# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_d_61_autored
_database_code_depnum_ccdc_archive 'CCDC 2528980'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2025-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
4,6-Dimethyl-4H-pyrazino[2,3-f]perimidin-5(6H)-one
_chemical_formula_moiety         'C15 H12 N4 O'
_chemical_formula_sum            'C15 H12 N4 O'
_chemical_formula_weight         264.29
_chemical_melting_point          512-513
_chemical_oxdiff_formula         'C11 H10 N O'
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.13680(10)
_cell_length_b                   9.1797(2)
_cell_length_c                   18.3128(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8340(10)
_cell_angle_gamma                90
_cell_volume                     1199.12(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0150
_cell_measurement_theta_min      4.7900
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0458
0 1 -2 0.0153
5 -1 0 0.2080
-5 0 1 0.1996
0 -5 -7 0.0401
0 5 7 0.0325
0 1 -12 0.0212
0 -1 12 0.0325

_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -1.0001 1.9989 0.0427 0.2323 -0.0268
0.0001 1.0001 -1.9989 -0.0427 -0.2323 0.0268
4.6167 -0.5070 -0.3531 0.0382 0.1691 0.9849
-4.6215 0.4202 0.5475 -0.0332 -0.1481 -0.9884
0.1748 -4.7822 -7.0863 -0.9395 0.3315 0.0858
-0.2766 4.7673 7.1131 0.9375 -0.3307 -0.1079
0.1870 1.2554 -11.6191 -0.6774 -0.7157 0.1700
0.1036 -1.2532 11.6033 0.6835 0.7220 -0.1078

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.240
_diffrn_reflns_theta_min         4.832
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -66.00   1.00    4.48    --  -41.72-140.00 -85.00   48
  2  ω    -98.00 -14.00   1.00    4.48    --  -41.72 140.00 -25.00   84
  3  ω    -91.00  -9.00   1.00    4.48    --  -41.72 130.00 160.00   82
  4  ω     35.00 107.00   1.00    4.48    --   41.72-140.00 -85.00   72
  5  ω     88.00 173.00   1.00   17.94    --  112.00 140.00 -25.00   85
  6  ω     40.00 116.00   1.00   17.94    --  112.00-130.00  88.00   76
  7  ω     40.00 123.00   1.00   17.94    --  112.00-140.00 -85.00   83
  8  ω     94.00 178.00   1.00   17.94    --  112.00 130.00 160.00   84
  9  ω   -116.00 -17.00   1.00    4.48    --  -41.72 -38.00 -30.00   99
 10  ω   -116.00 -17.00   1.00    4.48    --  -41.72 -38.00-120.00   99
 11  ω   -116.00 -17.00   1.00    4.48    --  -41.72 -38.00 -30.00   99
 12  ω      7.00  34.00   1.00    4.48    --   41.72  83.00 150.88   27
 13  ω    103.00 178.00   1.00   17.94    --  112.00  77.00-150.00   75
 14  ω     36.00 145.00   1.00   17.94    --  112.00 -77.00 -90.00  109
 15  ω     39.00 109.00   1.00   17.94    --  112.00-111.00 -30.00   70
 16  ω     86.00 178.00   1.00   17.94    --  112.00  45.00  60.00   92
 17  ω     39.00 109.00   1.00   17.94    --  112.00-111.00 -90.00   70
 18  ω     86.00 178.00   1.00   17.94    --  112.00  45.00  90.00   92
 19  ω     39.00 109.00   1.00   17.94    --  112.00-111.00 -90.00   70
 20  ω     36.00 145.00   1.00   17.94    --  112.00 -77.00  90.00  109
 21  ω    103.00 178.00   1.00   17.94    --  112.00  77.00   0.00   75
 22  ω     36.00 145.00   1.00   17.94    --  112.00 -77.00 -90.00  109
 23  ω     39.00 109.00   1.00   17.94    --  112.00-111.00 -30.00   70
 24  ω     36.00 145.00   1.00   17.94    --  112.00 -77.00  90.00  109
 25  ω     61.00 146.00   1.00   17.94    --  112.00 178.00-120.00   85
 26  ω     61.00 146.00   1.00   17.94    --  112.00 178.00 120.00   85
 27  ω    103.00 178.00   1.00   17.94    --  112.00  77.00 -60.00   75
 28  ω     39.00 109.00   1.00   17.94    --  112.00-111.00-150.00   70
 29  ω    103.00 178.00   1.00   17.94    --  112.00  77.00-120.00   75
 30  ω   -114.00 -14.00   1.00    4.48    --  -41.72 -57.00 150.00  100
 31  ω    -66.00 -30.00   1.00    4.48    --  -41.72  38.00 -30.00   36
 32  ω      7.00  33.00   1.00    4.48    --   41.72  84.00 -69.03   26
 33  ω      9.00  42.00   1.00    4.48    --   41.72  78.00  91.33   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240067000
_diffrn_orient_matrix_UB_12      0.0951527000
_diffrn_orient_matrix_UB_13      0.0689649000
_diffrn_orient_matrix_UB_21      0.0250640000
_diffrn_orient_matrix_UB_22      -0.1381606000
_diffrn_orient_matrix_UB_23      0.0470759000
_diffrn_orient_matrix_UB_31      0.2131240000
_diffrn_orient_matrix_UB_32      0.0055528000
_diffrn_orient_matrix_UB_33      -0.0105973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2204
_reflns_number_total             2500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+0.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C14(H14), C15(H15), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O18 O 0.89542(14) 0.42626(14) 0.29042(5) 0.0764(3) Uani 1 1 d . . . . .
N1 N 0.82043(12) 0.53280(12) 0.39738(5) 0.0487(2) Uani 1 1 d . . . . .
N13 N 0.61652(13) 0.48294(11) 0.68761(5) 0.0501(2) Uani 1 1 d . . . . .
N16 N 0.68085(13) 0.75796(10) 0.62615(5) 0.0513(3) Uani 1 1 d . . . . .
N3 N 0.82663(13) 0.27790(12) 0.38532(5) 0.0555(3) Uani 1 1 d . . . . .
C10 C 0.69979(13) 0.63417(11) 0.58629(6) 0.0402(2) Uani 1 1 d . . . . .
C20 C 0.74589(12) 0.38292(11) 0.50101(5) 0.0393(2) Uani 1 1 d . . . . .
C9 C 0.66829(13) 0.49643(11) 0.61766(5) 0.0392(2) Uani 1 1 d . . . . .
C8 C 0.69191(13) 0.36701(11) 0.57410(5) 0.0396(2) Uani 1 1 d . . . . .
C12 C 0.77345(12) 0.52547(12) 0.47059(5) 0.0397(2) Uani 1 1 d . . . . .
C11 C 0.75211(14) 0.64670(12) 0.51240(6) 0.0433(2) Uani 1 1 d . . . . .
H11 H 0.771951 0.738330 0.492403 0.052 Uiso 1 1 calc R U . . .
C7 C 0.66342(15) 0.22678(12) 0.60235(6) 0.0495(3) Uani 1 1 d . . . . .
H7 H 0.627191 0.215037 0.650322 0.059 Uiso 1 1 calc R U . . .
C4 C 0.77218(14) 0.25874(13) 0.45745(6) 0.0476(3) Uani 1 1 d . . . . .
C14 C 0.59965(18) 0.60483(14) 0.72482(6) 0.0567(3) Uani 1 1 d . . . . .
H14 H 0.564617 0.599612 0.773225 0.068 Uiso 1 1 calc R U . . .
C2 C 0.85036(15) 0.41264(16) 0.35383(6) 0.0545(3) Uani 1 1 d . . . . .
C15 C 0.63235(17) 0.74144(14) 0.69435(6) 0.0565(3) Uani 1 1 d . . . . .
H15 H 0.619378 0.823819 0.723319 0.068 Uiso 1 1 calc R U . . .
C6 C 0.68920(18) 0.10745(13) 0.55897(8) 0.0598(3) Uani 1 1 d . . . . .
H6 H 0.670013 0.014843 0.577923 0.072 Uiso 1 1 calc R U . . .
C5 C 0.74373(18) 0.12220(14) 0.48684(8) 0.0607(3) Uani 1 1 d . . . . .
H5 H 0.761015 0.039658 0.458392 0.073 Uiso 1 1 calc R U . . .
C17 C 0.83662(18) 0.67601(16) 0.36337(7) 0.0611(3) Uani 1 1 d . . . . .
H17A H 0.720902 0.728148 0.367718 0.092 Uiso 1 1 calc R U . . .
H17B H 0.863286 0.664394 0.312652 0.092 Uiso 1 1 calc R U . . .
H17C H 0.936295 0.729601 0.387395 0.092 Uiso 1 1 calc R U . . .
C19 C 0.8643(2) 0.14965(19) 0.34065(8) 0.0746(4) Uani 1 1 d . . . . .
H19A H 0.958146 0.090587 0.364933 0.112 Uiso 1 1 calc R U . . .
H19B H 0.908203 0.180135 0.294061 0.112 Uiso 1 1 calc R U . . .
H19C H 0.751145 0.094106 0.333648 0.112 Uiso 1 1 calc R U . . .


_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
O18 C2 1.2213(14) . ?
N1 C12 1.3940(12) . ?
N1 C2 1.3818(16) . ?
N1 C17 1.4609(15) . ?
N13 C9 1.3501(13) . ?
N13 C14 1.3176(15) . ?
N16 C10 1.3597(14) . ?
N16 C15 1.3155(15) . ?
N3 C4 1.4000(15) . ?
N3 C2 1.3774(17) . ?
N3 C19 1.4633(16) . ?
C10 C9 1.4098(13) . ?
C10 C11 1.4199(14) . ?
C20 C8 1.4121(14) . ?
C20 C12 1.4382(14) . ?
C20 C4 1.4073(15) . ?
C9 C8 1.4440(14) . ?
C8 C7 1.4045(14) . ?
C12 C11 1.3620(16) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.3689(17) . ?
C4 C5 1.3815(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.3952(18) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.3955(19) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
C12 N1 C17 118.56(10) . . ?
C2 N1 C12 124.27(10) . . ?
C2 N1 C17 117.16(9) . . ?
C14 N13 C9 116.42(10) . . ?
C15 N16 C10 116.55(10) . . ?
C4 N3 C19 119.20(12) . . ?
C2 N3 C4 123.33(10) . . ?
C2 N3 C19 117.46(11) . . ?
N16 C10 C9 120.73(9) . . ?
N16 C10 C11 118.53(9) . . ?
C9 C10 C11 120.75(9) . . ?
C8 C20 C12 120.40(9) . . ?
C4 C20 C8 119.92(10) . . ?
C4 C20 C12 119.68(10) . . ?
N13 C9 C10 121.40(9) . . ?
N13 C9 C8 119.27(9) . . ?
C10 C9 C8 119.33(9) . . ?
C20 C8 C9 118.60(9) . . ?
C7 C8 C20 119.40(10) . . ?
C7 C8 C9 121.99(9) . . ?
N1 C12 C20 117.16(10) . . ?
C11 C12 N1 122.40(9) . . ?
C11 C12 C20 120.44(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.46(9) . . ?
C12 C11 H11 119.8 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.73(11) . . ?
C6 C7 H7 120.1 . . ?
N3 C4 C20 118.63(10) . . ?
C5 C4 N3 122.02(11) . . ?
C5 C4 C20 119.35(11) . . ?
N13 C14 H14 118.7 . . ?
N13 C14 C15 122.50(10) . . ?
C15 C14 H14 118.7 . . ?
O18 C2 N1 121.15(13) . . ?
O18 C2 N3 121.98(12) . . ?
N3 C2 N1 116.86(10) . . ?
N16 C15 C14 122.39(11) . . ?
N16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.22(11) . . ?
C5 C6 H6 119.4 . . ?
C4 C5 C6 120.37(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N1 C12 C11 C10 178.49(8) . . . . ?
N13 C9 C8 C20 179.93(8) . . . . ?
N13 C9 C8 C7 -0.28(15) . . . . ?
N13 C14 C15 N16 0.6(2) . . . . ?
N16 C10 C9 N13 0.77(16) . . . . ?
N16 C10 C9 C8 -179.22(8) . . . . ?
N16 C10 C11 C12 179.71(8) . . . . ?
N3 C4 C5 C6 -179.90(10) . . . . ?
C10 N16 C15 C14 -0.64(18) . . . . ?
C10 C9 C8 C20 -0.09(14) . . . . ?
C10 C9 C8 C7 179.71(9) . . . . ?
C20 C8 C7 C6 0.35(16) . . . . ?
C20 C12 C11 C10 -0.89(15) . . . . ?
C20 C4 C5 C6 0.09(18) . . . . ?
C9 N13 C14 C15 0.22(18) . . . . ?
C9 C10 C11 C12 -0.25(16) . . . . ?
C9 C8 C7 C6 -179.44(10) . . . . ?
C8 C20 C12 N1 -177.87(8) . . . . ?
C8 C20 C12 C11 1.54(15) . . . . ?
C8 C20 C4 N3 -179.68(8) . . . . ?
C8 C20 C4 C5 0.33(16) . . . . ?
C8 C7 C6 C5 0.07(18) . . . . ?
C12 N1 C2 O18 -178.31(9) . . . . ?
C12 N1 C2 N3 1.80(16) . . . . ?
C12 C20 C8 C9 -1.03(14) . . . . ?
C12 C20 C8 C7 179.17(8) . . . . ?
C12 C20 C4 N3 0.60(15) . . . . ?
C12 C20 C4 C5 -179.39(9) . . . . ?
C11 C10 C9 N13 -179.28(8) . . . . ?
C11 C10 C9 C8 0.74(15) . . . . ?
C7 C6 C5 C4 -0.3(2) . . . . ?
C4 N3 C2 O18 -178.95(10) . . . . ?
C4 N3 C2 N1 0.94(16) . . . . ?
C4 C20 C8 C9 179.25(8) . . . . ?
C4 C20 C8 C7 -0.55(15) . . . . ?
C4 C20 C12 N1 1.85(14) . . . . ?
C4 C20 C12 C11 -178.74(8) . . . . ?
C14 N13 C9 C10 -0.84(16) . . . . ?
C14 N13 C9 C8 179.14(9) . . . . ?
C2 N1 C12 C20 -3.16(15) . . . . ?
C2 N1 C12 C11 177.44(9) . . . . ?
C2 N3 C4 C20 -2.08(16) . . . . ?
C2 N3 C4 C5 177.91(10) . . . . ?
C15 N16 C10 C9 0.01(15) . . . . ?
C15 N16 C10 C11 -179.95(9) . . . . ?
C17 N1 C12 C20 175.80(8) . . . . ?
C17 N1 C12 C11 -3.60(15) . . . . ?
C17 N1 C2 O18 2.72(16) . . . . ?
C17 N1 C2 N3 -177.17(9) . . . . ?
C19 N3 C4 C20 176.73(10) . . . . ?
C19 N3 C4 C5 -3.28(17) . . . . ?
C19 N3 C2 O18 2.21(17) . . . . ?
C19 N3 C2 N1 -177.90(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.720
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_d_65_autored
_database_code_depnum_ccdc_archive 'CCDC 2528976'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2026-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
6-(9H-Carbazol-9-yl)-1,3-dimethyl-1H-perimidin-2(3H)-one
_chemical_formula_moiety         'C25 H19 N3 O'
_chemical_formula_sum            'C25 H19 N3 O'
_chemical_formula_weight         377.43
_chemical_melting_point          554-556
_chemical_oxdiff_formula         'C25 H19 N3 O'
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1178(2)
_cell_length_b                   9.68920(10)
_cell_length_c                   21.1266(3)
_cell_angle_alpha                87.8040(10)
_cell_angle_beta                 85.7940(10)
_cell_angle_gamma                85.6160(10)
_cell_volume                     1854.94(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8940
_cell_measurement_theta_min      4.1560
_cell_oxdiff_angle_alpha         87.8040(12)
_cell_oxdiff_angle_beta          85.7942(14)
_cell_oxdiff_angle_gamma         85.6159(13)
_cell_oxdiff_length_a            9.11776(17)
_cell_oxdiff_length_b            9.68921(13)
_cell_oxdiff_length_c            21.1266(3)
_cell_oxdiff_measurement_reflns_used 14730
_cell_oxdiff_volume              1854.93(5)
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 5 0.1657
0 6 -6 0.1638
0 -1 13 0.1373
0 -6 -5 0.1772
0 0 -14 0.1903
-6 0 -3 0.0533
6 0 3 0.0933
6 0 0 0.0712
5 0 -6 0.1244
5 3 -3 0.1228
-5 0 6 0.1124
-4 -1 9 0.1060

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3675 5.7865 5.3937 -0.0160 -0.0576 0.9982
-0.3578 5.5707 -5.7562 -0.1834 -0.7613 0.6219
0.0817 -1.2035 13.3380 0.2252 0.9442 0.2402
0.3685 -5.8008 -5.3148 0.0174 0.0636 -0.9978
-0.0017 -0.0526 -13.6728 -0.2089 -0.8778 -0.4310
-5.8220 0.1090 -3.0524 0.9000 -0.4284 0.0803
5.8227 -0.0516 3.1170 -0.9007 0.4287 -0.0701
5.8821 -0.0538 -0.0111 -0.9585 0.2295 -0.1690
5.1716 0.0526 -5.7462 -0.9338 -0.1747 -0.3121
5.2106 2.7202 -3.0674 -0.9723 -0.1808 0.1483
-5.1709 -0.0495 5.7485 0.9337 0.1747 0.3126
-4.2242 -0.8931 8.7415 0.8485 0.4611 0.2597

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.256
_diffrn_reflns_theta_min         4.199
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  24.00   1.00    1.00    --  -41.35  89.00 -45.00   97
  2  ω    140.00 167.00   1.00    4.00    --  112.00  89.00 -45.00   27
  3  ω     67.00  92.00   1.00    4.00    --  112.00 -89.00-161.00   25
  4  ω    113.00 139.00   1.00    4.00    --  112.00  89.00 -45.00   26
  5  ω    -66.00  31.00   1.00    1.00    --  -41.35  38.00 120.00   97
  6  ω    -67.00  32.00   1.00    1.00    --  -41.35  57.00-150.00   99
  7  ω     54.00  80.00   1.00    1.00    --   41.35 -99.00  60.00   26
  8  ω      8.00  34.00   1.00    1.00    --   41.35 -99.00  60.00   26
  9  ω     90.00 116.00   1.00    1.00    --   41.35  38.00 -60.00   26
 10  ω     52.00  78.00   1.00    1.00    --   41.35 -89.00-161.00   26
 11  ω     24.00  67.00   1.00    1.00    --   41.35  38.00 -60.00   43
 12  ω     84.00 109.00   1.00    4.00    --  112.00-111.00   0.00   25
 13  ω     55.00  81.00   1.00    4.00    --  112.00-111.00   0.00   26
 14  ω    113.00 138.00   1.00    4.00    --  112.00 -45.00 -30.00   25
 15  ω     35.00  61.00   1.00    4.00    --  112.00 -95.00  90.00   26
 16  ω     84.00 166.00   1.00    4.00    --  112.00  61.00  90.00   82
 17  ω     61.00 146.00   1.00    4.00    --  112.00 178.00-180.00   85
 18  ω     46.00  71.00   1.00    4.00    --  112.00 -61.00-150.00   25
 19  ω    127.00 164.00   1.00    4.00    --  112.00  30.00  30.00   37
 20  ω     98.00 124.00   1.00    4.00    --  112.00  30.00  30.00   26
 21  ω     71.00 112.00   1.00    4.00    --  112.00 -30.00-180.00   41
 22  ω     72.00  97.00   1.00    4.00    --  112.00 -95.00   0.00   25
 23  ω     53.00  86.00   1.00    4.00    --  112.00 -95.00-180.00   33
 24  ω     31.00  65.00   1.00    4.00    --  112.00 -15.00   0.00   34
 25  ω    113.00 149.00   1.00    4.00    --  112.00 -15.00   0.00   36
 26  ω     40.00 109.00   1.00    4.00    --  112.00-111.00  60.00   69
 27  ω    112.00 138.00   1.00    4.00    --  112.00 178.00  30.00   26
 28  ω     86.00 135.00   1.00    4.00    --  112.00 178.00  90.00   49
 29  ω     84.00 177.00   1.00    4.00    --  112.00  61.00 150.00   93
 30  ω     64.00  90.00   1.00    4.00    --  112.00 -38.00 163.77   26
 31  ω     66.00 108.00   1.00    4.00    --  112.00-111.00 120.00   42
 32  ω     75.00 101.00   1.00    4.00    --  112.00  15.00   0.00   26
 33  ω    149.00 175.00   1.00    4.00    --  112.00  15.00   0.00   26
 34  ω     47.00 108.00   1.00    4.00    --  112.00-111.00-120.00   61
 35  ω     32.00  58.00   1.00    4.00    --  112.00 -95.00   0.00   26
 36  ω     74.00 101.00   1.00    4.00    --  112.00-111.00 150.00   27
 37  ω     64.00 136.00   1.00    4.00    --  112.00 -61.00  90.00   72
 38  ω     78.00 137.00   1.00    4.00    --  112.00 -45.00-180.00   59
 39  ω     47.00  80.00   1.00    4.00    --  112.00 -95.00  30.00   33
 40  ω     89.00 124.00   1.00    4.00    --  112.00  45.00  90.00   35
 41  ω     36.00  62.00   1.00    4.00    --  112.00 -77.00-180.00   26
 42  ω     95.00 124.00   1.00    4.00    --  112.00 -77.00-180.00   29
 43  ω     61.00 129.00   1.00    4.00    --  112.00 178.00-120.00   68
 44  ω     97.00 123.00   1.00    4.00    --  112.00 178.00 150.00   26
 45  ω    110.00 172.00   1.00    4.00    --  112.00  30.00  60.00   62
 46  ω     90.00 131.00   1.00    4.00    --  112.00  61.00 120.00   41
 47  ω     83.00 108.00   1.00    4.00    --  112.00-111.00-180.00   25
 48  ω     78.00 103.00   1.00    4.00    --  112.00-111.00 -90.00   25
 49  ω     84.00 109.00   1.00    4.00    --  112.00-111.00 -30.00   25
 50  ω     65.00 106.00   1.00    4.00    --  112.00 -95.00 -90.00   41
 51  ω     61.00 136.00   1.00    4.00    --  112.00  15.00 -90.00   75
 52  ω    105.00 130.00   1.00    4.00    --  112.00  77.00-180.00   25
 53  ω    123.00 177.00   1.00    4.00    --  112.00 111.00  90.00   54
 54  ω    128.00 153.00   1.00    4.00    --  112.00  45.00 -60.00   25
 55  ω    115.00 141.00   1.00    4.00    --  112.00 -61.00-150.00   26
 56  ω     43.00  69.00   1.00    4.00    --  112.00-111.00 150.00   26
 57  ω     41.00  66.00   1.00    4.00    --  112.00 -30.00-180.00   25
 58  ω    116.00 141.00   1.00    4.00    --  112.00 -61.00   0.00   25
 59  ω     82.00 107.00   1.00    4.00    --  112.00 -84.00 152.84   25
 60  ω     63.00 104.00   1.00    4.00    --  112.00 -45.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1631777000
_diffrn_orient_matrix_UB_12      -0.0274843000
_diffrn_orient_matrix_UB_13      0.0154040000
_diffrn_orient_matrix_UB_21      0.0385248000
_diffrn_orient_matrix_UB_22      -0.0675839000
_diffrn_orient_matrix_UB_23      0.0644588000
_diffrn_orient_matrix_UB_31      -0.0273715000
_diffrn_orient_matrix_UB_32      0.1418924000
_diffrn_orient_matrix_UB_33      0.0309796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6983
_reflns_number_total             7729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.8261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C14(H14), C14A(H14A), C13(H13), C3(H3), C4(H4), C21(H21),
 C25A(H25A), C25(H25), C5A(H5A), C13A(H13A), C21A(H21A), C27(H27), C24(H24),
 C28A(H28A), C24A(H24A), C27A(H27A), C26A(H26A), C22(H22), C26(H26), C22A(H22A),
  C23(H23), C23A(H23A), C3A(H3A), C4A(H4A)
2.b Idealised Me refined as rotating group:
 C12A(H12D,H12E,H12F), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C29A(H29D,
 H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N16 N 0.42325(16) 0.60691(15) 0.33389(7) 0.0412(3) Uani 1 1 d . . . . .
N9A N 0.23592(17) 0.59039(16) 0.15305(7) 0.0460(3) Uani 1 1 d . . . . .
N1 N 0.77439(19) 0.91636(18) 0.51225(8) 0.0520(4) Uani 1 1 d . . . . .
N9 N 0.6580(2) 1.06223(15) 0.43695(8) 0.0509(4) Uani 1 1 d . . . . .
O11 O 0.7940(2) 1.14909(17) 0.50938(9) 0.0753(5) Uani 1 1 d . . . . .
N1A N 0.3845(2) 0.41796(17) 0.09896(8) 0.0534(4) Uani 1 1 d . . . . .
O11A O 0.1464(2) 0.38736(19) 0.13128(10) 0.0790(5) Uani 1 1 d . . . . .
N16A N 0.71771(19) 0.92610(17) 0.14131(8) 0.0519(4) Uani 1 1 d . . . . .
C7 C 0.63152(18) 0.81728(16) 0.43680(7) 0.0375(3) Uani 1 1 d . . . . .
C6 C 0.57537(18) 0.70003(16) 0.41112(8) 0.0373(3) Uani 1 1 d . . . . .
C15 C 0.48015(19) 0.72256(17) 0.36096(8) 0.0396(3) Uani 1 1 d . . . . .
C8 C 0.5933(2) 0.95222(17) 0.41209(8) 0.0414(4) Uani 1 1 d . . . . .
C18A C 0.87934(19) 1.08011(17) 0.09953(9) 0.0416(4) Uani 1 1 d . . . . .
C17 C 0.27753(19) 0.57244(17) 0.34194(8) 0.0395(3) Uani 1 1 d . . . . .
C18 C 0.2638(2) 0.44979(17) 0.30958(8) 0.0418(4) Uani 1 1 d . . . . .
C19A C 0.91139(19) 1.04473(17) 0.16429(9) 0.0421(4) Uani 1 1 d . . . . .
C20 C 0.5031(2) 0.50785(18) 0.29650(8) 0.0419(4) Uani 1 1 d . . . . .
C19 C 0.4078(2) 0.40902(17) 0.28075(8) 0.0432(4) Uani 1 1 d . . . . .
C2 C 0.7238(2) 0.79821(18) 0.48758(8) 0.0429(4) Uani 1 1 d . . . . .
C5 C 0.6144(2) 0.56761(17) 0.43731(8) 0.0426(4) Uani 1 1 d . . . . .
H5 H 0.578978 0.489827 0.420983 0.051 Uiso 1 1 calc R U . . .
C8A C 0.3548(2) 0.67485(18) 0.15258(8) 0.0431(4) Uani 1 1 d . . . . .
C20A C 0.8103(2) 0.94939(18) 0.18837(9) 0.0446(4) Uani 1 1 d . . . . .
C7A C 0.4918(2) 0.62561(19) 0.12205(8) 0.0446(4) Uani 1 1 d . . . . .
C17A C 0.7607(2) 1.00333(18) 0.08691(9) 0.0455(4) Uani 1 1 d . . . . .
C28 C 0.1585(2) 0.6398(2) 0.37561(9) 0.0476(4) Uani 1 1 d . . . . .
H28 H 0.168604 0.720704 0.396648 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4401(2) 0.85501(18) 0.33998(8) 0.0457(4) Uani 1 1 d . . . . .
H14 H 0.373885 0.868599 0.308464 0.055 Uiso 1 1 calc R U . . .
C14A C 0.4635(2) 0.8859(2) 0.17540(9) 0.0489(4) Uani 1 1 d . . . . .
H14A H 0.452801 0.973631 0.192315 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7447(2) 1.0484(2) 0.48760(10) 0.0531(5) Uani 1 1 d . . . . .
C13 C 0.4965(2) 0.96991(18) 0.36496(9) 0.0493(4) Uani 1 1 d . . . . .
H13 H 0.468550 1.058577 0.349649 0.059 Uiso 1 1 calc R U . . .
C15A C 0.5958(2) 0.8393(2) 0.14659(9) 0.0478(4) Uani 1 1 d . . . . .
C6A C 0.6157(2) 0.7078(2) 0.11898(9) 0.0465(4) Uani 1 1 d . . . . .
C3 C 0.7598(2) 0.6671(2) 0.51239(9) 0.0503(4) Uani 1 1 d . . . . .
H3 H 0.820521 0.654855 0.545963 0.060 Uiso 1 1 calc R U . . .
C10A C 0.2503(2) 0.4608(2) 0.12799(9) 0.0499(4) Uani 1 1 d . . . . .
C4 C 0.7039(2) 0.55282(19) 0.48646(9) 0.0503(4) Uani 1 1 d . . . . .
H4 H 0.728336 0.464584 0.503189 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6510(2) 0.5005(2) 0.27523(10) 0.0521(4) Uani 1 1 d . . . . .
H21 H 0.712654 0.567284 0.285373 0.063 Uiso 1 1 calc R U . . .
C25A C 0.9383(2) 1.1681(2) 0.05209(10) 0.0529(4) Uani 1 1 d . . . . .
H25A H 1.015869 1.220824 0.059617 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1264(2) 0.3950(2) 0.31124(10) 0.0523(5) Uani 1 1 d . . . . .
H25 H 0.114775 0.314919 0.289813 0.063 Uiso 1 1 calc R U . . .
C2A C 0.5068(2) 0.4958(2) 0.09443(9) 0.0502(4) Uani 1 1 d . . . . .
C5A C 0.7487(2) 0.6559(2) 0.08885(11) 0.0550(5) Uani 1 1 d . . . . .
H5A H 0.830166 0.708485 0.086555 0.066 Uiso 1 1 calc R U . . .
C13A C 0.3420(2) 0.8021(2) 0.17985(9) 0.0496(4) Uani 1 1 d . . . . .
H13A H 0.253624 0.833302 0.201240 0.059 Uiso 1 1 calc R U . . .
C21A C 0.8096(2) 0.8948(2) 0.25009(10) 0.0553(5) Uani 1 1 d . . . . .
H21A H 0.741215 0.832944 0.265374 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0243(2) 0.5821(2) 0.37672(10) 0.0570(5) Uani 1 1 d . . . . .
H27 H -0.057159 0.624882 0.399130 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4639(3) 0.2986(2) 0.24330(10) 0.0566(5) Uani 1 1 d . . . . .
H24 H 0.402722 0.232022 0.232401 0.068 Uiso 1 1 calc R U . . .
C28A C 0.7008(2) 1.0105(2) 0.02821(10) 0.0561(5) Uani 1 1 d . . . . .
H28A H 0.622228 0.959330 0.020424 0.067 Uiso 1 1 calc R U . . .
C24A C 1.0151(2) 1.0856(2) 0.20409(11) 0.0568(5) Uani 1 1 d . . . . .
H24A H 1.082484 1.149125 0.189601 0.068 Uiso 1 1 calc R U . . .
C27A C 0.7627(3) 1.0966(2) -0.01799(10) 0.0621(5) Uani 1 1 d . . . . .
H27A H 0.726091 1.102522 -0.058024 0.074 Uiso 1 1 calc R U . . .
C26A C 0.8790(3) 1.1750(2) -0.00613(10) 0.0612(5) Uani 1 1 d . . . . .
H26A H 0.917342 1.233251 -0.038173 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7035(3) 0.3896(3) 0.23827(11) 0.0637(6) Uani 1 1 d . . . . .
H22 H 0.802267 0.381548 0.223490 0.076 Uiso 1 1 calc R U . . .
C26 C 0.0083(2) 0.4610(2) 0.34499(11) 0.0587(5) Uani 1 1 d . . . . .
H26 H -0.083373 0.424458 0.346666 0.070 Uiso 1 1 calc R U . . .
C12A C 0.0940(2) 0.6407(3) 0.18277(11) 0.0609(5) Uani 1 1 d . . . . .
H12D H 0.103554 0.654428 0.227007 0.091 Uiso 1 1 calc R U . . .
H12E H 0.023094 0.574050 0.178416 0.091 Uiso 1 1 calc R U . . .
H12F H 0.061766 0.726996 0.162517 0.091 Uiso 1 1 calc R U . . .
C22A C 0.9142(3) 0.9357(2) 0.28775(11) 0.0640(6) Uani 1 1 d . . . . .
H22A H 0.917458 0.899796 0.329124 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6105(3) 0.2899(2) 0.22288(11) 0.0671(6) Uani 1 1 d . . . . .
H23 H 0.648713 0.216104 0.198323 0.081 Uiso 1 1 calc R U . . .
C23A C 1.0158(3) 1.0303(2) 0.26501(12) 0.0683(6) Uani 1 1 d . . . . .
H23A H 1.085048 1.056246 0.291607 0.082 Uiso 1 1 calc R U . . .
C3A C 0.6395(3) 0.4469(2) 0.06465(12) 0.0653(6) Uani 1 1 d . . . . .
H3A H 0.648471 0.360774 0.046160 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6328(3) 1.2007(2) 0.40798(14) 0.0736(7) Uani 1 1 d . . . . .
H12A H 0.659608 1.197804 0.363222 0.110 Uiso 1 1 calc R U . . .
H12B H 0.691752 1.263550 0.426968 0.110 Uiso 1 1 calc R U . . .
H12C H 0.530459 1.231550 0.414717 0.110 Uiso 1 1 calc R U . . .
C4A C 0.7601(3) 0.5278(3) 0.06257(14) 0.0714(7) Uani 1 1 d . . . . .
H4A H 0.849871 0.494395 0.043028 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8639(3) 0.9017(3) 0.56718(12) 0.0730(7) Uani 1 1 d . . . . .
H29A H 0.808943 0.859442 0.602260 0.110 Uiso 1 1 calc R U . . .
H29B H 0.889174 0.991334 0.578649 0.110 Uiso 1 1 calc R U . . .
H29C H 0.952434 0.844534 0.556659 0.110 Uiso 1 1 calc R U . . .
C29A C 0.3979(3) 0.2790(2) 0.07253(14) 0.0746(7) Uani 1 1 d . . . . .
H29D H 0.305988 0.237050 0.080347 0.112 Uiso 1 1 calc R U . . .
H29E H 0.474182 0.222954 0.092381 0.112 Uiso 1 1 calc R U . . .
H29F H 0.422378 0.286192 0.027606 0.112 Uiso 1 1 calc R U . . .


_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
N16 C15 1.426(2) . ?
N16 C17 1.391(2) . ?
N16 C20 1.394(2) . ?
N9A C8A 1.406(2) . ?
N9A C10A 1.374(2) . ?
N9A C12A 1.454(3) . ?
N1 C2 1.399(2) . ?
N1 C10 1.377(3) . ?
N1 C29 1.464(3) . ?
N9 C8 1.395(2) . ?
N9 C10 1.373(3) . ?
N9 C12 1.462(3) . ?
O11 C10 1.224(2) . ?
N1A C10A 1.370(3) . ?
N1A C2A 1.389(3) . ?
N1A C29A 1.471(3) . ?
O11A C10A 1.224(2) . ?
N16A C20A 1.386(2) . ?
N16A C17A 1.395(2) . ?
N16A C15A 1.440(2) . ?
C7 C6 1.423(2) . ?
C7 C8 1.417(2) . ?
C7 C2 1.410(2) . ?
C6 C15 1.419(2) . ?
C6 C5 1.408(2) . ?
C15 C14 1.373(2) . ?
C8 C13 1.375(3) . ?
C18A C19A 1.443(3) . ?
C18A C17A 1.406(2) . ?
C18A C25A 1.395(3) . ?
C17 C18 1.412(2) . ?
C17 C28 1.387(3) . ?
C18 C19 1.439(3) . ?
C18 C25 1.395(3) . ?
C19A C20A 1.410(2) . ?
C19A C24A 1.400(2) . ?
C20 C19 1.406(2) . ?
C20 C21 1.388(3) . ?
C19 C24 1.398(2) . ?
C2 C3 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.363(3) . ?
C8A C7A 1.421(3) . ?
C8A C13A 1.374(3) . ?
C20A C21A 1.388(3) . ?
C7A C6A 1.427(2) . ?
C7A C2A 1.400(3) . ?
C17A C28A 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.363(3) . ?
C14A C13A 1.418(3) . ?
C13 H13 0.9300 . ?
C15A C6A 1.416(3) . ?
C6A C5A 1.395(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.377(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(3) . ?
C2A C3A 1.381(3) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.372(3) . ?
C13A H13A 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.376(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.396(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.372(3) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.377(3) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.375(3) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.393(3) . ?
C26A H26A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C26 H26 0.9300 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.400(3) . ?
C23 H23 0.9300 . ?
C23A H23A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.396(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4A H4A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?

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
C17 N16 C15 125.17(14) . . ?
C17 N16 C20 108.40(14) . . ?
C20 N16 C15 126.42(15) . . ?
C8A N9A C12A 118.62(17) . . ?
C10A N9A C8A 122.34(16) . . ?
C10A N9A C12A 119.02(17) . . ?
C2 N1 C29 119.34(18) . . ?
C10 N1 C2 123.53(16) . . ?
C10 N1 C29 117.13(17) . . ?
C8 N9 C12 118.75(18) . . ?
C10 N9 C8 123.67(16) . . ?
C10 N9 C12 117.58(17) . . ?
C10A N1A C2A 124.23(16) . . ?
C10A N1A C29A 116.75(18) . . ?
C2A N1A C29A 119.01(19) . . ?
C20A N16A C17A 108.45(15) . . ?
C20A N16A C15A 126.82(16) . . ?
C17A N16A C15A 124.73(15) . . ?
C8 C7 C6 120.24(15) . . ?
C2 C7 C6 119.44(15) . . ?
C2 C7 C8 120.32(15) . . ?
C15 C6 C7 118.21(15) . . ?
C5 C6 C7 118.70(15) . . ?
C5 C6 C15 123.08(15) . . ?
C6 C15 N16 119.46(15) . . ?
C14 C15 N16 120.42(15) . . ?
C14 C15 C6 120.09(15) . . ?
N9 C8 C7 117.51(16) . . ?
C13 C8 N9 122.81(16) . . ?
C13 C8 C7 119.67(15) . . ?
C17A C18A C19A 106.14(15) . . ?
C25A C18A C19A 134.52(17) . . ?
C25A C18A C17A 119.34(17) . . ?
N16 C17 C18 108.92(15) . . ?
C28 C17 N16 129.17(15) . . ?
C28 C17 C18 121.91(16) . . ?
C17 C18 C19 106.70(15) . . ?
C25 C18 C17 119.08(17) . . ?
C25 C18 C19 134.22(17) . . ?
C20A C19A C18A 107.46(15) . . ?
C24A C19A C18A 133.80(17) . . ?
C24A C19A C20A 118.73(18) . . ?
N16 C20 C19 108.87(16) . . ?
C21 C20 N16 129.09(17) . . ?
C21 C20 C19 122.04(17) . . ?
C20 C19 C18 107.12(14) . . ?
C24 C19 C18 133.73(18) . . ?
C24 C19 C20 119.16(18) . . ?
N1 C2 C7 117.64(16) . . ?
C3 C2 N1 121.81(17) . . ?
C3 C2 C7 120.53(16) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.37(16) . . ?
C4 C5 H5 119.8 . . ?
N9A C8A C7A 117.94(16) . . ?
C13A C8A N9A 122.39(18) . . ?
C13A C8A C7A 119.66(17) . . ?
N16A C20A C19A 108.58(16) . . ?
N16A C20A C21A 128.92(17) . . ?
C21A C20A C19A 122.49(17) . . ?
C8A C7A C6A 120.53(17) . . ?
C2A C7A C8A 120.34(17) . . ?
C2A C7A C6A 119.13(18) . . ?
N16A C17A C18A 109.34(16) . . ?
C28A C17A N16A 128.52(17) . . ?
C28A C17A C18A 122.13(18) . . ?
C17 C28 H28 121.3 . . ?
C27 C28 C17 117.50(17) . . ?
C27 C28 H28 121.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.47(16) . . ?
C13 C14 H14 119.3 . . ?
C15A C14A H14A 119.6 . . ?
C15A C14A C13A 120.73(17) . . ?
C13A C14A H14A 119.6 . . ?
N9 C10 N1 117.03(15) . . ?
O11 C10 N1 121.8(2) . . ?
O11 C10 N9 121.2(2) . . ?
C8 C13 C14 120.20(16) . . ?
C8 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14A C15A N16A 120.33(17) . . ?
C14A C15A C6A 121.39(17) . . ?
C6A C15A N16A 118.23(17) . . ?
C15A C6A C7A 117.57(17) . . ?
C5A C6A C7A 118.98(17) . . ?
C5A C6A C15A 123.45(18) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.29(17) . . ?
C4 C3 H3 120.4 . . ?
N1A C10A N9A 117.51(16) . . ?
O11A C10A N9A 120.9(2) . . ?
O11A C10A N1A 121.56(19) . . ?
C5 C4 C3 121.67(17) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 H21 121.3 . . ?
C18A C25A H25A 120.8 . . ?
C26A C25A C18A 118.48(19) . . ?
C26A C25A H25A 120.8 . . ?
C18 C25 H25 120.4 . . ?
C26 C25 C18 119.16(18) . . ?
C26 C25 H25 120.4 . . ?
N1A C2A C7A 117.56(17) . . ?
C3A C2A N1A 121.62(19) . . ?
C3A C2A C7A 120.82(19) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A C6A 120.49(19) . . ?
C4A C5A H5A 119.8 . . ?
C8A C13A C14A 120.07(18) . . ?
C8A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C20A C21A H21A 121.3 . . ?
C22A C21A C20A 117.35(19) . . ?
C22A C21A H21A 121.3 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.5(2) . . ?
C26 C27 H27 119.2 . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C17A C28A H28A 121.4 . . ?
C27A C28A C17A 117.24(19) . . ?
C27A C28A H28A 121.4 . . ?
C19A C24A H24A 120.6 . . ?
C23A C24A C19A 118.85(19) . . ?
C23A C24A H24A 120.6 . . ?
C28A C27A H27A 119.3 . . ?
C28A C27A C26A 121.5(2) . . ?
C26A C27A H27A 119.3 . . ?
C25A C26A C27A 121.3(2) . . ?
C25A C26A H26A 119.3 . . ?
C27A C26A H26A 119.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C25 C26 C27 120.82(19) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
N9A C12A H12D 109.5 . . ?
N9A C12A H12E 109.5 . . ?
N9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C21A C22A H22A 119.4 . . ?
C21A C22A C23A 121.3(2) . . ?
C23A C22A H22A 119.4 . . ?
C24 C23 C22 121.23(19) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C24A C23A C22A 121.3(2) . . ?
C24A C23A H23A 119.4 . . ?
C22A C23A H23A 119.4 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(2) . . ?
C4A C3A H3A 120.3 . . ?
N9 C12 H12A 109.5 . . ?
N9 C12 H12B 109.5 . . ?
N9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5A C4A C3A 121.2(2) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1A C29A H29D 109.5 . . ?
N1A C29A H29E 109.5 . . ?
N1A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

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
N16 C15 C14 C13 -178.79(17) . . . . ?
N16 C17 C18 C19 -0.10(19) . . . . ?
N16 C17 C18 C25 179.79(15) . . . . ?
N16 C17 C28 C27 -179.13(18) . . . . ?
N16 C20 C19 C18 0.18(19) . . . . ?
N16 C20 C19 C24 -179.85(16) . . . . ?
N16 C20 C21 C22 179.93(19) . . . . ?
N9A C8A C7A C6A 178.84(15) . . . . ?
N9A C8A C7A C2A -1.0(2) . . . . ?
N9A C8A C13A C14A -177.02(17) . . . . ?
N1 C2 C3 C4 178.89(18) . . . . ?
N9 C8 C13 C14 177.19(17) . . . . ?
N1A C2A C3A C4A -178.6(2) . . . . ?
N16A C20A C21A C22A -179.7(2) . . . . ?
N16A C17A C28A C27A 179.3(2) . . . . ?
N16A C15A C6A C7A -177.17(16) . . . . ?
N16A C15A C6A C5A 2.3(3) . . . . ?
C7 C6 C15 N16 179.43(14) . . . . ?
C7 C6 C15 C14 -2.4(3) . . . . ?
C7 C6 C5 C4 0.2(3) . . . . ?
C7 C8 C13 C14 -2.2(3) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C6 C7 C8 N9 -176.66(15) . . . . ?
C6 C7 C8 C13 2.8(3) . . . . ?
C6 C7 C2 N1 -178.79(15) . . . . ?
C6 C7 C2 C3 0.0(3) . . . . ?
C6 C15 C14 C13 3.0(3) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C15 N16 C17 C18 -178.40(15) . . . . ?
C15 N16 C17 C28 1.0(3) . . . . ?
C15 N16 C20 C19 178.35(15) . . . . ?
C15 N16 C20 C21 -2.6(3) . . . . ?
C15 C6 C5 C4 -178.53(17) . . . . ?
C15 C14 C13 C8 -0.7(3) . . . . ?
C8 N9 C10 N1 3.6(3) . . . . ?
C8 N9 C10 O11 -176.88(19) . . . . ?
C8 C7 C6 C15 -0.5(2) . . . . ?
C8 C7 C6 C5 -179.31(15) . . . . ?
C8 C7 C2 N1 0.3(2) . . . . ?
C8 C7 C2 C3 179.11(17) . . . . ?
C18A C19A C20A N16A -0.4(2) . . . . ?
C18A C19A C20A C21A -179.39(18) . . . . ?
C18A C19A C24A C23A -180.0(2) . . . . ?
C18A C17A C28A C27A 0.1(3) . . . . ?
C18A C25A C26A C27A 0.0(3) . . . . ?
C17 N16 C15 C6 108.62(19) . . . . ?
C17 N16 C15 C14 -69.5(2) . . . . ?
C17 N16 C20 C19 -0.24(19) . . . . ?
C17 N16 C20 C21 178.85(18) . . . . ?
C17 C18 C19 C20 -0.05(19) . . . . ?
C17 C18 C19 C24 180.0(2) . . . . ?
C17 C18 C25 C26 -0.8(3) . . . . ?
C17 C28 C27 C26 -0.3(3) . . . . ?
C18 C17 C28 C27 0.2(3) . . . . ?
C18 C19 C24 C23 179.9(2) . . . . ?
C18 C25 C26 C27 0.7(3) . . . . ?
C19A C18A C17A N16A 1.3(2) . . . . ?
C19A C18A C17A C28A -179.34(18) . . . . ?
C19A C18A C25A C26A 179.38(19) . . . . ?
C19A C20A C21A C22A -0.9(3) . . . . ?
C19A C24A C23A C22A -0.7(4) . . . . ?
C20 N16 C15 C6 -69.7(2) . . . . ?
C20 N16 C15 C14 112.1(2) . . . . ?
C20 N16 C17 C18 0.21(19) . . . . ?
C20 N16 C17 C28 179.63(18) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C19 C18 C25 C26 179.07(19) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C24 C23 C22 -0.7(3) . . . . ?
C2 N1 C10 N9 1.4(3) . . . . ?
C2 N1 C10 O11 -178.04(19) . . . . ?
C2 C7 C6 C15 178.66(15) . . . . ?
C2 C7 C6 C5 -0.2(2) . . . . ?
C2 C7 C8 N9 4.2(2) . . . . ?
C2 C7 C8 C13 -176.36(17) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C5 C6 C15 N16 -1.8(3) . . . . ?
C5 C6 C15 C14 176.39(17) . . . . ?
C8A N9A C10A N1A -3.4(3) . . . . ?
C8A N9A C10A O11A 177.11(19) . . . . ?
C8A C7A C6A C15A -0.8(3) . . . . ?
C8A C7A C6A C5A 179.74(18) . . . . ?
C8A C7A C2A N1A -0.9(3) . . . . ?
C8A C7A C2A C3A -179.97(19) . . . . ?
C20A N16A C17A C18A -1.6(2) . . . . ?
C20A N16A C17A C28A 179.1(2) . . . . ?
C20A N16A C15A C14A 79.3(3) . . . . ?
C20A N16A C15A C6A -103.1(2) . . . . ?
C20A C19A C24A C23A 0.7(3) . . . . ?
C20A C21A C22A C23A 0.9(4) . . . . ?
C7A C8A C13A C14A 2.4(3) . . . . ?
C7A C6A C5A C4A 0.0(3) . . . . ?
C7A C2A C3A C4A 0.5(4) . . . . ?
C17A N16A C20A C19A 1.3(2) . . . . ?
C17A N16A C20A C21A -179.9(2) . . . . ?
C17A N16A C15A C14A -99.6(2) . . . . ?
C17A N16A C15A C6A 77.9(3) . . . . ?
C17A C18A C19A C20A -0.56(19) . . . . ?
C17A C18A C19A C24A -180.0(2) . . . . ?
C17A C18A C25A C26A -0.9(3) . . . . ?
C17A C28A C27A C26A -1.0(3) . . . . ?
C28 C17 C18 C19 -179.57(16) . . . . ?
C28 C17 C18 C25 0.3(3) . . . . ?
C28 C27 C26 C25 -0.1(3) . . . . ?
C14A C15A C6A C7A 0.4(3) . . . . ?
C14A C15A C6A C5A 179.8(2) . . . . ?
C10 N1 C2 C7 -3.3(3) . . . . ?
C10 N1 C2 C3 177.93(19) . . . . ?
C10 N9 C8 C7 -6.4(3) . . . . ?
C10 N9 C8 C13 174.19(18) . . . . ?
C15A N16A C20A C19A -177.83(18) . . . . ?
C15A N16A C20A C21A 1.0(3) . . . . ?
C15A N16A C17A C18A 177.48(17) . . . . ?
C15A N16A C17A C28A -1.8(3) . . . . ?
C15A C14A C13A C8A -2.8(3) . . . . ?
C15A C6A C5A C4A -179.4(2) . . . . ?
C6A C7A C2A N1A 179.27(17) . . . . ?
C6A C7A C2A C3A 0.2(3) . . . . ?
C6A C5A C4A C3A 0.6(4) . . . . ?
C10A N9A C8A C7A 3.2(2) . . . . ?
C10A N9A C8A C13A -177.36(18) . . . . ?
C10A N1A C2A C7A 0.8(3) . . . . ?
C10A N1A C2A C3A 179.9(2) . . . . ?
C21 C20 C19 C18 -178.99(17) . . . . ?
C21 C20 C19 C24 1.0(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C25A C18A C19A C20A 179.1(2) . . . . ?
C25A C18A C19A C24A -0.3(4) . . . . ?
C25A C18A C17A N16A -178.41(17) . . . . ?
C25A C18A C17A C28A 0.9(3) . . . . ?
C25 C18 C19 C20 -179.92(19) . . . . ?
C25 C18 C19 C24 0.1(4) . . . . ?
C2A N1A C10A N9A 1.3(3) . . . . ?
C2A N1A C10A O11A -179.2(2) . . . . ?
C2A C7A C6A C15A 179.08(17) . . . . ?
C2A C7A C6A C5A -0.4(3) . . . . ?
C2A C3A C4A C5A -0.9(4) . . . . ?
C13A C8A C7A C6A -0.6(3) . . . . ?
C13A C8A C7A C2A 179.55(17) . . . . ?
C13A C14A C15A N16A 178.91(17) . . . . ?
C13A C14A C15A C6A 1.4(3) . . . . ?
C21A C22A C23A C24A -0.2(4) . . . . ?
C28A C27A C26A C25A 1.0(4) . . . . ?
C24A C19A C20A N16A 179.08(18) . . . . ?
C24A C19A C20A C21A 0.1(3) . . . . ?
C12A N9A C8A C7A -178.55(16) . . . . ?
C12A N9A C8A C13A 0.9(3) . . . . ?
C12A N9A C10A N1A 178.43(17) . . . . ?
C12A N9A C10A O11A -1.1(3) . . . . ?
C12 N9 C8 C7 173.75(19) . . . . ?
C12 N9 C8 C13 -5.7(3) . . . . ?
C12 N9 C10 N1 -176.5(2) . . . . ?
C12 N9 C10 O11 3.0(3) . . . . ?
C29 N1 C2 C7 176.73(19) . . . . ?
C29 N1 C2 C3 -2.0(3) . . . . ?
C29 N1 C10 N9 -178.6(2) . . . . ?
C29 N1 C10 O11 1.9(3) . . . . ?
C29A N1A C10A N9A 179.89(19) . . . . ?
C29A N1A C10A O11A -0.6(3) . . . . ?
C29A N1A C2A C7A -177.79(19) . . . . ?
C29A N1A C2A C3A 1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.824
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
