# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_SJA02qau
_database_code_depnum_ccdc_archive 'CCDC 2265862'
loop_
_audit_author_name
_audit_author_address
'Muhammad Ashfaq'
;University of Sargodha
Pakistan
;
_audit_update_record             
;
2023-05-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
[3,5-bis(1-benzylpyridin-1-ium-3-yl)-2,6-dioxo-4-(λ²-chloranidyl)-3,5,11
λ⁴-triaza-4-zincatricyclo[5.3.1.0⁴,¹¹]undeca-1(11),7,9-trien-4-yl]-
λ²-chloranide hydrate

or

[1-benzyl-3-{6-[(1-benzylpyridin-1-ium-3-yl)carbamoyl]pyridine-2-amido}pyridin
-1-ium]  zinc(ii) dichloride hydrate
;
_chemical_formula_moiety         '2(C31 H25 Cl2 N5 O2 Zn), H2 O'
_chemical_formula_sum            'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_iupac          'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_weight         1289.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.1405(14)
_cell_length_b                   13.016(2)
_cell_length_c                   13.591(3)
_cell_angle_alpha                107.064(5)
_cell_angle_beta                 101.287(5)
_cell_angle_gamma                99.980(6)
_cell_volume                     1469.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5313
_cell_measurement_theta_min      2.478
_cell_measurement_theta_max      27.611
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_T_max  0.7456
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.874
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.67
_diffrn_reflns_number            15334
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_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_theta_min         2.478
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_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 >
σ(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.
;
_reflns_number_total             6557
_reflns_number_gt                3603
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_number_reflns         6557
_refine_ls_number_parameters     320
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;

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
Zn1 Zn 0.21163(5) 0.18727(4) 0.29936(4) 0.03773(18) Uani 1 1 d . . . . .
Cl1 Cl 0.35119(13) 0.35501(9) 0.42240(9) 0.0489(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08096(13) 0.06326(10) 0.36204(9) 0.0484(3) Uani 1 1 d . . . . .
O1 O -0.1120(4) 0.2446(3) 0.0627(3) 0.0584(9) Uani 1 1 d . . . . .
O2 O 0.4969(5) -0.0052(4) 0.1595(3) 0.0860(13) Uani 1 1 d . . . . .
N1 N 0.0133(4) 0.2419(3) 0.2283(3) 0.0386(9) Uani 1 1 d . . . . .
N2 N 0.2016(4) 0.1364(3) 0.1413(3) 0.0396(9) Uani 1 1 d . . . . .
N3 N 0.4108(4) 0.1113(3) 0.2885(3) 0.0406(9) Uani 1 1 d . . . . .
N4 N 0.5820(4) 0.1449(3) 0.5634(3) 0.0391(9) Uani 1 1 d . . . . .
N5 N -0.2763(5) 0.3920(3) 0.3074(4) 0.0560(11) Uani 1 1 d . . . . .
C1 C -0.0146(5) 0.2207(4) 0.1233(4) 0.0422(11) Uani 1 1 d . . . . .
C2 C 0.0922(5) 0.1564(4) 0.0735(3) 0.0410(11) Uani 1 1 d . . . . .
C3 C 0.0764(5) 0.1176(4) -0.0345(4) 0.0493(12) Uani 1 1 d . . . . .
H3 H 0.001468 0.133199 -0.081071 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1742(6) 0.0546(4) -0.0730(4) 0.0538(13) Uani 1 1 d . . . . .
H4 H 0.165560 0.027760 -0.145854 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2837(6) 0.0324(4) -0.0027(4) 0.0579(14) Uani 1 1 d . . . . .
H5 H 0.347386 -0.011942 -0.027676 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2982(5) 0.0764(4) 0.1052(3) 0.0453(11) Uani 1 1 d . . . . .
C7 C 0.4144(5) 0.0575(4) 0.1884(4) 0.0491(12) Uani 1 1 d . . . . .
C8 C 0.5174(5) 0.1075(3) 0.3740(3) 0.0370(10) Uani 1 1 d . . . . .
C9 C 0.6596(5) 0.0787(4) 0.3751(4) 0.0442(11) Uani 1 1 d . . . . .
H9 H 0.690360 0.058245 0.312270 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7533(5) 0.0807(4) 0.4691(4) 0.0505(12) Uani 1 1 d . . . . .
H10 H 0.845172 0.059462 0.468316 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7140(5) 0.1130(4) 0.5620(4) 0.0468(11) Uani 1 1 d . . . . .
H11 H 0.777510 0.113091 0.624552 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4856(5) 0.1421(3) 0.4733(3) 0.0387(10) Uani 1 1 d . . . . .
H12 H 0.394715 0.163982 0.477406 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5452(5) 0.1886(4) 0.6676(3) 0.0469(12) Uani 1 1 d . . . . .
H13A H 0.439718 0.195528 0.654384 0.056 Uiso 1 1 calc R U . A 1
H13B H 0.552720 0.135718 0.704741 0.056 Uiso 1 1 calc R U . A 1
C14A C 0.6489(11) 0.2982(7) 0.7372(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
C15A C 0.6707(13) 0.3850(9) 0.6973(5) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H15A H 0.627776 0.372720 0.625641 0.072 Uiso 0.563(5) 1 calc R U P B 1
C16A C 0.7565(10) 0.4899(7) 0.7644(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H16A H 0.771133 0.547954 0.737674 0.072 Uiso 0.563(5) 1 calc R U P B 1
C17A C 0.8206(8) 0.5082(5) 0.8715(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H17A H 0.878110 0.578467 0.916381 0.072 Uiso 0.563(5) 1 calc R U P B 1
C18A C 0.7988(9) 0.4215(5) 0.9114(5) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H18A H 0.841731 0.433747 0.983056 0.072 Uiso 0.563(5) 1 calc R U P B 1
C19A C 0.7130(9) 0.3165(5) 0.8443(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H19A H 0.698375 0.258512 0.871025 0.072 Uiso 0.563(5) 1 calc R U P B 1
C14B C 0.6588(13) 0.2970(9) 0.7323(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
C15B C 0.6706(14) 0.3876(12) 0.6973(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H15B H 0.600811 0.384219 0.635972 0.072 Uiso 0.437(5) 1 calc R U P B 2
C16B C 0.7868(14) 0.4834(9) 0.7541(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H16B H 0.794750 0.543988 0.730748 0.072 Uiso 0.437(5) 1 calc R U P B 2
C17B C 0.8912(11) 0.4885(7) 0.8458(7) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H17B H 0.968969 0.552540 0.883827 0.072 Uiso 0.437(5) 1 calc R U P B 2
C18B C 0.8794(11) 0.3979(7) 0.8808(6) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H18B H 0.949249 0.401324 0.942133 0.072 Uiso 0.437(5) 1 calc R U P B 2
C19B C 0.7632(12) 0.3022(6) 0.8240(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H19B H 0.755312 0.241555 0.847358 0.072 Uiso 0.437(5) 1 calc R U P B 2
C20 C -0.0771(5) 0.2964(3) 0.2857(4) 0.0400(10) Uani 1 1 d . . . . .
C21 C -0.0516(5) 0.3092(4) 0.3944(4) 0.0429(11) Uani 1 1 d . . . . .
H21 H 0.025740 0.282050 0.425890 0.052 Uiso 1 1 calc R U . . .
C22 C -0.1389(5) 0.3614(4) 0.4552(4) 0.0499(12) Uani 1 1 d . . . . .
H22 H -0.121317 0.368461 0.526945 0.060 Uiso 1 1 calc R U . . .
C23 C -0.2521(6) 0.4030(4) 0.4096(4) 0.0552(13) Uani 1 1 d . . . . .
H23 H -0.311322 0.438508 0.450164 0.066 Uiso 1 1 calc R U . . .
C24 C -0.1924(6) 0.3416(4) 0.2451(4) 0.0544(13) Uani 1 1 d . . . . .
H24 H -0.212215 0.337220 0.174038 0.065 Uiso 1 1 calc R U . . .
C25 C -0.3931(6) 0.4426(5) 0.2585(5) 0.0720(17) Uani 1 1 d . . . . .
H25A H -0.452421 0.390576 0.189067 0.086 Uiso 1 1 calc R U . B 1
H25B H -0.463443 0.457037 0.303001 0.086 Uiso 1 1 calc R U . B 1
C26A C -0.3208(12) 0.5464(8) 0.2466(9) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
C27A C -0.2227(14) 0.6327(11) 0.3343(7) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H27A H -0.197513 0.623163 0.400192 0.093 Uiso 0.563(5) 1 calc R U P B 1
C28A C -0.1624(12) 0.7332(9) 0.3235(6) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H28A H -0.096746 0.790942 0.382166 0.093 Uiso 0.563(5) 1 calc R U P B 1
C29A C -0.2001(9) 0.7475(6) 0.2250(8) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H29A H -0.159696 0.814749 0.217795 0.093 Uiso 0.563(5) 1 calc R U P B 1
C30A C -0.2982(10) 0.6612(7) 0.1373(6) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H30A H -0.323414 0.670777 0.071449 0.093 Uiso 0.563(5) 1 calc R U P B 1
C31A C -0.3586(9) 0.5607(7) 0.1481(7) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H31A H -0.424184 0.502997 0.089474 0.093 Uiso 0.563(5) 1 calc R U P B 1
C26B C -0.3085(13) 0.5538(10) 0.2457(10) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
C27B C -0.2452(15) 0.6473(13) 0.3365(8) 0.057(4) Uani 0.437(5) 1 d G . P B 2
H27B H -0.258660 0.645383 0.402104 0.068 Uiso 0.437(5) 1 calc R U P B 2
C28B C -0.1617(13) 0.7435(11) 0.3293(7) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H28B H -0.119345 0.806054 0.390017 0.093 Uiso 0.437(5) 1 calc R U P B 2
C29B C -0.1416(12) 0.7464(8) 0.2313(9) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H29B H -0.085746 0.810770 0.226421 0.093 Uiso 0.437(5) 1 calc R U P B 2
C30B C -0.2049(13) 0.6529(9) 0.1405(7) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H30B H -0.191461 0.654814 0.074911 0.093 Uiso 0.437(5) 1 calc R U P B 2
C31B C -0.2884(12) 0.5567(8) 0.1477(8) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H31B H -0.330776 0.494141 0.086996 0.093 Uiso 0.437(5) 1 calc R U P B 2
O3 O 0.5609(9) 0.2288(7) 0.0157(8) 0.086(3) Uani 0.5 1 d D . P . .
H3A H 0.652(4) 0.246(10) 0.019(11) 0.130 Uiso 0.5 1 d D U P . .
H3B H 0.531(13) 0.166(5) -0.027(9) 0.130 Uiso 0.5 1 d D U P . .


_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
Zn1 N2 2.033(3) . ?
Zn1 N1 2.211(3) . ?
Zn1 N3 2.226(3) . ?
Zn1 Cl1 2.2907(12) . ?
Zn1 Cl2 2.3009(12) . ?
O1 C1 1.236(5) . ?
O2 C7 1.237(5) . ?
N1 C1 1.335(5) . ?
N1 C20 1.388(5) . ?
N2 C2 1.336(5) . ?
N2 C6 1.347(5) . ?
N3 C7 1.344(5) . ?
N3 C8 1.382(5) . ?
N4 C11 1.344(5) . ?
N4 C12 1.348(5) . ?
N4 C13 1.490(5) . ?
N5 C23 1.322(6) . ?
N5 C24 1.355(6) . ?
N5 C25 1.497(6) . ?
C1 C2 1.523(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(6) . ?
C8 C12 1.397(6) . ?
C8 C9 1.412(6) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14A 1.489(8) . ?
C13 C14B 1.500(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20 C24 1.393(6) . ?
C20 C21 1.403(6) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26A 1.466(10) . ?
C25 C26B 1.592(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9300 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9300 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9300 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9300 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
O3 H3A 0.817(10) . ?
O3 H3B 0.818(10) . ?

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
N2 Zn1 N1 76.43(13) . . ?
N2 Zn1 N3 75.80(13) . . ?
N1 Zn1 N3 152.16(13) . . ?
N2 Zn1 Cl1 125.54(10) . . ?
N1 Zn1 Cl1 98.42(10) . . ?
N3 Zn1 Cl1 96.01(10) . . ?
N2 Zn1 Cl2 117.44(11) . . ?
N1 Zn1 Cl2 98.17(10) . . ?
N3 Zn1 Cl2 96.28(10) . . ?
Cl1 Zn1 Cl2 116.96(5) . . ?
C1 N1 C20 120.4(4) . . ?
C1 N1 Zn1 115.2(3) . . ?
C20 N1 Zn1 124.4(3) . . ?
C2 N2 C6 120.8(4) . . ?
C2 N2 Zn1 119.4(3) . . ?
C6 N2 Zn1 119.6(3) . . ?
C7 N3 C8 119.8(3) . . ?
C7 N3 Zn1 114.5(3) . . ?
C8 N3 Zn1 125.4(3) . . ?
C11 N4 C12 121.4(4) . . ?
C11 N4 C13 119.0(4) . . ?
C12 N4 C13 119.5(4) . . ?
C23 N5 C24 122.5(4) . . ?
C23 N5 C25 119.8(4) . . ?
C24 N5 C25 117.6(4) . . ?
O1 C1 N1 130.1(4) . . ?
O1 C1 C2 117.0(4) . . ?
N1 C1 C2 112.9(4) . . ?
N2 C2 C3 121.0(4) . . ?
N2 C2 C1 116.0(4) . . ?
C3 C2 C1 123.0(4) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 120.5(4) . . ?
N2 C6 C7 116.0(4) . . ?
C5 C6 C7 123.4(4) . . ?
O2 C7 N3 128.0(4) . . ?
O2 C7 C6 118.9(4) . . ?
N3 C7 C6 113.1(4) . . ?
N3 C8 C12 116.4(4) . . ?
N3 C8 C9 128.2(4) . . ?
C12 C8 C9 115.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N4 C11 C10 119.3(4) . . ?
N4 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C8 122.3(4) . . ?
N4 C12 H12 118.8 . . ?
C8 C12 H12 118.8 . . ?
C14A C13 N4 113.1(5) . . ?
N4 C13 C14B 108.6(6) . . ?
C14A C13 H13A 109.0 . . ?
N4 C13 H13A 109.0 . . ?
C14A C13 H13B 109.0 . . ?
N4 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C13 119.8(6) . . ?
C19A C14A C13 120.0(6) . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C13 121.5(8) . . ?
C19B C14B C13 118.2(8) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
N1 C20 C24 125.6(4) . . ?
N1 C20 C21 118.5(4) . . ?
C24 C20 C21 115.9(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N5 C23 C22 119.5(4) . . ?
N5 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N5 C24 C20 121.2(5) . . ?
N5 C24 H24 119.4 . . ?
C20 C24 H24 119.4 . . ?
C26A C25 N5 111.8(6) . . ?
N5 C25 C26B 109.7(6) . . ?
C26A C25 H25A 109.3 . . ?
N5 C25 H25A 109.3 . . ?
C26A C25 H25B 109.3 . . ?
N5 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A C25 120.5(8) . . ?
C31A C26A C25 119.4(8) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C25 118.5(8) . . ?
C31B C26B C25 121.3(8) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
H3A O3 H3B 104(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
C20 N1 C1 O1 2.0(7) . . . . ?
Zn1 N1 C1 O1 -176.9(4) . . . . ?
C20 N1 C1 C2 -177.7(4) . . . . ?
Zn1 N1 C1 C2 3.5(5) . . . . ?
C6 N2 C2 C3 -0.9(7) . . . . ?
Zn1 N2 C2 C3 -176.2(3) . . . . ?
C6 N2 C2 C1 177.3(4) . . . . ?
Zn1 N2 C2 C1 2.0(5) . . . . ?
O1 C1 C2 N2 176.7(4) . . . . ?
N1 C1 C2 N2 -3.6(6) . . . . ?
O1 C1 C2 C3 -5.2(7) . . . . ?
N1 C1 C2 C3 174.5(4) . . . . ?
N2 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C2 N2 C6 C5 -1.4(7) . . . . ?
Zn1 N2 C6 C5 173.9(4) . . . . ?
C2 N2 C6 C7 -178.8(4) . . . . ?
Zn1 N2 C6 C7 -3.6(6) . . . . ?
C4 C5 C6 N2 3.0(8) . . . . ?
C4 C5 C6 C7 -179.7(5) . . . . ?
C8 N3 C7 O2 6.0(8) . . . . ?
Zn1 N3 C7 O2 -168.3(5) . . . . ?
C8 N3 C7 C6 -176.0(4) . . . . ?
Zn1 N3 C7 C6 9.7(5) . . . . ?
N2 C6 C7 O2 173.6(5) . . . . ?
C5 C6 C7 O2 -3.8(8) . . . . ?
N2 C6 C7 N3 -4.6(6) . . . . ?
C5 C6 C7 N3 178.0(5) . . . . ?
C7 N3 C8 C12 -165.4(4) . . . . ?
Zn1 N3 C8 C12 8.3(5) . . . . ?
C7 N3 C8 C9 18.4(7) . . . . ?
Zn1 N3 C8 C9 -167.9(3) . . . . ?
N3 C8 C9 C10 179.2(4) . . . . ?
C12 C8 C9 C10 3.0(6) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C12 N4 C11 C10 2.2(7) . . . . ?
C13 N4 C11 C10 -175.4(4) . . . . ?
C9 C10 C11 N4 -0.8(7) . . . . ?
C11 N4 C12 C8 -0.9(6) . . . . ?
C13 N4 C12 C8 176.7(4) . . . . ?
N3 C8 C12 N4 -178.4(4) . . . . ?
C9 C8 C12 N4 -1.7(6) . . . . ?
C11 N4 C13 C14A 68.6(7) . . . . ?
C12 N4 C13 C14A -108.9(6) . . . . ?
C11 N4 C13 C14B 67.0(7) . . . . ?
C12 N4 C13 C14B -110.6(7) . . . . ?
N4 C13 C14A C15A 51.9(6) . . . . ?
N4 C13 C14A C19A -133.7(6) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C13 C14A C15A C16A 174.4(8) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C13 C14A C19A C18A -174.4(8) . . . . ?
N4 C13 C14B C15B 61.5(7) . . . . ?
N4 C13 C14B C19B -112.5(7) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13 C14B C15B C16B -173.9(10) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13 C14B C19B C18B 174.1(10) . . . . ?
C1 N1 C20 C24 -5.7(7) . . . . ?
Zn1 N1 C20 C24 173.1(4) . . . . ?
C1 N1 C20 C21 175.0(4) . . . . ?
Zn1 N1 C20 C21 -6.2(6) . . . . ?
N1 C20 C21 C22 -179.2(4) . . . . ?
C24 C20 C21 C22 1.5(7) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C24 N5 C23 C22 -0.5(8) . . . . ?
C25 N5 C23 C22 -176.5(5) . . . . ?
C21 C22 C23 N5 0.2(7) . . . . ?
C23 N5 C24 C20 1.3(8) . . . . ?
C25 N5 C24 C20 177.4(5) . . . . ?
N1 C20 C24 N5 179.0(4) . . . . ?
C21 C20 C24 N5 -1.7(7) . . . . ?
C23 N5 C25 C26A 101.5(7) . . . . ?
C24 N5 C25 C26A -74.7(8) . . . . ?
C23 N5 C25 C26B 102.4(7) . . . . ?
C24 N5 C25 C26B -73.8(8) . . . . ?
N5 C25 C26A C27A -55.6(7) . . . . ?
N5 C25 C26A C31A 128.4(6) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C25 C26A C27A C28A -176.0(7) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C25 C26A C31A C30A 176.0(7) . . . . ?
N5 C25 C26B C27B -73.8(6) . . . . ?
N5 C25 C26B C31B 101.9(7) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
C25 C26B C27B C28B 175.7(8) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
C25 C26B C31B C30B -175.6(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O2 0.93 2.53 3.188(6) 127.8 2_655 yes
C9 H9 O2 0.93 2.27 2.800(6) 115.3 . yes
C10 H10 Cl2 0.93 2.82 3.590(5) 140.8 1_655 yes
C11 H11 Cl2 0.93 2.86 3.459(5) 123.6 2_656 yes
C12 H12 Cl1 0.93 2.87 3.411(4) 118.7 . yes
C12 H12 Cl2 0.93 2.85 3.550(5) 132.8 . yes
C21 H21 Cl1 0.93 2.98 3.551(5) 121.5 . yes
C21 H21 Cl2 0.93 2.89 3.555(4) 129.8 . yes
C23 H23 Cl1 0.93 2.87 3.679(5) 146.8 2_566 yes
C24 H24 O1 0.93 2.11 2.735(6) 123.8 . yes
C24 H24 O3 0.93 2.53 3.221(11) 131.8 1_455 yes
C25 H25B^a Cl1 0.97 2.97 3.785(6) 142.2 1_455 yes
O3 H3A O1 0.817(10) 2.12(6) 2.890(9) 156(15) 1_655 yes
O3 H3B O2 0.818(10) 2.26(4) 3.054(9) 166(12) 2_655 yes

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_plbcdqau
_database_code_depnum_ccdc_archive 'CCDC 2265863'
loop_
_audit_author_name
_audit_author_address
'Muhammad Ashfaq'
;University of Sargodha
Pakistan
;
_audit_update_record             
;
2023-05-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
2-Amino-1-benzylpyridin-1-ium chloride
;
_chemical_formula_moiety         'C33 H28 Cd Cl N5 O4, C2 H3 N'
_chemical_formula_sum            'C35 H31 Cd Cl N6 O4'
_chemical_formula_iupac          'C35 H31 Cd Cl N6 O4'
_chemical_formula_weight         747.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5644(14)
_cell_length_b                   9.4204(9)
_cell_length_c                   26.700(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.262(4)
_cell_angle_gamma                90
_cell_volume                     3397.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5313
_cell_measurement_theta_min      2.294
_cell_measurement_theta_max      27.000
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_T_max  0.7456
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.874
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.66
_diffrn_reflns_number            18149
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         27.649
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_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 >
σ(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.
;
_reflns_number_total             7880
_reflns_number_gt                5313
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         7880
_refine_ls_number_parameters     455
_refine_ls_number_restraints     186
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.0720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;

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
Cd1 Cd 0.75066(2) 0.47394(3) 0.07120(2) 0.03587(11) Uani 1 1 d . . . . .
Cl1 Cl 0.71206(10) 0.61731(13) 0.14585(4) 0.0578(3) Uani 1 1 d . . . . .
N1 N 0.7206(2) 0.6459(4) 0.00690(12) 0.0368(8) Uani 1 1 d . . . . .
N2 N 0.6347(2) 0.3883(4) 0.01170(12) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.6988(2) 0.2436(4) 0.09518(12) 0.0388(8) Uani 1 1 d . . . . .
N4 N 0.7879(3) 1.0153(4) -0.01876(14) 0.0456(9) Uani 1 1 d . . . . .
N5 N 0.8409(3) 0.2053(4) 0.21554(12) 0.0423(9) Uani 1 1 d . . . . .
O1 O 0.6444(3) 0.6724(4) -0.07380(12) 0.0751(11) Uani 1 1 d . . . . .
O2 O 0.5934(3) 0.0581(4) 0.06898(14) 0.0731(11) Uani 1 1 d . . . . .
O3 O 0.9150(3) 0.4578(4) 0.09954(13) 0.0679(10) Uani 1 1 d . . . . .
O4 O 0.8890(3) 0.3676(4) 0.02540(13) 0.0681(10) Uani 1 1 d . . . . .
C1 C 0.6621(3) 0.6066(5) -0.03377(16) 0.0455(11) Uani 1 1 d . . . . .
C2 C 0.6108(3) 0.4650(5) -0.02935(15) 0.0399(10) Uani 1 1 d . . . . .
C3 C 0.5401(3) 0.4173(5) -0.06647(16) 0.0493(11) Uani 1 1 d . . . . .
H3 H 0.523667 0.471165 -0.095212 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4945(3) 0.2882(5) -0.05991(17) 0.0522(12) Uani 1 1 d . . . . .
H4 H 0.446278 0.254765 -0.084031 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5211(3) 0.2098(5) -0.01754(17) 0.0470(11) Uani 1 1 d . . . . .
H5 H 0.491352 0.122524 -0.012698 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5929(3) 0.2620(4) 0.01796(15) 0.0376(10) Uani 1 1 d . . . . .
C7 C 0.6296(3) 0.1777(5) 0.06434(16) 0.0447(11) Uani 1 1 d . . . . .
C8 C 0.7661(3) 0.7763(4) 0.00902(15) 0.0384(10) Uani 1 1 d . . . . .
C9 C 0.8441(3) 0.8023(5) 0.04603(15) 0.0457(11) Uani 1 1 d . . . . .
H9 H 0.864272 0.730896 0.068779 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8914(4) 0.9318(5) 0.04928(18) 0.0562(13) Uani 1 1 d . . . . .
H10 H 0.943105 0.946937 0.074086 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8631(4) 1.0377(5) 0.01641(18) 0.0552(13) Uani 1 1 d . . . . .
H11 H 0.895547 1.124704 0.018380 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7386(3) 0.8901(5) -0.02268(16) 0.0437(11) Uani 1 1 d . . . . .
H12 H 0.685395 0.879907 -0.046953 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7609(4) 1.1289(5) -0.05582(18) 0.0558(13) Uani 1 1 d . . . . .
H13A H 0.763085 1.219867 -0.038709 0.067 Uiso 1 1 calc R U . . .
H13B H 0.693675 1.113720 -0.070503 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8295(3) 1.1328(5) -0.09708(16) 0.0433(10) Uani 1 1 d . . . . .
C15 C 0.8371(4) 1.0210(5) -0.1291(2) 0.0597(13) Uani 1 1 d . . . . .
H15 H 0.800162 0.939311 -0.125052 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8990(5) 1.0280(7) -0.1673(2) 0.0766(17) Uani 1 1 d . . . . .
H16 H 0.904950 0.950927 -0.188632 0.092 Uiso 1 1 calc R U . . .
C17 C 0.9514(4) 1.1498(8) -0.1734(2) 0.0782(19) Uani 1 1 d . . . . .
H17 H 0.991620 1.156160 -0.199708 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9458(4) 1.2616(7) -0.1417(2) 0.0735(17) Uani 1 1 d . . . . .
H18 H 0.983082 1.342965 -0.145893 0.088 Uiso 1 1 calc R U . . .
C19 C 0.8846(4) 1.2540(5) -0.10336(18) 0.0571(13) Uani 1 1 d . . . . .
H19 H 0.880329 1.330471 -0.081647 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7430(3) 0.1727(5) 0.13651(15) 0.0386(10) Uani 1 1 d . . . . .
C21 C 0.7485(3) 0.0252(5) 0.14542(18) 0.0453(11) Uani 1 1 d . . . . .
H21 H 0.717283 -0.037418 0.122127 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7999(3) -0.0266(5) 0.18854(18) 0.0482(11) Uani 1 1 d . . . . .
H22 H 0.803736 -0.124080 0.193827 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8452(3) 0.0633(5) 0.22361(18) 0.0509(12) Uani 1 1 d . . . . .
H23 H 0.878680 0.027377 0.252824 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7917(3) 0.2593(5) 0.17371(15) 0.0415(10) Uani 1 1 d . . . . .
H24 H 0.789863 0.357200 0.169361 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8921(4) 0.3032(5) 0.25280(15) 0.0551(13) Uani 1 1 d . . . . .
H25A H 0.873238 0.280541 0.286065 0.066 Uiso 1 1 calc R U . A 1
H25B H 0.871465 0.399878 0.244975 0.066 Uiso 1 1 calc R U . A 1
C26A C 1.0042(7) 0.292(3) 0.2528(9) 0.061(5) Uani 0.584(12) 1 d G U P B 1
C27A C 1.0415(11) 0.361(3) 0.2126(8) 0.086(5) Uani 0.584(12) 1 d G U P B 1
H27A H 0.998478 0.404143 0.187973 0.103 Uiso 0.584(12) 1 calc R U P B 1
C28A C 1.1431(12) 0.366(2) 0.2092(6) 0.111(5) Uani 0.584(12) 1 d G U P B 1
H28A H 1.168020 0.412622 0.182280 0.133 Uiso 0.584(12) 1 calc R U P B 1
C29A C 1.2073(7) 0.3023(18) 0.2460(5) 0.109(6) Uani 0.584(12) 1 d G U P B 1
H29A H 1.275294 0.305707 0.243688 0.131 Uiso 0.584(12) 1 calc R U P B 1
C30A C 1.1700(9) 0.2332(18) 0.2862(5) 0.094(5) Uani 0.584(12) 1 d G U P B 1
H30A H 1.213028 0.190311 0.310788 0.112 Uiso 0.584(12) 1 calc R U P B 1
C31A C 1.0684(10) 0.228(2) 0.2896(6) 0.080(4) Uani 0.584(12) 1 d G U P B 1
H31A H 1.043486 0.181829 0.316482 0.096 Uiso 0.584(12) 1 calc R U P B 1
C26B C 0.9994(9) 0.297(4) 0.2546(12) 0.059(7) Uani 0.416(12) 1 d G U P B 2
C27B C 1.0608(14) 0.358(3) 0.2217(10) 0.072(5) Uani 0.416(12) 1 d G U P B 2
H27B H 1.033961 0.414256 0.195333 0.086 Uiso 0.416(12) 1 calc R U P B 2
C28B C 1.1623(13) 0.334(3) 0.2281(7) 0.092(6) Uani 0.416(12) 1 d G U P B 2
H28B H 1.203399 0.374730 0.206078 0.110 Uiso 0.416(12) 1 calc R U P B 2
C29B C 1.2024(9) 0.249(2) 0.2675(7) 0.092(7) Uani 0.416(12) 1 d G U P B 2
H29B H 1.270320 0.233561 0.271832 0.110 Uiso 0.416(12) 1 calc R U P B 2
C30B C 1.1410(13) 0.189(2) 0.3005(7) 0.098(7) Uani 0.416(12) 1 d G U P B 2
H30B H 1.167802 0.131918 0.326841 0.117 Uiso 0.416(12) 1 calc R U P B 2
C31B C 1.0395(12) 0.212(3) 0.2940(10) 0.077(5) Uani 0.416(12) 1 d G U P B 2
H31B H 0.998363 0.171443 0.316096 0.092 Uiso 0.416(12) 1 calc R U P B 2
C32 C 0.9419(3) 0.3961(5) 0.06297(18) 0.0416(10) Uani 1 1 d . . . . .
C33 C 1.0521(4) 0.3535(7) 0.0654(2) 0.0836(18) Uani 1 1 d . . . . .
H33A H 1.057296 0.254840 0.056997 0.125 Uiso 1 1 calc R U . . .
H33B H 1.082820 0.369525 0.098725 0.125 Uiso 1 1 calc R U . . .
H33C H 1.084822 0.409648 0.041844 0.125 Uiso 1 1 calc R U . . .
N6A N 0.4339(10) 0.1341(19) 0.1658(5) 0.136(3) Uani 0.584(12) 1 d D . P B 1
C34A C 0.4958(10) 0.207(2) 0.1928(6) 0.136(3) Uani 0.584(12) 1 d D . P B 1
C35A C 0.5843(10) 0.208(2) 0.2281(6) 0.136(3) Uani 0.584(12) 1 d D . P B 1
H35A H 0.613732 0.300532 0.228592 0.204 Uiso 0.584(12) 1 calc R U P B 1
H35B H 0.630829 0.139277 0.217745 0.204 Uiso 0.584(12) 1 calc R U P B 1
H35C H 0.566807 0.184321 0.261086 0.204 Uiso 0.584(12) 1 calc R U P B 1
N6B N 0.4696(15) 0.091(2) 0.1525(7) 0.136(3) Uani 0.416(12) 1 d D . P B 2
C34B C 0.5197(16) 0.147(2) 0.1880(8) 0.136(3) Uani 0.416(12) 1 d D . P B 2
C35B C 0.5558(19) 0.281(2) 0.2110(9) 0.136(3) Uani 0.416(12) 1 d D . P B 2
H35D H 0.565778 0.349014 0.185112 0.204 Uiso 0.416(12) 1 calc R U P B 2
H35E H 0.617358 0.264924 0.230947 0.204 Uiso 0.416(12) 1 calc R U P B 2
H35F H 0.507922 0.317454 0.232083 0.204 Uiso 0.416(12) 1 calc R U P B 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
Cd1 N2 2.278(3) . ?
Cd1 O3 2.292(3) . ?
Cd1 N1 2.369(3) . ?
Cd1 N3 2.387(3) . ?
Cd1 Cl1 2.5023(11) . ?
Cd1 O4 2.538(3) . ?
Cd1 C32 2.725(4) . ?
N1 C1 1.337(5) . ?
N1 C8 1.374(5) . ?
N2 C2 1.328(5) . ?
N2 C6 1.336(5) . ?
N3 C7 1.343(5) . ?
N3 C20 1.379(5) . ?
N4 C11 1.338(6) . ?
N4 C12 1.355(5) . ?
N4 C13 1.481(5) . ?
N5 C24 1.347(5) . ?
N5 C23 1.355(5) . ?
N5 C25 1.481(5) . ?
O1 C1 1.240(5) . ?
O2 C7 1.240(5) . ?
O3 C32 1.221(5) . ?
O4 C32 1.209(5) . ?
C1 C2 1.515(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.516(6) . ?
C8 C12 1.396(6) . ?
C8 C9 1.401(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.506(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.365(6) . ?
C14 C19 1.383(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.402(6) . ?
C20 C21 1.411(6) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26B 1.453(13) . ?
C25 C26A 1.524(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9300 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9300 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9300 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9300 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C32 C33 1.543(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N6A C34A 1.256(9) . ?
C34A C35A 1.457(9) . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
N6B C34B 1.233(9) . ?
C34B C35B 1.470(10) . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 O3 142.64(12) . . ?
N2 Cd1 N1 71.01(12) . . ?
O3 Cd1 N1 112.47(12) . . ?
N2 Cd1 N3 70.34(11) . . ?
O3 Cd1 N3 98.80(13) . . ?
N1 Cd1 N3 141.34(11) . . ?
N2 Cd1 Cl1 124.41(8) . . ?
O3 Cd1 Cl1 92.36(9) . . ?
N1 Cd1 Cl1 99.99(9) . . ?
N3 Cd1 Cl1 100.87(8) . . ?
N2 Cd1 O4 91.03(12) . . ?
O3 Cd1 O4 52.65(12) . . ?
N1 Cd1 O4 90.37(11) . . ?
N3 Cd1 O4 91.13(12) . . ?
Cl1 Cd1 O4 144.56(9) . . ?
N2 Cd1 C32 116.76(13) . . ?
O3 Cd1 C32 26.40(12) . . ?
N1 Cd1 C32 103.15(12) . . ?
N3 Cd1 C32 94.79(12) . . ?
Cl1 Cd1 C32 118.67(11) . . ?
O4 Cd1 C32 26.26(11) . . ?
C1 N1 C8 120.8(4) . . ?
C1 N1 Cd1 116.7(3) . . ?
C8 N1 Cd1 122.3(3) . . ?
C2 N2 C6 120.9(4) . . ?
C2 N2 Cd1 119.0(3) . . ?
C6 N2 Cd1 120.1(3) . . ?
C7 N3 C20 119.7(3) . . ?
C7 N3 Cd1 117.6(3) . . ?
C20 N3 Cd1 122.5(3) . . ?
C11 N4 C12 122.0(4) . . ?
C11 N4 C13 118.7(4) . . ?
C12 N4 C13 119.2(4) . . ?
C24 N5 C23 121.0(4) . . ?
C24 N5 C25 119.2(4) . . ?
C23 N5 C25 119.8(4) . . ?
C32 O3 Cd1 97.0(3) . . ?
C32 O4 Cd1 85.5(3) . . ?
O1 C1 N1 128.0(4) . . ?
O1 C1 C2 117.0(4) . . ?
N1 C1 C2 115.1(4) . . ?
N2 C2 C3 120.9(4) . . ?
N2 C2 C1 117.6(4) . . ?
C3 C2 C1 121.5(4) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 120.7(4) . . ?
N2 C6 C7 117.2(4) . . ?
C5 C6 C7 122.1(4) . . ?
O2 C7 N3 128.3(4) . . ?
O2 C7 C6 117.0(4) . . ?
N3 C7 C6 114.7(4) . . ?
N1 C8 C12 124.6(4) . . ?
N1 C8 C9 119.5(4) . . ?
C12 C8 C9 115.9(4) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N4 C11 C10 119.3(4) . . ?
N4 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C8 121.3(4) . . ?
N4 C12 H12 119.4 . . ?
C8 C12 H12 119.4 . . ?
N4 C13 C14 112.0(4) . . ?
N4 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C13 121.7(4) . . ?
C19 C14 C13 119.1(4) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
N3 C20 C24 115.3(4) . . ?
N3 C20 C21 128.6(4) . . ?
C24 C20 C21 116.0(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N5 C23 C22 119.5(4) . . ?
N5 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N5 C24 C20 122.2(4) . . ?
N5 C24 H24 118.9 . . ?
C20 C24 H24 118.9 . . ?
C26B C25 N5 113.8(17) . . ?
N5 C25 C26A 111.3(11) . . ?
N5 C25 H25A 109.4 . . ?
C26A C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C26A C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A C25 113.7(12) . . ?
C31A C26A C25 126.2(12) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C25 128.2(16) . . ?
C31B C26B C25 111.8(16) . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
O4 C32 O3 124.8(5) . . ?
O4 C32 C33 118.4(4) . . ?
O3 C32 C33 116.8(4) . . ?
O4 C32 Cd1 68.2(3) . . ?
O3 C32 Cd1 56.6(2) . . ?
C33 C32 Cd1 173.0(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6A C34A C35A 147(2) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N6B C34B C35B 146(3) . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 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
C8 N1 C1 O1 3.4(7) . . . . ?
Cd1 N1 C1 O1 -172.0(4) . . . . ?
C8 N1 C1 C2 -175.6(3) . . . . ?
Cd1 N1 C1 C2 9.1(5) . . . . ?
C6 N2 C2 C3 1.3(6) . . . . ?
Cd1 N2 C2 C3 -179.7(3) . . . . ?
C6 N2 C2 C1 -179.5(4) . . . . ?
Cd1 N2 C2 C1 -0.5(5) . . . . ?
O1 C1 C2 N2 175.0(4) . . . . ?
N1 C1 C2 N2 -5.9(6) . . . . ?
O1 C1 C2 C3 -5.8(6) . . . . ?
N1 C1 C2 C3 173.3(4) . . . . ?
N2 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C2 N2 C6 C5 -2.0(6) . . . . ?
Cd1 N2 C6 C5 179.0(3) . . . . ?
C2 N2 C6 C7 176.1(3) . . . . ?
Cd1 N2 C6 C7 -3.0(5) . . . . ?
C4 C5 C6 N2 1.2(6) . . . . ?
C4 C5 C6 C7 -176.8(4) . . . . ?
C20 N3 C7 O2 4.4(7) . . . . ?
Cd1 N3 C7 O2 178.8(4) . . . . ?
C20 N3 C7 C6 -175.1(3) . . . . ?
Cd1 N3 C7 C6 -0.7(5) . . . . ?
N2 C6 C7 O2 -177.2(4) . . . . ?
C5 C6 C7 O2 0.9(6) . . . . ?
N2 C6 C7 N3 2.3(5) . . . . ?
C5 C6 C7 N3 -179.6(4) . . . . ?
C1 N1 C8 C12 17.0(6) . . . . ?
Cd1 N1 C8 C12 -167.9(3) . . . . ?
C1 N1 C8 C9 -165.0(4) . . . . ?
Cd1 N1 C8 C9 10.1(5) . . . . ?
N1 C8 C9 C10 -179.9(4) . . . . ?
C12 C8 C9 C10 -1.8(6) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C12 N4 C11 C10 0.2(7) . . . . ?
C13 N4 C11 C10 -177.1(4) . . . . ?
C9 C10 C11 N4 0.8(7) . . . . ?
C11 N4 C12 C8 -2.1(6) . . . . ?
C13 N4 C12 C8 175.2(4) . . . . ?
N1 C8 C12 N4 -179.2(4) . . . . ?
C9 C8 C12 N4 2.8(6) . . . . ?
C11 N4 C13 C14 79.2(5) . . . . ?
C12 N4 C13 C14 -98.2(5) . . . . ?
N4 C13 C14 C15 62.4(6) . . . . ?
N4 C13 C14 C19 -119.0(5) . . . . ?
C19 C14 C15 C16 0.1(8) . . . . ?
C13 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C15 C16 C17 C18 2.0(9) . . . . ?
C16 C17 C18 C19 -1.5(9) . . . . ?
C17 C18 C19 C14 0.2(8) . . . . ?
C15 C14 C19 C18 0.4(8) . . . . ?
C13 C14 C19 C18 -178.2(4) . . . . ?
C7 N3 C20 C24 -162.4(4) . . . . ?
Cd1 N3 C20 C24 23.5(5) . . . . ?
C7 N3 C20 C21 19.9(6) . . . . ?
Cd1 N3 C20 C21 -154.2(3) . . . . ?
N3 C20 C21 C22 177.3(4) . . . . ?
C24 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C24 N5 C23 C22 0.8(6) . . . . ?
C25 N5 C23 C22 -178.4(4) . . . . ?
C21 C22 C23 N5 -1.1(7) . . . . ?
C23 N5 C24 C20 -0.3(6) . . . . ?
C25 N5 C24 C20 178.9(4) . . . . ?
N3 C20 C24 N5 -177.9(4) . . . . ?
C21 C20 C24 N5 0.1(6) . . . . ?
C24 N5 C25 C26B -109.4(12) . . . . ?
C23 N5 C25 C26B 69.8(13) . . . . ?
C24 N5 C25 C26A -109.2(9) . . . . ?
C23 N5 C25 C26A 70.1(10) . . . . ?
N5 C25 C26A C27A 77.0(12) . . . . ?
N5 C25 C26A C31A -106.6(15) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C25 C26A C27A C28A 177(2) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C25 C26A C31A C30A -176(2) . . . . ?
N5 C25 C26B C27B 78(2) . . . . ?
N5 C25 C26B C31B -98.7(15) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
C25 C26B C27B C28B -177(3) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
C25 C26B C31B C30B 177(3) . . . . ?
Cd1 O4 C32 O3 -3.0(5) . . . . ?
Cd1 O4 C32 C33 177.6(4) . . . . ?
Cd1 O3 C32 O4 3.4(5) . . . . ?
Cd1 O3 C32 C33 -177.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O2 0.93 2.48 3.206(6) 134.8 3_655 yes
C11 H11 O4 0.93 2.30 3.135(6) 149.4 1_565 yes
C12 H12 O1 0.93 2.14 2.717(6) 119.3 . yes
C21 H21 O2 0.93 2.28 2.810(6) 115.4 . yes
C22 H22 Cl1 0.93 2.97 3.704(5) 136.8 1_545 yes
C24 H24 Cl1 0.93 2.72 3.598(5) 158.2 . yes
C25 H25A^a Cl1 0.97 2.72 3.617(5) 154.2 2_645 yes

_refine_diff_density_max         1.148
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.085

