.50    4.27    --  119.50  23.00-130.00  138
  7  ω    -65.00 -15.00   0.50    1.07    --  -41.36 125.00 -90.00  100
  8  ω    -43.00 -16.00   0.50    1.07    --  -41.36  38.00 -30.00   54
  9  ω    -72.00  29.00   0.50    1.07    --  -41.36  77.00-150.00  202
 10  ω    -44.00  -1.00   0.50    1.07    --  -41.36  38.00 120.00   86
 11  ω      7.00  37.00   0.50    1.07    --  -41.36  38.00 -30.00   60
 12  ω      4.00  37.00   0.50    1.07    --  -41.36  38.00 120.00   66
 13  ω     35.00  94.00   0.50    1.07    --   41.36-125.00  60.00  118
 14  ω     76.00 123.00   0.50    1.07    --   41.36  23.00-130.00   94
 15  ω     38.00  93.00   0.50    1.07    --   41.36-125.00 120.00  110
 16  ω    -51.00 -21.00   0.50    4.27    --  -98.00  45.00  30.00   60
 17  ω    -58.00 -33.00   0.50    4.27    --  -98.00 112.00 120.00   50
 18  ω    -70.00 -24.00   0.50    4.27    --  -98.00 112.00 -90.00   92
 19  ω    -48.00 -22.00   0.50    4.27    --  -98.00  45.00-150.00   52
 20  ω    -52.00 -22.00   0.50    4.27    --  -98.00  45.00 -90.00   60
 21  ω    -66.00 -23.00   0.50    4.27    --  -98.00  61.00  60.00   86
 22  ω    -62.00 -25.00   0.50    4.27    --  -98.00  61.00 -60.00   74
 23  ω     91.00 162.00   0.50    4.27    --  119.50  30.00   0.00  142
 24  ω     48.00  74.00   0.50    4.27    --  119.50 -77.00 120.00   52
 25  ω     45.00 101.00   0.50    4.27    --  119.50 -95.00  90.00  112
 26  ω     79.00 107.00   0.50    4.27    --  119.50-112.00 -90.00   56
 27  ω    110.00 175.00   0.50    4.27    --  119.50  61.00 -90.00  130
 28  ω     46.00 101.00   0.50    4.27    --  119.50-112.00-180.00  110
 29  ω     46.00  73.00   0.50    4.27    --  119.50-112.00 -90.00   54
 30  ω     60.00 100.00   0.50    4.27    --  119.50 -77.00   0.00   80
 31  ω    104.00 144.00   0.50    4.27    --  119.50  45.00 120.00   80
 32  ω    153.00 178.00   0.50    4.27    --  119.50  45.00 120.00   50
 33  ω    107.00 144.00   0.50    4.27    --  119.50 112.00 -60.00   74
 34  ω    124.00 177.00   0.50    4.27    --  119.50  61.00-150.00  106
 35  ω    104.00 152.00   0.50    4.27    --  119.50 112.00 120.00   96
 36  ω     68.00 109.00   0.50    4.27    --  119.50-112.00 -60.00   82
 37  ω     46.00  79.00   0.50    4.27    --  119.50-112.00 120.00   66
 38  ω     51.00  77.00   0.50    4.27    --  119.50-112.00-120.00   52
 39  ω    126.00 151.00   0.50    4.27    --  119.50-178.00 120.00   50
 40  ω     66.00 104.00   0.50    4.27    --  119.50-178.00 120.00   76
 41  ω    105.00 167.00   0.50    4.27    --  119.50 112.00-120.00  124
 42  ω    144.00 170.00   0.50    4.27    --  119.50  77.00-120.00   52
 43  ω     46.00 103.00   0.50    4.27    --  119.50 -77.00-180.00  114
 44  ω     57.00 109.00   0.50    4.27    --  119.50-112.00   0.00  104
 45  ω     46.00 109.00   0.50    4.27    --  119.50-112.00-150.00  126
 46  ω     96.00 127.00   0.50    4.27    --  119.50  45.00  60.00   62
 47  ω    132.00 178.00   0.50    4.27    --  119.50  45.00  60.00   92
 48  ω     51.00 109.00   0.50    4.27    --  119.50-112.00  30.00  116
 49  ω     89.00 138.00   0.50    4.27    --  119.50  77.00-120.00   98
 50  ω     84.00 109.00   0.50    4.27    --  119.50-112.00-120.00   50
 51  ω    141.00 166.00   0.50    4.27    --  119.50  61.00  30.00   50
 52  ω     84.00 109.00   0.50    4.27    --  119.50-112.00 120.00   50
 53  ω     44.00 105.00   0.50    4.27    --  119.50 -95.00 -60.00  122
 54  ω     47.00  73.00   0.50    4.27    --  119.50 -77.00 -30.00   52
 55  ω     84.00 109.00   0.50    4.27    --  119.50-112.00  60.00   50
 56  ω    102.00 154.00   0.50    4.27    --  119.50  61.00 -60.00  104
 57  ω    103.00 153.00   0.50    4.27    --  119.50 112.00 150.00  100
 58  ω     54.00 100.00   0.50    4.27    --  119.50 -95.00 -90.00   92
 59  ω     84.00 109.00   0.50    4.27    --  119.50-112.00 150.00   50
 60  ω     84.00 109.00   0.50    4.27    --  119.50-112.00  90.00   50
 61  ω     48.00  74.00   0.50    4.27    --  119.50-112.00  90.00   52
 62  ω    121.00 173.00   0.50    4.27    --  119.50  45.00 -60.00  104
;

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

_computing_data_collection       'CrysAlis PRO; Rigaku OD, 2023'
_computing_data_reduction        'CrysAlis PRO; Rigaku OD, 2023'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'VESTA 3(Momma et al., 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+0.4428P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_number_reflns         10359
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(10)
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6520(2) 0.87663(11) 0.71705(6) 0.0562(4) Uani 1 1 d . . . . .
N2 N 0.6755(2) 0.70311(11) 0.69438(6) 0.0622(5) Uani 1 1 d . . . . .
O1 O 0.9301(3) 0.68794(13) 0.68878(8) 0.0876(6) Uani 1 1 d . . . . .
C1 C 0.7631(3) 0.97392(13) 0.75565(8) 0.0611(6) Uani 1 1 d . . . . .
C2 C 0.7846(4) 1.01819(17) 0.79079(10) 0.0787(9) Uani 1 1 d . . . . .
H2 H 0.860833 1.058802 0.792988 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6907(4) 1.0001(2) 0.82180(10) 0.0856(10) Uani 1 1 d . . . . .
H3 H 0.706842 1.027226 0.845436 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5733(4) 0.9427(2) 0.81846(9) 0.0842(8) Uani 1 1 d . . . . .
H4 H 0.511018 0.932661 0.839845 0.101 Uiso 1 1 calc R U . . .
C5 C 0.5455(3) 0.89959(19) 0.78418(9) 0.0730(6) Uani 1 1 d . . . . .
H5 H 0.46474 0.861762 0.781953 0.088 Uiso 1 1 calc R U . . .
C6 C 0.6434(3) 0.91533(14) 0.75329(7) 0.0583(5) Uani 1 1 d . . . . .
C7 C 0.8440(3) 0.97158(14) 0.71953(8) 0.0628(6) Uani 1 1 d . . . . .
C8 C 0.7745(2) 0.91176(13) 0.69663(7) 0.0556(5) Uani 1 1 d . . . . .
C9 C 0.8154(2) 0.87878(14) 0.65809(7) 0.0580(5) Uani 1 1 d . . . . .
C10 C 0.8201(3) 0.79510(15) 0.65144(8) 0.0648(6) Uani 1 1 d . . . . .
H10 H 0.82852 0.778701 0.625566 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8134(3) 0.72600(14) 0.68038(8) 0.0644(6) Uani 1 1 d . . . . .
C12 C 0.5400(3) 0.75012(14) 0.68740(7) 0.0576(5) Uani 1 1 d . . . . .
C13 C 0.5260(2) 0.83372(14) 0.69951(7) 0.0552(5) Uani 1 1 d . . . . .
C14 C 0.3880(3) 0.87502(19) 0.69458(8) 0.0682(6) Uani 1 1 d . . . . .
H14 H 0.377597 0.930902 0.702445 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2653(3) 0.8331(2) 0.67791(9) 0.0803(8) Uani 1 1 d . . . . .
H15 H 0.172508 0.860968 0.675099 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2790(3) 0.7515(2) 0.66559(8) 0.0792(8) Uani 1 1 d . . . . .
H16 H 0.195992 0.723835 0.654543 0.095 Uiso 1 1 calc R U . . .
C17 C 0.4161(3) 0.71071(18) 0.66966(8) 0.0706(7) Uani 1 1 d . . . . .
H17 H 0.426618 0.65583 0.660423 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8515(3) 0.93907(16) 0.62642(9) 0.0679(6) Uani 1 1 d . . . . .
C19 C 0.7838(4) 1.01782(19) 0.62466(11) 0.0832(8) Uani 1 1 d . . . . .
H19 H 0.716798 1.034582 0.644166 0.1 Uiso 1 1 calc R U . . .
C20 C 0.8148(6) 1.0718(2) 0.59408(14) 0.1106(13) Uani 1 1 d . . . . .
H20 H 0.769041 1.124783 0.593411 0.133 Uiso 1 1 calc R U . . .
C21 C 0.9103(7) 1.0490(3) 0.56523(15) 0.1287(17) Uani 1 1 d . . . . .
H21 H 0.930404 1.086139 0.544932 0.154 Uiso 1 1 calc R U . . .
C22 C 0.9777(7) 0.9712(3) 0.56581(16) 0.1306(19) Uani 1 1 d . . . . .
H22 H 1.04123 0.954653 0.545533 0.157 Uiso 1 1 calc R U . . .
C23 C 0.9513(5) 0.9171(2) 0.59659(13) 0.0982(11) Uani 1 1 d . . . . .
H23 H 1.000815 0.865154 0.597392 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6633(4) 0.62887(14) 0.71979(8) 0.0713(7) Uani 1 1 d . . . . .
H24A H 0.746717 0.590622 0.714011 0.086 Uiso 1 1 calc R U . . .
H24B H 0.568654 0.599638 0.714015 0.086 Uiso 1 1 calc R U . . .
C25 C 0.6667(3) 0.64974(15) 0.76219(7) 0.0583(5) Uiso 1 1 d . . . . .
C26 C 0.7597(9) 0.7142(5) 0.7769(2) 0.0618(19) Uiso 0.533(13) 1 d . . P A 1
H26 H 0.820397 0.745142 0.759896 0.074 Uiso 0.533(13) 1 calc R U P A 1
C27 C 0.7633(8) 0.7327(5) 0.81582(17) 0.0668(16) Uiso 0.533(13) 1 d . . P A 1
H27 H 0.832669 0.772057 0.825302 0.08 Uiso 0.533(13) 1 calc R U P A 1
C28 C 0.6664(9) 0.6937(5) 0.84027(19) 0.0791(18) Uiso 0.533(13) 1 d . . P A 1
H28 H 0.669535 0.705478 0.866749 0.095 Uiso 0.533(13) 1 calc R U P A 1
C29 C 0.5651(11) 0.6377(6) 0.8263(2) 0.098(2) Uiso 0.533(13) 1 d . . P A 1
H29 H 0.496699 0.611931 0.843183 0.118 Uiso 0.533(13) 1 calc R U P A 1
C30 C 0.5606(12) 0.6174(7) 0.7864(3) 0.094(3) Uiso 0.533(13) 1 d . . P A 1
H30 H 0.484876 0.581886 0.776834 0.112 Uiso 0.533(13) 1 calc R U P A 1
C26C C 0.7824(11) 0.6995(6) 0.7773(2) 0.066(2) Uiso 0.467(13) 1 d . . P A 2
H26C H 0.850469 0.725829 0.760495 0.079 Uiso 0.467(13) 1 calc R U P A 2
C27C C 0.7983(11) 0.7105(6) 0.8165(2) 0.076(2) Uiso 0.467(13) 1 d . . P A 2
H27C H 0.867083 0.750028 0.826168 0.091 Uiso 0.467(13) 1 calc R U P A 2
C28C C 0.7128(11) 0.6633(6) 0.8411(2) 0.085(2) Uiso 0.467(13) 1 d . . P A 2
H28C H 0.723472 0.671141 0.867744 0.102 Uiso 0.467(13) 1 calc R U P A 2
C29C C 0.6118(9) 0.6048(6) 0.8278(2) 0.078(2) Uiso 0.467(13) 1 d . . P A 2
H29C H 0.559438 0.570075 0.845047 0.093 Uiso 0.467(13) 1 calc R U P A 2
C30C C 0.5886(9) 0.5981(5) 0.7887(2) 0.0655(18) Uiso 0.467(13) 1 d . . P A 2
H30C H 0.51948 0.558321 0.77946 0.079 Uiso 0.467(13) 1 calc R U P A 2
C31 C 0.9856(4) 1.02190(18) 0.71038(12) 0.0867(9) Uani 1 1 d . . . . .
H31A H 1.021244 1.0075 0.684834 0.13 Uiso 1 1 calc R U . . .
H31B H 1.06347 1.009173 0.729112 0.13 Uiso 1 1 calc R U . . .
H31C H 0.962186 1.081083 0.711348 0.13 Uiso 1 1 calc R U . . .
N1B N 0.8250(3) 0.44308(13) 0.54948(6) 0.0624(5) Uani 1 1 d . . . . .
N2B N 0.8361(3) 0.61655(12) 0.57174(6) 0.0628(5) Uani 1 1 d . . . . .
O1B O 1.0668(3) 0.62567(16) 0.60084(7) 0.0881(6) Uani 1 1 d . . . . .
C1B C 0.9891(4) 0.34870(18) 0.52466(8) 0.0772(8) Uani 1 1 d . . . . .
C2B C 1.0581(6) 0.3014(2) 0.49479(11) 0.1026(12) Uani 1 1 d . . . . .
H2B H 1.137935 0.264439 0.500052 0.123 Uiso 1 1 calc R U . . .
C3B C 1.0035(7) 0.3117(3) 0.45751(11) 0.1146(16) Uani 1 1 d . . . . .
H3B H 1.045788 0.280034 0.437443 0.138 Uiso 1 1 calc R U . . .
C4B C 0.8887(7) 0.3674(3) 0.44939(10) 0.1121(15) Uani 1 1 d . . . . .
H4B H 0.857692 0.374011 0.423717 0.135 Uiso 1 1 calc R U . . .
C5B C 0.8176(5) 0.4139(2) 0.47778(9) 0.0905(10) Uani 1 1 d . . . . .
H5B H 0.738114 0.450761 0.472016 0.109 Uiso 1 1 calc R U . . .
C6B C 0.8702(3) 0.40305(16) 0.51561(7) 0.0666(6) Uani 1 1 d . . . . .
C7B C 1.0163(4) 0.3547(2) 0.56597(9) 0.0816(8) Uani 1 1 d . . . . .
C8B C 0.9141(3) 0.41198(15) 0.57974(7) 0.0630(6) Uani 1 1 d . . . . .
C9B C 0.8908(3) 0.44262(16) 0.61983(7) 0.0600(5) Uani 1 1 d . . . . .
C10B C 0.8961(3) 0.52549(16) 0.62684(7) 0.0629(5) Uani 1 1 d . . . . .
H10B H 0.8691 0.543465 0.651637 0.075 Uiso 1 1 calc R U . . .
C11B C 0.9417(3) 0.59161(16) 0.59830(8) 0.0636(6) Uani 1 1 d . . . . .
C12B C 0.6936(3) 0.57422(16) 0.56656(8) 0.0630(5) Uani 1 1 d . . . . .
C13B C 0.6879(3) 0.49034(16) 0.55426(8) 0.0643(6) Uani 1 1 d . . . . .
C14B C 0.5482(4) 0.4523(2) 0.54790(11) 0.0856(8) Uani 1 1 d . . . . .
H14B H 0.544098 0.396146 0.54007 0.103 Uiso 1 1 calc R U . . .
C15B C 0.4137(4) 0.4976(3) 0.55317(14) 0.1071(13) Uani 1 1 d . . . . .
H15B H 0.319758 0.472241 0.548425 0.129 Uiso 1 1 calc R U . . .
C16B C 0.4208(4) 0.5804(3) 0.56547(14) 0.1023(11) Uani 1 1 d . . . . .
H16B H 0.331218 0.610816 0.569225 0.123 Uiso 1 1 calc R U . . .
C17B C 0.5583(4) 0.6178(2) 0.57216(11) 0.0835(8) Uani 1 1 d . . . . .
H17B H 0.561374 0.673512 0.580638 0.1 Uiso 1 1 calc R U . . .
C18B C 0.8621(3) 0.37976(16) 0.65100(7) 0.0635(5) Uani 1 1 d . . . . .
C19B C 0.9026(3) 0.3953(2) 0.68932(8) 0.0706(6) Uani 1 1 d . . . . .
H19B H 0.949167 0.446262 0.695696 0.085 Uiso 1 1 calc R U . . .
C20B C 0.8751(4) 0.3368(2) 0.71814(9) 0.0842(8) Uani 1 1 d . . . . .
H20B H 0.903643 0.348785 0.743587 0.101 Uiso 1 1 calc R U . . .
C21B C 0.8077(6) 0.2627(3) 0.71003(12) 0.1037(12) Uani 1 1 d . . . . .
H21B H 0.790277 0.223225 0.729546 0.124 Uiso 1 1 calc R U . . .
C22B C 0.7652(9) 0.2464(3) 0.67256(15) 0.139(2) Uani 1 1 d . . . . .
H22B H 0.716385 0.195744 0.666822 0.167 Uiso 1 1 calc R U . . .
C23B C 0.7931(7) 0.3032(2) 0.64311(11) 0.1095(14) Uani 1 1 d . . . . .
H23B H 0.765314 0.289971 0.617741 0.131 Uiso 1 1 calc R U . . .
C24B C 0.8686(4) 0.68908(16) 0.54641(8) 0.0739(7) Uani 1 1 d . . . . .
H24C H 0.958124 0.718159 0.556222 0.089 Uiso 1 1 calc R U . . .
H24D H 0.78342 0.728107 0.547738 0.089 Uiso 1 1 calc R U . . .
C25B C 0.8957(3) 0.66589(16) 0.50452(8) 0.0690(6) Uani 1 1 d . . . . .
C26B C 0.8055(4) 0.7002(2) 0.47581(11) 0.0909(9) Uani 1 1 d . . . . .
H26B H 0.724704 0.735388 0.482605 0.109 Uiso 1 1 calc R U . . .
C27B C 0.8330(6) 0.6834(3) 0.43724(12) 0.1144(14) Uani 1 1 d . . . . .
H27B H 0.77121 0.707198 0.418196 0.137 Uiso 1 1 calc R U . . .
C28B C 0.9500(7) 0.6320(3) 0.42690(12) 0.1137(15) Uani 1 1 d . . . . .
H28B H 0.969147 0.621356 0.400767 0.136 Uiso 1 1 calc R U . . .
C29B C 1.0406(6) 0.5956(3) 0.45505(14) 0.1146(14) Uani 1 1 d . . . . .
H29B H 1.11948 0.559416 0.447985 0.138 Uiso 1 1 calc R U . . .
C30B C 1.0137(4) 0.6133(2) 0.49412(11) 0.0894(9) Uani 1 1 d . . . . .
H30B H 1.075534 0.58949 0.513171 0.107 Uiso 1 1 calc R U . . .
C31B C 1.1368(6) 0.3091(3) 0.58837(12) 0.1209(17) Uani 1 1 d . . . . .
H31D H 1.15491 0.337929 0.612494 0.181 Uiso 1 1 calc R U . . .
H31E H 1.229424 0.307697 0.573469 0.181 Uiso 1 1 calc R U . . .
H31F H 1.103573 0.252485 0.593558 0.181 Uiso 1 1 calc R U . . .



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

_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 C6 1.391(3) . ?
N1 C8 1.398(3) . ?
N1 C13 1.430(3) . ?
N2 C11 1.350(4) . ?
N2 C12 1.422(3) . ?
N2 C24 1.469(3) . ?
O1 C11 1.221(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.410(4) . ?
C1 C7 1.431(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.384(4) . ?
C5 C6 1.389(4) . ?
C7 C8 1.374(3) . ?
C7 C31 1.507(4) . ?
C8 C9 1.469(3) . ?
C9 C10 1.346(3) . ?
C9 C18 1.483(4) . ?
C10 C11 1.481(4) . ?
C12 C17 1.392(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.387(4) . ?
C15 C16 1.365(5) . ?
C16 C17 1.372(5) . ?
C18 C19 1.383(4) . ?
C18 C23 1.392(4) . ?
C19 C20 1.383(5) . ?
C20 C21 1.348(7) . ?
C21 C22 1.366(7) . ?
C22 C23 1.382(6) . ?
C24 C25 1.496(4) . ?
C25 C30 1.349(10) . ?
C25 C26C 1.385(9) . ?
C25 C26 1.401(7) . ?
C25 C30C 1.404(8) . ?
C26 C27 1.371(9) . ?
C27 C28 1.345(9) . ?
C28 C29 1.344(10) . ?
C29 C30 1.409(12) . ?
C26C C27C 1.366(12) . ?
C27C C28C 1.355(11) . ?
C28C C29C 1.361(11) . ?
C29C C30C 1.363(10) . ?
N1B C6B 1.384(3) . ?
N1B C8B 1.391(3) . ?
N1B C13B 1.425(3) . ?
N2B C11B 1.359(4) . ?
N2B C12B 1.429(3) . ?
N2B C24B 1.469(3) . ?
O1B C11B 1.225(3) . ?
C1B C6B 1.386(4) . ?
C1B C2B 1.408(4) . ?
C1B C7B 1.444(4) . ?
C2B C3B 1.378(7) . ?
C3B C4B 1.366(7) . ?
C4B C5B 1.373(6) . ?
C5B C6B 1.391(4) . ?
C7B C8B 1.360(4) . ?
C7B C31B 1.493(5) . ?
C8B C9B 1.476(3) . ?
C9B C10B 1.335(3) . ?
C9B C18B 1.484(4) . ?
C10B C11B 1.490(4) . ?
C12B C17B 1.385(4) . ?
C12B C13B 1.395(4) . ?
C13B C14B 1.381(4) . ?
C14B C15B 1.391(5) . ?
C15B C16B 1.379(6) . ?
C16B C17B 1.362(5) . ?
C18B C23B 1.382(4) . ?
C18B C19B 1.387(4) . ?
C19B C20B 1.379(4) . ?
C20B C21B 1.343(6) . ?
C21B C22B 1.366(7) . ?
C22B C23B 1.377(6) . ?
C24B C25B 1.506(4) . ?
C25B C30B 1.375(4) . ?
C25B C26B 1.377(5) . ?
C26B C27B 1.375(6) . ?
C27B C28B 1.356(7) . ?
C28B C29B 1.379(7) . ?
C29B C30B 1.393(6) . ?

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
C6 N1 C8 108.44(18) . . ?
C6 N1 C13 123.1(2) . . ?
C8 N1 C13 124.73(19) . . ?
C11 N2 C12 123.13(19) . . ?
C11 N2 C24 119.5(2) . . ?
C12 N2 C24 117.3(2) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 107.6(2) . . ?
C2 C1 C7 133.7(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 121.2(3) . . ?
C3 C4 C5 121.9(3) . . ?
C4 C5 C6 117.0(3) . . ?
C5 C6 N1 129.8(2) . . ?
C5 C6 C1 122.4(2) . . ?
N1 C6 C1 107.6(2) . . ?
C8 C7 C1 107.2(2) . . ?
C8 C7 C31 127.5(3) . . ?
C1 C7 C31 125.1(2) . . ?
C7 C8 N1 109.0(2) . . ?
C7 C8 C9 130.9(2) . . ?
N1 C8 C9 119.92(18) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 C18 120.2(2) . . ?
C8 C9 C18 119.1(2) . . ?
C9 C10 C11 127.8(2) . . ?
O1 C11 N2 122.1(3) . . ?
O1 C11 C10 119.4(3) . . ?
N2 C11 C10 118.3(2) . . ?
C17 C12 C13 119.2(2) . . ?
C17 C12 N2 119.3(2) . . ?
C13 C12 N2 121.35(19) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 N1 120.1(2) . . ?
C12 C13 N1 120.7(2) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 C17 119.4(2) . . ?
C16 C17 C12 121.1(3) . . ?
C19 C18 C23 117.6(3) . . ?
C19 C18 C9 121.4(3) . . ?
C23 C18 C9 121.0(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C20 C19 121.1(4) . . ?
C20 C21 C22 120.0(4) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C18 121.0(4) . . ?
N2 C24 C25 113.70(19) . . ?
C30 C25 C26 117.0(5) . . ?
C26C C25 C30C 116.3(5) . . ?
C30 C25 C24 120.3(5) . . ?
C26C C25 C24 120.5(4) . . ?
C26 C25 C24 121.7(4) . . ?
C30C C25 C24 119.7(4) . . ?
C27 C26 C25 121.4(6) . . ?
C28 C27 C26 119.9(6) . . ?
C29 C28 C27 119.7(7) . . ?
C28 C29 C30 121.2(8) . . ?
C25 C30 C29 119.7(8) . . ?
C27C C26C C25 121.2(7) . . ?
C28C C27C C26C 119.3(8) . . ?
C27C C28C C29C 121.7(8) . . ?
C28C C29C C30C 118.8(7) . . ?
C29C C30C C25 121.5(6) . . ?
C6B N1B C8B 107.9(2) . . ?
C6B N1B C13B 125.4(2) . . ?
C8B N1B C13B 124.9(2) . . ?
C11B N2B C12B 122.9(2) . . ?
C11B N2B C24B 119.6(2) . . ?
C12B N2B C24B 117.5(2) . . ?
C6B C1B C2B 119.3(3) . . ?
C6B C1B C7B 107.7(2) . . ?
C2B C1B C7B 133.0(3) . . ?
C3B C2B C1B 117.9(4) . . ?
C4B C3B C2B 121.4(3) . . ?
C3B C4B C5B 122.3(4) . . ?
C4B C5B C6B 116.7(4) . . ?
N1B C6B C1B 108.1(2) . . ?
N1B C6B C5B 129.5(3) . . ?
C1B C6B C5B 122.4(3) . . ?
C8B C7B C1B 106.1(3) . . ?
C8B C7B C31B 127.5(3) . . ?
C1B C7B C31B 126.4(3) . . ?
C7B C8B N1B 110.2(2) . . ?
C7B C8B C9B 129.5(2) . . ?
N1B C8B C9B 120.3(2) . . ?
C10B C9B C8B 119.1(2) . . ?
C10B C9B C18B 122.3(2) . . ?
C8B C9B C18B 118.5(2) . . ?
C9B C10B C11B 125.5(2) . . ?
O1B C11B N2B 121.9(3) . . ?
O1B C11B C10B 120.1(3) . . ?
N2B C11B C10B 117.7(2) . . ?
C17B C12B C13B 119.1(3) . . ?
C17B C12B N2B 119.8(2) . . ?
C13B C12B N2B 121.1(2) . . ?
C14B C13B C12B 119.7(3) . . ?
C14B C13B N1B 120.0(2) . . ?
C12B C13B N1B 120.3(2) . . ?
C13B C14B C15B 120.3(3) . . ?
C16B C15B C14B 119.5(3) . . ?
C17B C16B C15B 120.4(3) . . ?
C16B C17B C12B 121.1(3) . . ?
C23B C18B C19B 117.0(3) . . ?
C23B C18B C9B 121.4(3) . . ?
C19B C18B C9B 121.6(2) . . ?
C20B C19B C18B 121.3(3) . . ?
C21B C20B C19B 121.0(3) . . ?
C20B C21B C22B 118.8(4) . . ?
C21B C22B C23B 121.5(4) . . ?
C22B C23B C18B 120.4(4) . . ?
N2B C24B C25B 114.0(2) . . ?
C30B C25B C26B 119.0(3) . . ?
C30B C25B C24B 121.0(3) . . ?
C26B C25B C24B 120.0(3) . . ?
C27B C26B C25B 121.0(4) . . ?
C28B C27B C26B 120.2(4) . . ?
C27B C28B C29B 120.1(4) . . ?
C28B C29B C30B 119.7(4) . . ?
C25B C30B C29B 120.0(4) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'crystallization by slow evaporation from a deuterated   dichloromethane solution in an NMR tube'
