# Supplementary Information (SI) for ChemComm.
# 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_VSP-C3
_database_code_depnum_ccdc_archive 'CCDC 2503546'
loop_
_audit_author_name
_audit_author_address
'V Shanmugapriya'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 N4 O4'
_chemical_formula_sum            'C8 H6 N4 O4'
_chemical_formula_weight         222.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5856(7)
_cell_length_b                   20.0958(19)
_cell_length_c                   6.9138(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.051(3)
_cell_angle_gamma                90
_cell_volume                     909.89(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1657 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16399
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         3.132
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1622
_reflns_number_total             2069
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.139
_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)+(0.1494P)²+2.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3013
_refine_ls_wR_factor_ref         0.3079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), C005(H005), C00C(H00C), C00D(H00D), N2(H2), C00G(H00G)
;
_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
O001 O 0.3936(4) 0.19937(15) 0.4974(5) 0.0461(8) Uani 1 1 d . . . . .
O002 O 0.4107(4) 0.30432(15) 0.5599(5) 0.0451(8) Uani 1 1 d . . . . .
N003 N 0.4867(4) 0.24836(16) 0.5701(5) 0.0318(7) Uani 1 1 d . . . . .
N004 N 1.0003(4) 0.25010(16) 0.7908(5) 0.0316(8) Uani 1 1 d . . . . .
H004 H 1.114531 0.267400 0.837325 0.038 Uiso 1 1 calc R . . . .
C005 C 0.6770(5) 0.39797(17) 0.7195(6) 0.0283(8) Uani 1 1 d . . . . .
H005 H 0.541706 0.384015 0.701670 0.034 Uiso 1 1 calc R . . . .
C006 C 0.8328(5) 0.28577(18) 0.7255(5) 0.0273(8) Uani 1 1 d . . . . .
O1 O 0.4155(5) 0.4994(2) 0.7235(9) 0.0896(17) Uani 1 1 d . . . . .
C008 C 0.6860(5) 0.23786(18) 0.6615(5) 0.0290(8) Uani 1 1 d . . . . .
C009 C 0.8430(5) 0.35781(19) 0.7308(5) 0.0306(8) Uani 1 1 d . . . . .
N1 N 0.5981(6) 0.5140(2) 0.7371(8) 0.0633(14) Uani 1 1 d . . . . .
O00B O 0.6592(6) 0.57129(18) 0.7471(9) 0.095(2) Uani 1 1 d . . . . .
C00C C 0.7709(6) 0.17370(19) 0.6945(6) 0.0351(9) Uani 1 1 d . . . . .
H00C H 0.705999 0.133159 0.667230 0.042 Uiso 1 1 calc R . . . .
C00D C 0.9657(6) 0.18320(19) 0.7737(6) 0.0352(9) Uani 1 1 d . . . . .
H00D H 1.059907 0.149862 0.810325 0.042 Uiso 1 1 calc R . . . .
C00E C 0.7414(6) 0.4619(2) 0.7385(8) 0.0439(11) Uani 1 1 d . . . . .
N2 N 1.0144(6) 0.3983(2) 0.7574(8) 0.0600(12) Uani 1 1 d . . . . .
H2 H 1.139205 0.384971 0.769187 0.072 Uiso 1 1 calc R . . . .
C00G C 0.9497(6) 0.4641(2) 0.7619(8) 0.0490(12) Uani 1 1 d . . . . .
H00G H 1.031551 0.501786 0.777574 0.059 Uiso 1 1 calc R . . . .


_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
O001 N003 1.238(4) . ?
O002 N003 1.230(4) . ?
N003 C008 1.411(4) . ?
N004 C006 1.352(4) . ?
N004 C00D 1.367(5) . ?
C005 C009 1.354(5) . ?
C005 C00E 1.355(5) . ?
C006 C008 1.403(5) . ?
C006 C009 1.450(5) . ?
O1 N1 1.232(5) . ?
C008 C00C 1.414(5) . ?
C009 N2 1.388(5) . ?
N1 O00B 1.218(5) . ?
N1 C00E 1.410(6) . ?
C00C C00D 1.354(6) . ?
C00E C00G 1.365(6) . ?
N2 C00G 1.390(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O001 N003 C008 117.4(3) . . ?
O002 N003 O001 121.5(3) . . ?
O002 N003 C008 121.0(3) . . ?
C006 N004 C00D 111.7(3) . . ?
C009 C005 C00E 108.5(3) . . ?
N004 C006 C008 104.6(3) . . ?
N004 C006 C009 119.1(3) . . ?
C008 C006 C009 136.2(3) . . ?
N003 C008 C00C 122.8(3) . . ?
C006 C008 N003 128.1(3) . . ?
C006 C008 C00C 109.1(3) . . ?
C005 C009 C006 124.0(3) . . ?
C005 C009 N2 107.4(4) . . ?
N2 C009 C006 128.6(3) . . ?
O1 N1 C00E 118.0(4) . . ?
O00B N1 O1 123.0(4) . . ?
O00B N1 C00E 119.0(4) . . ?
C00D C00C C008 106.2(3) . . ?
C00C C00D N004 108.4(3) . . ?
C005 C00E N1 120.1(4) . . ?
C005 C00E C00G 110.0(4) . . ?
C00G C00E N1 129.8(4) . . ?
C009 N2 C00G 108.3(4) . . ?
C00E C00G N2 105.9(4) . . ?

_olex2_submission_original_sample_id compound-3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 2503549'
loop_
_audit_author_name
_audit_author_address
'V Shanmugapriya'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H7 N7 O10)'
_chemical_formula_sum            'C40 H28 N28 O40'
_chemical_formula_weight         1540.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           1
_space_group_name_H-M_alt        P1
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.309(4)
_cell_length_b                   11.351(5)
_cell_length_c                   12.680(5)
_cell_angle_alpha                89.771(13)
_cell_angle_beta                 89.807(13)
_cell_angle_gamma                89.955(14)
_cell_volume                     1483.8(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1492 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.5805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.2457
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15551
_diffrn_reflns_point_group_measured_fraction_full 0.773
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        24.708
_diffrn_reflns_theta_max         24.708
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.599
_reflns_Friedel_fraction_max     0.599
_reflns_number_gt                3686
_reflns_number_total             7818
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      0.949
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2310
_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:
 C028(H028), C02C(H02D), C02F(H02K), C02R(H02U)
2.b Idealised Me refined as rotating group:
 C02N(H02L,H02M,H02N), C02P(H02R,H02S,H02T), C02Q(H02E,H02F,H02G), C02S(H02A,
 H02B,H02C), C02T(H02O,H02P,H02Q), C02Y(H02V,H02W,H02X), C02Z(H02H,H02I,H02J),
 C030(H03A,H03B,H03C)
;
_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
N001 N 0.9846(11) 0.3731(13) 0.1245(10) 0.071(4) Uani 1 1 d . . . . .
O002 O 0.2988(10) 0.6295(11) 0.7891(10) 0.085(4) Uani 1 1 d . . . . .
O43 O -0.1299(12) 0.6272(13) 0.4418(10) 0.112(5) Uani 1 1 d . . . . .
O004 O 0.2006(10) 0.1305(12) 0.7861(10) 0.089(4) Uani 1 1 d . . . . .
N005 N 0.3349(10) 0.3033(10) 0.6314(9) 0.058(4) Uani 1 1 d . . . . .
O006 O 1.1270(12) 0.1501(14) 0.1862(10) 0.106(5) Uani 1 1 d . . . . .
N007 N 0.4830(11) 0.3723(12) 0.8689(10) 0.065(4) Uani 1 1 d . . . . .
O38 O 0.7754(14) 0.8350(13) 0.5618(8) 0.097(5) Uani 1 1 d . . . . .
O009 O 1.1136(16) 0.4936(17) -0.0328(12) 0.120(6) Uani 1 1 d . . . . .
O00A O 0.2744(13) 0.8385(14) 0.4311(10) 0.095(4) Uani 1 1 d . . . . .
N00B N 0.1644(11) 0.8075(11) 0.6318(9) 0.063(4) Uani 1 1 d . . . . .
O00C O 0.8567(13) 0.6443(13) 0.0471(11) 0.100(5) Uani 1 1 d . . . . .
N28 N 0.3169(15) 0.2730(16) 0.4357(12) 0.090(5) Uani 1 1 d . . . . .
N24 N -0.0301(13) 0.5969(14) 0.4831(11) 0.077(4) Uani 1 1 d . . . . .
N16 N 0.1819(17) 0.7802(17) 0.4363(12) 0.087(5) Uani 1 1 d . . . . .
N20 N 0.8171(14) 0.2760(15) 0.5565(12) 0.083(5) Uani 1 1 d . . . . .
N27 N 0.7141(13) 0.1692(13) 0.1210(13) 0.081(5) Uani 1 1 d . . . . .
O30 O 0.2227(12) 0.3377(13) 0.4315(8) 0.096(5) Uani 1 1 d . . . . .
O45 O 0.6297(14) 0.1273(12) 0.4399(10) 0.102(5) Uani 1 1 d . . . . .
O00K O 0.7035(10) 0.1304(11) 0.2095(9) 0.082(4) Uani 1 1 d . . . . .
O36 O 0.7961(11) 0.6313(10) 0.2078(9) 0.087(4) Uani 1 1 d . . . . .
N11 N 0.7878(13) 0.6679(11) 0.1200(13) 0.070(4) Uani 1 1 d . . . . .
N26 N 1.0253(17) 0.4312(15) -0.0594(13) 0.083(5) Uani 1 1 d . . . . .
N13 N 0.6813(15) 0.7693(15) 0.5580(13) 0.084(5) Uani 1 1 d . . . . .
N00P N 0.8382(11) 0.3043(11) 0.3631(9) 0.062(4) Uani 1 1 d . . . . .
N00Q N 0.0159(11) 0.8717(12) 0.8688(10) 0.070(4) Uani 1 1 d . . . . .
O00R O 0.3723(12) 0.6517(13) 0.1883(10) 0.105(5) Uani 1 1 d . . . . .
O42 O 0.6410(11) 0.1458(13) 0.0478(10) 0.100(5) Uani 1 1 d . . . . .
N30 N 0.6620(10) 0.8023(11) 0.3628(9) 0.064(4) Uani 1 1 d . . . . .
N23 N 0.2829(13) 0.6690(13) 0.8752(11) 0.075(5) Uani 1 1 d . . . . .
N00V N 0.5311(16) 0.0978(17) 0.4836(12) 0.081(5) Uani 1 1 d . . . . .
O00X O 0.0194(13) 0.5024(12) 0.4657(10) 0.105(5) Uani 1 1 d . . . . .
O00Y O 0.6288(11) 0.1512(13) 0.8077(10) 0.100(5) Uani 1 1 d . . . . .
N18 N 0.2155(13) 0.1710(14) 0.8750(12) 0.077(5) Uani 1 1 d . . . . .
O32 O 1.1329(11) 0.1271(13) 0.5542(10) 0.109(5) Uani 1 1 d . . . . .
O011 O 0.5192(14) 0.5033(14) 0.5262(12) 0.127(6) Uani 1 1 d . . . . .
O39 O 0.3670(13) 0.6250(15) 0.5553(10) 0.115(5) Uani 1 1 d . . . . .
N31 N 0.5147(11) 0.8693(12) 0.1252(10) 0.068(4) Uani 1 1 d . . . . .
N14 N 0.4677(14) 0.5944(14) 0.5132(10) 0.074(4) Uani 1 1 d . . . . .
N25 N -0.1042(15) 0.6177(17) 0.7167(13) 0.088(5) Uani 1 1 d . . . . .
N21 N 1.1025(11) 0.1232(13) 0.2748(11) 0.077(5) Uani 1 1 d . . . . .
O46 O 0.4810(16) 0.0038(17) 0.4653(13) 0.128(6) Uani 1 1 d . . . . .
N29 N 0.465(2) 0.931(2) -0.0578(15) 0.116(7) Uani 1 1 d . . . . .
N19 N 0.6006(14) 0.1222(17) 0.7165(12) 0.090(5) Uani 1 1 d . . . . .
O33 O 0.7215(12) 0.3363(13) 0.5621(9) 0.096(4) Uani 1 1 d . . . . .
C01B C 0.0975(13) 0.7955(13) 0.8213(10) 0.055(4) Uani 1 1 d . . . . .
O01C O -0.1101(14) 0.9941(14) 1.0298(12) 0.113(5) Uani 1 1 d . . . . .
C01D C 0.4719(13) 0.1770(14) 0.5583(13) 0.058(4) Uani 1 1 d . . . . .
O28 O 0.1414(12) 0.1463(13) 0.9485(9) 0.101(5) Uani 1 1 d . . . . .
O01F O -0.1330(11) 0.6503(13) 0.8068(11) 0.098(5) Uani 1 1 d . . . . .
O29 O 0.6522(14) 0.0383(14) 0.6714(11) 0.116(5) Uani 1 1 d . . . . .
C01H C 0.9508(17) 0.3678(18) 0.0198(12) 0.076(6) Uani 1 1 d . . . . .
N12 N 0.3977(14) 0.6237(15) 0.2750(12) 0.084(5) Uani 1 1 d . . . . .
C01J C 0.5966(14) 0.7941(14) 0.1739(10) 0.062(5) Uani 1 1 d . . . . .
O44 O 0.1326(15) 0.7321(17) 0.3623(10) 0.137(6) Uani 1 1 d . . . . .
N15 N -0.0215(17) 0.9294(16) 1.0530(16) 0.107(6) Uani 1 1 d . . . . .
O37 O 0.3555(12) 0.6474(13) 0.9498(10) 0.108(5) Uani 1 1 d . . . . .
C01N C 0.9999(14) 0.1866(15) 0.3307(11) 0.068(5) Uani 1 1 d . . . . .
O01O O 0.3711(15) 0.2308(15) 0.3635(11) 0.121(6) Uani 1 1 d . . . . .
N17 N 0.5318(19) 0.4344(16) 1.0546(13) 0.097(6) Uani 1 1 d . . . . .
O01Q O 0.6207(15) 0.4952(17) 1.0260(14) 0.123(6) Uani 1 1 d . . . . .
O01R O 0.9811(17) 0.0015(16) 0.5271(13) 0.138(7) Uani 1 1 d . . . . .
C01S C 0.1807(13) 0.7535(14) 0.8980(12) 0.061(4) Uani 1 1 d . . . . .
O31 O 1.1523(13) 0.0415(13) 0.3238(10) 0.112(5) Uani 1 1 d . . . . .
O27 O -0.1555(14) 0.5444(15) 0.6710(10) 0.118(6) Uani 1 1 d . . . . .
C01V C 0.4000(13) 0.2960(14) 0.8224(11) 0.054(4) Uani 1 1 d . . . . .
N22 N 1.0328(14) 0.0939(18) 0.5131(10) 0.086(5) Uani 1 1 d . . . . .
C01X C 0.0279(14) 0.6735(16) 0.5597(13) 0.066(5) Uani 1 1 d . . . . .
O01Y O 0.6295(16) 0.7265(17) 0.6324(10) 0.140(7) Uani 1 1 d . . . . .
C01Z C 0.9724(14) 0.1744(15) 0.4336(11) 0.064(5) Uani 1 1 d . . . . .
C020 C 0.8986(14) 0.2950(15) 0.1737(11) 0.065(5) Uani 1 1 d . . . . .
C021 C 0.5006(12) 0.1838(14) 0.6633(10) 0.055(4) Uani 1 1 d . . . . .
C022 C 0.4547(16) 0.3695(17) 0.9763(12) 0.076(6) Uani 1 1 d . . . . .
C023 C 0.0464(14) 0.8692(14) 0.9757(12) 0.060(5) Uani 1 1 d . . . . .
O024 O 0.5010(15) 0.9149(16) -0.1461(12) 0.137(6) Uani 1 1 d . . . . .
C025 C 0.0833(14) 0.7632(14) 0.7090(10) 0.059(5) Uani 1 1 d . . . . .
C026 C 0.5009(15) 0.6864(16) 0.3291(11) 0.070(5) Uani 1 1 d . . . . .
C027 C 0.6818(14) 0.7458(14) 0.1002(11) 0.067(5) Uani 1 1 d . . . . .
C028 C 0.8500(18) 0.2944(17) -0.0006(12) 0.071(5) Uani 1 1 d . . . . .
H028 H 0.812411 0.275874 -0.064942 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5448(17) 0.8700(16) 0.0189(11) 0.073(5) Uani 1 1 d . . . . .
C02A C 0.4135(12) 0.2640(13) 0.7092(9) 0.054(4) Uani 1 1 d . . . . .
C02B C 0.8176(12) 0.2540(15) 0.1003(10) 0.061(5) Uani 1 1 d . . . . .
C02C C 0.1457(17) 0.7949(16) 0.9903(13) 0.072(5) Uani 1 1 d . . . . .
H02D H 0.183331 0.775869 1.054696 0.087 Uiso 1 1 calc R U . . .
C02D C 0.3761(14) 0.2483(16) 0.5407(11) 0.066(5) Uani 1 1 d . . . . .
O02E O 0.8699(13) 0.2274(15) 0.6302(9) 0.129(6) Uani 1 1 d . . . . .
C02F C 0.3526(18) 0.2963(16) 0.9951(13) 0.072(5) Uani 1 1 d . . . . .
H02K H 0.313070 0.280529 1.059592 0.086 Uiso 1 1 calc R U . . .
O25 O 0.0082(17) 0.9116(16) 1.1466(12) 0.144(7) Uani 1 1 d . . . . .
O41 O 0.3458(14) 0.5442(16) 0.3252(11) 0.130(6) Uani 1 1 d . . . . .
C02I C 0.3192(15) 0.2489(15) 0.8950(11) 0.065(5) Uani 1 1 d . . . . .
C02J C 0.9158(12) 0.2633(13) 0.2863(11) 0.055(4) Uani 1 1 d . . . . .
C02K C 0.6273(14) 0.7511(15) 0.4553(9) 0.063(5) Uani 1 1 d . . . . .
C02L C 0.5282(15) 0.6757(16) 0.4362(11) 0.068(5) Uani 1 1 d . . . . .
C02M C 0.5856(14) 0.7647(16) 0.2869(11) 0.067(5) Uani 1 1 d . . . . .
C02N C 0.2278(15) 0.3868(15) 0.6494(12) 0.072(5) Uani 1 1 d . . . . .
H02L H 0.151859 0.344413 0.671478 0.107 Uiso 1 1 calc R U . . .
H02M H 0.209762 0.428768 0.585222 0.107 Uiso 1 1 calc R U . . .
H02N H 0.252076 0.441713 0.703240 0.107 Uiso 1 1 calc R U . . .
C02O C 0.1232(15) 0.7492(16) 0.5390(11) 0.067(5) Uani 1 1 d . . . . .
C02P C 0.4162(16) 0.9421(16) 0.1786(13) 0.083(6) Uani 1 1 d . . . . .
H02R H 0.420672 0.928955 0.253360 0.125 Uiso 1 1 calc R U . . .
H02S H 0.331529 0.921037 0.153725 0.125 Uiso 1 1 calc R U . . .
H02T H 0.432239 1.023776 0.163601 0.125 Uiso 1 1 calc R U . . .
C02Q C 0.2692(16) 0.8867(17) 0.6498(13) 0.083(5) Uani 1 1 d . . . . .
H02E H 0.267231 0.912433 0.721814 0.125 Uiso 1 1 calc R U . . .
H02F H 0.261013 0.953709 0.603809 0.125 Uiso 1 1 calc R U . . .
H02G H 0.349911 0.847426 0.635878 0.125 Uiso 1 1 calc R U . . .
C02R C 0.6424(18) 0.796(2) 0.0003(13) 0.093(7) Uani 1 1 d . . . . .
H02U H 0.678866 0.779666 -0.065183 0.111 Uiso 1 1 calc R U . . .
C02S C 1.0796(13) 0.4454(17) 0.1781(14) 0.087(6) Uani 1 1 d . . . . .
H02A H 1.165295 0.418843 0.160289 0.131 Uiso 1 1 calc R U . . .
H02B H 1.066818 0.439187 0.252928 0.131 Uiso 1 1 calc R U . . .
H02C H 1.069429 0.526039 0.156510 0.131 Uiso 1 1 calc R U . . .
C02T C 0.5828(16) 0.448(2) 0.8165(15) 0.101(7) Uani 1 1 d . . . . .
H02O H 0.667266 0.414257 0.827804 0.151 Uiso 1 1 calc R U . . .
H02P H 0.579727 0.525427 0.845727 0.151 Uiso 1 1 calc R U . . .
H02Q H 0.565744 0.451607 0.742165 0.151 Uiso 1 1 calc R U . . .
O26 O 0.4940(15) 0.4111(16) 1.1451(11) 0.137(6) Uani 1 1 d . . . . .
O34 O 0.9950(13) 0.4126(15) -0.1498(11) 0.126(6) Uani 1 1 d . . . . .
C02W C 0.8732(16) 0.2526(16) 0.4538(10) 0.070(5) Uani 1 1 d . . . . .
C02X C -0.0022(13) 0.6823(16) 0.6662(10) 0.060(5) Uani 1 1 d . . . . .
C02Y C 0.7737(14) 0.8898(18) 0.3435(14) 0.092(6) Uani 1 1 d . . . . .
H02V H 0.761989 0.957530 0.387598 0.137 Uiso 1 1 calc R U . . .
H02W H 0.773941 0.913829 0.270842 0.137 Uiso 1 1 calc R U . . .
H02X H 0.854736 0.852472 0.360054 0.137 Uiso 1 1 calc R U . . .
C02Z C -0.0804(17) 0.9431(17) 0.8120(14) 0.093(6) Uani 1 1 d . . . . .
H02H H -0.064740 0.937589 0.737497 0.140 Uiso 1 1 calc R U . . .
H02I H -0.073467 1.023771 0.833562 0.140 Uiso 1 1 calc R U . . .
H02J H -0.165896 0.914402 0.827790 0.140 Uiso 1 1 calc R U . . .
C030 C 0.7279(15) 0.3865(16) 0.3475(14) 0.083(5) Uani 1 1 d . . . . .
H03A H 0.722642 0.408337 0.274458 0.125 Uiso 1 1 calc R U . . .
H03B H 0.741037 0.455802 0.389368 0.125 Uiso 1 1 calc R U . . .
H03C H 0.648718 0.348713 0.368783 0.125 Uiso 1 1 calc R U . . .
O35 O 0.3821(16) 0.9979(14) -0.0310(13) 0.116(6) Uani 1 1 d . . . . .


_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
N001 C01H 1.375(19) . ?
N001 C020 1.40(2) . ?
N001 C02S 1.45(2) . ?
O002 N23 1.192(17) . ?
O43 N24 1.205(15) . ?
O004 N18 1.229(17) . ?
N005 C02A 1.353(15) . ?
N005 C02D 1.377(19) . ?
N005 C02N 1.472(18) . ?
O006 N21 1.189(16) . ?
N007 C01V 1.356(18) . ?
N007 C022 1.39(2) . ?
N007 C02T 1.49(2) . ?
O38 N13 1.226(18) . ?
O009 N26 1.20(2) . ?
O00A N16 1.162(17) . ?
N00B C025 1.380(18) . ?
N00B C02O 1.418(19) . ?
N00B C02Q 1.43(2) . ?
O00C N11 1.195(17) . ?
N28 O30 1.219(18) . ?
N28 O01O 1.175(18) . ?
N28 C02D 1.491(19) . ?
N24 O00X 1.208(17) . ?
N24 C01X 1.44(2) . ?
N16 O44 1.20(2) . ?
N16 C02O 1.48(2) . ?
N20 O33 1.201(16) . ?
N20 O02E 1.213(16) . ?
N20 C02W 1.45(2) . ?
N27 O00K 1.209(17) . ?
N27 O42 1.227(16) . ?
N27 C02B 1.46(2) . ?
O45 N00V 1.203(18) . ?
O36 N11 1.190(16) . ?
N11 C027 1.427(19) . ?
N26 C01H 1.45(2) . ?
N26 O34 1.208(19) . ?
N13 O01Y 1.185(19) . ?
N13 C02K 1.434(19) . ?
N00P C02J 1.342(17) . ?
N00P C02W 1.340(17) . ?
N00P C030 1.484(19) . ?
N00Q C01B 1.349(18) . ?
N00Q C023 1.393(18) . ?
N00Q C02Z 1.470(19) . ?
O00R N12 1.173(17) . ?
N30 C02K 1.354(18) . ?
N30 C02M 1.318(19) . ?
N30 C02Y 1.54(2) . ?
N23 O37 1.232(15) . ?
N23 C01S 1.45(2) . ?
N00V O46 1.209(19) . ?
N00V C01D 1.44(2) . ?
O00Y N19 1.238(19) . ?
N18 O28 1.235(17) . ?
N18 C02I 1.41(2) . ?
O32 N22 1.218(17) . ?
O011 N14 1.174(16) . ?
O39 N14 1.217(16) . ?
N31 C01J 1.350(17) . ?
N31 C31 1.382(19) . ?
N31 C02P 1.47(2) . ?
N14 C02L 1.48(2) . ?
N25 O01F 1.238(19) . ?
N25 O27 1.147(19) . ?
N25 C02X 1.43(2) . ?
N21 C01N 1.46(2) . ?
N21 O31 1.228(16) . ?
N29 O024 1.19(2) . ?
N29 C31 1.45(2) . ?
N29 O35 1.20(3) . ?
N19 O29 1.233(19) . ?
N19 C021 1.416(18) . ?
C01B C01S 1.383(17) . ?
C01B C025 1.48(2) . ?
O01C N15 1.209(19) . ?
C01D C021 1.367(19) . ?
C01D C02D 1.30(2) . ?
C01H C028 1.36(2) . ?
N12 C026 1.46(2) . ?
N12 O41 1.225(19) . ?
C01J C027 1.39(2) . ?
C01J C02M 1.473(19) . ?
N15 C023 1.38(2) . ?
N15 O25 1.24(2) . ?
C01N C01Z 1.34(2) . ?
C01N C02J 1.351(18) . ?
N17 O01Q 1.20(2) . ?
N17 C022 1.47(2) . ?
N17 O26 1.24(2) . ?
O01R N22 1.189(19) . ?
C01S C02C 1.31(2) . ?
C01V C02A 1.49(2) . ?
C01V C02I 1.35(2) . ?
N22 C01Z 1.50(2) . ?
C01X C02O 1.33(2) . ?
C01X C02X 1.39(2) . ?
C01Z C02W 1.38(2) . ?
C020 C02B 1.338(19) . ?
C020 C02J 1.482(19) . ?
C021 C02A 1.405(19) . ?
C022 C02F 1.36(2) . ?
C023 C02C 1.34(2) . ?
C025 C02X 1.39(2) . ?
C026 C02L 1.39(2) . ?
C026 C02M 1.36(2) . ?
C027 C02R 1.45(2) . ?
C028 H028 0.9300 . ?
C028 C02B 1.40(2) . ?
C31 C02R 1.33(2) . ?
C02C H02D 0.9300 . ?
C02F H02K 0.9300 . ?
C02F C02I 1.42(2) . ?
C02K C02L 1.36(2) . ?
C02N H02L 0.9600 . ?
C02N H02M 0.9600 . ?
C02N H02N 0.9600 . ?
C02P H02R 0.9600 . ?
C02P H02S 0.9600 . ?
C02P H02T 0.9600 . ?
C02Q H02E 0.9600 . ?
C02Q H02F 0.9600 . ?
C02Q H02G 0.9600 . ?
C02R H02U 0.9300 . ?
C02S H02A 0.9600 . ?
C02S H02B 0.9600 . ?
C02S H02C 0.9600 . ?
C02T H02O 0.9600 . ?
C02T H02P 0.9600 . ?
C02T H02Q 0.9600 . ?
C02Y H02V 0.9600 . ?
C02Y H02W 0.9600 . ?
C02Y H02X 0.9600 . ?
C02Z H02H 0.9600 . ?
C02Z H02I 0.9600 . ?
C02Z H02J 0.9600 . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 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
C01H N001 C020 103.8(13) . . ?
C01H N001 C02S 130.8(15) . . ?
C020 N001 C02S 125.3(13) . . ?
C02A N005 C02D 106.0(11) . . ?
C02A N005 C02N 123.2(12) . . ?
C02D N005 C02N 130.8(12) . . ?
C01V N007 C022 106.4(13) . . ?
C01V N007 C02T 127.5(13) . . ?
C022 N007 C02T 126.0(15) . . ?
C025 N00B C02O 103.7(13) . . ?
C025 N00B C02Q 124.9(12) . . ?
C02O N00B C02Q 131.2(14) . . ?
O30 N28 C02D 118.6(16) . . ?
O01O N28 O30 126.1(15) . . ?
O01O N28 C02D 115.2(15) . . ?
O43 N24 O00X 122.2(15) . . ?
O43 N24 C01X 118.6(15) . . ?
O00X N24 C01X 119.1(12) . . ?
O00A N16 O44 124.4(16) . . ?
O00A N16 C02O 121.2(16) . . ?
O44 N16 C02O 114.1(18) . . ?
O33 N20 O02E 125.6(16) . . ?
O33 N20 C02W 118.9(14) . . ?
O02E N20 C02W 115.4(14) . . ?
O00K N27 O42 124.7(17) . . ?
O00K N27 C02B 117.9(11) . . ?
O42 N27 C02B 117.3(15) . . ?
O00C N11 C027 117.2(15) . . ?
O36 N11 O00C 126.9(14) . . ?
O36 N11 C027 115.8(15) . . ?
O009 N26 C01H 119.8(17) . . ?
O009 N26 O34 124.7(16) . . ?
O34 N26 C01H 115.5(18) . . ?
O38 N13 C02K 115.8(16) . . ?
O01Y N13 O38 124.8(16) . . ?
O01Y N13 C02K 119.2(17) . . ?
C02J N00P C030 125.3(12) . . ?
C02W N00P C02J 108.1(12) . . ?
C02W N00P C030 126.5(14) . . ?
C01B N00Q C023 106.4(11) . . ?
C01B N00Q C02Z 123.7(13) . . ?
C023 N00Q C02Z 129.9(14) . . ?
C02K N30 C02Y 127.4(12) . . ?
C02M N30 C02K 109.7(14) . . ?
C02M N30 C02Y 122.9(12) . . ?
O002 N23 O37 123.2(15) . . ?
O002 N23 C01S 122.0(12) . . ?
O37 N23 C01S 114.7(15) . . ?
O45 N00V O46 121.2(18) . . ?
O45 N00V C01D 118.9(18) . . ?
O46 N00V C01D 119.9(16) . . ?
O004 N18 O28 121.9(17) . . ?
O004 N18 C02I 120.0(13) . . ?
O28 N18 C02I 118.2(16) . . ?
C01J N31 C31 108.0(13) . . ?
C01J N31 C02P 125.1(12) . . ?
C31 N31 C02P 126.8(12) . . ?
O011 N14 O39 125.2(16) . . ?
O011 N14 C02L 116.7(14) . . ?
O39 N14 C02L 118.0(14) . . ?
O01F N25 C02X 115.6(16) . . ?
O27 N25 O01F 125.2(16) . . ?
O27 N25 C02X 119.1(16) . . ?
O006 N21 C01N 118.9(12) . . ?
O006 N21 O31 125.5(14) . . ?
O31 N21 C01N 115.4(13) . . ?
O024 N29 C31 113(2) . . ?
O024 N29 O35 125.8(17) . . ?
O35 N29 C31 121(2) . . ?
O00Y N19 C021 119.1(17) . . ?
O29 N19 O00Y 122.7(14) . . ?
O29 N19 C021 118.2(14) . . ?
N00Q C01B C01S 107.0(12) . . ?
N00Q C01B C025 121.9(11) . . ?
C01S C01B C025 130.9(14) . . ?
C021 C01D N00V 125.8(13) . . ?
C02D C01D N00V 126.7(15) . . ?
C02D C01D C021 107.4(14) . . ?
N001 C01H N26 120.6(18) . . ?
C028 C01H N001 114.2(14) . . ?
C028 C01H N26 125.1(16) . . ?
O00R N12 C026 118.5(15) . . ?
O00R N12 O41 125.8(17) . . ?
O41 N12 C026 115.7(14) . . ?
N31 C01J C027 109.6(11) . . ?
N31 C01J C02M 122.6(13) . . ?
C027 C01J C02M 127.7(13) . . ?
O01C N15 C023 120.6(19) . . ?
O01C N15 O25 121.2(19) . . ?
O25 N15 C023 118.2(16) . . ?
C01Z C01N N21 125.0(13) . . ?
C01Z C01N C02J 109.6(14) . . ?
C02J C01N N21 125.4(12) . . ?
O01Q N17 C022 119.9(18) . . ?
O01Q N17 O26 129.6(19) . . ?
O26 N17 C022 110(2) . . ?
C01B C01S N23 122.4(13) . . ?
C02C C01S N23 127.9(14) . . ?
C02C C01S C01B 109.5(14) . . ?
N007 C01V C02A 121.4(12) . . ?
C02I C01V N007 110.2(13) . . ?
C02I C01V C02A 128.1(14) . . ?
O32 N22 C01Z 117.1(17) . . ?
O01R N22 O32 126.2(15) . . ?
O01R N22 C01Z 116.7(14) . . ?
C02O C01X N24 124.6(15) . . ?
C02O C01X C02X 107.8(15) . . ?
C02X C01X N24 127.6(17) . . ?
C01N C01Z N22 129.0(16) . . ?
C01N C01Z C02W 105.7(12) . . ?
C02W C01Z N22 125.3(14) . . ?
N001 C020 C02J 120.2(13) . . ?
C02B C020 N001 108.0(12) . . ?
C02B C020 C02J 131.5(15) . . ?
C01D C021 N19 126.5(14) . . ?
C01D C021 C02A 107.6(11) . . ?
C02A C021 N19 125.9(12) . . ?
N007 C022 N17 122.6(18) . . ?
C02F C022 N007 109.9(15) . . ?
C02F C022 N17 127.5(17) . . ?
N15 C023 N00Q 124.5(15) . . ?
C02C C023 N00Q 108.6(15) . . ?
C02C C023 N15 126.8(16) . . ?
N00B C025 C01B 122.0(14) . . ?
N00B C025 C02X 110.3(11) . . ?
C02X C025 C01B 127.5(13) . . ?
C02L C026 N12 124.7(16) . . ?
C02M C026 N12 127.3(13) . . ?
C02M C026 C02L 107.9(16) . . ?
N11 C027 C02R 127.8(16) . . ?
C01J C027 N11 127.4(13) . . ?
C01J C027 C02R 104.8(14) . . ?
C01H C028 H028 129.0 . . ?
C01H C028 C02B 102.0(13) . . ?
C02B C028 H028 129.0 . . ?
N31 C31 N29 122.1(17) . . ?
C02R C31 N31 109.7(12) . . ?
C02R C31 N29 127.6(17) . . ?
N005 C02A C01V 124.6(12) . . ?
N005 C02A C021 107.1(11) . . ?
C021 C02A C01V 128.2(11) . . ?
C020 C02B N27 124.3(13) . . ?
C020 C02B C028 112.0(15) . . ?
C028 C02B N27 123.5(13) . . ?
C01S C02C C023 108.2(14) . . ?
C01S C02C H02D 125.9 . . ?
C023 C02C H02D 125.9 . . ?
N005 C02D N28 122.4(14) . . ?
C01D C02D N005 111.9(13) . . ?
C01D C02D N28 125.7(15) . . ?
C022 C02F H02K 127.3 . . ?
C022 C02F C02I 105.5(15) . . ?
C02I C02F H02K 127.3 . . ?
N18 C02I C02F 125.8(16) . . ?
C01V C02I N18 126.2(13) . . ?
C01V C02I C02F 107.9(16) . . ?
N00P C02J C01N 107.6(12) . . ?
N00P C02J C020 122.9(12) . . ?
C01N C02J C020 129.4(13) . . ?
N30 C02K N13 128.4(17) . . ?
N30 C02K C02L 108.2(11) . . ?
C02L C02K N13 123.4(15) . . ?
C026 C02L N14 127.6(18) . . ?
C02K C02L N14 126.3(13) . . ?
C02K C02L C026 106.0(14) . . ?
N30 C02M C01J 126.4(15) . . ?
N30 C02M C026 108.1(13) . . ?
C026 C02M C01J 125.3(15) . . ?
N005 C02N H02L 109.5 . . ?
N005 C02N H02M 109.5 . . ?
N005 C02N H02N 109.5 . . ?
H02L C02N H02M 109.5 . . ?
H02L C02N H02N 109.5 . . ?
H02M C02N H02N 109.5 . . ?
N00B C02O N16 119.9(18) . . ?
C01X C02O N00B 111.3(14) . . ?
C01X C02O N16 128.8(15) . . ?
N31 C02P H02R 109.5 . . ?
N31 C02P H02S 109.5 . . ?
N31 C02P H02T 109.5 . . ?
H02R C02P H02S 109.5 . . ?
H02R C02P H02T 109.5 . . ?
H02S C02P H02T 109.5 . . ?
N00B C02Q H02E 109.5 . . ?
N00B C02Q H02F 109.5 . . ?
N00B C02Q H02G 109.5 . . ?
H02E C02Q H02F 109.5 . . ?
H02E C02Q H02G 109.5 . . ?
H02F C02Q H02G 109.5 . . ?
C027 C02R H02U 126.1 . . ?
C31 C02R C027 107.8(16) . . ?
C31 C02R H02U 126.1 . . ?
N001 C02S H02A 109.5 . . ?
N001 C02S H02B 109.5 . . ?
N001 C02S H02C 109.5 . . ?
H02A C02S H02B 109.5 . . ?
H02A C02S H02C 109.5 . . ?
H02B C02S H02C 109.5 . . ?
N007 C02T H02O 109.5 . . ?
N007 C02T H02P 109.5 . . ?
N007 C02T H02Q 109.5 . . ?
H02O C02T H02P 109.5 . . ?
H02O C02T H02Q 109.5 . . ?
H02P C02T H02Q 109.5 . . ?
N00P C02W N20 125.7(17) . . ?
N00P C02W C01Z 108.8(13) . . ?
C01Z C02W N20 125.5(14) . . ?
C01X C02X N25 123.9(16) . . ?
C025 C02X N25 129.2(14) . . ?
C025 C02X C01X 106.9(13) . . ?
N30 C02Y H02V 109.5 . . ?
N30 C02Y H02W 109.5 . . ?
N30 C02Y H02X 109.5 . . ?
H02V C02Y H02W 109.5 . . ?
H02V C02Y H02X 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
N00Q C02Z H02H 109.5 . . ?
N00Q C02Z H02I 109.5 . . ?
N00Q C02Z H02J 109.5 . . ?
H02H C02Z H02I 109.5 . . ?
H02H C02Z H02J 109.5 . . ?
H02I C02Z H02J 109.5 . . ?
N00P C030 H03A 109.5 . . ?
N00P C030 H03B 109.5 . . ?
N00P C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 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
N001 C01H C028 C02B 1.6(18) . . . . ?
N001 C020 C02B N27 179.5(13) . . . . ?
N001 C020 C02B C028 4.3(18) . . . . ?
N001 C020 C02J N00P 106.4(16) . . . . ?
N001 C020 C02J C01N -78(2) . . . . ?
O002 N23 C01S C01B -1(2) . . . . ?
O002 N23 C01S C02C 173.1(17) . . . . ?
O43 N24 C01X C02O -97.1(19) . . . . ?
O43 N24 C01X C02X 83(2) . . . . ?
O004 N18 C02I C01V 8(2) . . . . ?
O004 N18 C02I C02F -175.8(14) . . . . ?
O006 N21 C01N C01Z -172.2(17) . . . . ?
O006 N21 C01N C02J 10(3) . . . . ?
N007 C01V C02A N005 -105.9(15) . . . . ?
N007 C01V C02A C021 79(2) . . . . ?
N007 C01V C02I N18 176.3(13) . . . . ?
N007 C01V C02I C02F -0.7(16) . . . . ?
N007 C022 C02F C02I 1.9(17) . . . . ?
O38 N13 C02K N30 -4(2) . . . . ?
O38 N13 C02K C02L 175.9(14) . . . . ?
O009 N26 C01H N001 -4(2) . . . . ?
O009 N26 C01H C028 -179.5(18) . . . . ?
O00A N16 C02O N00B 12(2) . . . . ?
O00A N16 C02O C01X -171.4(16) . . . . ?
N00B C025 C02X N25 -178.4(14) . . . . ?
N00B C025 C02X C01X 1.4(16) . . . . ?
O00C N11 C027 C01J -173.6(16) . . . . ?
O00C N11 C027 C02R 4(2) . . . . ?
N24 C01X C02O N00B -176.8(13) . . . . ?
N24 C01X C02O N16 6(2) . . . . ?
N24 C01X C02X N25 -3(2) . . . . ?
N24 C01X C02X C025 177.0(14) . . . . ?
O30 N28 C02D N005 -5(2) . . . . ?
O30 N28 C02D C01D 176.3(16) . . . . ?
O45 N00V C01D C021 -87(2) . . . . ?
O45 N00V C01D C02D 98.3(19) . . . . ?
O00K N27 C02B C020 -3(2) . . . . ?
O00K N27 C02B C028 172.0(14) . . . . ?
O36 N11 C027 C01J 8(2) . . . . ?
O36 N11 C027 C02R -174.9(17) . . . . ?
N11 C027 C02R C31 -175.7(16) . . . . ?
N26 C01H C028 C02B 177.6(14) . . . . ?
N13 C02K C02L N14 -5(2) . . . . ?
N13 C02K C02L C026 177.8(13) . . . . ?
N00Q C01B C01S N23 -179.8(13) . . . . ?
N00Q C01B C01S C02C 4.7(18) . . . . ?
N00Q C01B C025 N00B 104.5(16) . . . . ?
N00Q C01B C025 C02X -80(2) . . . . ?
N00Q C023 C02C C01S 1.7(19) . . . . ?
O00R N12 C026 C02L 169.6(15) . . . . ?
O00R N12 C026 C02M -10(2) . . . . ?
O42 N27 C02B C020 174.8(15) . . . . ?
O42 N27 C02B C028 -11(2) . . . . ?
N30 C02K C02L N14 174.8(14) . . . . ?
N30 C02K C02L C026 -2.1(16) . . . . ?
N23 C01S C02C C023 -179.1(14) . . . . ?
N00V C01D C021 N19 6(3) . . . . ?
N00V C01D C021 C02A -174.8(15) . . . . ?
N00V C01D C02D N005 174.2(15) . . . . ?
N00V C01D C02D N28 -7(3) . . . . ?
O00X N24 C01X C02O 86(2) . . . . ?
O00X N24 C01X C02X -93(2) . . . . ?
O00Y N19 C021 C01D 168.4(16) . . . . ?
O00Y N19 C021 C02A -11(2) . . . . ?
O32 N22 C01Z C01N 84(2) . . . . ?
O32 N22 C01Z C02W -96.8(19) . . . . ?
O011 N14 C02L C026 92.3(19) . . . . ?
O011 N14 C02L C02K -84(2) . . . . ?
O39 N14 C02L C026 -85(2) . . . . ?
O39 N14 C02L C02K 98.5(19) . . . . ?
N31 C01J C027 N11 176.1(14) . . . . ?
N31 C01J C027 C02R -1.5(18) . . . . ?
N31 C01J C02M N30 -105.8(17) . . . . ?
N31 C01J C02M C026 80(2) . . . . ?
N31 C31 C02R C027 -2(2) . . . . ?
N21 C01N C01Z N22 -2(3) . . . . ?
N21 C01N C01Z C02W 178.0(15) . . . . ?
N21 C01N C02J N00P -179.1(15) . . . . ?
N21 C01N C02J C020 5(3) . . . . ?
O46 N00V C01D C021 93.6(19) . . . . ?
O46 N00V C01D C02D -81(2) . . . . ?
N29 C31 C02R C027 -172.9(16) . . . . ?
N19 C021 C02A N005 179.5(14) . . . . ?
N19 C021 C02A C01V -5(3) . . . . ?
O33 N20 C02W N00P 9(2) . . . . ?
O33 N20 C02W C01Z -171.8(16) . . . . ?
C01B N00Q C023 N15 -175.3(15) . . . . ?
C01B N00Q C023 C02C 1.3(17) . . . . ?
C01B C01S C02C C023 -4(2) . . . . ?
C01B C025 C02X N25 6(3) . . . . ?
C01B C025 C02X C01X -174.5(13) . . . . ?
O01C N15 C023 N00Q -4(3) . . . . ?
O01C N15 C023 C02C -179.7(18) . . . . ?
C01D C021 C02A N005 0.0(16) . . . . ?
C01D C021 C02A C01V 175.9(14) . . . . ?
O28 N18 C02I C01V -171.8(14) . . . . ?
O28 N18 C02I C02F 5(2) . . . . ?
O01F N25 C02X C01X -167.9(15) . . . . ?
O01F N25 C02X C025 12(2) . . . . ?
O29 N19 C021 C01D -15(2) . . . . ?
O29 N19 C021 C02A 165.9(16) . . . . ?
C01H N001 C020 C02B -3.0(16) . . . . ?
C01H N001 C020 C02J 171.6(13) . . . . ?
C01H C028 C02B N27 -178.8(13) . . . . ?
C01H C028 C02B C020 -3.6(18) . . . . ?
N12 C026 C02L N14 5(2) . . . . ?
N12 C026 C02L C02K -177.9(14) . . . . ?
N12 C026 C02M N30 179.1(14) . . . . ?
N12 C026 C02M C01J -6(3) . . . . ?
C01J N31 C31 N29 172.5(15) . . . . ?
C01J N31 C31 C02R 0.7(19) . . . . ?
C01J C027 C02R C31 2(2) . . . . ?
O44 N16 C02O N00B -174.5(15) . . . . ?
O44 N16 C02O C01X 3(2) . . . . ?
N15 C023 C02C C01S 178.1(16) . . . . ?
O37 N23 C01S C01B 174.4(15) . . . . ?
O37 N23 C01S C02C -11(2) . . . . ?
C01N C01Z C02W N20 -175.7(15) . . . . ?
C01N C01Z C02W N00P 3.6(18) . . . . ?
O01O N28 C02D N005 171.3(16) . . . . ?
O01O N28 C02D C01D -7(3) . . . . ?
N17 C022 C02F C02I -175.4(14) . . . . ?
O01Q N17 C022 N007 2(2) . . . . ?
O01Q N17 C022 C02F 179.1(19) . . . . ?
O01R N22 C01Z C01N -94(2) . . . . ?
O01R N22 C01Z C02W 86(2) . . . . ?
C01S C01B C025 N00B -81(2) . . . . ?
C01S C01B C025 C02X 94(2) . . . . ?
O31 N21 C01N C01Z 11(2) . . . . ?
O31 N21 C01N C02J -166.6(16) . . . . ?
O27 N25 C02X C01X 9(2) . . . . ?
O27 N25 C02X C025 -171.1(17) . . . . ?
C01V N007 C022 N17 175.1(13) . . . . ?
C01V N007 C022 C02F -2.3(16) . . . . ?
N22 C01Z C02W N20 5(3) . . . . ?
N22 C01Z C02W N00P -176.0(15) . . . . ?
O01Y N13 C02K N30 171.7(17) . . . . ?
O01Y N13 C02K C02L -8(2) . . . . ?
C01Z C01N C02J N00P 2.9(18) . . . . ?
C01Z C01N C02J C020 -172.8(15) . . . . ?
C020 N001 C01H N26 -175.4(14) . . . . ?
C020 N001 C01H C028 0.8(17) . . . . ?
C021 C01D C02D N005 -1.3(18) . . . . ?
C021 C01D C02D N28 177.1(14) . . . . ?
C022 N007 C01V C02A -171.8(13) . . . . ?
C022 N007 C01V C02I 1.9(15) . . . . ?
C022 C02F C02I N18 -177.8(14) . . . . ?
C022 C02F C02I C01V -0.7(17) . . . . ?
C023 N00Q C01B C01S -3.5(15) . . . . ?
C023 N00Q C01B C025 172.2(14) . . . . ?
O024 N29 C31 N31 -175.0(18) . . . . ?
O024 N29 C31 C02R -5(3) . . . . ?
C025 N00B C02O N16 175.7(11) . . . . ?
C025 N00B C02O C01X -1.9(15) . . . . ?
C025 C01B C01S N23 5(2) . . . . ?
C025 C01B C01S C02C -170.5(16) . . . . ?
C027 C01J C02M N30 79(2) . . . . ?
C027 C01J C02M C026 -95(2) . . . . ?
C31 N31 C01J C027 0.6(17) . . . . ?
C31 N31 C01J C02M -175.2(16) . . . . ?
C02A N005 C02D N28 -177.2(13) . . . . ?
C02A N005 C02D C01D 1.3(17) . . . . ?
C02A C01V C02I N18 -11(2) . . . . ?
C02A C01V C02I C02F 172.4(13) . . . . ?
C02B C020 C02J N00P -80(2) . . . . ?
C02B C020 C02J C01N 95(2) . . . . ?
C02D N005 C02A C01V -176.8(14) . . . . ?
C02D N005 C02A C021 -0.8(15) . . . . ?
C02D C01D C021 N19 -178.7(15) . . . . ?
C02D C01D C021 C02A 0.8(17) . . . . ?
O02E N20 C02W N00P -173.9(16) . . . . ?
O02E N20 C02W C01Z 5(2) . . . . ?
O25 N15 C023 N00Q 173.6(17) . . . . ?
O25 N15 C023 C02C -2(3) . . . . ?
O41 N12 C026 C02L -11(2) . . . . ?
O41 N12 C026 C02M 169.4(16) . . . . ?
C02I C01V C02A N005 82(2) . . . . ?
C02I C01V C02A C021 -93.5(19) . . . . ?
C02J N00P C02W N20 177.4(14) . . . . ?
C02J N00P C02W C01Z -1.9(17) . . . . ?
C02J C01N C01Z N22 175.6(16) . . . . ?
C02J C01N C01Z C02W -4.0(19) . . . . ?
C02J C020 C02B N27 6(3) . . . . ?
C02J C020 C02B C028 -169.4(15) . . . . ?
C02K N30 C02M C01J -176.1(14) . . . . ?
C02K N30 C02M C026 -1.0(17) . . . . ?
C02L C026 C02M N30 -0.3(17) . . . . ?
C02L C026 C02M C01J 174.8(14) . . . . ?
C02M N30 C02K N13 -177.9(14) . . . . ?
C02M N30 C02K C02L 2.0(17) . . . . ?
C02M C01J C027 N11 -8(3) . . . . ?
C02M C01J C027 C02R 174.0(17) . . . . ?
C02M C026 C02L N14 -175.3(15) . . . . ?
C02M C026 C02L C02K 1.5(17) . . . . ?
C02N N005 C02A C01V 2(2) . . . . ?
C02N N005 C02A C021 178.3(14) . . . . ?
C02N N005 C02D N28 4(2) . . . . ?
C02N N005 C02D C01D -177.6(14) . . . . ?
C02O N00B C025 C01B 176.3(12) . . . . ?
C02O N00B C025 C02X 0.2(14) . . . . ?
C02O C01X C02X N25 177.2(13) . . . . ?
C02O C01X C02X C025 -2.5(16) . . . . ?
C02P N31 C01J C027 -176.2(14) . . . . ?
C02P N31 C01J C02M 8(2) . . . . ?
C02P N31 C31 N29 -11(2) . . . . ?
C02P N31 C31 C02R 177.4(17) . . . . ?
C02Q N00B C025 C01B 0(2) . . . . ?
C02Q N00B C025 C02X -175.7(13) . . . . ?
C02Q N00B C02O N16 -9(2) . . . . ?
C02Q N00B C02O C01X 173.7(14) . . . . ?
C02S N001 C01H N26 8(2) . . . . ?
C02S N001 C01H C028 -175.5(15) . . . . ?
C02S N001 C020 C02B 173.6(14) . . . . ?
C02S N001 C020 C02J -12(2) . . . . ?
C02T N007 C01V C02A 10(2) . . . . ?
C02T N007 C01V C02I -176.5(14) . . . . ?
C02T N007 C022 N17 -6(2) . . . . ?
C02T N007 C022 C02F 176.1(14) . . . . ?
O26 N17 C022 N007 -174.9(15) . . . . ?
O26 N17 C022 C02F 2(2) . . . . ?
O34 N26 C01H N001 173.7(16) . . . . ?
O34 N26 C01H C028 -2(2) . . . . ?
C02W N00P C02J C01N -0.6(17) . . . . ?
C02W N00P C02J C020 175.4(14) . . . . ?
C02X C01X C02O N00B 2.8(16) . . . . ?
C02X C01X C02O N16 -174.5(13) . . . . ?
C02Y N30 C02K N13 3(2) . . . . ?
C02Y N30 C02K C02L -177.0(13) . . . . ?
C02Y N30 C02M C01J 3(2) . . . . ?
C02Y N30 C02M C026 178.0(13) . . . . ?
C02Z N00Q C01B C01S 174.6(14) . . . . ?
C02Z N00Q C01B C025 -10(2) . . . . ?
C02Z N00Q C023 N15 7(2) . . . . ?
C02Z N00Q C023 C02C -176.7(16) . . . . ?
C030 N00P C02J C01N -177.0(15) . . . . ?
C030 N00P C02J C020 -1(2) . . . . ?
C030 N00P C02W N20 -6(2) . . . . ?
C030 N00P C02W C01Z 174.5(15) . . . . ?
O35 N29 C31 N31 12(3) . . . . ?
O35 N29 C31 C02R -178(2) . . . . ?


# start Validation Reply Form
_vrf_PLAT029_compound7           
;
PROBLEM: diffrn_measured_fraction_theta_full value Low
RESPONSE: Few scans were removed during integration due to very 
low intensity of diffraction patterns beyond a certain 
resolution limit.
;
_vrf_PLAT089_compound7           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax <= 18) ....... 4.87  
RESPONSE: Lack of the crystal quality for this compound. Though 
we crystalise many time we were not able to obtain 
crystals of better quality.
;
_vrf_PLAT112_compound7           
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem      b   100 %Fit  
RESPONSE: The pseudo-symmetry indicated by ADDSYM was carefully 
checked. Refinement in the suggested higher symmetry was 
attempted but did not improve the structure and resulted in 
chemically unreasonable features. Therefore, the current 
space group is correct.
;
_vrf_PLAT113_compound7           
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group Pca21  
RESPONSE: Look PLAT112
;
_vrf_PLAT234_compound7           
;
PROBLEM: Large Hirshfeld Difference O35      --N29   .  0.30 Ang.  
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, 
however, this does not indicate an incorrect 
atom-type assignment.
;
_vrf_PLAT340_compound7           
;
PROBLEM: Low Bond Precision on  C-C Bonds ........... 0.02086 Ang.  
RESPONSE: Crystals diffracted extremely weakly. Multiple 
attempts were made to grow better diffracting crystals. 
Data was collected at three 
diferent facilities with radiation sources of Mo, 
Cu and synchrotron. 
All results were consistent with the model in this report 
(from the Cu data collection).
;
_vrf_PLAT430_compound7           
;
PROBLEM:  Short Inter D...A Contact  O00X     ..O30.2.84 Ang,
O35      ..N18      .       2.87 Ang..
RESPONSE: Short NO2 O...O and O...N interactions
;
# end Validation Reply Form


####################################################################### 
# 
# 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_VSP-C6
_database_code_depnum_ccdc_archive 'CCDC 2503548'
loop_
_audit_author_name
_audit_author_address
'V Shanmugapriya'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        EXT103A
_chemical_formula_moiety         'C10 H8 N6 O8'
_chemical_formula_sum            'C10 H8 N6 O8'
_chemical_formula_weight         340.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5497(18)
_cell_length_b                   13.502(3)
_cell_length_c                   12.107(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.392(7)
_cell_angle_gamma                90
_cell_volume                     1386.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1823 before and 0.1263 after correction.
The Ratio of minimum to maximum transmission is 0.2841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18699
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.184
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2100
_reflns_number_total             2826
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.126
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2791
_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:
 C00H(H00H), C00I(H00I)
2.b Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00O(H00D,H00E,H00F)
;
_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
N001 N 0.1652(3) 0.58551(17) 0.66588(19) 0.0399(6) Uani 1 1 d . . . . .
O002 O -0.0685(3) 0.73092(17) 0.5663(2) 0.0581(7) Uani 1 1 d . . . . .
N003 N -0.0062(3) 0.80819(18) 0.5413(2) 0.0468(7) Uani 1 1 d . . . . .
N004 N 0.4111(3) 0.78513(17) 0.62499(19) 0.0398(6) Uani 1 1 d . . . . .
N005 N 0.5203(4) 0.9550(2) 0.6340(2) 0.0508(7) Uani 1 1 d . . . . .
N006 N 0.3562(3) 0.59159(18) 0.4195(2) 0.0450(7) Uani 1 1 d . . . . .
O007 O 0.3912(3) 0.52283(19) 0.3617(2) 0.0687(8) Uani 1 1 d . . . . .
O008 O 0.4859(4) 1.04268(19) 0.6246(2) 0.0714(8) Uani 1 1 d . . . . .
O009 O -0.0791(3) 0.8754(2) 0.4912(3) 0.0752(9) Uani 1 1 d . . . . .
O00A O 0.3860(4) 0.67758(18) 0.4003(2) 0.0713(8) Uani 1 1 d . . . . .
O00B O 0.6537(3) 0.9246(2) 0.6595(3) 0.0749(8) Uani 1 1 d . . . . .
N00C N 0.0715(4) 0.4139(2) 0.6851(2) 0.0605(8) Uani 1 1 d . . . . .
C00D C 0.2664(3) 0.7436(2) 0.5996(2) 0.0367(7) Uani 1 1 d . . . . .
O00E O 0.1007(5) 0.3281(2) 0.6650(3) 0.0939(11) Uani 1 1 d . . . . .
C00F C 0.2402(3) 0.63655(19) 0.5923(2) 0.0355(7) Uani 1 1 d . . . . .
O00G O -0.0228(4) 0.4392(3) 0.7445(3) 0.0956(11) Uani 1 1 d . . . . .
C00H C 0.2238(4) 0.4757(2) 0.5385(2) 0.0423(7) Uani 1 1 d . . . . .
H00H H 0.233337 0.416969 0.499755 0.051 Uiso 1 1 calc R U . . .
C00I C 0.2405(4) 0.9098(2) 0.5783(2) 0.0432(8) Uani 1 1 d . . . . .
H00I H 0.198585 0.972632 0.563082 0.052 Uiso 1 1 calc R U . . .
C00J C 0.1594(3) 0.81974(19) 0.5711(2) 0.0384(7) Uani 1 1 d . . . . .
C00K C 0.2776(3) 0.56916(19) 0.5128(2) 0.0371(7) Uani 1 1 d . . . . .
C00L C 0.1549(3) 0.4886(2) 0.6315(2) 0.0406(7) Uani 1 1 d . . . . .
C00M C 0.3922(3) 0.88625(19) 0.6120(2) 0.0402(7) Uani 1 1 d . . . . .
C00N C 0.1181(5) 0.6278(3) 0.7686(3) 0.0584(9) Uani 1 1 d . . . . .
H00A H 0.163603 0.589575 0.831411 0.088 Uiso 1 1 calc R U . . .
H00B H 0.005196 0.626595 0.764528 0.088 Uiso 1 1 calc R U . . .
H00C H 0.154574 0.695007 0.776734 0.088 Uiso 1 1 calc R U . . .
C00O C 0.5556(4) 0.7290(3) 0.6635(3) 0.0599(9) Uani 1 1 d . . . . .
H00D H 0.599984 0.752772 0.735493 0.090 Uiso 1 1 calc R U . . .
H00E H 0.630520 0.737709 0.611672 0.090 Uiso 1 1 calc R U . . .
H00F H 0.530372 0.660011 0.668443 0.090 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
N001 C00F 1.351(3) . ?
N001 C00L 1.373(4) . ?
N001 C00N 1.471(4) . ?
O002 N003 1.227(3) . ?
N003 O009 1.218(3) . ?
N003 C00J 1.424(4) . ?
N004 C00D 1.357(4) . ?
N004 C00M 1.381(3) . ?
N004 C00O 1.473(4) . ?
N005 O008 1.222(4) . ?
N005 O00B 1.215(4) . ?
N005 C00M 1.434(4) . ?
N006 O007 1.223(3) . ?
N006 O00A 1.218(3) . ?
N006 C00K 1.419(4) . ?
N00C O00E 1.216(4) . ?
N00C O00G 1.197(4) . ?
N00C C00L 1.437(4) . ?
C00D C00F 1.464(4) . ?
C00D C00J 1.389(4) . ?
C00F C00K 1.391(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.392(4) . ?
C00H C00L 1.348(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.397(4) . ?
C00I C00M 1.347(4) . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00E 0.9600 . ?
C00O H00F 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
C00F N001 C00L 107.7(2) . . ?
C00F N001 C00N 124.3(3) . . ?
C00L N001 C00N 127.8(3) . . ?
O002 N003 C00J 118.7(2) . . ?
O009 N003 O002 123.1(3) . . ?
O009 N003 C00J 118.2(3) . . ?
C00D N004 C00M 107.0(2) . . ?
C00D N004 C00O 124.2(2) . . ?
C00M N004 C00O 128.7(3) . . ?
O008 N005 C00M 116.2(3) . . ?
O00B N005 O008 123.9(3) . . ?
O00B N005 C00M 119.9(3) . . ?
O007 N006 C00K 118.0(2) . . ?
O00A N006 O007 122.8(3) . . ?
O00A N006 C00K 119.2(2) . . ?
O00E N00C C00L 116.8(3) . . ?
O00G N00C O00E 124.3(3) . . ?
O00G N00C C00L 118.9(3) . . ?
N004 C00D C00F 123.3(2) . . ?
N004 C00D C00J 107.6(2) . . ?
C00J C00D C00F 128.7(3) . . ?
N001 C00F C00D 123.1(2) . . ?
N001 C00F C00K 107.0(2) . . ?
C00K C00F C00D 129.9(2) . . ?
C00K C00H H00H 127.4 . . ?
C00L C00H H00H 127.4 . . ?
C00L C00H C00K 105.2(2) . . ?
C00J C00I H00I 127.3 . . ?
C00M C00I H00I 127.3 . . ?
C00M C00I C00J 105.3(2) . . ?
C00D C00J N003 125.7(3) . . ?
C00D C00J C00I 108.8(3) . . ?
C00I C00J N003 125.5(2) . . ?
C00F C00K N006 125.8(2) . . ?
C00F C00K C00H 109.1(2) . . ?
C00H C00K N006 125.1(2) . . ?
N001 C00L N00C 123.2(3) . . ?
C00H C00L N001 111.0(2) . . ?
C00H C00L N00C 125.6(3) . . ?
N004 C00M N005 122.9(3) . . ?
C00I C00M N004 111.2(2) . . ?
C00I C00M N005 125.9(3) . . ?
N001 C00N H00A 109.5 . . ?
N001 C00N H00B 109.5 . . ?
N001 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
N004 C00O H00D 109.5 . . ?
N004 C00O H00E 109.5 . . ?
N004 C00O H00F 109.5 . . ?
H00D C00O H00E 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00E C00O H00F 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
N001 C00F C00K N006 179.5(2) . . . . ?
N001 C00F C00K C00H 0.2(3) . . . . ?
O002 N003 C00J C00D 18.1(4) . . . . ?
O002 N003 C00J C00I -160.6(3) . . . . ?
N004 C00D C00F N001 111.6(3) . . . . ?
N004 C00D C00F C00K -70.9(4) . . . . ?
N004 C00D C00J N003 -178.5(2) . . . . ?
N004 C00D C00J C00I 0.4(3) . . . . ?
O007 N006 C00K C00F 174.6(3) . . . . ?
O007 N006 C00K C00H -6.3(4) . . . . ?
O008 N005 C00M N004 -176.4(3) . . . . ?
O008 N005 C00M C00I 2.6(4) . . . . ?
O009 N003 C00J C00D -161.2(3) . . . . ?
O009 N003 C00J C00I 20.1(4) . . . . ?
O00A N006 C00K C00F -5.3(4) . . . . ?
O00A N006 C00K C00H 173.8(3) . . . . ?
O00B N005 C00M N004 4.1(4) . . . . ?
O00B N005 C00M C00I -176.9(3) . . . . ?
C00D N004 C00M N005 178.6(2) . . . . ?
C00D N004 C00M C00I -0.5(3) . . . . ?
C00D C00F C00K N006 1.7(5) . . . . ?
C00D C00F C00K C00H -177.6(3) . . . . ?
O00E N00C C00L N001 -163.2(3) . . . . ?
O00E N00C C00L C00H 21.3(5) . . . . ?
C00F N001 C00L N00C -175.1(3) . . . . ?
C00F N001 C00L C00H 1.0(3) . . . . ?
C00F C00D C00J N003 8.7(4) . . . . ?
C00F C00D C00J C00I -172.4(2) . . . . ?
O00G N00C C00L N001 17.8(5) . . . . ?
O00G N00C C00L C00H -157.6(4) . . . . ?
C00J C00D C00F N001 -76.5(4) . . . . ?
C00J C00D C00F C00K 100.9(4) . . . . ?
C00J C00I C00M N004 0.8(3) . . . . ?
C00J C00I C00M N005 -178.3(3) . . . . ?
C00K C00H C00L N001 -0.8(3) . . . . ?
C00K C00H C00L N00C 175.1(3) . . . . ?
C00L N001 C00F C00D 177.2(2) . . . . ?
C00L N001 C00F C00K -0.7(3) . . . . ?
C00L C00H C00K N006 -178.9(3) . . . . ?
C00L C00H C00K C00F 0.4(3) . . . . ?
C00M N004 C00D C00F 173.4(2) . . . . ?
C00M N004 C00D C00J 0.1(3) . . . . ?
C00M C00I C00J N003 178.1(3) . . . . ?
C00M C00I C00J C00D -0.7(3) . . . . ?
C00N N001 C00F C00D -7.6(4) . . . . ?
C00N N001 C00F C00K 174.4(3) . . . . ?
C00N N001 C00L N00C 10.0(5) . . . . ?
C00N N001 C00L C00H -173.9(3) . . . . ?
C00O N004 C00D C00F -9.0(4) . . . . ?
C00O N004 C00D C00J 177.6(3) . . . . ?
C00O N004 C00M N005 1.2(4) . . . . ?
C00O N004 C00M C00I -178.0(3) . . . . ?


# start Validation Reply Form
_vrf_PLAT430_VSP-C6              
;
PROBLEM: Short Inter D...A Contact   O00B     ..N00C  . 2.82 Ang. 
RESPONSE: Short NO2 O...O and O...N interactions
;
# end Validation Reply Form

####################################################################### 
# 
# 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_VSP-C4
_database_code_depnum_ccdc_archive 'CCDC 2503547'
loop_
_audit_author_name
_audit_author_address
'V Shanmugapriya'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-10-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N4 O4'
_chemical_formula_sum            'C10 H10 N4 O4'
_chemical_formula_weight         250.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.286(7)
_cell_length_b                   8.192(3)
_cell_length_c                   13.640(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.804(14)
_cell_angle_gamma                90
_cell_volume                     2226.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1568 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.8590. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_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    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.688
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1913
_reflns_number_total             2606
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0553
_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)+(0.0937P)²+0.4847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00B(0.069) H00C(0.071) H00A(0.095) H00D(0.095) H00E(0.095)
 H00G(0.083) H00F(0.099) H00H(0.099) H00I(0.099) H00J(0.093)
 Fixed X: H00B(0.48848) H00C(0.412899) H00A(0.592879) H00D(0.612999)
 H00E(0.665471) H00G(0.654454) H00F(0.659779) H00H(0.616105) H00I(0.621983)
 H00J(0.746426)
 Fixed Y: H00B(0.475651) H00C(0.241613) H00A(0.492134) H00D(0.673192)
 H00E(0.553981) H00G(0.287627) H00F(0.093756) H00H(-0.046172) H00I(-0.029232)
 H00J(0.490592)
 Fixed Z: H00B(0.601842) H00C(0.616493) H00A(0.757367) H00D(0.740147)
 H00E(0.801758) H00G(0.471469) H00F(0.63541) H00H(0.577667) H00I(0.693465)
 H00J(0.50066)
;
_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
N001 N 0.56155(7) 0.13663(16) 0.61652(9) 0.0484(4) Uani 1 1 d . . . . .
N002 N 0.65082(7) 0.51384(16) 0.65527(10) 0.0499(4) Uani 1 1 d . . . . .
O003 O 0.51103(9) -0.18078(19) 0.62352(12) 0.0863(5) Uani 1 1 d . . . . .
N1 N 0.47371(10) -0.0654(2) 0.62784(11) 0.0646(5) Uani 1 1 d . . . . .
O1 O 0.41527(9) -0.0812(2) 0.63650(13) 0.0936(6) Uani 1 1 d . . . . .
C006 C 0.56346(8) 0.30359(19) 0.60786(12) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.74767(9) 0.6959(2) 0.66252(19) 0.0865(7) Uani 1 1 d . . . . .
C008 C 0.49664(9) 0.0983(2) 0.62097(11) 0.0516(4) Uani 1 1 d . . . . .
C009 C 0.62407(8) 0.3884(2) 0.59487(12) 0.0498(4) Uani 1 1 d . . . . .
O00A O 0.73408(10) 0.7730(3) 0.7329(2) 0.1346(10) Uani 1 1 d . . . . .
C00B C 0.50057(9) 0.3660(2) 0.60699(14) 0.0575(5) Uani 1 1 d . . . . .
H00B H 0.488480 0.475651 0.601842 0.069 Uiso 1 1 calc R . . . .
C00C C 0.45852(10) 0.2361(2) 0.61518(14) 0.0594(5) Uani 1 1 d . . . . .
H00C H 0.412899 0.241613 0.616493 0.071 Uiso 1 1 calc R . . . .
C00D C 0.70560(9) 0.5676(2) 0.62031(16) 0.0610(5) Uani 1 1 d . . . . .
O2 O 0.79692(10) 0.7253(3) 0.6271(2) 0.1292(9) Uani 1 1 d . . . . .
C00F C 0.62866(10) 0.5624(2) 0.74637(15) 0.0635(5) Uani 1 1 d . . . . .
H00A H 0.592879 0.492134 0.757367 0.095 Uiso 1 1 calc GR . . . .
H00D H 0.612999 0.673192 0.740147 0.095 Uiso 1 1 calc GR . . . .
H00E H 0.665471 0.553981 0.801758 0.095 Uiso 1 1 calc GR . . . .
C00G C 0.66201(11) 0.3652(3) 0.52213(15) 0.0689(6) Uani 1 1 d . . . . .
H00G H 0.654454 0.287627 0.471469 0.083 Uiso 1 1 calc R . . . .
C00H C 0.61981(10) 0.0297(2) 0.63209(16) 0.0661(5) Uani 1 1 d . . . . .
H00F H 0.659779 0.093756 0.635410 0.099 Uiso 1 1 calc GR . . . .
H00H H 0.616105 -0.046172 0.577667 0.099 Uiso 1 1 calc GR . . . .
H00I H 0.621983 -0.029232 0.693465 0.099 Uiso 1 1 calc GR . . . .
C00I C 0.71302(11) 0.4777(3) 0.53833(18) 0.0772(6) Uani 1 1 d . . . . .
H00J H 0.746426 0.490592 0.500660 0.093 Uiso 1 1 calc R . . . .


_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
N001 C006 1.374(2) . ?
N001 C008 1.366(2) . ?
N001 C00H 1.455(2) . ?
N002 C009 1.364(2) . ?
N002 C00D 1.362(2) . ?
N002 C00F 1.454(2) . ?
O003 N1 1.219(2) . ?
N1 O1 1.220(2) . ?
N1 C008 1.428(2) . ?
C006 C009 1.452(2) . ?
C006 C00B 1.373(2) . ?
N2 O00A 1.223(3) . ?
N2 C00D 1.407(3) . ?
N2 O2 1.213(3) . ?
C008 C00C 1.362(3) . ?
C009 C00G 1.378(3) . ?
C00B C00C 1.382(3) . ?
C00D C00I 1.370(3) . ?
C00G C00I 1.372(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
C006 N001 C00H 125.25(14) . . ?
C008 N001 C006 105.99(14) . . ?
C008 N001 C00H 128.22(15) . . ?
C009 N002 C00F 124.78(15) . . ?
C00D N002 C009 106.88(15) . . ?
C00D N002 C00F 127.89(16) . . ?
O003 N1 O1 123.07(17) . . ?
O003 N1 C008 120.80(18) . . ?
O1 N1 C008 116.12(19) . . ?
N001 C006 C009 121.68(15) . . ?
C00B C006 N001 109.31(14) . . ?
C00B C006 C009 128.87(16) . . ?
O00A N2 C00D 119.9(2) . . ?
O2 N2 O00A 122.3(2) . . ?
O2 N2 C00D 117.8(3) . . ?
N001 C008 N1 123.17(18) . . ?
C00C C008 N001 110.41(14) . . ?
C00C C008 N1 126.40(18) . . ?
N002 C009 C006 122.48(15) . . ?
N002 C009 C00G 109.03(15) . . ?
C00G C009 C006 128.44(16) . . ?
C006 C00B C00C 107.40(17) . . ?
C008 C00C C00B 106.89(17) . . ?
N002 C00D N2 124.8(2) . . ?
N002 C00D C00I 109.49(17) . . ?
C00I C00D N2 125.7(2) . . ?
C00I C00G C009 107.29(18) . . ?
C00D C00I C00G 107.30(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_VSP-C8
_database_code_depnum_ccdc_archive 'CCDC 2503550'
loop_
_audit_author_name
_audit_author_address
'V Shanmugapriya'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 N8 O12'
_chemical_formula_sum            'C10 H6 N8 O12'
_chemical_formula_weight         430.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1882(13)
_cell_length_b                   9.3309(9)
_cell_length_c                   14.4003(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.528(4)
_cell_angle_gamma                90
_cell_volume                     1615.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.9271.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             3057
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.164
_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)+(0.0794P)²+0.6648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
N4 N 0.18239(12) 0.48154(17) 0.37101(11) 0.0324(4) Uani 1 1 d . . . . .
O14 O 0.44075(14) 0.51565(17) 0.40914(12) 0.0527(4) Uani 1 1 d . . . . .
N3 N 0.26943(13) 0.13393(17) 0.40273(11) 0.0345(4) Uani 1 1 d . . . . .
O15 O 0.57947(13) 0.3818(2) 0.38655(15) 0.0637(5) Uani 1 1 d . . . . .
O9 O 0.03072(17) 0.6866(2) 0.28637(15) 0.0772(6) Uani 1 1 d . . . . .
O19 O 0.25794(18) -0.15856(19) 0.35931(17) 0.0748(6) Uani 1 1 d . . . . .
O17 O 0.62567(14) 0.0610(2) 0.42662(13) 0.0669(5) Uani 1 1 d . . . . .
N7 N 0.48298(14) 0.39950(19) 0.39710(12) 0.0404(4) Uani 1 1 d . . . . .
O12 O 0.24269(17) 0.4248(2) 0.68364(11) 0.0693(6) Uani 1 1 d . . . . .
O11 O 0.04387(17) 0.6126(2) 0.61817(16) 0.0789(7) Uani 1 1 d . . . . .
N6 N 0.55410(15) 0.0855(2) 0.36024(13) 0.0456(4) Uani 1 1 d . . . . .
N10 N 0.05451(16) 0.6877(2) 0.37135(16) 0.0505(5) Uani 1 1 d . . . . .
C16 C 0.15883(15) 0.5618(2) 0.51236(14) 0.0364(4) Uani 1 1 d . . . . .
O10 O 0.1772(2) 0.7564(2) 0.60791(19) 0.0913(8) Uani 1 1 d . . . . .
C15 C 0.22291(15) 0.4376(2) 0.52459(13) 0.0334(4) Uani 1 1 d . . . . .
N8 N 0.26380(15) 0.3683(2) 0.61247(12) 0.0455(4) Uani 1 1 d . . . . .
O13 O 0.3150(2) 0.2575(2) 0.61075(13) 0.0733(6) Uani 1 1 d . . . . .
C14 C 0.23796(15) 0.39066(19) 0.43624(12) 0.0311(4) Uani 1 1 d . . . . .
C17 C 0.13371(15) 0.5856(2) 0.41740(14) 0.0359(4) Uani 1 1 d . . . . .
N9 N 0.12418(15) 0.6508(2) 0.58595(14) 0.0492(5) Uani 1 1 d . . . . .
C12 C 0.41500(15) 0.2739(2) 0.39565(12) 0.0327(4) Uani 1 1 d . . . . .
O8 O 0.01399(19) 0.7684(2) 0.42300(17) 0.0819(7) Uani 1 1 d . . . . .
N5 N 0.34729(17) -0.1014(2) 0.36802(15) 0.0524(5) Uani 1 1 d . . . . .
C13 C 0.30581(15) 0.2719(2) 0.41100(12) 0.0311(4) Uani 1 1 d . . . . .
C11 C 0.44601(16) 0.1339(2) 0.37922(13) 0.0345(4) Uani 1 1 d . . . . .
O16 O 0.5652(2) 0.0753(3) 0.28009(15) 0.0974(9) Uani 1 1 d . . . . .
C10 C 0.35523(16) 0.0509(2) 0.38353(13) 0.0363(4) Uani 1 1 d . . . . .
C18 C 0.1814(2) 0.4683(3) 0.26879(14) 0.0478(5) Uani 1 1 d . . . . .
H18A H 0.202617 0.558014 0.244420 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.107887 0.443033 0.238090 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.232880 0.395140 0.257333 0.072 Uiso 1 1 calc GR . . . .
O18 O 0.4342(2) -0.1617(2) 0.3641(2) 0.1056(10) Uani 1 1 d . . . . .
C19 C 0.15825(18) 0.0879(3) 0.4183(2) 0.0539(6) Uani 1 1 d . . . . .
H19A H 0.115265 0.170404 0.429554 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.165622 0.025276 0.471842 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.121422 0.038045 0.363563 0.081 Uiso 1 1 calc GR . . . .


_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
N4 C14 1.360(2) . ?
N4 C17 1.368(2) . ?
N4 C18 1.475(2) . ?
O14 N7 1.224(2) . ?
N3 C13 1.360(2) . ?
N3 C10 1.366(3) . ?
N3 C19 1.474(3) . ?
O15 N7 1.222(2) . ?
O9 N10 1.210(3) . ?
O19 N5 1.200(3) . ?
O17 N6 1.205(3) . ?
N7 C12 1.434(3) . ?
O12 N8 1.217(2) . ?
O11 N9 1.205(2) . ?
N6 C11 1.460(3) . ?
N6 O16 1.188(3) . ?
N10 C17 1.438(3) . ?
N10 O8 1.219(3) . ?
C16 C15 1.392(3) . ?
C16 C17 1.369(3) . ?
C16 N9 1.462(3) . ?
O10 N9 1.192(3) . ?
C15 N8 1.435(3) . ?
C15 C14 1.386(3) . ?
N8 O13 1.210(3) . ?
C14 C13 1.464(3) . ?
C12 C13 1.385(3) . ?
C12 C11 1.391(3) . ?
N5 C10 1.439(3) . ?
N5 O18 1.209(3) . ?
C11 C10 1.360(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
C14 N4 C17 108.17(15) . . ?
C14 N4 C18 123.91(16) . . ?
C17 N4 C18 127.88(17) . . ?
C13 N3 C10 107.77(16) . . ?
C13 N3 C19 123.86(17) . . ?
C10 N3 C19 128.27(17) . . ?
O14 N7 C12 118.07(16) . . ?
O15 N7 O14 124.96(18) . . ?
O15 N7 C12 116.98(18) . . ?
O17 N6 C11 117.86(18) . . ?
O16 N6 O17 124.9(2) . . ?
O16 N6 C11 117.24(19) . . ?
O9 N10 C17 119.4(2) . . ?
O9 N10 O8 124.7(2) . . ?
O8 N10 C17 115.9(2) . . ?
C15 C16 N9 127.16(19) . . ?
C17 C16 C15 106.80(16) . . ?
C17 C16 N9 126.03(19) . . ?
C16 C15 N8 126.33(17) . . ?
C14 C15 C16 107.69(17) . . ?
C14 C15 N8 125.97(18) . . ?
O12 N8 C15 117.1(2) . . ?
O13 N8 O12 124.7(2) . . ?
O13 N8 C15 118.17(18) . . ?
N4 C14 C15 108.07(16) . . ?
N4 C14 C13 122.53(16) . . ?
C15 C14 C13 129.28(17) . . ?
N4 C17 N10 123.87(19) . . ?
N4 C17 C16 109.24(17) . . ?
C16 C17 N10 126.16(19) . . ?
O11 N9 C16 117.49(18) . . ?
O10 N9 O11 125.6(2) . . ?
O10 N9 C16 116.90(18) . . ?
C13 C12 N7 125.23(17) . . ?
C13 C12 C11 108.06(17) . . ?
C11 C12 N7 126.71(17) . . ?
O19 N5 C10 119.4(2) . . ?
O19 N5 O18 125.1(2) . . ?
O18 N5 C10 115.4(2) . . ?
N3 C13 C14 123.28(16) . . ?
N3 C13 C12 107.86(16) . . ?
C12 C13 C14 128.80(17) . . ?
C12 C11 N6 126.93(18) . . ?
C10 C11 N6 126.75(18) . . ?
C10 C11 C12 106.32(17) . . ?
N3 C10 N5 123.88(18) . . ?
C11 C10 N3 109.98(17) . . ?
C11 C10 N5 126.11(19) . . ?


# start Validation Reply Form
_vrf_PLAT430_VSP-C8              
;
PROBLEM: Short Inter D...A Contact  O14      ..O16 . 2.77  Ang, 
O14 .. O14 . 2.79  Ang,  O19      ..N10      .       2.89 Ang.  
RESPONSE: Short NO2 O...O and O...N interactions
;
# end Validation Reply Form

