# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_95K
_database_code_depnum_ccdc_archive 'CCDC 2526796'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2026-01-29 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '2(C12 H4 N4), C8 H13 N2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C32 H21 N10'
_chemical_formula_weight         545.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.8658(3)
_cell_length_b                   13.1568(5)
_cell_length_c                   13.8695(4)
_cell_angle_alpha                89.380(3)
_cell_angle_beta                 76.884(3)
_cell_angle_gamma                80.584(3)
_cell_volume                     1378.54(9)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    11048
_cell_measurement_theta_min      4.62
_cell_measurement_theta_max      75.88
_cell_measurement_temperature    95.0(2)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             566

_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.97
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            22247
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         76.01
_diffrn_reflns_theta_full        75.57
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5604
_reflns_number_gt                4634
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_gt          0.1083
_refine_ls_R_factor_all          0.0469
_refine_ls_wR_factor_ref         0.1118
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_goodness_of_fit_gt    1.84
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_number_constraints    84
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0102
_refine_ls_shift/su_mean         0.0018
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       650(190)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1a N -0.04375(13) 0.96927(8) 0.85802(8) Uani 0.0264(3) 2 1 d . . .
N2a N -0.42314(13) 0.91378(8) 0.68103(8) Uani 0.0264(3) 2 1 d . . .
N3a N 0.76658(13) 0.85013(8) 0.34022(8) Uani 0.0265(3) 2 1 d . . .
N4a N 0.37863(15) 0.78940(9) 0.17849(8) Uani 0.0285(3) 2 1 d . . .
N1b N 0.21666(14) 0.70678(8) 0.78776(8) Uani 0.0260(3) 2 1 d . . .
N2b N -0.16331(13) 0.64483(8) 0.61970(8) Uani 0.0267(3) 2 1 d . . .
N3b N 1.03216(13) 0.58712(9) 0.26946(8) Uani 0.0282(3) 2 1 d . . .
N4b N 0.64774(14) 0.53098(8) 0.10508(8) Uani 0.0261(3) 2 1 d . . .
N1c N 0.72406(12) 0.25566(7) 0.00886(7) Uani 0.0188(3) 2 1 d . . .
N2c N 0.43246(13) 0.17293(8) 0.10016(7) Uani 0.0223(3) 2 1 d . . .
C1a C 0.03476(14) 0.89342(8) 0.60641(8) Uani 0.0186(3) 2 1 d . . .
C2a C 0.21546(14) 0.90027(8) 0.60720(8) Uani 0.0188(3) 2 1 d . . .
C3a C 0.34552(14) 0.88106(8) 0.52383(8) Uani 0.0188(3) 2 1 d . . .
C4a C 0.30790(14) 0.85314(8) 0.43164(8) Uani 0.0183(3) 2 1 d . . .
C5a C 0.12705(14) 0.84609(8) 0.43049(8) Uani 0.0187(3) 2 1 d . . .
C6a C -0.00298(14) 0.86593(8) 0.51390(8) Uani 0.0192(3) 2 1 d . . .
C7a C -0.10035(15) 0.91544(8) 0.69103(9) Uani 0.0196(3) 2 1 d . . .
C8a C -0.06875(14) 0.94459(9) 0.78380(9) Uani 0.0205(3) 2 1 d . . .
C9a C -0.28012(15) 0.91292(9) 0.68759(8) Uani 0.0204(3) 2 1 d . . .
C10a C 0.44126(15) 0.83385(8) 0.34624(8) Uani 0.0192(3) 2 1 d . . .
C11a C 0.62120(15) 0.84291(9) 0.34381(8) Uani 0.0202(3) 2 1 d . . .
C12a C 0.40611(14) 0.80858(9) 0.25347(9) Uani 0.0208(3) 2 1 d . . .
C1b C 0.29714(14) 0.63122(8) 0.53516(8) Uani 0.0173(3) 2 1 d . . .
C2b C 0.47715(14) 0.63749(8) 0.53651(8) Uani 0.0175(3) 2 1 d . . .
C3b C 0.60800(14) 0.61841(8) 0.45266(8) Uani 0.0183(3) 2 1 d . . .
C4b C 0.57124(14) 0.59258(8) 0.36035(8) Uani 0.0178(3) 2 1 d . . .
C5b C 0.39160(14) 0.58580(8) 0.35890(8) Uani 0.0178(3) 2 1 d . . .
C6b C 0.26069(14) 0.60467(8) 0.44273(8) Uani 0.0180(3) 2 1 d . . .
C7b C 0.16169(14) 0.65231(8) 0.62095(8) Uani 0.0182(3) 2 1 d . . .
C8b C 0.19366(14) 0.68154(8) 0.71315(8) Uani 0.0192(3) 2 1 d . . .
C9b C -0.01806(15) 0.64751(9) 0.62024(8) Uani 0.0195(3) 2 1 d . . .
C10b C 0.70728(14) 0.57367(8) 0.27397(8) Uani 0.0189(3) 2 1 d . . .
C11b C 0.88653(15) 0.58082(9) 0.27268(8) Uani 0.0206(3) 2 1 d . . .
C12b C 0.67357(14) 0.54955(8) 0.18087(9) Uani 0.0201(3) 2 1 d . . .
C1c C 0.74130(15) 0.15519(9) 0.02665(8) Uani 0.0206(3) 2 1 d . . .
C2c C 0.59224(15) 0.11395(9) 0.07286(8) Uani 0.0211(3) 2 1 d . . .
C3c C 0.41937(15) 0.27405(9) 0.08318(8) Uani 0.0215(3) 2 1 d . . .
C4c C 0.56583(15) 0.31646(9) 0.03622(8) Uani 0.0203(3) 2 1 d . . .
C5c C 0.87665(15) 0.30579(9) -0.04145(9) Uani 0.0244(4) 2 1 d . . .
C6c C 1.04984(16) 0.23312(10) -0.07161(10) Uani 0.0297(4) 2 1 d . . .
C7c C 0.61046(16) 0.00135(9) 0.09311(10) Uani 0.0271(4) 2 1 d . . .
C8c C 0.24336(16) 0.34143(10) 0.11709(9) Uani 0.0284(4) 2 1 d . . .
H1c2a H 0.243977 0.918729 0.667723 Uiso 0.0225 2 1 d . . .
H1c3a H 0.464888 0.886122 0.526189 Uiso 0.0226 2 1 d . . .
H1c5a H 0.098734 0.827159 0.370051 Uiso 0.0224 2 1 d . . .
H1c6a H -0.122587 0.861632 0.511433 Uiso 0.023 2 1 d . . .
H1c2b H 0.505549 0.655342 0.597245 Uiso 0.021 2 1 d . . .
H1c3b H 0.727551 0.622371 0.455518 Uiso 0.0219 2 1 d . . .
H1c5b H 0.363431 0.567777 0.298151 Uiso 0.0214 2 1 d . . .
H1c6b H 0.141339 0.600094 0.439925 Uiso 0.0215 2 1 d . . .
H1c1c H 0.854857 0.111865 0.007885 Uiso 0.0247 2 1 d . . .
H1c4c H 0.55402 0.388818 0.023397 Uiso 0.0243 2 1 d . . .
H1c5c H 0.889691 0.35998 0.000748 Uiso 0.0293 2 1 d . . .
H2c5c H 0.849614 0.340854 -0.098543 Uiso 0.0293 2 1 d . . .
H1c6c H 1.142144 0.271408 -0.100008 Uiso 0.0357 2 1 d . . .
H2c6c H 1.077071 0.198215 -0.014476 Uiso 0.0357 2 1 d . . .
H3c6c H 1.040704 0.18342 -0.119563 Uiso 0.0357 2 1 d . . .
H1c7c H 0.682934 -0.037046 0.035753 Uiso 0.0325 2 1 d . . .
H2c7c H 0.664596 -0.012525 0.148361 Uiso 0.0325 2 1 d . . .
H3c7c H 0.495532 -0.018712 0.108213 Uiso 0.0325 2 1 d . . .
H1c8c H 0.22651 0.39182 0.068068 Uiso 0.0341 2 1 d . . .
H2c8c H 0.151394 0.300034 0.126415 Uiso 0.0341 2 1 d . . .
H3c8c H 0.239166 0.375711 0.178537 Uiso 0.0341 2 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1a C8a . . 1.1505(17) ?
N2a C9a . . 1.1473(17) ?
N3a C11a . . 1.1527(17) ?
N4a C12a . . 1.1477(18) ?
N1b C8b . . 1.1515(17) ?
N2b C9b . . 1.1505(16) ?
N3b C11b . . 1.1527(16) ?
N4b C12b . . 1.1510(17) ?
N1c C1c . . 1.3327(15) ?
N1c C4c . . 1.3413(13) ?
N1c C5c . . 1.4938(15) ?
N2c C2c . . 1.3403(14) ?
N2c C3c . . 1.3398(15) ?
C1a C2a . . 1.4413(17) ?
C1a C6a . . 1.4433(18) ?
C1a C7a . . 1.3898(14) ?
C2a C3a . . 1.3537(14) ?
C2a H1c2a . . 0.96 ?
C3a C4a . . 1.4404(17) ?
C3a H1c3a . . 0.96 ?
C4a C5a . . 1.4444(17) ?
C4a C10a . . 1.3868(14) ?
C5a C6a . . 1.3545(14) ?
C5a H1c5a . . 0.96 ?
C6a H1c6a . . 0.96 ?
C7a C8a . . 1.4322(18) ?
C7a C9a . . 1.4314(17) ?
C10a C11a . . 1.4325(17) ?
C10a C12a . . 1.4294(18) ?
C1b C2b . . 1.4361(16) ?
C1b C6b . . 1.4341(17) ?
C1b C7b . . 1.4011(14) ?
C2b C3b . . 1.3614(14) ?
C2b H1c2b . . 0.96 ?
C3b C4b . . 1.4310(17) ?
C3b H1c3b . . 0.96 ?
C4b C5b . . 1.4349(16) ?
C4b C10b . . 1.4071(14) ?
C5b C6b . . 1.3613(14) ?
C5b H1c5b . . 0.96 ?
C6b H1c6b . . 0.96 ?
C7b C8b . . 1.4263(17) ?
C7b C9b . . 1.4279(17) ?
C10b C11b . . 1.4245(17) ?
C10b C12b . . 1.4247(18) ?
C1c C2c . . 1.3926(16) ?
C1c H1c1c . . 0.96 ?
C2c C7c . . 1.4947(17) ?
C3c C4c . . 1.3873(16) ?
C3c C8c . . 1.4953(15) ?
C4c H1c4c . . 0.96 ?
C5c C6c . . 1.5062(16) ?
C5c H1c5c . . 0.96 ?
C5c H2c5c . . 0.96 ?
C6c H1c6c . . 0.96 ?
C6c H2c6c . . 0.96 ?
C6c H3c6c . . 0.96 ?
C7c H1c7c . . 0.96 ?
C7c H2c7c . . 0.96 ?
C7c H3c7c . . 0.96 ?
C8c H1c8c . . 0.96 ?
C8c H2c8c . . 0.96 ?
C8c H3c8c . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1c N1c C4c . . . 120.48(10) ?
C1c N1c C5c . . . 122.46(9) ?
C4c N1c C5c . . . 117.05(9) ?
C2c N2c C3c . . . 118.17(10) ?
C2a C1a C6a . . . 117.89(9) ?
C2a C1a C7a . . . 121.36(11) ?
C6a C1a C7a . . . 120.72(11) ?
C1a C2a C3a . . . 120.94(11) ?
C1a C2a H1c2a . . . 119.53 ?
C3a C2a H1c2a . . . 119.53 ?
C2a C3a C4a . . . 121.14(11) ?
C2a C3a H1c3a . . . 119.43 ?
C4a C3a H1c3a . . . 119.43 ?
C3a C4a C5a . . . 118.12(9) ?
C3a C4a C10a . . . 121.04(11) ?
C5a C4a C10a . . . 120.84(11) ?
C4a C5a C6a . . . 120.60(11) ?
C4a C5a H1c5a . . . 119.7 ?
C6a C5a H1c5a . . . 119.7 ?
C1a C6a C5a . . . 121.30(11) ?
C1a C6a H1c6a . . . 119.35 ?
C5a C6a H1c6a . . . 119.35 ?
C1a C7a C8a . . . 122.42(11) ?
C1a C7a C9a . . . 120.52(11) ?
C8a C7a C9a . . . 117.04(9) ?
N1a C8a C7a . . . 179.14(12) ?
N2a C9a C7a . . . 176.78(12) ?
C4a C10a C11a . . . 122.45(11) ?
C4a C10a C12a . . . 121.94(11) ?
C11a C10a C12a . . . 115.53(9) ?
N3a C11a C10a . . . 178.90(12) ?
N4a C12a C10a . . . 179.14(13) ?
C2b C1b C6b . . . 117.72(9) ?
C2b C1b C7b . . . 120.94(11) ?
C6b C1b C7b . . . 121.33(10) ?
C1b C2b C3b . . . 120.77(11) ?
C1b C2b H1c2b . . . 119.61 ?
C3b C2b H1c2b . . . 119.61 ?
C2b C3b C4b . . . 121.44(11) ?
C2b C3b H1c3b . . . 119.28 ?
C4b C3b H1c3b . . . 119.28 ?
C3b C4b C5b . . . 117.89(9) ?
C3b C4b C10b . . . 120.99(10) ?
C5b C4b C10b . . . 121.12(11) ?
C4b C5b C6b . . . 120.72(11) ?
C4b C5b H1c5b . . . 119.64 ?
C6b C5b H1c5b . . . 119.64 ?
C1b C6b C5b . . . 121.45(11) ?
C1b C6b H1c6b . . . 119.27 ?
C5b C6b H1c6b . . . 119.27 ?
C1b C7b C8b . . . 122.45(11) ?
C1b C7b C9b . . . 121.44(11) ?
C8b C7b C9b . . . 116.09(9) ?
N1b C8b C7b . . . 178.61(11) ?
N2b C9b C7b . . . 179.23(12) ?
C4b C10b C11b . . . 122.50(11) ?
C4b C10b C12b . . . 122.04(11) ?
C11b C10b C12b . . . 115.42(9) ?
N3b C11b C10b . . . 178.49(12) ?
N4b C12b C10b . . . 179.09(12) ?
N1c C1c C2c . . . 119.05(10) ?
N1c C1c H1c1c . . . 120.47 ?
C2c C1c H1c1c . . . 120.47 ?
N2c C2c C1c . . . 121.58(10) ?
N2c C2c C7c . . . 119.03(10) ?
C1c C2c C7c . . . 119.39(10) ?
N2c C3c C4c . . . 121.14(10) ?
N2c C3c C8c . . . 118.71(10) ?
C4c C3c C8c . . . 120.14(10) ?
N1c C4c C3c . . . 119.55(10) ?
N1c C4c H1c4c . . . 120.22 ?
C3c C4c H1c4c . . . 120.22 ?
N1c C5c C6c . . . 114.42(10) ?
N1c C5c H1c5c . . . 109.47 ?
N1c C5c H2c5c . . . 109.47 ?
C6c C5c H1c5c . . . 109.47 ?
C6c C5c H2c5c . . . 109.47 ?
H1c5c C5c H2c5c . . . 104.02 ?
C5c C6c H1c6c . . . 109.47 ?
C5c C6c H2c6c . . . 109.47 ?
C5c C6c H3c6c . . . 109.47 ?
H1c6c C6c H2c6c . . . 109.47 ?
H1c6c C6c H3c6c . . . 109.47 ?
H2c6c C6c H3c6c . . . 109.47 ?
C2c C7c H1c7c . . . 109.47 ?
C2c C7c H2c7c . . . 109.47 ?
C2c C7c H3c7c . . . 109.47 ?
H1c7c C7c H2c7c . . . 109.47 ?
H1c7c C7c H3c7c . . . 109.47 ?
H2c7c C7c H3c7c . . . 109.47 ?
C3c C8c H1c8c . . . 109.47 ?
C3c C8c H2c8c . . . 109.47 ?
C3c C8c H3c8c . . . 109.47 ?
H1c8c C8c H2c8c . . . 109.47 ?
H1c8c C8c H3c8c . . . 109.47 ?
H2c8c C8c H3c8c . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4c H1c4c N4b . . . 0.96 2.49 3.1978(17) 130.47 ?

####################################################################### 
# 
# 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_250K
_database_code_depnum_ccdc_archive 'CCDC 2526797'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2026-01-29 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '2(C12 H4 N4), C8 H13 N2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C32 H21 N10'
_chemical_formula_weight         545.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.9282(2)
_cell_length_b                   13.3615(4)
_cell_length_c                   14.0733(4)
_cell_angle_alpha                92.407(2)
_cell_angle_beta                 78.061(2)
_cell_angle_gamma                77.177(2)
_cell_volume                     1416.15(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    11855
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      75.7
_cell_measurement_temperature    250.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             566

_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      250
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            24690
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         75.91
_diffrn_reflns_theta_full        75.91
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5778
_reflns_number_gt                4554
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_gt          0.1301
_refine_ls_R_factor_all          0.0578
_refine_ls_wR_factor_ref         0.1377
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_goodness_of_fit_gt    1.94
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5778
_refine_ls_number_parameters     387
_refine_ls_number_restraints     4
_refine_ls_number_constraints    129
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0268
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1500(300)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N1c . C5c . 1.494 0.001
N1c . C5c' . 1.494 0.001
C5c . C6c . 1.506 0.001
C5c' . C6c' . 1.506 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1a N -0.0374(2) 0.96192(13) 0.84191(11) Uani 0.0696(6) 2 1 d . . .
N2a N -0.39814(19) 0.89408(15) 0.66354(11) Uani 0.0726(6) 2 1 d . . .
N3a N 0.77244(18) 0.85808(11) 0.32861(11) Uani 0.0597(5) 2 1 d . . .
N4a N 0.4087(2) 0.78802(13) 0.16400(10) Uani 0.0706(6) 2 1 d . . .
N1b N 0.2785(2) 0.69796(13) 0.75999(10) Uani 0.0666(6) 2 1 d . . .
N2b N -0.07534(18) 0.61529(13) 0.59177(11) Uani 0.0663(6) 2 1 d . . .
N3b N 1.08153(18) 0.60551(13) 0.24775(11) Uani 0.0665(6) 2 1 d . . .
N4b N 0.7098(2) 0.52989(13) 0.08118(10) Uani 0.0712(6) 2 1 d . . .
N1c N 0.72513(19) 0.23809(12) 0.01367(9) Uani 0.0587(5) 2 1 d . . .
N2c N 0.44039(18) 0.18032(11) 0.11873(9) Uani 0.0576(5) 2 1 d . . .
C1a C 0.05162(17) 0.88717(9) 0.58987(9) Uani 0.0390(4) 2 1 d . . .
C2a C 0.22643(17) 0.89864(10) 0.59212(9) Uani 0.0407(4) 2 1 d . . .
C3a C 0.35543(17) 0.88275(10) 0.50966(9) Uani 0.0399(4) 2 1 d . . .
C4a C 0.32328(16) 0.85334(9) 0.41715(9) Uani 0.0374(4) 2 1 d . . .
C5a C 0.14827(17) 0.84129(10) 0.41490(9) Uani 0.0406(4) 2 1 d . . .
C6a C 0.01919(17) 0.85796(10) 0.49707(10) Uani 0.0414(4) 2 1 d . . .
C7a C -0.08393(18) 0.90603(10) 0.67388(10) Uani 0.0437(4) 2 1 d . . .
C8a C -0.05738(19) 0.93648(12) 0.76681(11) Uani 0.0506(5) 2 1 d . . .
C9a C -0.25851(19) 0.89854(12) 0.66963(10) Uani 0.0507(5) 2 1 d . . .
C10a C 0.45677(17) 0.83655(10) 0.33302(9) Uani 0.0396(4) 2 1 d . . .
C11a C 0.63122(18) 0.84908(10) 0.33214(10) Uani 0.0435(4) 2 1 d . . .
C12a C 0.42837(19) 0.80899(11) 0.23986(10) Uani 0.0466(5) 2 1 d . . .
C1b C 0.36840(16) 0.62699(9) 0.50666(8) Uani 0.0351(4) 2 1 d . . .
C2b C 0.54209(16) 0.64134(9) 0.50795(9) Uani 0.0375(4) 2 1 d . . .
C3b C 0.67041(16) 0.62617(9) 0.42472(9) Uani 0.0379(4) 2 1 d . . .
C4b C 0.63665(16) 0.59661(9) 0.33268(9) Uani 0.0372(4) 2 1 d . . .
C5b C 0.46331(17) 0.58198(10) 0.33170(9) Uani 0.0394(4) 2 1 d . . .
C6b C 0.33566(17) 0.59611(10) 0.41475(9) Uani 0.0387(4) 2 1 d . . .
C7b C 0.23515(17) 0.64290(10) 0.59158(9) Uani 0.0388(4) 2 1 d . . .
C8b C 0.26178(18) 0.67336(11) 0.68434(10) Uani 0.0451(5) 2 1 d . . .
C9b C 0.06329(18) 0.62744(11) 0.59101(9) Uani 0.0450(5) 2 1 d . . .
C10b C 0.76956(18) 0.58098(10) 0.24706(10) Uani 0.0430(4) 2 1 d . . .
C11b C 0.94232(19) 0.59415(11) 0.24716(10) Uani 0.0483(5) 2 1 d . . .
C12b C 0.7372(2) 0.55221(11) 0.15510(10) Uani 0.0502(5) 2 1 d . . .
C1c C 0.7374(2) 0.13907(13) 0.03007(11) Uani 0.0542(5) 2 1 d . . .
C2c C 0.5916(2) 0.11091(12) 0.08294(10) Uani 0.0511(5) 2 1 d . . .
C3c C 0.4350(3) 0.27882(13) 0.10420(11) Uani 0.0624(6) 2 1 d . . .
C4c C 0.5750(3) 0.30827(13) 0.05047(12) Uani 0.0630(7) 2 1 d . . .
C5c C 0.8843(4) 0.2577(4) -0.0542(2) Uani 0.0944(18) 2 0.665(4) d . 1 1
C6c C 1.0268(4) 0.2684(3) -0.0014(3) Uani 0.0820(14) 2 0.665(4) d . 1 1
C5c' C 0.8605(7) 0.2936(5) -0.0327(7) Uani 0.0944(18) 2 0.335(4) d . 1 2
C6c' C 1.0373(8) 0.2173(5) -0.0586(6) Uani 0.0820(14) 2 0.335(4) d . 1 2
C7c C 0.6005(3) 0.00119(14) 0.10290(17) Uani 0.0806(9) 2 1 d . . .
C8c C 0.2683(4) 0.3575(2) 0.15013(19) Uani 0.1208(13) 2 1 d . . .
H1c2a H 0.252272 0.91789 0.653081 Uiso 0.0488 2 1 d . . .
H1c3a H 0.471082 0.891356 0.513197 Uiso 0.0479 2 1 d . . .
H1c5a H 0.122922 0.821091 0.354088 Uiso 0.0487 2 1 d . . .
H1c6a H -0.096838 0.850124 0.493437 Uiso 0.0497 2 1 d . . .
H1c2b H 0.567885 0.661958 0.56851 Uiso 0.045 2 1 d . . .
H1c3b H 0.785967 0.635434 0.427595 Uiso 0.0455 2 1 d . . .
H1c5b H 0.437232 0.561815 0.271079 Uiso 0.0473 2 1 d . . .
H1c6b H 0.221013 0.585225 0.411999 Uiso 0.0464 2 1 d . . .
H1c1c H 0.846334 0.088437 0.005289 Uiso 0.065 2 1 d . . .
H1c4c H 0.566148 0.379357 0.038948 Uiso 0.0756 2 1 d . . .
H1c7c H 0.679903 -0.043419 0.049192 Uiso 0.0967 2 1 d . . .
H2c7c H 0.642998 -0.01161 0.16141 Uiso 0.0967 2 1 d . . .
H3c7c H 0.48438 -0.011926 0.110941 Uiso 0.0967 2 1 d . . .
H1c8c H 0.232574 0.401632 0.102195 Uiso 0.145 2 1 d . . .
H2c8c H 0.176107 0.323266 0.175092 Uiso 0.145 2 1 d . . .
H3c8c H 0.289206 0.397954 0.202562 Uiso 0.145 2 1 d . . .
H1c5c H 0.849817 0.319354 -0.08507 Uiso 0.1133 2 0.665(4) d . 1 1
H2c5c H 0.930374 0.201914 -0.104805 Uiso 0.1133 2 0.665(4) d . 1 1
H1c6c H 1.047985 0.211783 0.037791 Uiso 0.0984 2 0.665(4) d . 1 1
H2c6c H 1.134046 0.268357 -0.047941 Uiso 0.0984 2 0.665(4) d . 1 1
H3c6c H 0.98934 0.332033 0.039816 Uiso 0.0984 2 0.665(4) d . 1 1
H1c5c' H 0.865378 0.347958 0.012784 Uiso 0.1133 2 0.335(4) d . 1 2
H2c5c' H 0.830827 0.320332 -0.090954 Uiso 0.1133 2 0.335(4) d . 1 2
H1c6c' H 1.127272 0.251287 -0.087643 Uiso 0.0984 2 0.335(4) d . 1 2
H2c6c' H 1.065198 0.188859 -0.000587 Uiso 0.0984 2 0.335(4) d . 1 2
H3c6c' H 1.032393 0.162855 -0.103927 Uiso 0.0984 2 0.335(4) d . 1 2




#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1a C8a . . 1.149(2) ?
N2a C9a . . 1.142(2) ?
N3a C11a . . 1.144(2) ?
N4a C12a . . 1.143(2) ?
N1b C8b . . 1.144(2) ?
N2b C9b . . 1.144(2) ?
N3b C11b . . 1.149(2) ?
N4b C12b . . 1.147(2) ?
N1c C1c . . 1.338(2) ?
N1c C4c . . 1.332(2) ?
N1c C5c . . 1.497(4) ?
N1c C5c' . . 1.495(7) ?
N2c C2c . . 1.3299(18) ?
N2c C3c . . 1.333(2) ?
C1a C2a . . 1.434(2) ?
C1a C6a . . 1.437(2) ?
C1a C7a . . 1.3947(17) ?
C2a C3a . . 1.3526(17) ?
C2a H1c2a . . 0.96 ?
C3a C4a . . 1.4329(19) ?
C3a H1c3a . . 0.96 ?
C4a C5a . . 1.438(2) ?
C4a C10a . . 1.3879(16) ?
C5a C6a . . 1.3497(16) ?
C5a H1c5a . . 0.96 ?
C6a H1c6a . . 0.96 ?
C7a C8a . . 1.424(2) ?
C7a C9a . . 1.423(2) ?
C10a C11a . . 1.427(2) ?
C10a C12a . . 1.423(2) ?
C1b C2b . . 1.4354(19) ?
C1b C6b . . 1.4326(19) ?
C1b C7b . . 1.3950(16) ?
C2b C3b . . 1.3578(16) ?
C2b H1c2b . . 0.96 ?
C3b C4b . . 1.4328(19) ?
C3b H1c3b . . 0.96 ?
C4b C5b . . 1.433(2) ?
C4b C10b . . 1.4006(17) ?
C5b C6b . . 1.3540(16) ?
C5b H1c5b . . 0.96 ?
C6b H1c6b . . 0.96 ?
C7b C8b . . 1.422(2) ?
C7b C9b . . 1.424(2) ?
C10b C11b . . 1.419(2) ?
C10b C12b . . 1.424(2) ?
C1c C2c . . 1.375(2) ?
C1c H1c1c . . 0.96 ?
C2c C7c . . 1.493(2) ?
C3c C4c . . 1.353(3) ?
C3c C8c . . 1.497(3) ?
C4c H1c4c . . 0.96 ?
C5c C6c . . 1.504(5) ?
C5c H1c5c . . 0.96 ?
C5c H2c5c . . 0.96 ?
C6c H1c6c . . 0.96 ?
C6c H2c6c . . 0.96 ?
C6c H3c6c . . 0.96 ?
C6c H2c6c' . . 1.0401 ?
C5c' C6c' . . 1.504(8) ?
C5c' H1c5c' . . 0.96 ?
C5c' H2c5c' . . 0.96 ?
C6c' H1c6c' . . 0.96 ?
C6c' H2c6c' . . 0.96 ?
C6c' H3c6c' . . 0.96 ?
C7c H1c7c . . 0.96 ?
C7c H2c7c . . 0.96 ?
C7c H3c7c . . 0.96 ?
C8c H1c8c . . 0.96 ?
C8c H2c8c . . 0.96 ?
C8c H3c8c . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1c N1c C4c . . . 120.10(15) ?
C1c N1c C5c . . . 114.3(2) ?
C1c N1c C5c' . . . 131.8(2) ?
C4c N1c C5c . . . 125.4(2) ?
C4c N1c C5c' . . . 107.8(3) ?
C2c N2c C3c . . . 118.15(15) ?
C2a C1a C6a . . . 117.56(11) ?
C2a C1a C7a . . . 121.60(13) ?
C6a C1a C7a . . . 120.82(13) ?
C1a C2a C3a . . . 121.00(13) ?
C1a C2a H1c2a . . . 119.5 ?
C3a C2a H1c2a . . . 119.5 ?
C2a C3a C4a . . . 121.46(13) ?
C2a C3a H1c3a . . . 119.27 ?
C4a C3a H1c3a . . . 119.27 ?
C3a C4a C5a . . . 117.58(10) ?
C3a C4a C10a . . . 121.06(13) ?
C5a C4a C10a . . . 121.36(12) ?
C4a C5a C6a . . . 120.95(13) ?
C4a C5a H1c5a . . . 119.53 ?
C6a C5a H1c5a . . . 119.53 ?
C1a C6a C5a . . . 121.45(13) ?
C1a C6a H1c6a . . . 119.27 ?
C5a C6a H1c6a . . . 119.27 ?
C1a C7a C8a . . . 122.40(14) ?
C1a C7a C9a . . . 120.88(13) ?
C8a C7a C9a . . . 116.70(12) ?
N1a C8a C7a . . . 179.30(15) ?
N2a C9a C7a . . . 177.80(17) ?
C4a C10a C11a . . . 122.97(13) ?
C4a C10a C12a . . . 122.44(13) ?
C11a C10a C12a . . . 114.56(11) ?
N3a C11a C10a . . . 178.00(15) ?
N4a C12a C10a . . . 178.33(18) ?
C2b C1b C6b . . . 117.70(10) ?
C2b C1b C7b . . . 121.48(12) ?
C6b C1b C7b . . . 120.82(12) ?
C1b C2b C3b . . . 120.94(12) ?
C1b C2b H1c2b . . . 119.53 ?
C3b C2b H1c2b . . . 119.53 ?
C2b C3b C4b . . . 121.26(12) ?
C2b C3b H1c3b . . . 119.37 ?
C4b C3b H1c3b . . . 119.37 ?
C3b C4b C5b . . . 117.65(10) ?
C3b C4b C10b . . . 121.02(13) ?
C5b C4b C10b . . . 121.32(12) ?
C4b C5b C6b . . . 121.18(12) ?
C4b C5b H1c5b . . . 119.41 ?
C6b C5b H1c5b . . . 119.41 ?
C1b C6b C5b . . . 121.26(13) ?
C1b C6b H1c6b . . . 119.37 ?
C5b C6b H1c6b . . . 119.37 ?
C1b C7b C8b . . . 122.74(13) ?
C1b C7b C9b . . . 121.75(12) ?
C8b C7b C9b . . . 115.50(11) ?
N1b C8b C7b . . . 178.16(16) ?
N2b C9b C7b . . . 179.16(14) ?
C4b C10b C11b . . . 121.89(13) ?
C4b C10b C12b . . . 121.50(14) ?
C11b C10b C12b . . . 116.60(12) ?
N3b C11b C10b . . . 179.45(15) ?
N4b C12b C10b . . . 179.33(16) ?
N1c C1c C2c . . . 119.03(13) ?
N1c C1c H1c1c . . . 120.48 ?
C2c C1c H1c1c . . . 120.48 ?
N2c C2c C1c . . . 121.21(15) ?
N2c C2c C7c . . . 118.26(15) ?
C1c C2c C7c . . . 120.53(14) ?
N2c C3c C4c . . . 121.79(15) ?
N2c C3c C8c . . . 117.94(19) ?
C4c C3c C8c . . . 120.27(19) ?
N1c C4c C3c . . . 119.63(17) ?
N1c C4c H1c4c . . . 120.18 ?
C3c C4c H1c4c . . . 120.18 ?
N1c C5c C6c . . . 111.5(3) ?
N1c C5c H1c5c . . . 109.47 ?
N1c C5c H2c5c . . . 109.47 ?
C6c C5c H1c5c . . . 109.47 ?
C6c C5c H2c5c . . . 109.47 ?
H1c5c C5c H2c5c . . . 107.34 ?
C5c C6c H1c6c . . . 109.47 ?
C5c C6c H2c6c . . . 109.47 ?
C5c C6c H3c6c . . . 109.47 ?
H1c6c C6c H2c6c . . . 109.47 ?
H1c6c C6c H3c6c . . . 109.47 ?
H2c6c C6c H3c6c . . . 109.47 ?
N1c C5c' C6c' . . . 107.8(5) ?
N1c C5c' H1c5c' . . . 109.47 ?
N1c C5c' H2c5c' . . . 109.47 ?
C6c' C5c' H1c5c' . . . 109.47 ?
C6c' C5c' H2c5c' . . . 109.47 ?
H1c5c' C5c' H2c5c' . . . 111.13 ?
C5c' C6c' H1c6c' . . . 109.47 ?
C5c' C6c' H2c6c' . . . 109.47 ?
C5c' C6c' H3c6c' . . . 109.47 ?
H1c6c' C6c' H2c6c' . . . 109.47 ?
H1c6c' C6c' H3c6c' . . . 109.47 ?
H2c6c' C6c' H3c6c' . . . 109.47 ?
C2c C7c H1c7c . . . 109.47 ?
C2c C7c H2c7c . . . 109.47 ?
C2c C7c H3c7c . . . 109.47 ?
H1c7c C7c H2c7c . . . 109.47 ?
H1c7c C7c H3c7c . . . 109.47 ?
H2c7c C7c H3c7c . . . 109.47 ?
C3c C8c H1c8c . . . 109.47 ?
C3c C8c H2c8c . . . 109.47 ?
C3c C8c H3c8c . . . 109.47 ?
H1c8c C8c H2c8c . . . 109.47 ?
H1c8c C8c H3c8c . . . 109.47 ?
H2c8c C8c H3c8c . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5c' H2c5c' N3b . . 2_765 0.96 2.49 3.351(9) 149.54 ?

