# Electronic Supplementary Material (ESI) for ChemComm.
# 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_pd_am_l1_0m
_database_code_depnum_ccdc_archive 'CCDC 2290962'
loop_
_audit_author_name
_audit_author_address
'SMRUTI REKHA ROUT'
;INSTITUTION OF CHEMICAL TECHNOLOGY
India
;
_audit_update_record             
;
2023-08-26 deposited with the CCDC.	2023-12-01 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         '2(C25 H30 N5),C H2 Cl2'
_chemical_formula_sum            'C25.50 H31 Cl N5'
_chemical_formula_weight         443.00

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   29.863(3)
_cell_length_b                   9.4396(9)
_cell_length_c                   17.2974(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.266(3)
_cell_angle_gamma                90
_cell_volume                     4782.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2027
_cell_measurement_theta_min      0.957
_cell_measurement_theta_max      0.971

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 quest photon detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28059
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4252
_reflns_number_gt                2027
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0780P)²+3.4676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4252
_refine_ls_number_parameters     382
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.023
_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_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 0.28924(8) 0.3372(3) 0.37673(14) 0.0641(7) Uani 1 1 d . . . . .
H4 H 0.309670 0.278354 0.399263 0.077 Uiso 1 1 calc R U . . .
N1 N 0.46242(8) 0.8535(3) 0.38153(15) 0.0660(7) Uani 1 1 d . . . . .
N3 N 0.36248(8) 0.6370(3) 0.36893(14) 0.0623(7) Uani 1 1 d . . . . .
N5 N 0.23569(8) 0.1589(3) 0.37460(16) 0.0723(8) Uani 1 1 d D . . . .
C11 C 0.41780(10) 0.8226(3) 0.37157(17) 0.0598(8) Uani 1 1 d . . . . .
C1 C 0.24571(10) 0.2965(3) 0.35734(18) 0.0610(8) Uani 1 1 d . . . . .
N2 N 0.5216(2) 1.0077(14) 0.3754(10) 0.073(4) Uani 0.769(12) 1 d D . P A 1
C10 C 0.40663(10) 0.6744(3) 0.38915(18) 0.0628(8) Uani 1 1 d . . . . .
C6 C 0.35055(10) 0.5045(3) 0.38580(18) 0.0614(8) Uani 1 1 d . . . . .
C5 C 0.30123(10) 0.4690(3) 0.36129(18) 0.0578(8) Uani 1 1 d . . . . .
C12 C 0.38399(11) 0.9217(4) 0.34891(19) 0.0703(9) Uani 1 1 d . . . . .
H12 H 0.353331 0.896844 0.341904 0.084 Uiso 1 1 calc R U . . .
C15 C 0.47481(11) 0.9874(4) 0.36949(19) 0.0669(9) Uani 1 1 d D . . . .
C4 C 0.27033(11) 0.5659(3) 0.32517(19) 0.0708(9) Uani 1 1 d . . . . .
H4A H 0.279322 0.657245 0.314999 0.085 Uiso 1 1 calc R U . . .
C2 C 0.21260(10) 0.3911(4) 0.3199(2) 0.0729(10) Uani 1 1 d . . . . .
H2 H 0.182231 0.363150 0.305923 0.087 Uiso 1 1 calc R U . . .
C7 C 0.38184(11) 0.4077(4) 0.4247(2) 0.0800(11) Uani 1 1 d . . . . .
H7 H 0.372535 0.317840 0.436992 0.096 Uiso 1 1 calc R U . . .
C13 C 0.39685(12) 1.0587(4) 0.3369(2) 0.0838(11) Uani 1 1 d . . . . .
H13 H 0.374695 1.127969 0.321980 0.101 Uiso 1 1 calc R U . . .
C9 C 0.43997(11) 0.5809(4) 0.4271(2) 0.0787(10) Uani 1 1 d . . . . .
H9 H 0.470392 0.608727 0.440033 0.094 Uiso 1 1 calc R U . . .
C14 C 0.44194(12) 1.0934(4) 0.3468(2) 0.0793(10) Uani 1 1 d . . . . .
H14 H 0.450763 1.185856 0.338652 0.095 Uiso 1 1 calc R U . . .
C3 C 0.22518(11) 0.5246(4) 0.3040(2) 0.0781(10) Uani 1 1 d . . . . .
H3 H 0.203372 0.588317 0.278893 0.094 Uiso 1 1 calc R U . . .
C8 C 0.42714(12) 0.4472(4) 0.4449(2) 0.0925(12) Uani 1 1 d . . . . .
H8 H 0.448829 0.383544 0.470511 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2144(3) -0.1225(9) 0.4222(10) 0.097(3) Uani 0.828(12) 1 d D . P B 1
H23A H 0.210427 -0.223047 0.411301 0.116 Uiso 0.828(12) 1 calc R U P B 1
H23B H 0.208588 -0.104640 0.474569 0.116 Uiso 0.828(12) 1 calc R U P B 1
C16 C 0.5375(3) 1.1586(9) 0.3957(6) 0.085(2) Uani 0.769(12) 1 d D . P A 1
H16A H 0.517251 1.225396 0.363669 0.102 Uiso 0.769(12) 1 calc R U P A 1
H16B H 0.537521 1.178096 0.450739 0.102 Uiso 0.769(12) 1 calc R U P A 1
C25 C 0.2688(3) 0.0789(7) 0.4312(5) 0.083(2) Uani 0.828(12) 1 d D . P B 1
H25A H 0.265281 0.102357 0.484266 0.100 Uiso 0.828(12) 1 calc R U P B 1
H25B H 0.299449 0.105252 0.425892 0.100 Uiso 0.828(12) 1 calc R U P B 1
C17 C 0.5854(4) 1.1728(14) 0.3797(12) 0.117(4) Uani 0.769(12) 1 d D . P A 1
H17A H 0.584492 1.159518 0.323772 0.140 Uiso 0.769(12) 1 calc R U P A 1
H17B H 0.596555 1.267735 0.393515 0.140 Uiso 0.769(12) 1 calc R U P A 1
C18 C 0.6178(3) 1.0675(17) 0.4252(9) 0.094(4) Uani 0.769(12) 1 d D . P A 1
H18A H 0.620443 1.083246 0.481323 0.113 Uiso 0.769(12) 1 calc R U P A 1
H18B H 0.647839 1.078179 0.412392 0.113 Uiso 0.769(12) 1 calc R U P A 1
C19 C 0.5996(4) 0.9191(13) 0.4036(10) 0.112(4) Uani 0.769(12) 1 d D . P A 1
H19A H 0.597546 0.902467 0.347708 0.135 Uiso 0.769(12) 1 calc R U P A 1
H19B H 0.620025 0.848951 0.432576 0.135 Uiso 0.769(12) 1 calc R U P A 1
C24 C 0.26239(19) -0.0786(6) 0.4181(5) 0.092(2) Uani 0.828(12) 1 d D . P B 1
H24A H 0.268714 -0.103453 0.366880 0.110 Uiso 0.828(12) 1 calc R U P B 1
H24B H 0.283832 -0.129359 0.457900 0.110 Uiso 0.828(12) 1 calc R U P B 1
C20 C 0.5532(3) 0.9072(10) 0.4242(6) 0.086(3) Uani 0.769(12) 1 d D . P A 1
H20A H 0.541772 0.811224 0.414750 0.104 Uiso 0.769(12) 1 calc R U P A 1
H20B H 0.555107 0.928575 0.479653 0.104 Uiso 0.769(12) 1 calc R U P A 1
C21 C 0.1886(3) 0.1172(14) 0.3730(7) 0.118(3) Uani 0.828(12) 1 d D . P B 1
H21A H 0.168747 0.166193 0.330206 0.141 Uiso 0.828(12) 1 calc R U P B 1
H21B H 0.179936 0.145935 0.421949 0.141 Uiso 0.828(12) 1 calc R U P B 1
C22 C 0.1816(2) -0.0393(7) 0.3625(5) 0.109(2) Uani 0.828(12) 1 d D . P B 1
H22A H 0.185550 -0.065677 0.310010 0.131 Uiso 0.828(12) 1 calc R U P B 1
H22B H 0.150643 -0.062949 0.366977 0.131 Uiso 0.828(12) 1 calc R U P B 1
C23A C 0.2091(13) -0.103(4) 0.435(5) 0.109(15) Uani 0.172(12) 1 d D . P B 2
H23C H 0.209332 -0.167644 0.391250 0.131 Uiso 0.172(12) 1 calc R U P B 2
H23D H 0.200910 -0.155245 0.477928 0.131 Uiso 0.172(12) 1 calc R U P B 2
C24A C 0.2553(9) -0.038(4) 0.4599(17) 0.089(9) Uani 0.172(12) 1 d D . P B 2
H24C H 0.277592 -0.112053 0.475506 0.107 Uiso 0.172(12) 1 calc R U P B 2
H24D H 0.255200 0.022217 0.505533 0.107 Uiso 0.172(12) 1 calc R U P B 2
C25A C 0.2692(12) 0.049(4) 0.396(2) 0.093(14) Uani 0.172(12) 1 d D . P B 2
H25C H 0.299090 0.090892 0.414367 0.112 Uiso 0.172(12) 1 calc R U P B 2
H25D H 0.270598 -0.009567 0.350442 0.112 Uiso 0.172(12) 1 calc R U P B 2
C21A C 0.1883(11) 0.113(7) 0.351(4) 0.118(3) Uani 0.172(12) 1 d D . P B 2
H21C H 0.184273 0.067179 0.299616 0.141 Uiso 0.172(12) 1 calc R U P B 2
H21D H 0.168391 0.194963 0.345649 0.141 Uiso 0.172(12) 1 calc R U P B 2
C22A C 0.1749(9) 0.012(4) 0.409(2) 0.111(11) Uani 0.172(12) 1 d D . P B 2
H22C H 0.170642 0.064823 0.455204 0.133 Uiso 0.172(12) 1 calc R U P B 2
H22D H 0.145895 -0.031034 0.385970 0.133 Uiso 0.172(12) 1 calc R U P B 2
Cl2 Cl 0.5478(4) 0.5473(11) 0.3083(7) 0.201(4) Uani 0.5 1 d D U P C -1
Cl3 Cl 0.4604(4) 0.5025(10) 0.2138(6) 0.208(4) Uani 0.5 1 d D U P C -1
C26 C 0.5037(6) 0.6271(7) 0.2410(15) 0.109(6) Uani 0.5 1 d D U P C -1
H26A H 0.492032 0.708631 0.265025 0.131 Uiso 0.5 1 calc R U P C -1
H26B H 0.514881 0.658883 0.195004 0.131 Uiso 0.5 1 calc R U P C -1
N2A N 0.5209(5) 1.028(4) 0.392(3) 0.050(7) Uani 0.231(12) 1 d D . P A 2
C20A C 0.5508(10) 0.899(3) 0.384(2) 0.099(11) Uani 0.231(12) 1 d D . P A 2
H20C H 0.540716 0.816713 0.409374 0.119 Uiso 0.231(12) 1 calc R U P A 2
H20D H 0.549517 0.876226 0.328468 0.119 Uiso 0.231(12) 1 calc R U P A 2
C19A C 0.5988(12) 0.940(5) 0.423(3) 0.112(4) Uani 0.231(12) 1 d D . P A 2
H19C H 0.599585 0.950533 0.479014 0.135 Uiso 0.231(12) 1 calc R U P A 2
H19D H 0.619115 0.862505 0.416623 0.135 Uiso 0.231(12) 1 calc R U P A 2
C18A C 0.6177(10) 1.073(6) 0.394(3) 0.115(18) Uani 0.231(12) 1 d D . P A 2
H18C H 0.622806 1.058336 0.341107 0.139 Uiso 0.231(12) 1 calc R U P A 2
H18D H 0.646701 1.095714 0.427904 0.139 Uiso 0.231(12) 1 calc R U P A 2
C17A C 0.5844(13) 1.194(5) 0.395(4) 0.117(4) Uani 0.231(12) 1 d D . P A 2
H17C H 0.582904 1.218800 0.448692 0.140 Uiso 0.231(12) 1 calc R U P A 2
H17D H 0.594475 1.276592 0.369597 0.140 Uiso 0.231(12) 1 calc R U P A 2
C16A C 0.5382(10) 1.149(3) 0.3515(19) 0.103(10) Uani 0.231(12) 1 d D . P A 2
H16C H 0.517151 1.227720 0.348281 0.123 Uiso 0.231(12) 1 calc R U P A 2
H16D H 0.540152 1.121247 0.298186 0.123 Uiso 0.231(12) 1 calc R U P A 2


_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 C1 1.334(3) . ?
N4 C5 1.336(3) . ?
N4 H4 0.8600 . ?
N1 C11 1.342(3) . ?
N1 C15 1.344(4) . ?
N3 C10 1.344(3) . ?
N3 C6 1.348(4) . ?
N5 C1 1.378(4) . ?
N5 C25A 1.435(19) . ?
N5 C21 1.457(7) . ?
N5 C25 1.459(6) . ?
N5 C21A 1.46(2) . ?
C11 C12 1.376(4) . ?
C11 C10 1.483(4) . ?
C1 C2 1.395(4) . ?
N2 C15 1.395(6) . ?
N2 C20 1.481(13) . ?
N2 C16 1.520(13) . ?
C10 C9 1.395(4) . ?
C6 C7 1.384(4) . ?
C6 C5 1.489(4) . ?
C5 C4 1.361(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C15 C14 1.403(4) . ?
C15 N2A 1.410(15) . ?
C4 C3 1.382(4) . ?
C4 H4A 0.9300 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C13 C14 1.364(4) . ?
C13 H13 0.9300 . ?
C9 C8 1.371(4) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C23 C22 1.499(11) . ?
C23 C24 1.507(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 C17 1.514(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C25 C24 1.511(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C17 C18 1.499(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.523(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.502(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.498(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23A C22A 1.49(2) . ?
C23A C24A 1.50(2) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24A C25A 1.50(2) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C21A C22A 1.50(2) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
Cl2 C26 1.749(9) . ?
Cl3 C26 1.743(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N2A C16A 1.48(3) . ?
N2A C20A 1.54(3) . ?
C20A C19A 1.51(2) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C19A C18A 1.50(3) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C18A C17A 1.52(3) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C17A C16A 1.50(2) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?

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
C1 N4 C5 120.3(3) . . ?
C1 N4 H4 119.9 . . ?
C5 N4 H4 119.9 . . ?
C11 N1 C15 118.7(3) . . ?
C10 N3 C6 118.3(3) . . ?
C1 N5 C25A 124.3(16) . . ?
C1 N5 C21 120.0(5) . . ?
C1 N5 C25 119.1(4) . . ?
C21 N5 C25 113.5(6) . . ?
C1 N5 C21A 117(2) . . ?
C25A N5 C21A 117(3) . . ?
N1 C11 C12 122.9(3) . . ?
N1 C11 C10 115.9(3) . . ?
C12 C11 C10 121.2(3) . . ?
N4 C1 N5 117.3(3) . . ?
N4 C1 C2 120.0(3) . . ?
N5 C1 C2 122.7(3) . . ?
C15 N2 C20 118.0(9) . . ?
C15 N2 C16 114.2(9) . . ?
C20 N2 C16 109.5(9) . . ?
N3 C10 C9 122.0(3) . . ?
N3 C10 C11 116.3(3) . . ?
C9 C10 C11 121.7(3) . . ?
N3 C6 C7 122.4(3) . . ?
N3 C6 C5 115.8(3) . . ?
C7 C6 C5 121.7(3) . . ?
N4 C5 C4 122.2(3) . . ?
N4 C5 C6 116.2(3) . . ?
C4 C5 C6 121.6(3) . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N1 C15 N2 114.9(6) . . ?
N1 C15 C14 121.0(3) . . ?
N2 C15 C14 123.9(6) . . ?
N1 C15 N2A 119.9(16) . . ?
C14 C15 N2A 118.3(16) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C22 C23 C24 108.8(8) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C17 C16 N2 107.7(9) . . ?
C17 C16 H16A 110.2 . . ?
N2 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
N2 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N5 C25 C24 111.1(6) . . ?
N5 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C18 C17 C16 112.4(12) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 108.6(9) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 C18 108.2(11) . . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C23 C24 C25 110.9(8) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
N2 C20 C19 109.3(10) . . ?
N2 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
N5 C21 C22 112.2(9) . . ?
N5 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N5 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.2(8) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22A C23A C24A 109(2) . . ?
C22A C23A H23C 109.9 . . ?
C24A C23A H23C 109.9 . . ?
C22A C23A H23D 109.9 . . ?
C24A C23A H23D 109.9 . . ?
H23C C23A H23D 108.3 . . ?
C23A C24A C25A 112(3) . . ?
C23A C24A H24C 109.1 . . ?
C25A C24A H24C 109.1 . . ?
C23A C24A H24D 109.1 . . ?
C25A C24A H24D 109.1 . . ?
H24C C24A H24D 107.9 . . ?
N5 C25A C24A 107.6(19) . . ?
N5 C25A H25C 110.2 . . ?
C24A C25A H25C 110.2 . . ?
N5 C25A H25D 110.2 . . ?
C24A C25A H25D 110.2 . . ?
H25C C25A H25D 108.5 . . ?
N5 C21A C22A 112(2) . . ?
N5 C21A H21C 109.3 . . ?
C22A C21A H21C 109.3 . . ?
N5 C21A H21D 109.3 . . ?
C22A C21A H21D 109.3 . . ?
H21C C21A H21D 107.9 . . ?
C23A C22A C21A 114(3) . . ?
C23A C22A H22C 108.8 . . ?
C21A C22A H22C 108.8 . . ?
C23A C22A H22D 108.8 . . ?
C21A C22A H22D 108.8 . . ?
H22C C22A H22D 107.7 . . ?
Cl3 C26 Cl2 108.2(6) . . ?
Cl3 C26 H26A 110.1 . . ?
Cl2 C26 H26A 110.1 . . ?
Cl3 C26 H26B 110.1 . . ?
Cl2 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C15 N2A C16A 120(3) . . ?
C15 N2A C20A 108(2) . . ?
C16A N2A C20A 108(2) . . ?
C19A C20A N2A 106(2) . . ?
C19A C20A H20C 110.6 . . ?
N2A C20A H20C 110.6 . . ?
C19A C20A H20D 110.6 . . ?
N2A C20A H20D 110.6 . . ?
H20C C20A H20D 108.8 . . ?
C18A C19A C20A 117(3) . . ?
C18A C19A H19C 108.1 . . ?
C20A C19A H19C 108.1 . . ?
C18A C19A H19D 108.1 . . ?
C20A C19A H19D 108.1 . . ?
H19C C19A H19D 107.3 . . ?
C19A C18A C17A 110(2) . . ?
C19A C18A H18C 109.7 . . ?
C17A C18A H18C 109.7 . . ?
C19A C18A H18D 109.7 . . ?
C17A C18A H18D 109.7 . . ?
H18C C18A H18D 108.2 . . ?
C16A C17A C18A 109(3) . . ?
C16A C17A H17C 109.9 . . ?
C18A C17A H17C 109.9 . . ?
C16A C17A H17D 109.9 . . ?
C18A C17A H17D 109.9 . . ?
H17C C17A H17D 108.3 . . ?
N2A C16A C17A 111(3) . . ?
N2A C16A H16C 109.5 . . ?
C17A C16A H16C 109.5 . . ?
N2A C16A H16D 109.5 . . ?
C17A C16A H16D 109.5 . . ?
H16C C16A H16D 108.1 . . ?

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
C15 N1 C11 C12 0.5(5) . . . . ?
C15 N1 C11 C10 -177.5(3) . . . . ?
C5 N4 C1 N5 179.7(3) . . . . ?
C5 N4 C1 C2 0.8(4) . . . . ?
C25A N5 C1 N4 -14(2) . . . . ?
C21 N5 C1 N4 165.1(7) . . . . ?
C25 N5 C1 N4 17.1(6) . . . . ?
C21A N5 C1 N4 -178(4) . . . . ?
C25A N5 C1 C2 165(2) . . . . ?
C21 N5 C1 C2 -16.0(8) . . . . ?
C25 N5 C1 C2 -164.0(5) . . . . ?
C21A N5 C1 C2 1(4) . . . . ?
C6 N3 C10 C9 -0.3(5) . . . . ?
C6 N3 C10 C11 -178.2(3) . . . . ?
N1 C11 C10 N3 -170.9(3) . . . . ?
C12 C11 C10 N3 11.0(4) . . . . ?
N1 C11 C10 C9 11.2(5) . . . . ?
C12 C11 C10 C9 -166.8(3) . . . . ?
C10 N3 C6 C7 1.6(5) . . . . ?
C10 N3 C6 C5 -179.5(3) . . . . ?
C1 N4 C5 C4 -0.6(5) . . . . ?
C1 N4 C5 C6 179.5(3) . . . . ?
N3 C6 C5 N4 179.0(3) . . . . ?
C7 C6 C5 N4 -2.1(5) . . . . ?
N3 C6 C5 C4 -0.9(4) . . . . ?
C7 C6 C5 C4 178.0(3) . . . . ?
N1 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 177.2(3) . . . . ?
C11 N1 C15 N2 -175.4(8) . . . . ?
C11 N1 C15 C14 -0.1(5) . . . . ?
C11 N1 C15 N2A 169(2) . . . . ?
C20 N2 C15 N1 -25.1(16) . . . . ?
C16 N2 C15 N1 -155.9(9) . . . . ?
C20 N2 C15 C14 159.7(9) . . . . ?
C16 N2 C15 C14 29.0(16) . . . . ?
N4 C5 C4 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 179.8(3) . . . . ?
N4 C1 C2 C3 -0.4(5) . . . . ?
N5 C1 C2 C3 -179.3(3) . . . . ?
N3 C6 C7 C8 -1.9(6) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
N3 C10 C9 C8 -0.7(5) . . . . ?
C11 C10 C9 C8 177.0(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
N1 C15 C14 C13 -0.1(5) . . . . ?
N2 C15 C14 C13 174.8(9) . . . . ?
N2A C15 C14 C13 -170(2) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C10 C9 C8 C7 0.4(6) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C15 N2 C16 C17 -165.8(11) . . . . ?
C20 N2 C16 C17 59.3(17) . . . . ?
C1 N5 C25 C24 -156.3(6) . . . . ?
C21 N5 C25 C24 53.8(12) . . . . ?
N2 C16 C17 C18 -57.4(18) . . . . ?
C16 C17 C18 C19 58.2(19) . . . . ?
C17 C18 C19 C20 -59.5(19) . . . . ?
C22 C23 C24 C25 57.0(16) . . . . ?
N5 C25 C24 C23 -56.5(14) . . . . ?
C15 N2 C20 C19 162.9(10) . . . . ?
C16 N2 C20 C19 -64.2(17) . . . . ?
C18 C19 C20 N2 63.7(17) . . . . ?
C1 N5 C21 C22 158.2(6) . . . . ?
C25 N5 C21 C22 -52.2(12) . . . . ?
N5 C21 C22 C23 53.3(14) . . . . ?
C24 C23 C22 C21 -55.5(16) . . . . ?
C22A C23A C24A C25A -58(5) . . . . ?
C1 N5 C25A C24A 140(3) . . . . ?
C21A N5 C25A C24A -56(5) . . . . ?
C23A C24A C25A N5 59(4) . . . . ?
C1 N5 C21A C22A -145(4) . . . . ?
C25A N5 C21A C22A 50(7) . . . . ?
C24A C23A C22A C21A 51(5) . . . . ?
N5 C21A C22A C23A -47(7) . . . . ?
N1 C15 N2A C16A 155(2) . . . . ?
C14 C15 N2A C16A -35(4) . . . . ?
N1 C15 N2A C20A 31(4) . . . . ?
C14 C15 N2A C20A -159.0(18) . . . . ?
C15 N2A C20A C19A -169(3) . . . . ?
C16A N2A C20A C19A 60(4) . . . . ?
N2A C20A C19A C18A -55(5) . . . . ?
C20A C19A C18A C17A 52(6) . . . . ?
C19A C18A C17A C16A -52(6) . . . . ?
C15 N2A C16A C17A 168(3) . . . . ?
C20A N2A C16A C17A -68(4) . . . . ?
C18A C17A C16A N2A 63(5) . . . . ?

_refine_diff_density_max         0.129
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.032



