# 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 2024

####################################################################### 
# 
# 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_kskkc054_auto
_database_code_depnum_ccdc_archive 'CCDC 2287413'
loop_
_audit_author_name
_audit_author_address
'Koushik sarkar'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
8,10-dimethyl-12-(4-nitrophenyl)-7a,8,11a,12-tetrahydro-9H-benzo[5,6]chromeno[2,3-d]pyrimidine-9,11(10H)-dione
_chemical_formula_moiety         'C23 H17 N3 O5'
_chemical_formula_sum            'C23 H17 N3 O5'
_chemical_formula_weight         415.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.31509(6)
_cell_length_b                   19.69557(13)
_cell_length_c                   20.17380(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3701.21(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32945
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.0230
_cell_measurement_theta_min      2.1730
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_preparation       'Crystal was prepared from ethylacetate'
_exptl_crystal_recrystallization_method 
'crystal was prepared from ethyl acetate solvent'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         4.383
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 127.00   0.50    0.20    --   96.67-145.00-120.00  166
  2  ω     41.00 100.00   0.50    0.20    --   41.08-138.00-150.00  118
  3  ω    -83.00 -14.00   0.50    0.20    --  -82.50  68.00-140.00  138
  4  ω    -65.00  27.00   0.50    0.20    --  -41.08  68.00-140.00  184
  5  ω    -68.00  28.00   0.50    0.20    --  -41.08  77.00 -22.00  192
  6  ω   -105.00 -14.00   0.50    0.20    --  -82.50  77.00  92.00  182
  7  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
  8  ω     14.00 110.00   0.50    0.20    --   41.08  77.00  92.00  192
  9  ω     70.00 165.00   0.50    0.20    --   96.67  77.00  92.00  190
 10  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 120.00  190
 11  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 -22.00  190
 12  ω     14.00 110.00   0.50    0.20    --   41.08  77.00 -90.00  192
 13  ω     17.00 109.00   0.50    0.20    --   41.08  68.00-140.00  184
 14  ω     73.00 165.00   0.50    0.20    --   96.67  68.00-180.00  184
 15  ω     73.00 165.00   0.50    0.20    --   96.67  68.00-140.00  184
 16  ω     82.00 167.00   0.50    0.20    --   96.67  25.00  30.00  170
 17  ω     82.00 167.00   0.50    0.20    --   96.67  25.00 -60.00  170
 18  ω     75.00 164.00   0.50    0.20    --   96.67  59.00  30.00  178
 19  ω     75.00 164.00   0.50    0.20    --   96.67  59.00  60.00  178
 20  ω     75.00 164.00   0.50    0.20    --   96.67  59.00 150.00  178
 21  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 120.00   54
 22  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00  85.00  108
 23  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00 120.00   78
 24  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00  30.00   78
 25  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00   0.00   78
 26  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00 -33.00  154
 27  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00-147.00  154
 28  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00-150.00   78
 29  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00-120.00   78
 30  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-120.00   54
 31  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -90.00   54
 32  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  90.00   54
 33  ω    -27.00  68.00   0.50    0.20    --   41.08 -77.00 -33.00  190
 34  ω    -27.00  65.00   0.50    0.20    --   41.08 -68.00  85.00  184
 35  ω    -29.00  31.00   0.50    0.20    --   41.08 -25.00 120.00  120
 36  ω    -27.00  68.00   0.50    0.20    --   41.08 -77.00-147.00  190
 37  ω    -34.00  24.00   0.50    0.20    --   41.08 -12.00-180.00  116
 38  ω   -110.00 -14.00   0.50    0.20    --  -41.08 -77.00-120.00  192
 39  ω   -108.00 -18.00   0.50    0.20    --  -41.08 -64.00 -90.00  180
 40  ω   -110.00 -14.00   0.50    0.20    --  -41.08 -77.00   0.00  192
 41  ω   -109.00 -17.00   0.50    0.20    --  -41.08 -68.00  85.00  184
 42  ω   -108.00 -18.00   0.50    0.20    --  -41.08 -64.00 150.00  180
 43  ω   -110.00 -14.00   0.50    0.20    --  -41.08 -77.00 120.00  192
 44  ω   -108.00 -22.00   0.50    0.20    --  -41.08 -50.00   0.00  172
 45  ω   -107.00 -26.00   0.50    0.20    --  -41.08 -38.00-180.00  162
 46  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-147.00  192
 47  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -33.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118889000
_diffrn_orient_matrix_UB_12      -0.0570682000
_diffrn_orient_matrix_UB_13      0.0519260000
_diffrn_orient_matrix_UB_21      0.1383998000
_diffrn_orient_matrix_UB_22      -0.0324671000
_diffrn_orient_matrix_UB_23      -0.0272352000
_diffrn_orient_matrix_UB_31      0.0896869000
_diffrn_orient_matrix_UB_32      0.0425318000
_diffrn_orient_matrix_UB_33      0.0489333000
_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              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          no
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3241
_reflns_number_total             3378
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00147(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+1.7747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          no
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H31A,H31B,H31C} of C31
 At 1.5 times of:
  {H30A,H30B,H30C} of C30
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C3(H3), C24(H24), C18(H18), C23(H23), C21(H21), C16(H16),
 C20(H20), C2(H2)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O5 O 0.10782(10) 0.00460(4) 0.85492(5) 0.0180(2) Uani 1 1 d . . . . .
O29 O -0.31370(11) -0.05321(5) 0.95178(5) 0.0251(2) Uani 1 1 d . . . . .
O28 O -0.11919(10) 0.15202(5) 1.00714(5) 0.0203(2) Uani 1 1 d . . . . .
O27 O -0.12842(12) 0.40450(5) 0.77529(5) 0.0287(3) Uani 1 1 d . . . . .
N9 N -0.21666(12) 0.04938(5) 0.98022(5) 0.0175(3) Uani 1 1 d . . . . .
N25 N -0.13324(12) 0.34530(6) 0.75629(6) 0.0197(3) Uani 1 1 d . . . . .
O26 O -0.19433(13) 0.32747(5) 0.70542(5) 0.0334(3) Uani 1 1 d . . . . .
N7 N -0.10036(12) -0.02327(5) 0.90481(5) 0.0174(3) Uani 1 1 d . . . . .
C10 C -0.10971(14) 0.09939(6) 0.97519(6) 0.0165(3) Uani 1 1 d . . . . .
C15 C 0.41341(14) 0.19884(6) 0.91537(6) 0.0161(3) Uani 1 1 d . . . . .
H15 H 0.337278 0.221799 0.937262 0.019 Uiso 1 1 calc R U . . .
C8 C -0.21778(14) -0.01162(7) 0.94610(6) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.38716(13) 0.13541(6) 0.88433(6) 0.0149(3) Uani 1 1 d . . . . .
C12 C 0.12153(13) 0.13720(6) 0.91810(6) 0.0142(3) Uani 1 1 d . . . . .
H12 H 0.152745 0.156648 0.961560 0.017 Uiso 1 1 calc R U . . .
C17 C 0.66272(14) 0.19493(7) 0.88188(7) 0.0192(3) Uani 1 1 d . . . . .
H17 H 0.755340 0.215120 0.881685 0.023 Uiso 1 1 calc R U . . .
C6 C 0.00558(14) 0.02464(6) 0.89796(6) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.34795(15) 0.00975(7) 0.81964(6) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.332350 -0.032337 0.797796 0.022 Uiso 1 1 calc R U . . .
C13 C 0.24938(14) 0.10361(6) 0.88522(6) 0.0151(3) Uani 1 1 d . . . . .
C4 C 0.23579(14) 0.04201(6) 0.85393(6) 0.0157(3) Uani 1 1 d . . . . .
C22 C -0.06252(14) 0.29362(6) 0.79715(7) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.06119(13) 0.19452(6) 0.87496(6) 0.0143(3) Uani 1 1 d . . . . .
C24 C 0.04312(13) 0.26017(6) 0.89952(6) 0.0168(3) Uani 1 1 d . . . . .
H24 H 0.073468 0.270589 0.943316 0.020 Uiso 1 1 calc R U . . .
C11 C 0.00679(13) 0.08434(6) 0.93062(6) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.64035(14) 0.13387(7) 0.85071(7) 0.0182(3) Uani 1 1 d . . . . .
H18 H 0.717960 0.112126 0.828743 0.022 Uiso 1 1 calc R U . . .
C23 C -0.01881(14) 0.31048(6) 0.86062(7) 0.0177(3) Uani 1 1 d . . . . .
H23 H -0.030836 0.355287 0.877161 0.021 Uiso 1 1 calc R U . . .
C21 C -0.04447(14) 0.22919(7) 0.77069(6) 0.0183(3) Uani 1 1 d . . . . .
H21 H -0.074628 0.219099 0.726796 0.022 Uiso 1 1 calc R U . . .
C1 C 0.50342(14) 0.10289(6) 0.85086(6) 0.0162(3) Uani 1 1 d . . . . .
C16 C 0.54804(14) 0.22735(7) 0.91404(6) 0.0178(3) Uani 1 1 d . . . . .
H16 H 0.563755 0.269764 0.935269 0.021 Uiso 1 1 calc R U . . .
C20 C 0.01864(14) 0.18011(6) 0.81000(6) 0.0173(3) Uani 1 1 d . . . . .
H20 H 0.033370 0.135832 0.792608 0.021 Uiso 1 1 calc R U . . .
C2 C 0.47946(14) 0.03994(7) 0.81828(6) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.556175 0.018631 0.795260 0.022 Uiso 1 1 calc R U . . .
C31 C -0.09030(15) -0.08832(7) 0.86922(7) 0.0214(3) Uani 1 1 d . . . . .
H31A H -0.091387 -0.079925 0.821340 0.026 Uiso 1 1 calc R U . . .
H31B H -0.172076 -0.117098 0.881236 0.026 Uiso 1 1 calc R U . . .
H31C H -0.000722 -0.111249 0.881381 0.026 Uiso 1 1 calc R U . . .
C30 C -0.34234(15) 0.06517(7) 1.02170(7) 0.0217(3) Uani 1 1 d . . . . .
H30A H -0.311104 0.089553 1.061515 0.033 Uiso 1 1 calc R U . . .
H30B H -0.390178 0.022880 1.034633 0.033 Uiso 1 1 calc R U . . .
H30C H -0.409381 0.093587 0.996568 0.033 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
O5 C6 1.3478(16) . ?
O5 C4 1.4015(15) . ?
O29 C8 1.2175(16) . ?
O28 C10 1.2239(16) . ?
O27 N25 1.2282(15) . ?
N9 C10 1.4047(17) . ?
N9 C8 1.3847(17) . ?
N9 C30 1.4723(17) . ?
N25 O26 1.2247(16) . ?
N25 C22 1.4661(16) . ?
N7 C8 1.3938(17) . ?
N7 C6 1.3724(17) . ?
N7 C31 1.4717(17) . ?
C10 C11 1.4400(18) . ?
C15 H15 0.9500 . ?
C15 C14 1.4187(18) . ?
C15 C16 1.3744(18) . ?
C14 C13 1.4282(18) . ?
C14 C1 1.4280(18) . ?
C12 H12 1.0000 . ?
C12 C13 1.5153(17) . ?
C12 C19 1.5322(17) . ?
C12 C11 1.5134(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3730(19) . ?
C17 C16 1.4036(19) . ?
C6 C11 1.3478(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4049(19) . ?
C3 C2 1.3620(19) . ?
C13 C4 1.3735(18) . ?
C22 C23 1.3841(19) . ?
C22 C21 1.3869(18) . ?
C19 C24 1.3950(18) . ?
C19 C20 1.3980(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.3895(19) . ?
C18 H18 0.9500 . ?
C18 C1 1.4139(18) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.3818(19) . ?
C1 C2 1.4208(18) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C2 H2 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 O5 C4 117.14(10) . . ?
C10 N9 C30 117.19(11) . . ?
C8 N9 C10 125.30(11) . . ?
C8 N9 C30 117.38(11) . . ?
O27 N25 C22 117.85(11) . . ?
O26 N25 O27 123.41(11) . . ?
O26 N25 C22 118.74(11) . . ?
C8 N7 C31 119.00(11) . . ?
C6 N7 C8 120.76(11) . . ?
C6 N7 C31 120.24(11) . . ?
O28 C10 N9 120.31(12) . . ?
O28 C10 C11 123.89(12) . . ?
N9 C10 C11 115.80(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.57(12) . . ?
O29 C8 N9 122.85(12) . . ?
O29 C8 N7 121.43(12) . . ?
N9 C8 N7 115.72(11) . . ?
C15 C14 C13 122.38(11) . . ?
C15 C14 C1 118.23(12) . . ?
C1 C14 C13 119.39(11) . . ?
C13 C12 H12 108.8 . . ?
C13 C12 C19 111.18(10) . . ?
C19 C12 H12 108.8 . . ?
C11 C12 H12 108.8 . . ?
C11 C12 C13 109.13(10) . . ?
C11 C12 C19 110.04(10) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.65(12) . . ?
C16 C17 H17 120.2 . . ?
O5 C6 N7 111.81(11) . . ?
O5 C6 C11 124.37(12) . . ?
C11 C6 N7 123.81(12) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.78(12) . . ?
C14 C13 C12 121.35(11) . . ?
C4 C13 C14 117.68(12) . . ?
C4 C13 C12 120.96(11) . . ?
O5 C4 C3 113.69(11) . . ?
C13 C4 O5 122.43(11) . . ?
C13 C4 C3 123.86(12) . . ?
C23 C22 N25 119.06(11) . . ?
C23 C22 C21 122.68(12) . . ?
C21 C22 N25 118.25(11) . . ?
C24 C19 C12 121.69(11) . . ?
C24 C19 C20 119.14(11) . . ?
C20 C19 C12 119.13(11) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.70(12) . . ?
C23 C24 H24 119.7 . . ?
C10 C11 C12 119.66(11) . . ?
C6 C11 C10 118.59(12) . . ?
C6 C11 C12 121.63(12) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C1 120.93(12) . . ?
C1 C18 H18 119.5 . . ?
C22 C23 C24 118.26(12) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C22 C21 H21 121.0 . . ?
C20 C21 C22 118.09(12) . . ?
C20 C21 H21 121.0 . . ?
C18 C1 C14 119.44(12) . . ?
C18 C1 C2 121.15(12) . . ?
C2 C1 C14 119.41(12) . . ?
C15 C16 C17 121.17(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.11(12) . . ?
C21 C20 H20 119.4 . . ?
C3 C2 C1 120.86(12) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O5 C6 C11 C10 179.89(11) . . . . ?
O5 C6 C11 C12 4.01(19) . . . . ?
O28 C10 C11 C12 -3.93(19) . . . . ?
O28 C10 C11 C6 -179.89(12) . . . . ?
O27 N25 C22 C23 12.61(18) . . . . ?
O27 N25 C22 C21 -168.49(12) . . . . ?
N9 C10 C11 C12 175.60(10) . . . . ?
N9 C10 C11 C6 -0.37(17) . . . . ?
N25 C22 C23 C24 177.61(11) . . . . ?
N25 C22 C21 C20 -178.24(11) . . . . ?
O26 N25 C22 C23 -167.07(12) . . . . ?
O26 N25 C22 C21 11.83(18) . . . . ?
N7 C6 C11 C10 -0.33(19) . . . . ?
N7 C6 C11 C12 -176.21(11) . . . . ?
C10 N9 C8 O29 -179.42(12) . . . . ?
C10 N9 C8 N7 1.27(18) . . . . ?
C15 C14 C13 C12 1.72(18) . . . . ?
C15 C14 C13 C4 -179.66(11) . . . . ?
C15 C14 C1 C18 1.19(18) . . . . ?
C15 C14 C1 C2 -178.83(11) . . . . ?
C8 N9 C10 O28 179.40(12) . . . . ?
C8 N9 C10 C11 -0.14(18) . . . . ?
C8 N7 C6 O5 -178.64(11) . . . . ?
C8 N7 C6 C11 1.55(19) . . . . ?
C14 C15 C16 C17 0.29(19) . . . . ?
C14 C13 C4 O5 176.35(11) . . . . ?
C14 C13 C4 C3 -1.99(18) . . . . ?
C14 C1 C2 C3 -1.20(19) . . . . ?
C12 C13 C4 O5 -5.03(18) . . . . ?
C12 C13 C4 C3 176.63(12) . . . . ?
C12 C19 C24 C23 -176.58(11) . . . . ?
C12 C19 C20 C21 175.99(11) . . . . ?
C17 C18 C1 C14 -0.46(19) . . . . ?
C17 C18 C1 C2 179.56(12) . . . . ?
C6 O5 C4 C3 166.34(11) . . . . ?
C6 O5 C4 C13 -12.16(17) . . . . ?
C6 N7 C8 O29 178.76(12) . . . . ?
C6 N7 C8 N9 -1.92(17) . . . . ?
C13 C14 C1 C18 -179.14(11) . . . . ?
C13 C14 C1 C2 0.84(18) . . . . ?
C13 C12 C19 C24 -125.91(12) . . . . ?
C13 C12 C19 C20 56.29(15) . . . . ?
C13 C12 C11 C10 165.07(11) . . . . ?
C13 C12 C11 C6 -19.09(16) . . . . ?
C4 O5 C6 N7 -167.01(10) . . . . ?
C4 O5 C6 C11 12.80(17) . . . . ?
C4 C3 C2 C1 0.00(19) . . . . ?
C22 C21 C20 C19 0.97(19) . . . . ?
C19 C12 C13 C14 76.30(14) . . . . ?
C19 C12 C13 C4 -102.28(13) . . . . ?
C19 C12 C11 C10 -72.68(14) . . . . ?
C19 C12 C11 C6 103.16(14) . . . . ?
C19 C24 C23 C22 0.30(19) . . . . ?
C24 C19 C20 C21 -1.87(19) . . . . ?
C11 C12 C13 C14 -162.14(11) . . . . ?
C11 C12 C13 C4 19.28(15) . . . . ?
C11 C12 C19 C24 113.06(13) . . . . ?
C11 C12 C19 C20 -64.74(14) . . . . ?
C18 C17 C16 C15 0.5(2) . . . . ?
C18 C1 C2 C3 178.78(12) . . . . ?
C23 C22 C21 C20 0.6(2) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C1 C14 C13 C12 -177.93(11) . . . . ?
C1 C14 C13 C4 0.69(18) . . . . ?
C16 C15 C14 C13 179.23(12) . . . . ?
C16 C15 C14 C1 -1.11(18) . . . . ?
C16 C17 C18 C1 -0.38(19) . . . . ?
C20 C19 C24 C23 1.22(19) . . . . ?
C2 C3 C4 O5 -176.79(11) . . . . ?
C2 C3 C4 C13 1.7(2) . . . . ?
C31 N7 C8 O29 -2.13(19) . . . . ?
C31 N7 C8 N9 177.19(11) . . . . ?
C31 N7 C6 O5 2.26(16) . . . . ?
C31 N7 C6 C11 -177.55(12) . . . . ?
C30 N9 C10 O28 3.74(17) . . . . ?
C30 N9 C10 C11 -175.80(11) . . . . ?
C30 N9 C8 O29 -3.77(19) . . . . ?
C30 N9 C8 N7 176.92(11) . . . . ?

_olex2_exptl_crystal_mounting_method 'crystal mounted fron rigako instrument'
_olex2_submission_original_sample_id SD10054
_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 1.742
_oxdiff_exptl_absorpt_empirical_full_min 0.543
