# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 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_BBVB_300_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2356874'
loop_
_audit_author_name
_audit_author_address
'Vijay Babu Pathi'
;CSIR IICB
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C21 H14 N4 O2'
_chemical_formula_sum            'C21 H14 N4 O2'
_chemical_formula_weight         354.371
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.3072(3)
_cell_length_b                   10.6416(4)
_cell_length_c                   12.3542(4)
_cell_angle_alpha                65.804(1)
_cell_angle_beta                 74.301(2)
_cell_angle_gamma                72.465(2)
_cell_volume                     823.52(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      66.550
_cell_measurement_theta_min      6.648
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1199 after correction.
The Ratio of minimum to maximum transmission is 0.5611.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       needle
_exptl_crystal_F_000             369.277
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.9816
_diffrn_reflns_Laue_measured_fraction_max 0.9816
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29889
_diffrn_reflns_point_group_measured_fraction_full 0.9816
_diffrn_reflns_point_group_measured_fraction_max 0.9816
_diffrn_reflns_theta_full        66.8829
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         6.65
_diffrn_ambient_temperature      297.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.9816
_diffrn_measured_fraction_theta_max 0.9816
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2232
_reflns_number_total             2878
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2014/5(Sheldrick 2014)'
_refine_diff_density_max         0.4346
_refine_diff_density_min         -0.2925
_refine_diff_density_rms         0.0802
_refine_ls_d_res_high            0.8382
_refine_ls_d_res_low             6.6589
_refine_ls_extinction_coef       0.33(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.2779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1107
_refine_ls_restrained_S_all      1.2767
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3116
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O001-C00D
 with sigma of 0.02
 O003-C00J
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O001, O003
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00R, C00M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00b)
4.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
O001 O 0.6056(4) 0.7018(2) 0.4258(2) 0.0990(9) Uani 1.000000 D U
O003 O 0.8484(4) 0.0586(2) 0.6953(2) 0.1068(9) Uani 1.000000 D U
N002 N 0.6906(3) 0.4859(2) 0.5718(2) 0.0638(7) Uani 1.000000 . .
N004 N 0.5659(3) 0.4580(2) 0.7782(2) 0.0698(7) Uani 1.000000 . .
N005 N 0.7148(3) 0.2611(2) 0.7329(2) 0.0687(7) Uani 1.000000 . .
N006 N 0.0432(4) 0.1883(3) 0.9631(3) 0.0878(9) Uani 1.000000 . .
C00A C 0.8135(4) 0.4198(3) 0.4889(3) 0.0656(8) Uani 1.000000 . .
C00B C 0.8761(4) 0.2731(3) 0.5315(3) 0.0720(8) Uani 1.000000 . .
C00C C 0.4919(4) 0.6020(3) 0.7449(2) 0.0665(8) Uani 1.000000 . .
C00D C 0.6012(4) 0.6322(3) 0.5316(3) 0.0696(8) Uani 1.000000 D .
C00E C 0.3533(4) 0.1293(3) 0.8472(3) 0.0725(8) Uani 1.000000 . .
H00E H 0.4253(4) 0.0882(3) 0.7909(3) 0.0870(10) Uiso 1.000000 R .
C00F C 0.1562(4) 0.1366(3) 0.8808(3) 0.0762(9) Uani 1.000000 . .
H00F H 0.0982(4) 0.1028(3) 0.8430(3) 0.0915(10) Uiso 1.000000 R .
C00G C 0.6579(4) 0.1802(3) 0.8630(3) 0.0750(9) Uani 1.000000 . .
H00a H 0.7294(4) 0.0830(3) 0.8814(3) 0.0900(10) Uiso 1.000000 R .
H00b H 0.6939(4) 0.2195(3) 0.9106(3) 0.0900(10) Uiso 1.000000 R .
C00H C 0.3994(4) 0.6604(3) 0.8343(3) 0.0803(9) Uani 1.000000 . .
H00H H 0.3889(4) 0.6024(3) 0.9150(3) 0.0964(11) Uiso 1.000000 R .
C00I C 0.3251(5) 0.8016(3) 0.8030(3) 0.0834(10) Uani 1.000000 . .
H00I H 0.2659(5) 0.8395(3) 0.8629(3) 0.1000(11) Uiso 1.000000 R .
C00J C 0.8126(4) 0.1874(3) 0.6575(3) 0.0755(9) Uani 1.000000 D .
C00K C 0.3361(5) 0.8897(3) 0.6838(3) 0.0835(9) Uani 1.000000 . .
H00K H 0.2848(5) 0.9861(3) 0.6640(3) 0.1002(11) Uiso 1.000000 R .
C00L C 0.4232(4) 0.8349(3) 0.5941(3) 0.0771(9) Uani 1.000000 . .
H00L H 0.4283(4) 0.8936(3) 0.5136(3) 0.0925(10) Uiso 1.000000 R .
C00M C 0.3272(5) 0.2380(4) 0.9840(3) 0.0855(10) Uani 1.000000 . U
H00M H 0.3805(5) 0.2744(4) 1.0223(3) 0.1026(12) Uiso 1.000000 R .
C00N C 1.0588(5) 0.2766(4) 0.3380(3) 0.0885(10) Uani 1.000000 . .
H00N H 1.1384(5) 0.2297(4) 0.2872(3) 0.1062(12) Uiso 1.000000 R .
C00O C 0.9971(4) 0.2039(3) 0.4564(3) 0.0823(9) Uani 1.000000 . .
H00O H 1.0374(4) 0.1061(3) 0.4869(3) 0.0988(11) Uiso 1.000000 R .
C00P C 0.8793(4) 0.4943(3) 0.3683(3) 0.0782(9) Uani 1.000000 . .
H00P H 0.8421(4) 0.5922(3) 0.3372(3) 0.0939(11) Uiso 1.000000 R .
C00Q C 0.9991(5) 0.4221(4) 0.2959(3) 0.0868(10) Uani 1.000000 . .
H00Q H 1.0417(5) 0.4729(4) 0.2158(3) 0.1042(12) Uiso 1.000000 R .
C00R C 0.1320(5) 0.2380(4) 1.0122(3) 0.0925(10) Uani 1.000000 . U
H00R H 0.0567(5) 0.2757(4) 1.0701(3) 0.1110(13) Uiso 1.000000 R .
C007 C 0.4436(4) 0.1834(3) 0.8979(2) 0.0687(8) Uani 1.000000 . .
C008 C 0.5040(4) 0.6902(3) 0.6250(3) 0.0665(8) Uani 1.000000 . .
C009 C 0.6542(4) 0.4077(3) 0.6948(2) 0.0634(7) Uani 1.000000 . .


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
O001 C00D 1.207(4) . ?
O003 C00J 1.221(4) . ?
N002 C00A 1.437(3) . ?
N002 C00D 1.424(4) . ?
N002 C009 1.396(3) . ?
N004 C00C 1.383(3) . ?
N004 C009 1.284(3) . ?
N005 C00G 1.489(3) . ?
N005 C00J 1.376(4) . ?
N005 C009 1.395(3) . ?
N006 C00F 1.322(4) . ?
N006 C00R 1.323(4) . ?
C00A C00B 1.396(4) . ?
C00A C00P 1.397(4) . ?
C00B C00J 1.473(4) . ?
C00B C00O 1.382(4) . ?
C00C C00H 1.402(4) . ?
C00C C008 1.387(4) . ?
C00D C008 1.446(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.374(4) . ?
C00E C007 1.381(4) . ?
C00F H00F 0.9300 . ?
C00G H00a 0.9700 . ?
C00G H00b 0.9700 . ?
C00G C007 1.501(4) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.360(4) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.379(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.378(4) . ?
C00L H00L 0.9300 . ?
C00L C008 1.399(4) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.374(4) . ?
C00M C007 1.382(4) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.366(5) . ?
C00N C00Q 1.383(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.375(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D N002 C00A 121.3(2) . . ?
C009 N002 C00A 120.7(2) . . ?
C009 N002 C00D 118.0(2) . . ?
C009 N004 C00C 118.2(2) . . ?
C00J N005 C00G 118.6(2) . . ?
C009 N005 C00G 116.9(2) . . ?
C009 N005 C00J 124.4(2) . . ?
C00R N006 C00F 115.2(3) . . ?
C00B C00A N002 118.4(3) . . ?
C00P C00A N002 123.7(3) . . ?
C00P C00A C00B 117.8(3) . . ?
C00J C00B C00A 121.0(2) . . ?
C00O C00B C00A 121.0(3) . . ?
C00O C00B C00J 118.1(3) . . ?
C00H C00C N004 119.4(3) . . ?
C008 C00C N004 121.6(2) . . ?
C008 C00C C00H 119.0(3) . . ?
N002 C00D O001 121.3(2) . . ?
C008 C00D O001 122.8(3) . . ?
C008 C00D N002 115.9(2) . . ?
C00F C00E H00E 120.30(16) . . ?
C007 C00E H00E 120.30(17) . . ?
C007 C00E C00F 119.4(3) . . ?
C00E C00F N006 124.7(3) . . ?
H00F C00F N006 117.65(16) . . ?
H00F C00F C00E 117.65(16) . . ?
H00a C00G N005 109.09(14) . . ?
H00b C00G N005 109.09(14) . . ?
H00b C00G H00a 107.8 . . ?
C007 C00G N005 112.5(2) . . ?
C007 C00G H00a 109.09(14) . . ?
C007 C00G H00b 109.09(16) . . ?
H00H C00H C00C 119.95(18) . . ?
C00I C00H C00C 120.1(3) . . ?
C00I C00H H00H 119.95(18) . . ?
H00I C00I C00H 119.42(18) . . ?
C00K C00I C00H 121.2(3) . . ?
C00K C00I H00I 119.42(16) . . ?
N005 C00J O003 121.1(3) . . ?
C00B C00J O003 122.9(3) . . ?
C00B C00J N005 115.9(2) . . ?
H00K C00K C00I 120.02(16) . . ?
C00L C00K C00I 120.0(3) . . ?
C00L C00K H00K 120.02(19) . . ?
H00L C00L C00K 120.25(19) . . ?
C008 C00L C00K 119.5(3) . . ?
C008 C00L H00L 120.25(17) . . ?
C00R C00M H00M 120.43(18) . . ?
C007 C00M H00M 120.43(17) . . ?
C007 C00M C00R 119.1(3) . . ?
C00O C00N H00N 121.02(18) . . ?
C00Q C00N H00N 121.02(18) . . ?
C00Q C00N C00O 118.0(3) . . ?
C00N C00O C00B 121.2(3) . . ?
H00O C00O C00B 119.42(19) . . ?
H00O C00O C00N 119.42(18) . . ?
H00P C00P C00A 120.16(17) . . ?
C00Q C00P C00A 119.7(3) . . ?
C00Q C00P H00P 120.2(2) . . ?
C00P C00Q C00N 122.4(3) . . ?
H00Q C00Q C00N 118.81(18) . . ?
H00Q C00Q C00P 118.8(2) . . ?
C00M C00R N006 124.9(3) . . ?
H00R C00R N006 117.55(18) . . ?
H00R C00R C00M 117.55(18) . . ?
C00G C007 C00E 121.6(3) . . ?
C00M C007 C00E 116.6(3) . . ?
C00M C007 C00G 121.8(3) . . ?
C00D C008 C00C 119.8(2) . . ?
C00L C008 C00C 120.3(2) . . ?
C00L C008 C00D 119.9(3) . . ?
N004 C009 N002 125.9(2) . . ?
N005 C009 N002 118.4(2) . . ?
N005 C009 N004 115.7(2) . . ?

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
O001 C00D N002 C00A 9.3(3) . . . . ?
O001 C00D N002 C009 -170.2(3) . . . . ?
O001 C00D C008 C00C 175.1(3) . . . . ?
O001 C00D C008 C00L -5.1(3) . . . . ?
O003 C00J N005 C00G 1.7(4) . . . . ?
O003 C00J N005 C009 -174.4(3) . . . . ?
O003 C00J C00B C00A 172.7(3) . . . . ?
O003 C00J C00B C00O -6.3(4) . . . . ?
N002 C00A C00B C00J 2.0(3) . . . . ?
N002 C00A C00B C00O -178.9(3) . . . . ?
N002 C00A C00P C00Q 179.0(3) . . . . ?
N002 C00D C008 C00C -4.0(3) . . . . ?
N002 C00D C008 C00L 175.7(3) . . . . ?
N002 C009 N004 C00C 2.8(3) . . . . ?
N002 C009 N005 C00G -174.6(2) . . . . ?
N002 C009 N005 C00J 1.5(3) . . . . ?
N004 C00C C00H C00I -179.7(3) . . . . ?
N004 C00C C008 C00D -1.9(3) . . . . ?
N004 C00C C008 C00L 178.3(3) . . . . ?
N004 C009 N005 C00G 4.3(3) . . . . ?
N004 C009 N005 C00J -179.6(3) . . . . ?
N005 C00G C007 C00E 61.0(3) . . . . ?
N005 C00G C007 C00M -120.2(3) . . . . ?
N005 C00J C00B C00A -9.5(3) . . . . ?
N005 C00J C00B C00O 171.4(3) . . . . ?
N006 C00F C00E C007 -2.5(4) . . . . ?
N006 C00R C00M C007 0.3(4) . . . . ?
C00A C00B C00O C00N -0.3(3) . . . . ?
C00A C00P C00Q C00N -0.1(3) . . . . ?
C00B C00O C00N C00Q 1.1(4) . . . . ?
C00C C00H C00I C00K 1.0(4) . . . . ?
C00C C008 C00L C00K 1.7(3) . . . . ?
C00D C008 C00L C00K -178.0(3) . . . . ?
C00E C007 C00M C00R -1.2(3) . . . . ?
C00G C007 C00M C00R -180.0(3) . . . . ?
C00H C00I C00K C00L 0.1(4) . . . . ?
C00I C00K C00L C008 -1.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O001 C00D 1 1
O003 C00J 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.2066 0.0000 0.0000
2 0.0200 1.2207 0.0000 0.0000

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C00M C00R 0.004000 -0.006297 0.008937 -0.001638

_chemical_name_systematic        
6-(pyridin-4-ylmethyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione
_exptl_crystal_recrystallization_method 'Slow evaporation of solvent'
####################################################################### 
# 
# 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_BBVB_340_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2356891'
loop_
_audit_author_name
_audit_author_address
'Vijay Babu Pathi'
;CSIR IICB
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C20 H17 N3 O6'
_chemical_formula_sum            'C20 H17 N3 O6'
_chemical_formula_weight         395.374
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.0947(10)
_cell_length_b                   10.0181(13)
_cell_length_c                   11.8931(15)
_cell_angle_alpha                71.761(4)
_cell_angle_beta                 77.741(4)
_cell_angle_gamma                86.957(4)
_cell_volume                     895.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      4.65
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0762 after correction.
The Ratio of minimum to maximum transmission is 0.7400.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             413.593
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.9666
_diffrn_reflns_Laue_measured_fraction_max 0.9666
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20381
_diffrn_reflns_point_group_measured_fraction_full 0.9666
_diffrn_reflns_point_group_measured_fraction_max 0.9666
_diffrn_reflns_theta_full        66.6920
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_min         7.53
_diffrn_ambient_temperature      130.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.9666
_diffrn_measured_fraction_theta_max 0.9666
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2938
_reflns_number_total             3068
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2014/5(Sheldrick 2014)'
_refine_diff_density_max         0.2056
_refine_diff_density_min         -0.2473
_refine_diff_density_rms         0.0484
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             5.8831
_refine_ls_goodness_of_fit_ref   1.0611
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.0611
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.2293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1263
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00R(H00d,H00e,H00g), C00S(H00h,H00i,H00j), C00T(H00k,H00m,H00p)
;
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_refinement_flags_posn
O001 O 0.29876(11) 1.06073(9) 0.04959(8) 0.0246(2) Uani 1.000000 .
O002 O 0.41629(12) 0.29375(10) 0.52076(8) 0.0283(3) Uani 1.000000 .
O003 O -0.15578(13) 0.61155(10) 0.77976(9) 0.0306(3) Uani 1.000000 .
O004 O 0.20608(14) 0.91693(10) 0.38560(9) 0.0351(3) Uani 1.000000 .
O005 O 0.13167(13) 0.86830(10) 0.13938(9) 0.0340(3) Uani 1.000000 .
O006 O 0.79277(14) 0.10093(11) 0.20260(9) 0.0359(3) Uani 1.000000 .
N007 N 0.34993(14) 0.51598(11) 0.41032(10) 0.0228(3) Uani 1.000000 .
N008 N 0.34349(14) 0.75934(12) 0.29949(10) 0.0251(3) Uani 1.000000 .
N009 N 0.49203(15) 0.61055(12) 0.20366(10) 0.0273(3) Uani 1.000000 .
C00A C 0.53615(17) 0.36772(14) 0.31208(12) 0.0246(3) Uani 1.000000 .
C00B C 0.43280(16) 0.38465(14) 0.42280(12) 0.0239(3) Uani 1.000000 .
C00C C 0.61205(17) 0.23717(15) 0.31569(13) 0.0266(3) Uani 1.000000 .
H00C H 0.59733(17) 0.16176(15) 0.38930(13) 0.0319(4) Uiso 1.000000 R
C00D C 0.17027(17) 0.67523(14) 0.49942(12) 0.0242(3) Uani 1.000000 .
C00E C 0.26006(17) 0.93197(13) 0.12610(11) 0.0236(3) Uani 1.000000 .
C00F C 0.04378(17) 0.70432(14) 0.58849(12) 0.0254(3) Uani 1.000000 .
H00F H 0.00889(17) 0.79832(14) 0.58042(12) 0.0305(4) Uiso 1.000000 R
C00G C 0.23934(17) 0.79396(14) 0.39435(12) 0.0261(3) Uani 1.000000 .
C00H C 0.22357(17) 0.53853(14) 0.50776(12) 0.0231(3) Uani 1.000000 .
C00I C 0.55732(18) 0.47971(15) 0.20575(13) 0.0267(3) Uani 1.000000 .
C00J C 0.39788(17) 0.62468(15) 0.30139(12) 0.0243(3) Uani 1.000000 .
C00K C 0.70814(18) 0.22071(15) 0.21048(13) 0.0293(3) Uani 1.000000 .
C00L C 0.14614(17) 0.42946(14) 0.60861(13) 0.0257(3) Uani 1.000000 .
H00L H 0.17907(17) 0.33508(14) 0.61641(13) 0.0308(4) Uiso 1.000000 R
C00M C -0.03004(17) 0.59602(15) 0.68801(12) 0.0253(3) Uani 1.000000 .
C00N C 0.7263(2) 0.33172(16) 0.10151(13) 0.0336(4) Uani 1.000000 .
H00N H 0.7896(2) 0.31848(16) 0.02890(13) 0.0404(4) Uiso 1.000000 R
C00O C 0.02183(18) 0.45858(15) 0.69701(13) 0.0270(3) Uani 1.000000 .
H00O H -0.02925(18) 0.38355(15) 0.76519(13) 0.0325(4) Uiso 1.000000 R
C00P C 0.40205(17) 0.87656(14) 0.19117(12) 0.0277(3) Uani 1.000000 .
H00a H 0.44658(17) 0.95257(14) 0.21375(12) 0.0332(4) Uiso 1.000000 R
H00b H 0.49506(17) 0.84534(14) 0.13662(12) 0.0332(4) Uiso 1.000000 R
C00Q C 0.6535(2) 0.45900(16) 0.09902(13) 0.0326(4) Uani 1.000000 .
H00Q H 0.6678(2) 0.53370(16) 0.02496(13) 0.0391(4) Uiso 1.000000 R
C00R C -0.20720(19) 0.75212(15) 0.77243(14) 0.0324(4) Uani 1.000000 .
H00d H -0.2413(14) 0.7970(4) 0.6951(5) 0.0485(5) Uiso 1.000000 GR
H00e H -0.3028(9) 0.75049(16) 0.8391(6) 0.0485(5) Uiso 1.000000 GR
H00g H -0.1127(5) 0.8053(4) 0.7781(10) 0.0485(5) Uiso 1.000000 GR
C00S C 0.17275(18) 1.12441(15) -0.02092(13) 0.0295(3) Uani 1.000000 .
H00h H 0.2100(7) 1.2197(4) -0.0719(7) 0.0442(5) Uiso 1.000000 GR
H00i H 0.1584(10) 1.0678(6) -0.0722(7) 0.0442(5) Uiso 1.000000 GR
H00j H 0.0648(4) 1.1287(10) 0.03377(13) 0.0442(5) Uiso 1.000000 GR
C00T C 0.7829(2) -0.01251(15) 0.31218(14) 0.0360(4) Uani 1.000000 .
H00k H 0.8537(12) -0.0896(5) 0.2961(2) 0.0540(6) Uiso 1.000000 GR
H00m H 0.8230(14) 0.0197(4) 0.3716(4) 0.0540(6) Uiso 1.000000 GR
H00p H 0.6654(3) -0.0455(8) 0.3441(6) 0.0540(6) Uiso 1.000000 GR


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
O001 C00E 1.3330(16) . ?
O001 C00S 1.4525(16) . ?
O002 C00B 1.2195(16) . ?
O003 C00M 1.3671(16) . ?
O003 C00R 1.4284(17) . ?
O004 C00G 1.2237(17) . ?
O005 C00E 1.2039(16) . ?
O006 C00K 1.3689(17) . ?
O006 C00T 1.4264(18) . ?
N007 C00B 1.4246(17) . ?
N007 C00H 1.4409(17) . ?
N007 C00J 1.4010(17) . ?
N008 C00G 1.3834(18) . ?
N008 C00J 1.3915(18) . ?
N008 C00P 1.4547(17) . ?
N009 C00I 1.3819(18) . ?
N009 C00J 1.2913(18) . ?
C00A C00B 1.4558(19) . ?
C00A C00C 1.4073(19) . ?
C00A C00I 1.3884(19) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.378(2) . ?
C00D C00F 1.3987(19) . ?
C00D C00G 1.4603(19) . ?
C00D C00H 1.3935(19) . ?
C00E C00P 1.5064(18) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.378(2) . ?
C00H C00L 1.399(2) . ?
C00I C00Q 1.410(2) . ?
C00K C00N 1.404(2) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.384(2) . ?
C00M C00O 1.3961(19) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.371(2) . ?
C00O H00O 0.9500 . ?
C00P H00a 0.9900 . ?
C00P H00b 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00R H00d 0.9800 . ?
C00R H00e 0.9800 . ?
C00R H00g 0.9800 . ?
C00S H00h 0.9800 . ?
C00S H00i 0.9800 . ?
C00S H00j 0.9800 . ?
C00T H00k 0.9800 . ?
C00T H00m 0.9800 . ?
C00T H00p 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
C00S O001 C00E 115.32(10) . . ?
C00R O003 C00M 116.36(11) . . ?
C00T O006 C00K 116.98(11) . . ?
C00H N007 C00B 121.28(11) . . ?
C00J N007 C00B 118.14(11) . . ?
C00J N007 C00H 120.56(11) . . ?
C00J N008 C00G 125.49(11) . . ?
C00P N008 C00G 115.63(11) . . ?
C00P N008 C00J 118.86(11) . . ?
C00J N009 C00I 118.51(12) . . ?
C00C C00A C00B 118.84(12) . . ?
C00I C00A C00B 119.61(12) . . ?
C00I C00A C00C 121.55(13) . . ?
N007 C00B O002 121.12(12) . . ?
C00A C00B O002 123.23(12) . . ?
C00A C00B N007 115.64(12) . . ?
H00C C00C C00A 120.60(8) . . ?
C00K C00C C00A 118.79(13) . . ?
C00K C00C H00C 120.60(8) . . ?
C00G C00D C00F 117.01(12) . . ?
C00H C00D C00F 121.70(13) . . ?
C00H C00D C00G 121.23(12) . . ?
O005 C00E O001 124.85(12) . . ?
C00P C00E O001 110.12(11) . . ?
C00P C00E O005 125.01(12) . . ?
H00F C00F C00D 120.14(8) . . ?
C00M C00F C00D 119.71(13) . . ?
C00M C00F H00F 120.14(8) . . ?
N008 C00G O004 120.32(12) . . ?
C00D C00G O004 124.14(13) . . ?
C00D C00G N008 115.50(12) . . ?
C00D C00H N007 118.60(12) . . ?
C00L C00H N007 123.39(12) . . ?
C00L C00H C00D 117.95(12) . . ?
C00A C00I N009 121.61(12) . . ?
C00Q C00I N009 119.94(13) . . ?
C00Q C00I C00A 118.41(13) . . ?
N008 C00J N007 117.31(12) . . ?
N009 C00J N007 125.26(12) . . ?
N009 C00J N008 117.40(12) . . ?
C00C C00K O006 124.54(13) . . ?
C00N C00K O006 115.21(12) . . ?
C00N C00K C00C 120.25(13) . . ?
H00L C00L C00H 119.88(8) . . ?
C00O C00L C00H 120.25(13) . . ?
C00O C00L H00L 119.88(8) . . ?
C00F C00M O003 124.88(12) . . ?
C00O C00M O003 116.03(12) . . ?
C00O C00M C00F 119.07(12) . . ?
H00N C00N C00K 119.72(8) . . ?
C00Q C00N C00K 120.57(13) . . ?
C00Q C00N H00N 119.72(8) . . ?
C00M C00O C00L 121.31(13) . . ?
H00O C00O C00L 119.34(8) . . ?
H00O C00O C00M 119.34(8) . . ?
C00E C00P N008 110.70(11) . . ?
H00a C00P N008 109.50(7) . . ?
H00a C00P C00E 109.50(7) . . ?
H00b C00P N008 109.50(7) . . ?
H00b C00P C00E 109.50(7) . . ?
H00b C00P H00a 108.1 . . ?
C00N C00Q C00I 120.38(13) . . ?
H00Q C00Q C00I 119.81(8) . . ?
H00Q C00Q C00N 119.81(8) . . ?
H00d C00R O003 109.5 . . ?
H00e C00R O003 109.5 . . ?
H00e C00R H00d 109.5 . . ?
H00g C00R O003 109.5 . . ?
H00g C00R H00d 109.5 . . ?
H00g C00R H00e 109.5 . . ?
H00h C00S O001 109.5 . . ?
H00i C00S O001 109.5 . . ?
H00i C00S H00h 109.5 . . ?
H00j C00S O001 109.5 . . ?
H00j C00S H00h 109.5 . . ?
H00j C00S H00i 109.5 . . ?
H00k C00T O006 109.5 . . ?
H00m C00T O006 109.5 . . ?
H00m C00T H00k 109.5 . . ?
H00p C00T O006 109.5 . . ?
H00p C00T H00k 109.5 . . ?
H00p C00T H00m 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
O001 C00E C00P N008 161.99(10) . . . . ?
O002 C00B N007 C00H -9.84(16) . . . . ?
O002 C00B N007 C00J 168.46(12) . . . . ?
O002 C00B C00A C00C 4.44(15) . . . . ?
O002 C00B C00A C00I -175.74(14) . . . . ?
O003 C00M C00F C00D -179.19(13) . . . . ?
O003 C00M C00O C00L 178.91(12) . . . . ?
O004 C00G N008 C00J 176.11(13) . . . . ?
O004 C00G N008 C00P -2.28(16) . . . . ?
O004 C00G C00D C00F 7.69(16) . . . . ?
O004 C00G C00D C00H -174.85(14) . . . . ?
O005 C00E C00P N008 -19.36(15) . . . . ?
O006 C00K C00C C00A 177.85(15) . . . . ?
O006 C00K C00N C00Q -177.19(13) . . . . ?
N007 C00B C00A C00C -175.49(12) . . . . ?
N007 C00B C00A C00I 4.33(14) . . . . ?
N007 C00H C00D C00F 177.67(12) . . . . ?
N007 C00H C00D C00G 0.33(14) . . . . ?
N007 C00H C00L C00O -177.97(13) . . . . ?
N007 C00J N008 C00G -3.28(15) . . . . ?
N007 C00J N008 C00P 175.06(11) . . . . ?
N007 C00J N009 C00I -2.52(16) . . . . ?
N008 C00G C00D C00F -169.96(12) . . . . ?
N008 C00G C00D C00H 7.50(14) . . . . ?
N008 C00J N009 C00I 175.57(12) . . . . ?
N009 C00I C00A C00B 4.44(15) . . . . ?
N009 C00I C00A C00C -175.75(13) . . . . ?
N009 C00I C00Q C00N 176.51(14) . . . . ?
C00A C00C C00K C00N -1.38(16) . . . . ?
C00A C00I C00Q C00N -1.14(15) . . . . ?
C00C C00K C00N C00Q 2.11(17) . . . . ?
C00D C00F C00M C00O -0.84(15) . . . . ?
C00D C00H C00L C00O -0.59(15) . . . . ?
C00F C00M C00O C00L 0.42(15) . . . . ?
C00H C00L C00O C00M 0.31(15) . . . . ?
C00I C00Q C00N C00K -0.81(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        
'methyl 2-(3,10-dimethoxy-5,12-dioxo-5H-quinazolino[3,2-a]quinazolin-6(12H)-yl)acetate'
_exptl_crystal_recrystallization_method 'Slow evaporation of solvent'
####################################################################### 
# 
# 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_BBVB_290_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2356885'
loop_
_audit_author_name
_audit_author_address
'Vijay Babu Pathi'
;CSIR IICB
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C21 H14 N4 O2'
_chemical_formula_sum            'C21 H14 N4 O2'
_chemical_formula_weight         354.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1156(5)
_cell_length_b                   9.7993(5)
_cell_length_c                   10.6132(5)
_cell_angle_alpha                93.016(2)
_cell_angle_beta                 112.640(2)
_cell_angle_gamma                111.021(2)
_cell_volume                     796.49(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      5.62
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1586 before and 0.1015 after correction. The Ratio of minimum to maximum transmission is 0.7301. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4775
_exptl_crystal_description       needle
_exptl_crystal_F_000             369.1967
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26844
_diffrn_reflns_theta_full        66.8250
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_min         5.62
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.9898
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2587
_reflns_number_total             2802
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2014/5(Sheldrick 2014)'
_refine_diff_density_max         0.2944
_refine_diff_density_min         -0.3340
_refine_diff_density_rms         0.0739
_refine_ls_d_res_high            0.8386
_refine_ls_d_res_low             7.8726
_refine_ls_goodness_of_fit_ref   1.0668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.0668
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+0.3094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1676
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00N(H00N), C00H(H00H), C00K(H00K), C00L(H00L),
 C00I(H00I), C00E(H00E), C00R(H00R), C00Q(H00Q), C00M(H00M), C00J(H00J)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O001 O 0.66752(16) 0.55099(14) 0.94811(12) 0.0329(4) Uani 1.000000 .
O002 O 0.15676(18) 0.40955(14) 0.31442(13) 0.0354(4) Uani 1.000000 .
N003 N 0.30561(18) 0.50010(15) 0.55432(15) 0.0239(4) Uani 1.000000 .
N004 N 0.46346(18) 0.61817(15) 0.79857(14) 0.0247(4) Uani 1.000000 .
N005 N 0.28482(18) 0.71298(15) 0.65572(15) 0.0259(4) Uani 1.000000 .
N006 N 0.71104(19) 0.90519(17) 0.85033(15) 0.0314(4) Uani 1.000000 .
C00A C 0.4997(2) 0.40538(19) 0.71580(18) 0.0257(4) Uani 1.000000 .
C00B C 0.1644(2) 0.71078(19) 0.52592(18) 0.0253(4) Uani 1.000000 .
C00C C 0.3468(2) 0.61229(18) 0.66517(17) 0.0231(4) Uani 1.000000 .
C00D C 0.3791(2) 0.39029(19) 0.57977(19) 0.0265(4) Uani 1.000000 .
C00E C -0.0113(2) 0.6062(2) 0.27707(19) 0.0292(4) Uani 1.000000 .
H00E H -0.0463(2) 0.5349(2) 0.19561(19) 0.0351(5) Uiso 1.000000 R
C00F C 0.5548(2) 0.52943(19) 0.83013(18) 0.0266(4) Uani 1.000000 .
C00G C 0.6440(2) 0.87975(19) 0.94272(17) 0.0260(4) Uani 1.000000 .
C00H C 0.3347(2) 0.2687(2) 0.4762(2) 0.0328(5) Uani 1.000000 .
H00H H 0.2557(2) 0.2570(2) 0.3822(2) 0.0393(5) Uiso 1.000000 R
C00I C -0.0814(2) 0.7101(2) 0.26866(19) 0.0307(4) Uani 1.000000 .
H00I H -0.1661(2) 0.7099(2) 0.18136(19) 0.0368(5) Uiso 1.000000 R
C00J C 0.7023(2) 0.9857(2) 1.06307(18) 0.0330(5) Uani 1.000000 .
H00J H 0.6512(2) 0.9635(2) 1.12657(18) 0.0396(5) Uiso 1.000000 R
C00K C 0.0931(2) 0.8177(2) 0.5161(2) 0.0304(4) Uani 1.000000 .
H00K H 0.1283(2) 0.8902(2) 0.5969(2) 0.0365(5) Uiso 1.000000 R
C00L C -0.0283(2) 0.8163(2) 0.3884(2) 0.0322(4) Uani 1.000000 .
H00L H -0.0767(2) 0.8884(2) 0.3815(2) 0.0387(5) Uiso 1.000000 R
C00M C 0.8360(2) 1.1239(2) 1.0887(2) 0.0372(5) Uani 1.000000 .
H00M H 0.8782(2) 1.1982(2) 1.1702(2) 0.0446(6) Uiso 1.000000 R
C00N C 0.4064(3) 0.1660(2) 0.5117(2) 0.0369(5) Uani 1.000000 .
H00N H 0.3749(3) 0.0840(2) 0.4405(2) 0.0442(6) Uiso 1.000000 R
C00O C 0.5712(2) 0.3001(2) 0.7490(2) 0.0322(4) Uani 1.000000 .
H00O H 0.6535(2) 0.3126(2) 0.8419(2) 0.0386(5) Uiso 1.000000 R
C00P C 0.5225(3) 0.1776(2) 0.6471(2) 0.0361(5) Uani 1.000000 .
H00P H 0.5673(3) 0.1037(2) 0.6693(2) 0.0434(6) Uiso 1.000000 R
C00Q C 0.9070(2) 1.1520(2) 0.9942(2) 0.0371(5) Uani 1.000000 .
H00Q H 0.9987(2) 1.2458(2) 1.0087(2) 0.0445(6) Uiso 1.000000 R
C00R C 0.8406(2) 1.0395(2) 0.8776(2) 0.0355(5) Uani 1.000000 .
H00R H 0.8901(2) 1.0588(2) 0.8129(2) 0.0426(6) Uiso 1.000000 R
C007 C 0.1887(2) 0.4974(2) 0.41628(18) 0.0272(4) Uani 1.000000 .
C008 C 0.1128(2) 0.60603(19) 0.40730(18) 0.0257(4) Uani 1.000000 .
C009 C 0.4968(2) 0.72990(19) 0.91529(17) 0.0267(4) Uani 1.000000 .
H00a H 0.3891(2) 0.74517(19) 0.89526(17) 0.0321(5) Uiso 1.000000 R
H00b H 0.5243(2) 0.68987(19) 1.00119(17) 0.0321(5) Uiso 1.000000 R


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
O001 C00F 1.223(2) . ?
O002 C007 1.214(2) . ?
N003 C00C 1.400(2) . ?
N003 C00D 1.445(2) . ?
N003 C007 1.434(2) . ?
N004 C00C 1.388(2) . ?
N004 C00F 1.377(2) . ?
N004 C009 1.468(2) . ?
N005 C00B 1.385(2) . ?
N005 C00C 1.292(2) . ?
N006 C00G 1.332(2) . ?
N006 C00R 1.339(2) . ?
C00A C00D 1.398(3) . ?
C00A C00F 1.463(2) . ?
C00A C00O 1.399(3) . ?
C00B C00K 1.407(3) . ?
C00B C008 1.386(3) . ?
C00D C00H 1.402(3) . ?
C00E C00I 1.372(3) . ?
C00E C008 1.410(3) . ?
C00G C00J 1.390(2) . ?
C00G C009 1.511(2) . ?
C00H C00N 1.379(3) . ?
C00I C00L 1.400(3) . ?
C00J C00M 1.384(3) . ?
C00K C00L 1.376(3) . ?
C00M C00Q 1.379(3) . ?
C00N C00P 1.387(3) . ?
C00O C00P 1.385(3) . ?
C00Q C00R 1.383(3) . ?
C007 C008 1.452(3) . ?

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
C00D N003 C00C 120.41(15) . . ?
C007 N003 C00C 118.17(15) . . ?
C007 N003 C00D 121.43(15) . . ?
C00F N004 C00C 125.01(14) . . ?
C009 N004 C00C 118.05(14) . . ?
C009 N004 C00F 116.91(14) . . ?
C00C N005 C00B 118.38(15) . . ?
C00R N006 C00G 117.12(16) . . ?
C00F C00A C00D 121.99(17) . . ?
C00O C00A C00D 121.06(17) . . ?
C00O C00A C00F 116.94(16) . . ?
C00K C00B N005 118.48(16) . . ?
C008 C00B N005 121.65(17) . . ?
C008 C00B C00K 119.87(17) . . ?
N004 C00C N003 118.57(15) . . ?
N005 C00C N003 125.83(16) . . ?
N005 C00C N004 115.60(15) . . ?
C00A C00D N003 118.03(16) . . ?
C00H C00D N003 123.72(17) . . ?
C00H C00D C00A 118.25(17) . . ?
C008 C00E C00I 119.64(17) . . ?
N004 C00F O001 121.06(16) . . ?
C00A C00F O001 123.62(17) . . ?
C00A C00F N004 115.22(15) . . ?
C00J C00G N006 122.94(16) . . ?
C009 C00G N006 118.77(15) . . ?
C009 C00G C00J 118.28(15) . . ?
C00N C00H C00D 119.56(18) . . ?
C00L C00I C00E 120.13(17) . . ?
C00M C00J C00G 118.84(17) . . ?
C00L C00K C00B 119.38(17) . . ?
C00K C00L C00I 120.86(17) . . ?
C00Q C00M C00J 118.96(17) . . ?
C00P C00N C00H 122.68(18) . . ?
C00P C00O C00A 120.36(18) . . ?
C00O C00P C00N 118.04(18) . . ?
C00R C00Q C00M 118.00(17) . . ?
C00Q C00R N006 124.13(18) . . ?
N003 C007 O002 121.47(17) . . ?
C008 C007 O002 122.87(17) . . ?
C008 C007 N003 115.66(15) . . ?
C00E C008 C00B 120.12(18) . . ?
C007 C008 C00B 120.10(17) . . ?
C007 C008 C00E 119.78(17) . . ?
C00G C009 N004 114.02(14) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        
6-(pyridin-2-ylmethyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione
_exptl_crystal_recrystallization_method 'Slow evaporation of solvent'
####################################################################### 
# 
# 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_BBVB_260_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2356882'
loop_
_audit_author_name
_audit_author_address
'Vijay Babu Pathi'
;CSIR IICB
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C22 H14 N4 O4'
_chemical_formula_sum            'C22 H14 N4 O4'
_chemical_formula_weight         398.381
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   7.0800(5)
_cell_length_b                   21.6873(17)
_cell_length_c                   22.6977(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3485.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    125.00
_cell_measurement_theta_max      67.06
_cell_measurement_theta_min      4.52
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1506 before and 0.0911 after correction.
The Ratio of minimum to maximum transmission is 0.6168.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             1654.101
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.9924
_diffrn_reflns_Laue_measured_fraction_max 0.9924
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52211
_diffrn_reflns_point_group_measured_fraction_full 0.9924
_diffrn_reflns_point_group_measured_fraction_max 0.9924
_diffrn_reflns_theta_full        67.4494
_diffrn_reflns_theta_max         67.45
_diffrn_reflns_theta_min         4.52
_diffrn_ambient_temperature      125.00
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                2950
_reflns_number_total             3119
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3358
_refine_diff_density_min         -0.6268
_refine_diff_density_rms         0.1088
_refine_ls_d_res_high            0.8347
_refine_ls_d_res_low             9.7844
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.0524
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²+1.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1649
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00Q(H00Q), C00P(H00P), C00E(H00E), C00J(H00J),
 C00L(H00L), C00F(H00F), C00N(H00N), C00U(H00U), C00S(H00S), C00I(H00I)
;
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_refinement_flags_posn
O001 O 0.7495(2) 0.37409(5) 0.48836(6) 0.0323(3) Uani 1.000000 .
O002 O 1.02047(19) 0.53743(6) 0.27890(5) 0.0313(3) Uani 1.000000 .
N003 N 0.79821(19) 0.45685(6) 0.42567(6) 0.0209(3) Uani 1.000000 .
N004 N 0.81863(19) 0.55810(6) 0.46711(6) 0.0226(3) Uani 1.000000 .
N005 N 0.9032(2) 0.54564(6) 0.37168(6) 0.0230(4) Uani 1.000000 .
O006 O 0.1290(2) 0.73594(8) 0.32559(10) 0.0649(6) Uani 1.000000 .
C007 C 0.7500(2) 0.53597(8) 0.52011(8) 0.0222(4) Uani 1.000000 .
C008 C 0.7547(2) 0.64898(8) 0.37066(8) 0.0246(4) Uani 1.000000 .
C009 C 0.9076(2) 0.44639(8) 0.32476(8) 0.0229(4) Uani 1.000000 .
C00A C 0.8369(2) 0.52014(7) 0.42411(7) 0.0211(4) Uani 1.000000 .
C00B C 0.7523(2) 0.42939(8) 0.48161(7) 0.0232(4) Uani 1.000000 .
C00C C 0.8200(2) 0.42006(8) 0.37391(7) 0.0220(4) Uani 1.000000 .
C00D C 0.7124(2) 0.47333(8) 0.52861(7) 0.0224(4) Uani 1.000000 .
C00E C 0.7547(2) 0.35914(8) 0.37001(8) 0.0249(4) Uani 1.000000 .
C00F C 0.9463(2) 0.41058(9) 0.27518(8) 0.0268(4) Uani 1.000000 .
C00G C 0.9516(2) 0.51226(8) 0.32210(7) 0.0243(4) Uani 1.000000 .
C00H C 0.9377(2) 0.61306(8) 0.37198(8) 0.0252(4) Uani 1.000000 .
C00I C 0.6336(3) 0.64380(8) 0.32233(8) 0.0288(4) Uani 1.000000 .
C00J C 0.7905(2) 0.32509(8) 0.31954(8) 0.0271(4) Uani 1.000000 .
C00K C 0.6435(2) 0.45270(8) 0.58310(8) 0.0254(4) Uani 1.000000 .
C00L C 0.8904(3) 0.34985(9) 0.27265(8) 0.0289(4) Uani 1.000000 .
C00M C 0.6154(2) 0.49374(9) 0.62836(8) 0.0273(4) Uani 1.000000 .
C00N C 0.7032(3) 0.68672(8) 0.41753(8) 0.0296(4) Uani 1.000000 .
N00O N 0.2301(3) 0.74190(8) 0.36960(12) 0.0541(6) Uani 1.000000 .
C00P C 0.7222(2) 0.57748(8) 0.56629(8) 0.0255(4) Uani 1.000000 .
C00Q C 0.6568(2) 0.55657(9) 0.61978(8) 0.0273(4) Uani 1.000000 .
O00R O 0.1839(3) 0.77135(9) 0.41390(14) 0.0849(8) Uani 1.000000 .
C00S C 0.4637(3) 0.67498(9) 0.32142(9) 0.0348(5) Uani 1.000000 .
C00T C 0.4152(3) 0.71110(8) 0.36934(10) 0.0366(5) Uani 1.000000 .
C00U C 0.5324(3) 0.71785(8) 0.41753(10) 0.0352(5) Uani 1.000000 .
H00K H 0.6162(2) 0.41022(8) 0.58871(8) 0.0305(5) Uiso 1.000000 R
H00M H 0.5684(2) 0.47979(9) 0.66522(8) 0.0327(5) Uiso 1.000000 R
H00Q H 0.6394(2) 0.58487(9) 0.65127(8) 0.0327(5) Uiso 1.000000 R
H00P H 0.7484(2) 0.62006(8) 0.56082(8) 0.0306(5) Uiso 1.000000 R
H00E H 0.6863(2) 0.34133(8) 0.40174(8) 0.0299(5) Uiso 1.000000 R
H00J H 0.7456(2) 0.28390(8) 0.31704(8) 0.0326(5) Uiso 1.000000 R
H00L H 0.9199(3) 0.32526(9) 0.23926(8) 0.0347(5) Uiso 1.000000 R
H00F H 1.0120(2) 0.42828(9) 0.24283(8) 0.0321(5) Uiso 1.000000 R
H00N H 0.7865(3) 0.69120(8) 0.45006(8) 0.0355(5) Uiso 1.000000 R
H00U H 0.4969(3) 0.74318(8) 0.44983(10) 0.0422(6) Uiso 1.000000 R
H00S H 0.3814(3) 0.67170(9) 0.28849(9) 0.0418(6) Uiso 1.000000 R
H00I H 0.6684(3) 0.61863(8) 0.28984(8) 0.0346(5) Uiso 1.000000 R
H00a H 1.0097(2) 0.62427(8) 0.40781(8) 0.0302(5) Uiso 1.000000 R
H00b H 1.0150(2) 0.62432(8) 0.33727(8) 0.0302(5) Uiso 1.000000 R


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
O001 C00B 1.209(2) . ?
O002 C00G 1.224(2) . ?
N003 C00A 1.400(2) . ?
N003 C00B 1.440(2) . ?
N003 C00C 1.429(2) . ?
N004 C007 1.383(2) . ?
N004 C00A 1.283(2) . ?
N005 C00A 1.394(2) . ?
N005 C00G 1.381(2) . ?
N005 C00H 1.482(2) . ?
O006 N00O 1.236(3) . ?
C007 C00D 1.398(2) . ?
C007 C00P 1.396(3) . ?
C008 C00H 1.512(2) . ?
C008 C00I 1.397(3) . ?
C008 C00N 1.391(3) . ?
C009 C00C 1.398(2) . ?
C009 C00F 1.394(2) . ?
C009 C00G 1.463(2) . ?
C00B C00D 1.458(2) . ?
C00C C00E 1.403(2) . ?
C00D C00K 1.403(2) . ?
C00E C00J 1.386(3) . ?
C00E H00E 0.9500 . ?
C00F C00L 1.376(3) . ?
C00F H00F 0.9500 . ?
C00H H00a 0.9900 . ?
C00H H00b 0.9900 . ?
C00I C00S 1.380(3) . ?
C00I H00I 0.9500 . ?
C00J C00L 1.386(3) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.374(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00Q 1.407(3) . ?
C00M H00M 0.9500 . ?
C00N C00U 1.385(3) . ?
C00N H00N 0.9500 . ?
N00O O00R 1.235(3) . ?
N00O C00T 1.471(3) . ?
C00P C00Q 1.376(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00S C00T 1.384(3) . ?
C00S H00S 0.9500 . ?
C00T C00U 1.381(3) . ?
C00U H00U 0.9500 . ?

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
C00B N003 C00A 118.17(14) . . ?
C00C N003 C00A 120.36(14) . . ?
C00C N003 C00B 121.25(13) . . ?
C00A N004 C007 118.30(14) . . ?
C00G N005 C00A 124.83(14) . . ?
C00H N005 C00A 116.31(14) . . ?
C00H N005 C00G 118.66(14) . . ?
C00D C007 N004 121.62(16) . . ?
C00P C007 N004 118.61(15) . . ?
C00P C007 C00D 119.76(16) . . ?
C00I C008 C00H 120.01(16) . . ?
C00N C008 C00H 120.82(16) . . ?
C00N C008 C00I 119.17(17) . . ?
C00F C009 C00C 120.24(16) . . ?
C00G C009 C00C 121.74(15) . . ?
C00G C009 C00F 117.93(16) . . ?
N004 C00A N003 126.15(15) . . ?
N005 C00A N003 118.47(14) . . ?
N005 C00A N004 115.38(14) . . ?
N003 C00B O001 121.71(15) . . ?
C00D C00B O001 123.54(15) . . ?
C00D C00B N003 114.75(14) . . ?
C009 C00C N003 118.43(15) . . ?
C00E C00C N003 122.83(15) . . ?
C00E C00C C009 118.73(16) . . ?
C00B C00D C007 119.83(15) . . ?
C00K C00D C007 119.87(16) . . ?
C00K C00D C00B 120.25(15) . . ?
C00J C00E C00C 119.56(16) . . ?
H00E C00E C00C 120.22(10) . . ?
H00E C00E C00J 120.22(10) . . ?
C00L C00F C009 120.66(17) . . ?
H00F C00F C009 119.67(10) . . ?
H00F C00F C00L 119.67(10) . . ?
N005 C00G O002 121.19(16) . . ?
C009 C00G O002 123.60(16) . . ?
C009 C00G N005 115.16(14) . . ?
C008 C00H N005 111.50(14) . . ?
H00a C00H N005 109.32(9) . . ?
H00a C00H C008 109.32(9) . . ?
H00b C00H N005 109.32(9) . . ?
H00b C00H C008 109.32(9) . . ?
H00b C00H H00a 108.0 . . ?
C00S C00I C008 120.48(18) . . ?
H00I C00I C008 119.76(11) . . ?
H00I C00I C00S 119.76(12) . . ?
C00L C00J C00E 121.44(16) . . ?
H00J C00J C00E 119.28(10) . . ?
H00J C00J C00L 119.28(10) . . ?
C00M C00K C00D 120.20(16) . . ?
H00K C00K C00D 119.90(10) . . ?
H00K C00K C00M 119.90(10) . . ?
C00J C00L C00F 119.04(16) . . ?
H00L C00L C00F 120.48(10) . . ?
H00L C00L C00J 120.48(10) . . ?
C00Q C00M C00K 119.59(16) . . ?
H00M C00M C00K 120.20(10) . . ?
H00M C00M C00Q 120.20(10) . . ?
C00U C00N C008 121.04(18) . . ?
H00N C00N C008 119.48(11) . . ?
H00N C00N C00U 119.48(12) . . ?
O00R N00O O006 123.9(2) . . ?
C00T N00O O006 117.7(2) . . ?
C00T N00O O00R 118.3(2) . . ?
C00Q C00P C007 119.84(17) . . ?
H00P C00P C007 120.08(10) . . ?
H00P C00P C00Q 120.08(11) . . ?
C00P C00Q C00M 120.73(17) . . ?
H00Q C00Q C00M 119.63(10) . . ?
H00Q C00Q C00P 119.63(11) . . ?
C00T C00S C00I 118.80(18) . . ?
H00S C00S C00I 120.60(12) . . ?
H00S C00S C00T 120.60(12) . . ?
C00S C00T N00O 118.8(2) . . ?
C00U C00T N00O 119.0(2) . . ?
C00U C00T C00S 122.26(18) . . ?
C00T C00U C00N 118.23(18) . . ?
H00U C00U C00N 120.88(12) . . ?
H00U C00U C00T 120.88(12) . . ?

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
O001 C00B N003 C00A -166.96(16) . . . . ?
O001 C00B N003 C00C 7.7(2) . . . . ?
O001 C00B C00D C007 168.98(17) . . . . ?
O001 C00B C00D C00K -8.5(2) . . . . ?
O002 C00G N005 C00A -175.18(15) . . . . ?
O002 C00G N005 C00H -0.5(2) . . . . ?
O002 C00G C009 C00C -176.69(16) . . . . ?
O002 C00G C009 C00F -0.1(2) . . . . ?
N003 C00A N004 C007 -1.77(19) . . . . ?
N003 C00A N005 C00G -6.56(18) . . . . ?
N003 C00A N005 C00H 178.65(14) . . . . ?
N003 C00B C00D C007 -10.34(16) . . . . ?
N003 C00B C00D C00K 172.19(14) . . . . ?
N003 C00C C009 C00F 174.45(15) . . . . ?
N003 C00C C009 C00G -9.02(17) . . . . ?
N003 C00C C00E C00J -176.30(15) . . . . ?
N004 C007 C00D C00B 2.30(18) . . . . ?
N004 C007 C00D C00K 179.78(15) . . . . ?
N004 C007 C00P C00Q -179.01(15) . . . . ?
N004 C00A N005 C00G 172.92(14) . . . . ?
N004 C00A N005 C00H -1.87(17) . . . . ?
N005 C00G C009 C00C 0.98(17) . . . . ?
N005 C00G C009 C00F 177.58(15) . . . . ?
N005 C00H C008 C00I -62.87(16) . . . . ?
N005 C00H C008 C00N 116.21(15) . . . . ?
O006 N00O C00T C00S -2.8(2) . . . . ?
O006 N00O C00T C00U 178.90(18) . . . . ?
C007 C00D C00K C00M -0.91(18) . . . . ?
C007 C00P C00Q C00M -0.71(19) . . . . ?
C008 C00I C00S C00T -0.4(2) . . . . ?
C008 C00N C00U C00T -0.8(2) . . . . ?
C009 C00C C00E C00J 4.80(18) . . . . ?
C009 C00F C00L C00J 1.6(2) . . . . ?
C00B C00D C00K C00M 176.55(15) . . . . ?
C00C C00E C00J C00L 0.20(19) . . . . ?
C00D C00K C00M C00Q -0.21(19) . . . . ?
C00E C00J C00L C00F -3.5(2) . . . . ?
C00I C00S C00T N00O -177.08(16) . . . . ?
C00I C00S C00T C00U 1.2(2) . . . . ?
C00K C00M C00Q C00P 1.03(19) . . . . ?
C00N C00U C00T N00O 177.66(16) . . . . ?
C00N C00U C00T C00S -0.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        
6-(4-nitrobenzyl)-5H-quinazolino[3,2-a]quinazoline-5,12(6H)-dione
_exptl_crystal_recrystallization_method 'Slow evaporation of solvent'
