# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2252459'
loop_
_audit_author_name
_audit_author_address
Zhangjie
;Jingning University
China
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H38 Cl10 N6 O Pb2'
_chemical_formula_weight         1051.36

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'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.4649(6)
_cell_length_b                   17.1481(8)
_cell_length_c                   13.2881(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.1950(6)
_cell_angle_gamma                90
_cell_volume                     3050.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.919
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.382
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36111
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.521
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7033
_reflns_number_gt                5991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+5.0730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7033
_refine_ls_number_parameters     289
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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_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
Pb1 Pb 0.56244(2) 0.04777(2) 0.71947(2) 0.02391(5) Uani 1 1 d . . . . .
Pb2 Pb 0.97156(2) -0.07789(2) 0.80508(2) 0.02445(5) Uani 1 1 d . . . . .
Cl11 Cl 1.16262(7) -0.14667(6) 0.82553(8) 0.0318(2) Uani 1 1 d . . . . .
Cl10 Cl 0.36688(8) 0.10569(7) 0.71438(8) 0.0351(2) Uani 1 1 d . . . . .
Cl9 Cl 0.56379(9) 0.09859(8) 0.92044(9) 0.0424(3) Uani 1 1 d . . . . .
Cl8 Cl 0.64922(10) 0.18410(7) 0.64952(9) 0.0426(3) Uani 1 1 d . . . . .
Cl7 Cl 0.49849(8) -0.10552(7) 0.77036(8) 0.0350(2) Uani 1 1 d . . . . .
Cl6 Cl 0.95069(9) -0.16059(8) 0.62445(9) 0.0429(3) Uani 1 1 d . . . . .
Cl5 Cl 0.89942(9) -0.20885(8) 0.89523(11) 0.0505(3) Uani 1 1 d . . . . .
Cl4 Cl 0.500000 0.000000 0.500000 0.0417(4) Uani 1 2 d S . P . .
Cl3 Cl 0.76673(9) -0.01536(8) 0.74073(11) 0.0489(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07870(10) 0.05297(8) 0.71171(10) 0.0477(3) Uani 1 1 d . . . . .
Cl1 Cl 1.000000 0.000000 1.000000 0.0796(8) Uani 1 2 d S . P . .
N6 N 0.3445(2) 0.16999(18) 0.9469(2) 0.0235(7) Uani 1 1 d . . . . .
H6 H 0.390225 0.149259 0.900846 0.028 Uiso 1 1 calc R U . . .
N5 N 0.8184(3) 0.2905(2) 0.9093(3) 0.0311(8) Uani 1 1 d . . . . .
H5 H 0.859342 0.311603 0.859033 0.037 Uiso 1 1 calc R U . . .
N4 N 0.7599(3) 0.4330(2) 1.0018(3) 0.0389(9) Uani 1 1 d . . . . .
H4A H 0.759896 0.484731 1.007204 0.047 Uiso 1 1 calc R U . . .
H4B H 0.723277 0.413604 1.047748 0.047 Uiso 1 1 calc R U . . .
N3 N 0.3617(3) 0.3328(2) 0.8911(3) 0.0373(9) Uani 1 1 d . . . . .
H3A H 0.388383 0.368187 0.853121 0.045 Uiso 1 1 calc R U . . .
H3B H 0.322197 0.357541 0.930199 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3108(3) 0.1031(2) 1.0089(3) 0.0318(10) Uani 1 1 d . . . . .
H10A H 0.369023 0.081229 1.048299 0.038 Uiso 1 1 calc R U . . .
H10B H 0.267397 0.123695 1.056218 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2608(3) 0.2113(2) 0.8845(3) 0.0284(9) Uani 1 1 d . . . . .
H9A H 0.214514 0.232333 0.928679 0.034 Uiso 1 1 calc R U . . .
H9B H 0.224736 0.174555 0.838683 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3010(3) 0.2768(2) 0.8244(3) 0.0321(10) Uani 1 1 d . . . . .
H8A H 0.342056 0.255046 0.775648 0.039 Uiso 1 1 calc R U . . .
H8B H 0.245748 0.304281 0.787299 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2565(3) 0.0382(3) 0.9501(4) 0.0360(11) Uani 1 1 d . . . . .
H7A H 0.224938 0.005402 0.996829 0.043 Uiso 1 1 calc R U . . .
H7B H 0.204026 0.060745 0.903294 0.043 Uiso 1 1 calc R U . . .
N2 N 0.3202(3) -0.0114(2) 0.8922(3) 0.0380(9) Uani 1 1 d . . . . .
H2A H 0.340919 0.016201 0.841628 0.046 Uiso 1 1 calc R U . . .
H2B H 0.285160 -0.052276 0.867128 0.046 Uiso 1 1 calc R U . . .
H2C H 0.372868 -0.027780 0.932902 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4009(3) 0.2284(2) 1.0157(3) 0.0336(10) Uani 1 1 d . . . . .
H5A H 0.356520 0.250632 1.060876 0.040 Uiso 1 1 calc R U . . .
H5B H 0.455065 0.202392 1.056578 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8634(4) 0.4034(3) 1.0207(4) 0.0422(12) Uani 1 1 d . . . . .
H4C H 0.891914 0.418517 1.088059 0.051 Uiso 1 1 calc R U . . .
H4D H 0.903941 0.425998 0.972140 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8637(3) 0.3160(3) 1.0115(4) 0.0366(11) Uani 1 1 d . . . . .
H3C H 0.931903 0.297051 1.022987 0.044 Uiso 1 1 calc R U . . .
H3D H 0.826448 0.293534 1.062900 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7150(3) 0.3235(3) 0.8874(4) 0.0382(11) Uani 1 1 d . . . . .
H2D H 0.688237 0.309777 0.818983 0.046 Uiso 1 1 calc R U . . .
H2E H 0.671865 0.300958 0.933611 0.046 Uiso 1 1 calc R U . . .
C1 C 0.7157(4) 0.4098(3) 0.8985(4) 0.0411(12) Uani 1 1 d . . . . .
H1A H 0.647900 0.429498 0.886489 0.049 Uiso 1 1 calc R U . . .
H1B H 0.754224 0.432761 0.848391 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4425(4) 0.2923(3) 0.9558(4) 0.0394(11) Uani 1 1 d . . . . .
H18A H 0.477638 0.329540 1.001697 0.047 Uiso 1 1 calc R U . . .
H18B H 0.490019 0.270490 0.913628 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8158(4) 0.2023(3) 0.8978(4) 0.0518(14) Uani 1 1 d . U . . .
H17A H 0.831818 0.178932 0.963991 0.062 Uiso 1 1 calc R U . . .
H17B H 0.748316 0.186696 0.873010 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8859(5) 0.1706(4) 0.8278(7) 0.101(3) Uani 1 1 d . U . . .
H16A H 0.867220 0.116249 0.817778 0.121 Uiso 1 1 calc DR U . . .
H16B H 0.867384 0.196169 0.763459 0.121 Uiso 1 1 calc DR U . . .
O1 O 0.2280(3) 0.4042(2) 1.0139(3) 0.0507(9) Uani 1 1 d G . . . .
H1F H 0.169661 0.386558 0.996565 0.076 Uiso 1 1 d G U . . .
H1G H 0.236763 0.397979 1.077701 0.076 Uiso 1 1 d G U . . .
N1 N 0.9834(6) 0.1709(4) 0.8397(9) 0.219(7) Uani 1 1 d . U . . .
H1C H 1.005512 0.217839 0.824102 0.263 Uiso 1 1 calc DR U . . .
H1D H 1.006328 0.135312 0.799300 0.263 Uiso 1 1 calc DR U . . .
H1E H 1.004901 0.159866 0.903817 0.263 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
Pb1 Cl9 2.8074(11) . ?
Pb1 Cl10 2.8084(10) . ?
Pb1 Cl8 2.8159(11) . ?
Pb1 Cl7 2.8695(11) . ?
Pb1 Cl3 2.9411(11) . ?
Pb1 Cl4 3.0583(2) . ?
Pb2 Cl5 2.7701(13) . ?
Pb2 Cl6 2.7760(11) . ?
Pb2 Cl11 2.8165(10) . ?
Pb2 Cl1 2.90255(18) . ?
Pb2 Cl3 2.9965(12) . ?
Pb2 Cl2 3.0071(13) . ?
N6 C9 1.503(5) . ?
N6 C5 1.505(5) . ?
N6 C10 1.511(5) . ?
N6 H6 0.9800 . ?
N5 C3 1.493(6) . ?
N5 C2 1.502(6) . ?
N5 C17 1.520(6) . ?
N5 H5 0.9800 . ?
N4 C4 1.479(6) . ?
N4 C1 1.490(6) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N3 C18 1.485(6) . ?
N3 C8 1.489(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
C10 C7 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 C8 1.512(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 N2 1.481(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C5 C18 1.497(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.504(7) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C2 C1 1.487(7) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.497(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 N1 1.306(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O1 H1F 0.8500 . ?
O1 H1G 0.8505 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?

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
Cl9 Pb1 Cl10 79.80(3) . . ?
Cl9 Pb1 Cl8 95.50(4) . . ?
Cl10 Pb1 Cl8 96.88(4) . . ?
Cl9 Pb1 Cl7 91.80(4) . . ?
Cl10 Pb1 Cl7 91.45(3) . . ?
Cl8 Pb1 Cl7 169.77(3) . . ?
Cl9 Pb1 Cl3 96.48(4) . . ?
Cl10 Pb1 Cl3 175.78(4) . . ?
Cl8 Pb1 Cl3 85.42(4) . . ?
Cl7 Pb1 Cl3 86.65(4) . . ?
Cl9 Pb1 Cl4 164.39(3) . . ?
Cl10 Pb1 Cl4 84.90(2) . . ?
Cl8 Pb1 Cl4 89.36(3) . . ?
Cl7 Pb1 Cl4 85.46(2) . . ?
Cl3 Pb1 Cl4 98.69(3) . . ?
Cl5 Pb2 Cl6 87.26(4) . . ?
Cl5 Pb2 Cl11 88.74(3) . . ?
Cl6 Pb2 Cl11 82.86(3) . . ?
Cl5 Pb2 Cl1 90.33(3) . . ?
Cl6 Pb2 Cl1 176.33(3) . . ?
Cl11 Pb2 Cl1 94.33(2) . . ?
Cl5 Pb2 Cl3 93.36(4) . . ?
Cl6 Pb2 Cl3 86.09(4) . . ?
Cl11 Pb2 Cl3 168.64(4) . . ?
Cl1 Pb2 Cl3 96.82(3) . . ?
Cl5 Pb2 Cl2 171.76(4) . . ?
Cl6 Pb2 Cl2 91.88(4) . . ?
Cl11 Pb2 Cl2 83.02(3) . . ?
Cl1 Pb2 Cl2 90.11(3) . . ?
Cl3 Pb2 Cl2 94.76(4) . . ?
Pb1 Cl4 Pb1 180.0 3_656 . ?
Pb1 Cl3 Pb2 168.99(5) . . ?
Pb2 Cl1 Pb2 180.0 . 3_757 ?
C9 N6 C5 108.7(3) . . ?
C9 N6 C10 114.0(3) . . ?
C5 N6 C10 109.7(3) . . ?
C9 N6 H6 108.1 . . ?
C5 N6 H6 108.1 . . ?
C10 N6 H6 108.1 . . ?
C3 N5 C2 110.2(3) . . ?
C3 N5 C17 112.7(4) . . ?
C2 N5 C17 110.2(4) . . ?
C3 N5 H5 107.9 . . ?
C2 N5 H5 107.9 . . ?
C17 N5 H5 107.9 . . ?
C4 N4 C1 109.9(3) . . ?
C4 N4 H4A 109.7 . . ?
C1 N4 H4A 109.7 . . ?
C4 N4 H4B 109.7 . . ?
C1 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C18 N3 C8 111.3(3) . . ?
C18 N3 H3A 109.4 . . ?
C8 N3 H3A 109.4 . . ?
C18 N3 H3B 109.4 . . ?
C8 N3 H3B 109.4 . . ?
H3A N3 H3B 108.0 . . ?
C7 C10 N6 115.9(4) . . ?
C7 C10 H10A 108.3 . . ?
N6 C10 H10A 108.3 . . ?
C7 C10 H10B 108.3 . . ?
N6 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N6 C9 C8 110.6(3) . . ?
N6 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C8 C9 111.7(3) . . ?
N3 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C7 C10 114.8(4) . . ?
N2 C7 H7A 108.6 . . ?
C10 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C10 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C18 C5 N6 111.0(4) . . ?
C18 C5 H5A 109.4 . . ?
N6 C5 H5A 109.4 . . ?
C18 C5 H5B 109.4 . . ?
N6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C4 C3 109.8(4) . . ?
N4 C4 H4C 109.7 . . ?
C3 C4 H4C 109.7 . . ?
N4 C4 H4D 109.7 . . ?
C3 C4 H4D 109.7 . . ?
H4C C4 H4D 108.2 . . ?
N5 C3 C4 111.2(4) . . ?
N5 C3 H3C 109.4 . . ?
C4 C3 H3C 109.4 . . ?
N5 C3 H3D 109.4 . . ?
C4 C3 H3D 109.4 . . ?
H3C C3 H3D 108.0 . . ?
C1 C2 N5 111.1(4) . . ?
C1 C2 H2D 109.4 . . ?
N5 C2 H2D 109.4 . . ?
C1 C2 H2E 109.4 . . ?
N5 C2 H2E 109.4 . . ?
H2D C2 H2E 108.0 . . ?
C2 C1 N4 110.7(4) . . ?
C2 C1 H1A 109.5 . . ?
N4 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N4 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N3 C18 C5 110.9(4) . . ?
N3 C18 H18A 109.5 . . ?
C5 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C16 C17 N5 114.5(4) . . ?
C16 C17 H17A 108.6 . . ?
N5 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
N5 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N1 C16 C17 128.1(8) . . ?
N1 C16 H16A 105.3 . . ?
C17 C16 H16A 105.3 . . ?
N1 C16 H16B 105.3 . . ?
C17 C16 H16B 105.3 . . ?
H16A C16 H16B 106.0 . . ?
H1F O1 H1G 104.5 . . ?
C16 N1 H1C 109.5 . . ?
C16 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C16 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 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
C9 N6 C10 C7 60.2(5) . . . . ?
C5 N6 C10 C7 -177.8(4) . . . . ?
C5 N6 C9 C8 57.9(4) . . . . ?
C10 N6 C9 C8 -179.5(3) . . . . ?
C18 N3 C8 C9 54.3(5) . . . . ?
N6 C9 C8 N3 -56.2(5) . . . . ?
N6 C10 C7 N2 71.8(5) . . . . ?
C9 N6 C5 C18 -59.4(4) . . . . ?
C10 N6 C5 C18 175.4(4) . . . . ?
C1 N4 C4 C3 -59.3(5) . . . . ?
C2 N5 C3 C4 -55.5(5) . . . . ?
C17 N5 C3 C4 -179.0(4) . . . . ?
N4 C4 C3 N5 58.2(5) . . . . ?
C3 N5 C2 C1 54.9(5) . . . . ?
C17 N5 C2 C1 179.9(4) . . . . ?
N5 C2 C1 N4 -57.0(5) . . . . ?
C4 N4 C1 C2 59.3(5) . . . . ?
C8 N3 C18 C5 -55.1(5) . . . . ?
N6 C5 C18 N3 58.3(5) . . . . ?
C3 N5 C17 C16 -110.0(6) . . . . ?
C2 N5 C17 C16 126.4(6) . . . . ?
N5 C17 C16 N1 66.5(11) . . . . ?

_refine_diff_density_max         1.505
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.119

