# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xb1701_0m
_database_code_depnum_ccdc_archive 'CCDC 1899403'
loop_
_audit_author_name
_audit_author_address
'Binghui Duan'
;Xi'an Modern Chemistry Research Institute
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CL-20-HTFAZ
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H7 N19 O15'
_chemical_formula_weight         657.37

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.288(2)
_cell_length_b                   11.555(3)
_cell_length_c                   11.805(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.113(6)
_cell_angle_gamma                90.00
_cell_volume                     1130.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    577
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      20.33

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      1.932
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    Shelxl-97
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5723
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3885
_reflns_number_gt                2278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_number_reflns         3885
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3630(6) 0.9668(5) 0.5413(5) 0.0411(14) Uani 1 1 d . . .
N2 N 0.3234(5) 0.8605(4) 0.5820(4) 0.0259(12) Uani 1 1 d . . .
N3 N 0.2679(7) 0.9888(5) 0.8418(5) 0.0443(15) Uani 1 1 d . . .
N4 N 0.3195(6) 0.8891(4) 0.7844(4) 0.0279(12) Uani 1 1 d . . .
N5 N 0.7376(6) 0.9145(4) 0.7385(5) 0.0383(14) Uani 1 1 d . . .
N6 N 0.5805(5) 0.8666(4) 0.7092(4) 0.0255(12) Uani 1 1 d . . .
N7 N 0.2306(6) 0.6112(4) 0.5084(5) 0.0383(13) Uani 1 1 d . . .
N8 N 0.3174(6) 0.6684(4) 0.5972(4) 0.0290(12) Uani 1 1 d . . .
N9 N 0.2516(7) 0.5721(5) 0.8476(5) 0.0413(15) Uani 1 1 d . . .
N10 N 0.3000(6) 0.6763(4) 0.7994(4) 0.0271(12) Uani 1 1 d . . .
N11 N 0.6971(7) 0.5945(5) 0.7483(5) 0.0448(15) Uani 1 1 d . . .
N12 N 0.5674(6) 0.6680(4) 0.7257(4) 0.0306(13) Uani 1 1 d . . .
N13 N 1.0946(6) 0.8196(4) 0.3797(4) 0.0412(14) Uani 1 1 d . . .
N14 N 0.8321(6) 0.8010(4) 0.4269(4) 0.0417(14) Uani 1 1 d . . .
N15 N 0.5551(5) 0.7768(5) 0.2780(4) 0.0469(13) Uani 1 1 d . . .
N16 N 0.5550(5) 0.7719(5) 0.0847(4) 0.0404(12) Uani 1 1 d . . .
N17 N 0.8288(5) 0.7679(6) -0.0584(4) 0.0435(13) Uani 1 1 d . . .
N18 N 1.0939(5) 0.7875(6) -0.0085(4) 0.0516(15) Uani 1 1 d . . .
N19 N 1.0799(5) 0.8026(5) 0.1851(4) 0.0551(18) Uani 1 1 d . . .
H19 H 1.1832 0.8098 0.1853 0.066 Uiso 1 1 calc R . .
O1 O 0.4609(6) 0.9682(4) 0.4648(4) 0.0565(13) Uani 1 1 d . . .
O2 O 0.2952(6) 1.0497(4) 0.5826(4) 0.0586(14) Uani 1 1 d . . .
O3 O 0.1374(6) 1.0284(4) 0.8142(4) 0.0569(15) Uani 1 1 d . . .
O4 O 0.3558(6) 1.0228(4) 0.9164(4) 0.0660(17) Uani 1 1 d . . .
O5 O 0.7374(5) 0.9880(4) 0.8128(4) 0.0488(13) Uani 1 1 d . . .
O6 O 0.8498(5) 0.8830(4) 0.6803(4) 0.0483(13) Uani 1 1 d . . .
O7 O 0.2959(5) 0.6073(4) 0.4179(4) 0.0479(12) Uani 1 1 d . . .
O8 O 0.1058(5) 0.5668(4) 0.5353(4) 0.0581(14) Uani 1 1 d . . .
O9 O 0.1292(6) 0.5278(4) 0.8079(4) 0.0593(15) Uani 1 1 d . . .
O10 O 0.3283(6) 0.5397(4) 0.9296(5) 0.0641(16) Uani 1 1 d . . .
O11 O 0.6792(6) 0.5304(4) 0.8287(4) 0.0681(17) Uani 1 1 d . . .
O12 O 0.8086(5) 0.5965(5) 0.6835(4) 0.0601(15) Uani 1 1 d . . .
O13 O 0.9861(5) 0.8165(4) 0.4674(3) 0.0465(12) Uani 1 1 d . . .
O14 O 0.9833(5) 0.7725(5) -0.0973(3) 0.0505(11) Uani 1 1 d . . .
O15 O 0.4613(4) 0.7706(5) 0.1805(3) 0.0510(11) Uani 1 1 d . . .
C1 C 0.2332(7) 0.8473(5) 0.6859(5) 0.0269(14) Uani 1 1 d . . .
H1 H 0.1258 0.8824 0.6789 0.032 Uiso 1 1 calc R . .
C2 C 0.4781(7) 0.8451(5) 0.8084(5) 0.0314(15) Uani 1 1 d . . .
H2 H 0.5248 0.8790 0.8776 0.038 Uiso 1 1 calc R . .
C3 C 0.5818(6) 0.7588(5) 0.6431(4) 0.0280(13) Uani 1 1 d . . .
H3 H 0.6811 0.7511 0.5999 0.034 Uiso 1 1 calc R . .
C4 C 0.4267(6) 0.7617(5) 0.5623(4) 0.0296(13) Uani 1 1 d . . .
H4 H 0.4550 0.7549 0.4824 0.036 Uiso 1 1 calc R . .
C5 C 0.2225(7) 0.7108(5) 0.6934(5) 0.0287(15) Uani 1 1 d . . .
H5 H 0.1105 0.6839 0.6884 0.034 Uiso 1 1 calc R . .
C6 C 0.4660(7) 0.7089(5) 0.8170(5) 0.0281(15) Uani 1 1 d . . .
H6 H 0.5069 0.6816 0.8907 0.034 Uiso 1 1 calc R . .
C7 C 1.0091(6) 0.8052(5) 0.2879(5) 0.0338(16) Uani 1 1 d . . .
C8 C 0.8435(6) 0.7947(5) 0.3175(4) 0.0275(14) Uani 1 1 d . . .
C9 C 0.7022(6) 0.7821(6) 0.2420(4) 0.0313(13) Uani 1 1 d . . .
C10 C 0.7019(6) 0.7780(6) 0.1235(4) 0.0313(13) Uani 1 1 d . . .
C11 C 0.8408(6) 0.7787(6) 0.0510(4) 0.0294(13) Uani 1 1 d . . .
C12 C 1.0058(7) 0.7899(6) 0.0811(5) 0.0372(15) 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
N1 O2 1.218(6) . ?
N1 O1 1.226(6) . ?
N1 N2 1.361(7) . ?
N2 C4 1.449(7) . ?
N2 C1 1.457(7) . ?
N3 O4 1.198(6) . ?
N3 O3 1.213(6) . ?
N3 N4 1.408(7) . ?
N4 C2 1.432(6) . ?
N4 C1 1.437(6) . ?
N5 O5 1.221(6) . ?
N5 O6 1.223(6) . ?
N5 N6 1.450(6) . ?
N6 C3 1.471(7) . ?
N6 C2 1.480(6) . ?
N7 O8 1.202(6) . ?
N7 O7 1.208(6) . ?
N7 N8 1.423(6) . ?
N8 C4 1.472(7) . ?
N8 C5 1.477(7) . ?
N9 O10 1.208(6) . ?
N9 O9 1.222(6) . ?
N9 N10 1.394(7) . ?
N10 C6 1.438(7) . ?
N10 C5 1.452(7) . ?
N11 O12 1.210(6) . ?
N11 O11 1.215(6) . ?
N11 N12 1.391(6) . ?
N12 C3 1.439(7) . ?
N12 C6 1.458(7) . ?
N13 C7 1.293(6) . ?
N13 O13 1.385(6) . ?
N14 C8 1.300(6) . ?
N14 O13 1.365(6) . ?
N15 C9 1.300(6) . ?
N15 O15 1.378(5) . ?
N16 C10 1.295(6) . ?
N16 O15 1.384(5) . ?
N17 C11 1.299(6) . ?
N17 O14 1.369(5) . ?
N18 C12 1.298(6) . ?
N18 O14 1.389(5) . ?
N19 C7 1.360(6) . ?
N19 C12 1.369(6) . ?
N19 H19 0.8600 . ?
C1 C5 1.582(6) . ?
C1 H1 0.9800 . ?
C2 C6 1.580(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.586(6) . ?
C3 H3 0.9800 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.427(7) . ?
C8 C9 1.465(7) . ?
C9 C10 1.400(6) . ?
C10 C11 1.448(6) . ?
C11 C12 1.412(7) . ?

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
O2 N1 O1 127.0(6) . . ?
O2 N1 N2 116.9(6) . . ?
O1 N1 N2 116.1(6) . . ?
N1 N2 C4 120.5(5) . . ?
N1 N2 C1 121.5(5) . . ?
C4 N2 C1 111.5(4) . . ?
O4 N3 O3 126.9(6) . . ?
O4 N3 N4 115.9(6) . . ?
O3 N3 N4 117.2(5) . . ?
N3 N4 C2 118.8(5) . . ?
N3 N4 C1 120.9(5) . . ?
C2 N4 C1 118.7(5) . . ?
O5 N5 O6 128.5(5) . . ?
O5 N5 N6 115.0(5) . . ?
O6 N5 N6 116.2(5) . . ?
N5 N6 C3 115.7(4) . . ?
N5 N6 C2 113.7(4) . . ?
C3 N6 C2 106.7(4) . . ?
O8 N7 O7 128.3(5) . . ?
O8 N7 N8 115.4(5) . . ?
O7 N7 N8 116.1(5) . . ?
N7 N8 C4 116.0(4) . . ?
N7 N8 C5 116.8(5) . . ?
C4 N8 C5 108.2(4) . . ?
O10 N9 O9 126.7(6) . . ?
O10 N9 N10 116.4(5) . . ?
O9 N9 N10 116.7(5) . . ?
N9 N10 C6 116.7(5) . . ?
N9 N10 C5 117.6(5) . . ?
C6 N10 C5 117.3(5) . . ?
O12 N11 O11 127.7(6) . . ?
O12 N11 N12 117.7(6) . . ?
O11 N11 N12 114.5(6) . . ?
N11 N12 C3 120.0(5) . . ?
N11 N12 C6 120.7(5) . . ?
C3 N12 C6 108.7(5) . . ?
C7 N13 O13 105.6(5) . . ?
C8 N14 O13 105.6(4) . . ?
C9 N15 O15 104.3(4) . . ?
C10 N16 O15 104.5(4) . . ?
C11 N17 O14 105.9(4) . . ?
C12 N18 O14 104.1(5) . . ?
C7 N19 C12 127.5(5) . . ?
C7 N19 H19 116.2 . . ?
C12 N19 H19 116.2 . . ?
N14 O13 N13 111.0(4) . . ?
N17 O14 N18 111.1(4) . . ?
N15 O15 N16 111.5(4) . . ?
N4 C1 N2 113.0(5) . . ?
N4 C1 C5 108.5(5) . . ?
N2 C1 C5 100.5(5) . . ?
N4 C1 H1 111.5 . . ?
N2 C1 H1 111.5 . . ?
C5 C1 H1 111.5 . . ?
N4 C2 N6 108.8(5) . . ?
N4 C2 C6 107.9(5) . . ?
N6 C2 C6 104.9(5) . . ?
N4 C2 H2 111.7 . . ?
N6 C2 H2 111.7 . . ?
C6 C2 H2 111.7 . . ?
N12 C3 N6 104.9(4) . . ?
N12 C3 C4 110.2(5) . . ?
N6 C3 C4 106.7(4) . . ?
N12 C3 H3 111.6 . . ?
N6 C3 H3 111.6 . . ?
C4 C3 H3 111.6 . . ?
N2 C4 N8 99.4(4) . . ?
N2 C4 C3 113.3(4) . . ?
N8 C4 C3 108.2(4) . . ?
N2 C4 H4 111.8 . . ?
N8 C4 H4 111.8 . . ?
C3 C4 H4 111.8 . . ?
N10 C5 N8 109.8(5) . . ?
N10 C5 C1 107.3(5) . . ?
N8 C5 C1 104.9(5) . . ?
N10 C5 H5 111.5 . . ?
N8 C5 H5 111.5 . . ?
C1 C5 H5 111.5 . . ?
N10 C6 N12 111.8(5) . . ?
N10 C6 C2 108.3(5) . . ?
N12 C6 C2 103.7(5) . . ?
N10 C6 H6 110.9 . . ?
N12 C6 H6 110.9 . . ?
C2 C6 H6 110.9 . . ?
N13 C7 N19 120.8(5) . . ?
N13 C7 C8 108.7(5) . . ?
N19 C7 C8 130.6(5) . . ?
N14 C8 C7 109.1(5) . . ?
N14 C8 C9 122.5(5) . . ?
C7 C8 C9 128.4(5) . . ?
N15 C9 C10 109.9(4) . . ?
N15 C9 C8 123.4(5) . . ?
C10 C9 C8 126.6(4) . . ?
N16 C10 C9 109.8(5) . . ?
N16 C10 C11 123.0(5) . . ?
C9 C10 C11 127.2(4) . . ?
N17 C11 C12 108.4(5) . . ?
N17 C11 C10 122.7(5) . . ?
C12 C11 C10 128.9(5) . . ?
N18 C12 N19 118.9(5) . . ?
N18 C12 C11 110.4(5) . . ?
N19 C12 C11 130.6(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
O2 N1 N2 C4 -162.7(5) . . . . ?
O1 N1 N2 C4 18.8(7) . . . . ?
O2 N1 N2 C1 -13.3(8) . . . . ?
O1 N1 N2 C1 168.3(5) . . . . ?
O4 N3 N4 C2 -7.7(9) . . . . ?
O3 N3 N4 C2 175.2(5) . . . . ?
O4 N3 N4 C1 -173.4(6) . . . . ?
O3 N3 N4 C1 9.5(9) . . . . ?
O5 N5 N6 C3 -164.7(5) . . . . ?
O6 N5 N6 C3 20.8(7) . . . . ?
O5 N5 N6 C2 -40.7(7) . . . . ?
O6 N5 N6 C2 144.8(5) . . . . ?
O8 N7 N8 C4 -154.9(5) . . . . ?
O7 N7 N8 C4 29.5(7) . . . . ?
O8 N7 N8 C5 -25.4(7) . . . . ?
O7 N7 N8 C5 159.0(5) . . . . ?
O10 N9 N10 C6 25.7(7) . . . . ?
O9 N9 N10 C6 -159.7(6) . . . . ?
O10 N9 N10 C5 173.0(6) . . . . ?
O9 N9 N10 C5 -12.3(8) . . . . ?
O12 N11 N12 C3 -12.7(9) . . . . ?
O11 N11 N12 C3 171.4(5) . . . . ?
O12 N11 N12 C6 -153.4(6) . . . . ?
O11 N11 N12 C6 30.7(8) . . . . ?
C8 N14 O13 N13 -0.1(6) . . . . ?
C7 N13 O13 N14 -0.6(6) . . . . ?
C11 N17 O14 N18 -0.5(8) . . . . ?
C12 N18 O14 N17 0.9(8) . . . . ?
C9 N15 O15 N16 0.2(8) . . . . ?
C10 N16 O15 N15 0.4(8) . . . . ?
N3 N4 C1 N2 111.2(6) . . . . ?
C2 N4 C1 N2 -54.6(7) . . . . ?
N3 N4 C1 C5 -138.3(6) . . . . ?
C2 N4 C1 C5 55.9(7) . . . . ?
N1 N2 C1 N4 -64.2(6) . . . . ?
C4 N2 C1 N4 87.7(5) . . . . ?
N1 N2 C1 C5 -179.6(5) . . . . ?
C4 N2 C1 C5 -27.8(6) . . . . ?
N3 N4 C2 N6 -109.2(6) . . . . ?
C1 N4 C2 N6 56.9(6) . . . . ?
N3 N4 C2 C6 137.6(6) . . . . ?
C1 N4 C2 C6 -56.4(7) . . . . ?
N5 N6 C2 N4 133.7(5) . . . . ?
C3 N6 C2 N4 -97.6(5) . . . . ?
N5 N6 C2 C6 -111.1(5) . . . . ?
C3 N6 C2 C6 17.6(6) . . . . ?
N11 N12 C3 N6 -111.1(5) . . . . ?
C6 N12 C3 N6 33.9(5) . . . . ?
N11 N12 C3 C4 134.5(5) . . . . ?
C6 N12 C3 C4 -80.6(6) . . . . ?
N5 N6 C3 N12 96.0(5) . . . . ?
C2 N6 C3 N12 -31.5(5) . . . . ?
N5 N6 C3 C4 -147.1(4) . . . . ?
C2 N6 C3 C4 85.4(5) . . . . ?
N1 N2 C4 N8 -167.6(5) . . . . ?
C1 N2 C4 N8 40.2(5) . . . . ?
N1 N2 C4 C3 77.9(6) . . . . ?
C1 N2 C4 C3 -74.4(6) . . . . ?
N7 N8 C4 N2 97.8(5) . . . . ?
C5 N8 C4 N2 -35.7(5) . . . . ?
N7 N8 C4 C3 -143.8(4) . . . . ?
C5 N8 C4 C3 82.7(5) . . . . ?
N12 C3 C4 N2 108.4(6) . . . . ?
N6 C3 C4 N2 -4.9(6) . . . . ?
N12 C3 C4 N8 -0.8(6) . . . . ?
N6 C3 C4 N8 -114.1(5) . . . . ?
N9 N10 C5 N8 -92.2(6) . . . . ?
C6 N10 C5 N8 55.0(6) . . . . ?
N9 N10 C5 C1 154.4(5) . . . . ?
C6 N10 C5 C1 -58.5(7) . . . . ?
N7 N8 C5 N10 132.2(5) . . . . ?
C4 N8 C5 N10 -94.6(5) . . . . ?
N7 N8 C5 C1 -112.8(5) . . . . ?
C4 N8 C5 C1 20.4(6) . . . . ?
N4 C1 C5 N10 1.7(7) . . . . ?
N2 C1 C5 N10 120.4(5) . . . . ?
N4 C1 C5 N8 -115.0(5) . . . . ?
N2 C1 C5 N8 3.7(7) . . . . ?
N9 N10 C6 N12 91.9(6) . . . . ?
C5 N10 C6 N12 -55.5(6) . . . . ?
N9 N10 C6 C2 -154.4(5) . . . . ?
C5 N10 C6 C2 58.2(7) . . . . ?
N11 N12 C6 N10 -121.1(6) . . . . ?
C3 N12 C6 N10 94.3(5) . . . . ?
N11 N12 C6 C2 122.5(6) . . . . ?
C3 N12 C6 C2 -22.2(6) . . . . ?
N4 C2 C6 N10 -0.8(7) . . . . ?
N6 C2 C6 N10 -116.6(5) . . . . ?
N4 C2 C6 N12 118.1(5) . . . . ?
N6 C2 C6 N12 2.3(7) . . . . ?
O13 N13 C7 N19 -179.3(5) . . . . ?
O13 N13 C7 C8 0.9(6) . . . . ?
C12 N19 C7 N13 -179.0(6) . . . . ?
C12 N19 C7 C8 0.8(11) . . . . ?
O13 N14 C8 C7 0.6(6) . . . . ?
O13 N14 C8 C9 -177.8(5) . . . . ?
N13 C7 C8 N14 -1.0(7) . . . . ?
N19 C7 C8 N14 179.2(6) . . . . ?
N13 C7 C8 C9 177.2(6) . . . . ?
N19 C7 C8 C9 -2.5(11) . . . . ?
O15 N15 C9 C10 -0.7(8) . . . . ?
O15 N15 C9 C8 177.3(6) . . . . ?
N14 C8 C9 N15 0.3(10) . . . . ?
C7 C8 C9 N15 -177.7(6) . . . . ?
N14 C8 C9 C10 178.0(6) . . . . ?
C7 C8 C9 C10 -0.1(11) . . . . ?
O15 N16 C10 C9 -0.8(8) . . . . ?
O15 N16 C10 C11 178.5(6) . . . . ?
N15 C9 C10 N16 1.0(9) . . . . ?
C8 C9 C10 N16 -177.0(6) . . . . ?
N15 C9 C10 C11 -178.3(7) . . . . ?
C8 C9 C10 C11 3.8(12) . . . . ?
O14 N17 C11 C12 -0.2(7) . . . . ?
O14 N17 C11 C10 -180.0(6) . . . . ?
N16 C10 C11 N17 -3.2(11) . . . . ?
C9 C10 C11 N17 175.9(7) . . . . ?
N16 C10 C11 C12 177.0(7) . . . . ?
C9 C10 C11 C12 -3.8(12) . . . . ?
O14 N18 C12 N19 179.3(6) . . . . ?
O14 N18 C12 C11 -1.0(8) . . . . ?
C7 N19 C12 N18 -178.9(7) . . . . ?
C7 N19 C12 C11 1.5(12) . . . . ?
N17 C11 C12 N18 0.8(8) . . . . ?
C10 C11 C12 N18 -179.4(7) . . . . ?
N17 C11 C12 N19 -179.6(7) . . . . ?
C10 C11 C12 N19 0.2(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.053
