# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2098891'
loop_
_audit_author_name
_audit_author_address
'Wang Guoming'
;Qingdao University
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 Cl4 N4 O3 Zn'
_chemical_formula_sum            'C24 H20 Cl4 N4 O3 Zn'
_chemical_formula_weight         619.61

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.5266(5)
_cell_length_b                   24.5266(5)
_cell_length_c                   22.6333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11791.1(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6983
_cell_measurement_theta_min      2.0490
_cell_measurement_theta_max      27.6700

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             5652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   
;     

CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15827
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4621
_reflns_number_gt                3792
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1658P)²+113.8945P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4621
_refine_ls_number_parameters     296
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2650
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.005
_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
Zn1 Zn 0.75148(4) 0.13865(4) 0.55881(3) 0.0546(3) Uani 1 1 d D . . . .
Cl0A Cl 0.89257(15) 0.35107(13) 0.32155(11) 0.0701(8) Uani 0.805(4) 1 d D . P A
1
Cl2 Cl 0.43534(9) -0.09630(13) 0.56533(11) 0.0898(8) Uani 1 1 d . . . . .
Cl3 Cl 0.77401(11) 0.08103(9) 0.62828(9) 0.0788(6) Uani 1 1 d . . . . .
O1 O 0.7806(3) 0.2124(3) 0.6195(3) 0.0818(16) Uani 1 1 d . . . . .
H1A H 0.793308 0.252230 0.601481 0.123 Uiso 1 1 d R U . . .
H1B H 0.818592 0.223252 0.640710 0.123 Uiso 1 1 d R U . . .
N1 N 0.7556(3) 0.2050(2) 0.4898(2) 0.0642(18) Uani 0.805(4) 1 d G U P A 1
C11 C 0.8093(2) 0.2279(3) 0.4550(2) 0.0544(15) Uani 0.805(4) 1 d G U P A 1
C4 C 0.8196(3) 0.2704(3) 0.4098(2) 0.0606(19) Uani 0.805(4) 1 d G U P A 1
C27A C 0.7761(3) 0.2899(3) 0.3993(3) 0.067(2) Uani 0.195(4) 1 d DG . P A 2
H27A H 0.760272 0.307587 0.372952 0.081 Uiso 0.195(4) 1 calc R U P A 2
C2 C 0.7223(3) 0.2669(3) 0.4341(3) 0.072(2) Uani 0.805(4) 1 d G U P A 1
H2 H 0.692603 0.278974 0.426507 0.086 Uiso 0.805(4) 1 calc R U P A 1
C1 C 0.7121(2) 0.2245(3) 0.4793(3) 0.0704(16) Uani 0.805(4) 1 d G U P A 1
H1 H 0.676110 0.209103 0.502567 0.084 Uiso 0.805(4) 1 calc R U P A 1
N2 N 0.8384(2) 0.1668(3) 0.5115(2) 0.0641(18) Uani 0.805(4) 1 d DG U P A 1
C10 C 0.8787(3) 0.1434(3) 0.5226(2) 0.0704(16) Uani 0.805(4) 1 d G U P A 1
H10 H 0.869733 0.114725 0.553058 0.084 Uiso 0.805(4) 1 calc R U P A 1
C9 C 0.9322(3) 0.1630(3) 0.4882(3) 0.079(3) Uani 0.805(4) 1 d G U P A 1
H9 H 0.959149 0.147333 0.495670 0.095 Uiso 0.805(4) 1 calc R U P A 1
C8 C 0.9456(2) 0.2059(3) 0.4427(3) 0.073(2) Uani 0.805(4) 1 d G U P A 1
H8 H 0.981410 0.218963 0.419694 0.088 Uiso 0.805(4) 1 calc R U P A 1
C7 C 0.9053(3) 0.2293(3) 0.4316(2) 0.0685(15) Uani 0.805(4) 1 d G U P A 1
C12 C 0.8518(2) 0.2097(3) 0.4659(2) 0.0605(18) Uani 0.805(4) 1 d G U P A 1
N5 N 0.7006(2) 0.0583(2) 0.4976(2) 0.0493(12) Uani 1 1 d . . . . .
N4 N 0.6551(3) 0.0967(3) 0.5866(3) 0.0650(15) Uani 1 1 d . . . . .
C3 C 0.7741(5) 0.2902(5) 0.4019(4) 0.0685(15) Uani 0.805(4) 1 d . U P A 1
H3 H 0.781232 0.320330 0.373309 0.082 Uiso 0.805(4) 1 calc R U P A 1
C5 C 0.8734(4) 0.2922(3) 0.3789(3) 0.0562(18) Uani 0.805(4) 1 d D U P A 1
C27 C 0.9180(5) 0.2753(5) 0.3859(4) 0.067(2) Uani 0.805(4) 1 d . U P A 1
H27 H 0.954221 0.292192 0.362853 0.081 Uiso 0.805(4) 1 calc R U P A 1
C13 C 0.7237(3) 0.0401(3) 0.4541(3) 0.0569(16) Uani 1 1 d . . . . .
H13 H 0.766452 0.064324 0.445594 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6876(4) -0.0133(4) 0.4206(3) 0.0613(17) Uani 1 1 d . . . . .
H14 H 0.705573 -0.023995 0.389781 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6245(4) -0.0504(3) 0.4336(3) 0.0594(17) Uani 1 1 d . . . . .
H15 H 0.599315 -0.086277 0.411440 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5986(3) -0.0335(3) 0.4807(3) 0.0516(15) Uani 1 1 d . . . . .
C17 C 0.5342(3) -0.0700(4) 0.4980(3) 0.0618(18) Uani 1 1 d . . . . .
H17 H 0.507003 -0.106738 0.477789 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5131(3) -0.0504(4) 0.5443(3) 0.0633(19) Uani 1 1 d . . . . .
C19 C 0.5519(3) 0.0064(4) 0.5759(3) 0.0567(16) Uani 1 1 d . . . . .
C20 C 0.5313(4) 0.0287(5) 0.6236(3) 0.074(2) Uani 1 1 d . . . . .
H20 H 0.489995 0.005412 0.636919 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5725(4) 0.0850(5) 0.6504(4) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.559398 0.100848 0.681114 0.102 Uiso 1 1 calc R U . . .
C22 C 0.6342(4) 0.1174(5) 0.6301(4) 0.081(2) Uani 1 1 d . . . . .
H22 H 0.662131 0.155385 0.648027 0.097 Uiso 1 1 calc R U . . .
C23 C 0.6384(3) 0.0218(3) 0.5113(3) 0.0481(14) Uani 1 1 d . . . . .
C24 C 0.6149(3) 0.0427(3) 0.5592(3) 0.0560(16) Uani 1 1 d . . . . .
Cl4 Cl 0.666667 0.333333 0.333333 0.0988(18) Uani 1 6 d S T P . .
Cl27 Cl 0.4539(3) -0.2037(3) 0.4032(3) 0.171(2) Uani 0.8333 1 d . . P . .
N1A N 0.8250(9) 0.1862(10) 0.5016(8) 0.0642(18) Uani 0.195(4) 1 d G . P A 2
C1A C 0.8791(10) 0.1825(11) 0.4924(10) 0.0704(16) Uani 0.195(4) 1 d G . P A 2
H1AA H 0.887622 0.156979 0.516554 0.084 Uiso 0.195(4) 1 calc R U P A 2
C2A C 0.9204(9) 0.2168(13) 0.4471(11) 0.072(2) Uani 0.195(4) 1 d G . P A 2
H2A H 0.956545 0.214323 0.441001 0.086 Uiso 0.195(4) 1 calc R U P A 2
C3A C 0.9076(8) 0.2549(11) 0.4110(9) 0.0685(15) Uani 0.195(4) 1 d G . P A 2
H3A H 0.935217 0.277917 0.380742 0.082 Uiso 0.195(4) 1 calc R U P A 2
C4A C 0.8535(8) 0.2587(10) 0.4202(8) 0.0606(19) Uani 0.195(4) 1 d DG . P A 2
C11A C 0.8122(8) 0.2243(10) 0.4655(8) 0.0544(15) Uani 0.195(4) 1 d DG . P A 2
C5A C 0.8352(9) 0.2936(12) 0.3864(9) 0.0562(18) Uani 0.195(4) 1 d D . P A 2
N2A N 0.7205(8) 0.1927(8) 0.5233(7) 0.0641(18) Uani 0.195(4) 1 d G . P A 2
C12A C 0.7608(6) 0.2272(6) 0.4775(6) 0.0605(18) Uani 0.195(4) 1 d DG . P A 2
C7A C 0.7471(7) 0.2652(8) 0.4422(6) 0.0685(15) Uani 0.195(4) 1 d DG . P A 2
C8A C 0.6932(8) 0.2688(10) 0.4528(8) 0.073(2) Uani 0.195(4) 1 d G . P A 2
H8A H 0.684034 0.294256 0.429199 0.088 Uiso 0.195(4) 1 calc R U P A 2
C9A C 0.6529(7) 0.2344(11) 0.4987(9) 0.079(3) Uani 0.195(4) 1 d G . P A 2
H9A H 0.616791 0.236785 0.505728 0.095 Uiso 0.195(4) 1 calc R U P A 2
C10A C 0.6665(8) 0.1963(10) 0.5339(8) 0.0704(16) Uani 0.195(4) 1 d G . P A 2
H10A H 0.639570 0.173298 0.564601 0.084 Uiso 0.195(4) 1 calc R U P A 2
Cl0B Cl 0.9059(6) 0.3331(6) 0.3259(5) 0.0701(8) Uani 0.195(4) 1 d D . 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
Zn1 N2A 1.998(15) . ?
Zn1 N1A 2.046(16) . ?
Zn1 O1 2.092(6) . ?
Zn1 N4 2.148(6) . ?
Zn1 N2 2.168(4) . ?
Zn1 N5 2.215(5) . ?
Zn1 N1 2.222(4) . ?
Zn1 Cl3 2.357(2) . ?
Cl0A C5 1.819(8) . ?
Cl2 C18 1.728(7) . ?
O1 H1A 0.9542 . ?
O1 H1B 0.9610 . ?
N1 C11 1.3900 . ?
N1 C1 1.3900 . ?
C11 C12 1.345(6) . ?
C11 C4 1.3900 . ?
C4 C5 1.346(10) . ?
C4 C3 1.434(12) . ?
C27A C7A 1.176(11) . ?
C27A C5A 1.437(13) . ?
C27A H27A 0.9300 . ?
C2 C3 1.321(13) . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
N2 C10 1.3900 . ?
N2 C12 1.3900 . ?
C10 C9 1.3900 . ?
C10 H10 0.9300 . ?
C9 C8 1.3900 . ?
C9 H9 0.9300 . ?
C8 C7 1.3900 . ?
C8 H8 0.9300 . ?
C7 C12 1.3900 . ?
C7 C27 1.445(10) . ?
N5 C13 1.320(9) . ?
N5 C23 1.363(8) . ?
N4 C22 1.322(10) . ?
N4 C24 1.344(10) . ?
C3 H3 0.9300 . ?
C5 C27 1.360(14) . ?
C27 H27 0.9300 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(10) . ?
C15 H15 0.9300 . ?
C16 C23 1.397(9) . ?
C16 C17 1.425(10) . ?
C17 C18 1.359(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(11) . ?
C19 C24 1.394(10) . ?
C19 C20 1.414(11) . ?
C20 C21 1.378(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.438(10) . ?
N1A C1A 1.3900 . ?
N1A C11A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.379(13) . ?
C4A C11A 1.3900 . ?
C11A C12A 1.327(14) . ?
C5A Cl0B 2.036(13) . ?
N2A C12A 1.3900 . ?
N2A C10A 1.3900 . ?
C12A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?

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
N2A Zn1 N1A 83.5(6) . . ?
N2A Zn1 O1 76.6(6) . . ?
N1A Zn1 O1 95.7(7) . . ?
N2A Zn1 N4 75.1(5) . . ?
N1A Zn1 N4 154.7(5) . . ?
O1 Zn1 N4 92.3(2) . . ?
O1 Zn1 N2 101.1(2) . . ?
N4 Zn1 N2 165.8(2) . . ?
N2A Zn1 N5 96.2(6) . . ?
N1A Zn1 N5 93.2(7) . . ?
O1 Zn1 N5 167.8(2) . . ?
N4 Zn1 N5 76.2(2) . . ?
N2 Zn1 N5 90.1(2) . . ?
O1 Zn1 N1 87.5(2) . . ?
N4 Zn1 N1 101.1(2) . . ?
N2 Zn1 N1 75.0(2) . . ?
N5 Zn1 N1 90.6(2) . . ?
N2A Zn1 Cl3 161.3(5) . . ?
N1A Zn1 Cl3 111.1(4) . . ?
O1 Zn1 Cl3 90.01(18) . . ?
N4 Zn1 Cl3 92.83(19) . . ?
N2 Zn1 Cl3 91.87(16) . . ?
N5 Zn1 Cl3 94.61(14) . . ?
N1 Zn1 Cl3 165.92(15) . . ?
Zn1 O1 H1A 113.6 . . ?
Zn1 O1 H1B 115.5 . . ?
H1A O1 H1B 98.9 . . ?
C11 N1 C1 120.0 . . ?
C11 N1 Zn1 112.4(3) . . ?
C1 N1 Zn1 127.6(3) . . ?
C12 C11 N1 119.7(4) . . ?
C12 C11 C4 120.3(4) . . ?
N1 C11 C4 120.0 . . ?
C5 C4 C11 117.1(5) . . ?
C5 C4 C3 125.1(7) . . ?
C11 C4 C3 117.7(5) . . ?
C7A C27A C5A 122.1(8) . . ?
C7A C27A H27A 118.9 . . ?
C5A C27A H27A 118.9 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C10 N2 C12 120.0 . . ?
C10 N2 Zn1 124.5(3) . . ?
C12 N2 Zn1 115.4(3) . . ?
N2 C10 C9 120.0 . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 C27 117.8(6) . . ?
C8 C7 C27 122.2(6) . . ?
C11 C12 C7 122.5(4) . . ?
C11 C12 N2 117.4(4) . . ?
C7 C12 N2 120.0 . . ?
C13 N5 C23 118.5(6) . . ?
C13 N5 Zn1 128.4(4) . . ?
C23 N5 Zn1 112.9(4) . . ?
C22 N4 C24 119.2(7) . . ?
C22 N4 Zn1 125.5(6) . . ?
C24 N4 Zn1 115.2(5) . . ?
C2 C3 C4 121.8(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C5 C27 126.6(8) . . ?
C4 C5 Cl0A 120.0(7) . . ?
C27 C5 Cl0A 113.4(7) . . ?
C5 C27 C7 115.5(8) . . ?
C5 C27 H27 122.2 . . ?
C7 C27 H27 122.2 . . ?
N5 C13 C14 123.2(6) . . ?
N5 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C23 C16 C15 117.5(6) . . ?
C23 C16 C17 119.4(7) . . ?
C15 C16 C17 123.1(7) . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 123.1(6) . . ?
C17 C18 Cl2 118.2(6) . . ?
C19 C18 Cl2 118.7(6) . . ?
C24 C19 C20 117.1(7) . . ?
C24 C19 C18 118.3(7) . . ?
C20 C19 C18 124.6(7) . . ?
C21 C20 C19 119.9(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 118.1(8) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N4 C22 C21 123.2(9) . . ?
N4 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N5 C23 C16 122.3(6) . . ?
N5 C23 C24 117.1(6) . . ?
C16 C23 C24 120.6(6) . . ?
N4 C24 C19 122.5(7) . . ?
N4 C24 C23 118.1(6) . . ?
C19 C24 C23 119.4(7) . . ?
C1A N1A C11A 120.0 . . ?
C1A N1A Zn1 130.9(8) . . ?
C11A N1A Zn1 109.0(8) . . ?
N1A C1A C2A 120.0 . . ?
N1A C1A H1AA 120.0 . . ?
C2A C1A H1AA 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C11A 114.8(8) . . ?
C5A C4A C3A 125.2(8) . . ?
C11A C4A C3A 120.0 . . ?
C12A C11A C4A 122.9(9) . . ?
C12A C11A N1A 117.1(9) . . ?
C4A C11A N1A 120.0 . . ?
C4A C5A C27A 118.7(7) . . ?
C4A C5A Cl0B 101.8(8) . . ?
C27A C5A Cl0B 139.4(9) . . ?
C12A N2A C10A 120.0 . . ?
C12A N2A Zn1 108.2(8) . . ?
C10A N2A Zn1 131.6(8) . . ?
C11A C12A N2A 121.8(8) . . ?
C11A C12A C7A 118.2(8) . . ?
N2A C12A C7A 120.0 . . ?
C27A C7A C8A 117.3(9) . . ?
C27A C7A C12A 122.2(9) . . ?
C8A C7A C12A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A N2A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N2A C10A H10A 120.0 . . ?

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
C1 N1 C11 C12 178.9(6) . . . . ?
Zn1 N1 C11 C12 -0.7(5) . . . . ?
C1 N1 C11 C4 0.0 . . . . ?
Zn1 N1 C11 C4 -179.6(4) . . . . ?
C12 C11 C4 C5 -0.7(7) . . . . ?
N1 C11 C4 C5 178.1(7) . . . . ?
C12 C11 C4 C3 -177.3(8) . . . . ?
N1 C11 C4 C3 1.6(6) . . . . ?
C3 C2 C1 N1 -1.8(7) . . . . ?
C11 N1 C1 C2 0.0 . . . . ?
Zn1 N1 C1 C2 179.5(5) . . . . ?
C12 N2 C10 C9 0.0 . . . . ?
Zn1 N2 C10 C9 177.7(4) . . . . ?
N2 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C9 C8 C7 C27 178.2(7) . . . . ?
N1 C11 C12 C7 177.7(4) . . . . ?
C4 C11 C12 C7 -3.4(6) . . . . ?
N1 C11 C12 N2 1.6(6) . . . . ?
C4 C11 C12 N2 -179.5(4) . . . . ?
C8 C7 C12 C11 -176.0(6) . . . . ?
C27 C7 C12 C11 5.7(7) . . . . ?
C8 C7 C12 N2 0.0 . . . . ?
C27 C7 C12 N2 -178.3(6) . . . . ?
C10 N2 C12 C11 176.2(6) . . . . ?
Zn1 N2 C12 C11 -1.7(5) . . . . ?
C10 N2 C12 C7 0.0 . . . . ?
Zn1 N2 C12 C7 -177.9(4) . . . . ?
C1 C2 C3 C4 3.5(14) . . . . ?
C5 C4 C3 C2 -179.7(8) . . . . ?
C11 C4 C3 C2 -3.5(14) . . . . ?
C11 C4 C5 C27 2.5(11) . . . . ?
C3 C4 C5 C27 178.8(9) . . . . ?
C11 C4 C5 Cl0A -176.7(4) . . . . ?
C3 C4 C5 Cl0A -0.5(11) . . . . ?
C4 C5 C27 C7 -0.2(12) . . . . ?
Cl0A C5 C27 C7 179.1(5) . . . . ?
C12 C7 C27 C5 -3.8(9) . . . . ?
C8 C7 C27 C5 177.9(6) . . . . ?
C23 N5 C13 C14 2.0(9) . . . . ?
Zn1 N5 C13 C14 176.4(5) . . . . ?
N5 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C23 1.6(9) . . . . ?
C14 C15 C16 C17 -178.5(6) . . . . ?
C23 C16 C17 C18 -0.5(9) . . . . ?
C15 C16 C17 C18 179.6(6) . . . . ?
C16 C17 C18 C19 1.9(10) . . . . ?
C16 C17 C18 Cl2 -178.7(5) . . . . ?
C17 C18 C19 C24 -1.5(10) . . . . ?
Cl2 C18 C19 C24 179.1(5) . . . . ?
C17 C18 C19 C20 178.9(7) . . . . ?
Cl2 C18 C19 C20 -0.4(9) . . . . ?
C24 C19 C20 C21 1.7(11) . . . . ?
C18 C19 C20 C21 -178.7(7) . . . . ?
C19 C20 C21 C22 -1.7(13) . . . . ?
C24 N4 C22 C21 1.8(13) . . . . ?
Zn1 N4 C22 C21 -173.2(7) . . . . ?
C20 C21 C22 N4 -0.1(14) . . . . ?
C13 N5 C23 C16 -0.7(8) . . . . ?
Zn1 N5 C23 C16 -175.9(4) . . . . ?
C13 N5 C23 C24 179.5(5) . . . . ?
Zn1 N5 C23 C24 4.3(6) . . . . ?
C15 C16 C23 N5 -1.1(9) . . . . ?
C17 C16 C23 N5 179.0(6) . . . . ?
C15 C16 C23 C24 178.7(6) . . . . ?
C17 C16 C23 C24 -1.2(9) . . . . ?
C22 N4 C24 C19 -1.8(11) . . . . ?
Zn1 N4 C24 C19 173.7(5) . . . . ?
C22 N4 C24 C23 178.9(7) . . . . ?
Zn1 N4 C24 C23 -5.5(8) . . . . ?
C20 C19 C24 N4 0.0(10) . . . . ?
C18 C19 C24 N4 -179.5(6) . . . . ?
C20 C19 C24 C23 179.3(6) . . . . ?
C18 C19 C24 C23 -0.3(9) . . . . ?
N5 C23 C24 N4 0.7(9) . . . . ?
C16 C23 C24 N4 -179.1(6) . . . . ?
N5 C23 C24 C19 -178.7(5) . . . . ?
C16 C23 C24 C19 1.6(9) . . . . ?
C11A N1A C1A C2A 0.0 . . . . ?
Zn1 N1A C1A C2A 175.1(19) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A -178(3) . . . . ?
C2A C3A C4A C11A 0.0 . . . . ?
C5A C4A C11A C12A -3(2) . . . . ?
C3A C4A C11A C12A 178(2) . . . . ?
C5A C4A C11A N1A 179(2) . . . . ?
C3A C4A C11A N1A 0.0 . . . . ?
C1A N1A C11A C12A -178(2) . . . . ?
Zn1 N1A C11A C12A 5.7(16) . . . . ?
C1A N1A C11A C4A 0.0 . . . . ?
Zn1 N1A C11A C4A -176.1(15) . . . . ?
C11A C4A C5A C27A -2(3) . . . . ?
C3A C4A C5A C27A 176.5(17) . . . . ?
C11A C4A C5A Cl0B -178.5(13) . . . . ?
C3A C4A C5A Cl0B 0(3) . . . . ?
C7A C27A C5A C4A 10(4) . . . . ?
C7A C27A C5A Cl0B -175(2) . . . . ?
C4A C11A C12A N2A -179.4(11) . . . . ?
N1A C11A C12A N2A -1.3(19) . . . . ?
C4A C11A C12A C7A 1(2) . . . . ?
N1A C11A C12A C7A 179.7(10) . . . . ?
C10A N2A C12A C11A -179.0(14) . . . . ?
Zn1 N2A C12A C11A -4.0(16) . . . . ?
C10A N2A C12A C7A 0.0 . . . . ?
Zn1 N2A C12A C7A 175.0(11) . . . . ?
C5A C27A C7A C8A 174.9(16) . . . . ?
C5A C27A C7A C12A -13(3) . . . . ?
C11A C12A C7A C27A 7(2) . . . . ?
N2A C12A C7A C27A -171.9(17) . . . . ?
C11A C12A C7A C8A 179.1(13) . . . . ?
N2A C12A C7A C8A 0.0 . . . . ?
C27A C7A C8A C9A 172.3(17) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A N2A 0.0 . . . . ?
C12A N2A C10A C9A 0.0 . . . . ?
Zn1 N2A C10A C9A -173.7(14) . . . . ?

_refine_diff_density_max         1.928
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2098893'
loop_
_audit_author_name
_audit_author_address
'Wang Guoming'
;Qingdao University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Cl6 N4 Pb2'
_chemical_formula_sum            'C24 H14 Cl6 N4 Pb2'
_chemical_formula_weight         985.51
_chemical_melting_point          ?
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.9182(9)
_cell_length_b                   10.8666(5)
_cell_length_c                   8.1504(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.692(6)
_cell_angle_gamma                90
_cell_volume                     1343.15(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;     

CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1058
_reflns_number_total             1182
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+14.4644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5_$1-C5A = C5A-C4A = C4A-C6A = C6A-C6_$1 = C6_$1-C4_$1 = C4_$1-C5_$1
 1.39 with sigma of 0.01
 C5-C5A_$1 = C5A_$1-C4A_$1 = C4A_$1-C6A_$1 = C6A_$1-C6 = C6-C4 = C4-C5
 1.39 with sigma of 0.01
 Pb1-N1 \\sim Pb1-N1A
 with sigma of 0.02
 C5_$1-C4A \\sim C5A-C6A \\sim C4A-C6_$1 \\sim C6A-C4_$1 \\sim C6_$1-C5_$1
\\sim C4_$1-C5A
 with sigma of 0.02
 C5-C4A_$1 \\sim C5A_$1-C6A_$1 \\sim C4A_$1-C6 \\sim C6A_$1-C4 \\sim C6-C5
\\sim C4-C5A_$1
 with sigma of 0.02
3. Restrained planarity
 C5_$1, C5A, C4A, C6A, C6_$1, C4_$1
 with sigma of 0.1
 C5, C5A_$1, C4A_$1, C6A_$1, C6, C4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Cl1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: N1(0.5) C3(0.5) H3(0.5) C1(0.5) H1(0.5) C4(0.5) Cl1(0.32) C6(0.5)
 H6(0.5) C5(0.5) C2(0.5) H2(0.5) Cl2B(0.5) N1A(0.5) C3A(0.5) H3A(0.5) C1A(0.5)
 H1A(0.5) C4A(0.5) Cl1A(0.18) C6A(0.5) H6A(0.5) C5A(0.5) C2A(0.5) H2A(0.5)
 Cl2A(0.5)
7.a Riding coordinates:
 C6(H6), C6A(H6A)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C3A(H3A), C1A(H1A), C2A(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.000000 0.44938(5) 0.250000 0.0675(3) Uani 1 2 d DS T P . .
N1 N 0.933(3) 0.252(2) 0.095(4) 0.046(7) Uani 0.5 1 d D U P A -1
C3 C 0.829(2) 0.064(3) -0.066(5) 0.072(7) Uani 0.5 1 d . . P A -1
H3 H 0.793642 -0.002152 -0.117771 0.087 Uiso 0.5 1 calc R U P A -1
C1 C 0.8583(16) 0.279(3) -0.046(4) 0.064(6) Uani 0.5 1 d . . P A -1
H1 H 0.844906 0.360191 -0.082583 0.077 Uiso 0.5 1 calc R U P A -1
C4 C 0.9051(15) 0.0420(19) 0.076(3) 0.061(4) Uani 0.5 1 d D . P A -1
Cl1 Cl 0.8778(9) -0.2063(10) 0.0464(16) 0.088(3) Uani 0.32 1 d . U P B -3
C6 C 0.9373(16) -0.0732(19) 0.140(3) 0.067(5) Uani 0.5 1 d D . P A -1
H6 H 0.907460 -0.144678 0.092741 0.081 Uiso 0.5 1 d R U P A -2
C5 C 0.9514(16) 0.1453(18) 0.157(3) 0.054(5) Uani 0.5 1 d D . P A -1
C2 C 0.8056(16) 0.183(3) -0.129(3) 0.072(5) Uani 0.5 1 d . . P A -1
H2 H 0.756384 0.197253 -0.223426 0.087 Uiso 0.5 1 calc R U P A -1
Cl2B Cl 0.8877(3) 0.3932(6) 0.4805(9) 0.0713(15) Uani 0.5 1 d . . P A 2
N1A N 0.922(3) 0.249(2) 0.125(4) 0.046(7) Uani 0.5 1 d D U P A -2
C3A C 0.8628(18) 0.006(3) 0.012(3) 0.061(4) Uani 0.5 1 d . . P A -2
H3A H 0.839169 -0.071771 -0.018346 0.074 Uiso 0.5 1 calc R U P A -2
C1A C 0.8544(14) 0.228(2) -0.007(3) 0.050(4) Uani 0.5 1 d . . P A -2
H1A H 0.824642 0.296618 -0.063450 0.060 Uiso 0.5 1 calc R U P A -2
C4A C 0.9391(13) 0.0221(17) 0.142(3) 0.060(4) Uani 0.5 1 d D . P A -2
Cl1A Cl 0.9471(18) -0.2198(15) 0.158(3) 0.088(5) Uani 0.18 1 d . U P C -4
C6A C 0.9844(15) -0.0822(18) 0.221(3) 0.055(4) Uani 0.5 1 d D . P A -2
H6A H 0.963514 -0.161118 0.187281 0.066 Uiso 0.5 1 d R U P A -1
C5A C 0.9718(16) 0.1372(16) 0.205(3) 0.054(5) Uani 0.5 1 d D . P A -2
C2A C 0.8202(19) 0.113(3) -0.077(4) 0.060(6) Uani 0.5 1 d . . P A -2
H2A H 0.772427 0.106603 -0.176811 0.072 Uiso 0.5 1 calc R U P A -2
Cl2A Cl 0.8714(4) 0.4721(6) 0.3975(8) 0.0690(15) Uani 0.5 1 d . . P A 1


_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 N1 2.550(14) . y
Pb1 Cl2B 2.926(5) 6_565 y
Pb1 Cl2B 3.023(7) . y
Pb1 Cl2B 2.926(5) 5_766 y
Pb1 Cl2B 3.023(7) 2_755 y
Pb1 N1A 2.566(14) . y
Pb1 Cl2A 2.683(7) . y
Pb1 Cl2A 2.683(7) 2_755 y
N1 C1 1.41(4) . ?
N1 C5 1.27(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(4) . ?
C3 C2 1.40(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(3) . ?
C4 C6 1.391(7) . ?
C4 C5 1.394(7) . ?
C2 H2 0.9300 . ?
N1A C1A 1.29(3) . ?
N1A C5A 1.49(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.36(3) . ?
C3A C2A 1.42(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.41(4) . ?
C4A C6A 1.390(7) . ?
C4A C5A 1.391(7) . ?
C6A H6 1.5078 . ?
C2A H2A 0.9300 . ?

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
N1 Pb1 Cl2B 158.7(8) . 5_766 y
N1 Pb1 Cl2B 76.2(11) . 2_755 y
N1 Pb1 Cl2B 92.9(8) . 6_565 y
N1 Pb1 Cl2A 92.1(11) . . y
N1 Pb1 Cl2A 96.8(11) . 2_755 y
Cl2B Pb1 Cl2B 89.61(16) 5_766 . y
Cl2B Pb1 Cl2B 104.07(19) 6_565 . y
Cl2B Pb1 Cl2B 156.7(3) 2_755 . y
N1A Pb1 Cl2B 76.5(10) . . y
N1A Pb1 Cl2A 104.2(11) . 2_755 y
Cl2A Pb1 Cl2B 84.68(19) 2_755 5_766 y
Cl2A Pb1 Cl2B 89.13(16) . 5_766 y
Cl2A Pb1 Cl2B 20.62(17) 2_755 2_755 y
Cl2A Pb1 Cl2B 89.13(16) 2_755 6_565 y
Cl2A Pb1 Cl2B 84.68(19) . 6_565 y
Cl2A Pb1 Cl2B 166.71(15) . 2_755 y
Cl2A Pb1 Cl2A 169.4(3) . 2_755 y
C1 N1 Pb1 111(2) . . ?
C5 N1 Pb1 124.1(18) . . ?
C5 N1 C1 123.7(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121(2) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 N1 118(3) . . ?
C2 C1 H1 120.8 . . ?
C6 C4 C3 126(2) . . ?
C6 C4 C5 117.8(17) . . ?
C5 C4 C3 117(2) . . ?
C4 C6 H6A 178.5 . . ?
N1 C5 C4 122(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 C3 118(3) . . ?
C1 C2 H2 121.1 . . ?
Pb1 Cl2B Pb1 90.39(16) 5_766 . ?
C1A N1A Pb1 132(2) . . ?
C1A N1A C5A 114.9(19) . . ?
C5A N1A Pb1 112.7(17) . . ?
C4A C3A H3A 121.0 . . ?
C4A C3A C2A 118(2) . . ?
C2A C3A H3A 121.0 . . ?
N1A C1A H1A 116.0 . . ?
N1A C1A C2A 128(3) . . ?
C2A C1A H1A 116.0 . . ?
C3A C4A C6A 118.1(18) . . ?
C3A C4A C5A 123(2) . . ?
C6A C4A C5A 118.8(17) . . ?
C4A C6A H6 81.4 . . ?
C4A C5A N1A 118.8(18) . . ?
C3A C2A H2A 121.7 . . ?
C1A C2A C3A 117(3) . . ?
C1A C2A H2A 121.7 . . ?

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
Pb1 N1 C1 C2 -170(2) . . . . ?
Pb1 N1 C5 C4 172(2) . . . . ?
Pb1 N1A C1A C2A 173(2) . . . . ?
Pb1 N1A C5A C4A -176.6(16) . . . . ?
N1 C1 C2 C3 1(4) . . . . ?
C3 C4 C5 N1 -8(4) . . . . ?
C1 N1 C5 C4 8(6) . . . . ?
C4 C3 C2 C1 -1(4) . . . . ?
C6 C4 C5 N1 171(3) . . . . ?
C5 N1 C1 C2 -4(6) . . . . ?
C2 C3 C4 C6 -175(2) . . . . ?
C2 C3 C4 C5 5(4) . . . . ?
N1A C1A C2A C3A 3(5) . . . . ?
C3A C4A C5A N1A 0(3) . . . . ?
C1A N1A C5A C4A -6(5) . . . . ?
C4A C3A C2A C1A -9(3) . . . . ?
C6A C4A C5A N1A -178(3) . . . . ?
C5A N1A C1A C2A 4(6) . . . . ?
C2A C3A C4A C6A -175(2) . . . . ?
C2A C3A C4A C5A 7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT770_6                   
;
PROBLEM: Suspect C-H Bond in CIF:  C6A      --H6        .       1.51 Ang.  
RESPONSE: This alert is due to the disordered ligand.
;
_vrf_PLAT088_6                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.04 Note  
RESPONSE: This alert was due to the limited quality of the single crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2098892'
loop_
_audit_author_name
_audit_author_address
'Wang Guoming'
;Qingdao University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 Cd2 Cl6 N4'
_chemical_formula_sum            'C24 H14 Cd2 Cl6 N4'
_chemical_formula_weight         795.89

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'
Cd Cd -0.8075 1.2024 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.7812(4)
_cell_length_b                   38.9332(14)
_cell_length_c                   7.1869(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.467(4)
_cell_angle_gamma                90
_cell_volume                     2610.67(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7604
_cell_measurement_theta_min      3.0150
_cell_measurement_theta_max      31.0670

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.266
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   
;     

CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10766
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9487
_reflns_number_gt                8659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+45.4778P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.60(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9487
_refine_ls_number_parameters     617
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.005

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
Cd01 Cd -0.12109(15) 0.35666(4) 0.2011(2) 0.0333(4) Uani 1 1 d . . . . .
Cd02 Cd -0.20510(15) 0.38946(4) -0.3347(2) 0.0334(4) Uani 1 1 d . . . . .
Cd03 Cd 0.18296(15) 0.60788(4) 0.8260(2) 0.0350(4) Uani 1 1 d . . . . .
Cd04 Cd 0.10084(15) 0.64141(4) 0.2914(2) 0.0343(4) Uani 1 1 d . . . . .
Cl05 Cl 0.0219(5) 0.36999(17) -0.0685(8) 0.0398(14) Uani 1 1 d . . . . .
Cl06 Cl -0.0777(6) 0.41247(18) 0.3901(10) 0.0452(15) Uani 1 1 d . . . . .
Cl07 Cl -0.2890(6) 0.34044(16) -0.5713(9) 0.0370(13) Uani 1 1 d . . . . .
Cl08 Cl 0.3187(5) 0.62934(19) 0.5766(9) 0.0471(18) Uani 1 1 d . . . . .
Cl09 Cl 0.2711(6) 0.65664(16) 1.0682(9) 0.0400(13) Uani 1 1 d . . . . .
Cl0A Cl -0.3388(5) 0.3688(2) -0.0845(8) 0.0477(18) Uani 1 1 d . . . . .
Cl0B Cl -0.4102(7) 0.7765(3) -0.1244(12) 0.066(2) Uani 1 1 d . . . . .
Cl0C Cl 0.0503(7) 0.58502(18) 0.0989(10) 0.0463(16) Uani 1 1 d . . . . .
Cl0D Cl -0.0443(5) 0.62815(19) 0.5638(9) 0.0476(17) Uani 1 1 d . . . . .
Cl0E Cl 0.4189(8) 0.2274(3) 0.6247(13) 0.076(3) Uani 1 1 d . . . . .
Cl0F Cl 0.6486(13) 0.4615(4) 1.1177(16) 0.045(3) Uani 0.5 1 d . . P A 2
N00H N 0.1076(15) 0.7012(5) 0.327(3) 0.025(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3674(12) 0.4272(2) 0.8237(13) 0.041(2) Uani 0.5 1 d . U P B 1
N00J N -0.1849(17) 0.4465(5) -0.230(3) 0.031(4) Uani 1 1 d . . . . .
C00K C 0.111(2) 0.7731(8) 0.321(4) 0.043(4) Uani 1 1 d . U . . .
H00K H 0.112988 0.796953 0.326568 0.052 Uiso 1 1 calc R U . . .
N00L N 0.1003(17) 0.3349(6) 0.399(3) 0.041(5) Uani 1 1 d . . . . .
C00M C -0.0134(19) 0.7554(7) 0.213(3) 0.030(5) Uani 1 1 d . U . . .
C00N C 0.2660(18) 0.5297(6) 0.809(3) 0.026(4) Uani 1 1 d . U . . .
C00O C -0.170(2) 0.5170(7) -0.136(4) 0.038(5) Uani 1 1 d . U . . .
H00O H -0.166455 0.540132 -0.103377 0.046 Uiso 1 1 calc R U . . .
C00P C -0.0124(18) 0.7187(6) 0.210(3) 0.027(3) Uani 1 1 d . U . . .
C00Q C 0.3898(17) 0.5423(6) 0.952(3) 0.023(4) Uani 1 1 d . U . . .
N00R N -0.1177(17) 0.6667(6) 0.094(3) 0.038(5) Uani 1 1 d . . . . .
N00S N 0.1585(16) 0.5505(5) 0.712(3) 0.029(4) Uani 1 1 d . . . . .
N00T N 0.3948(17) 0.5767(5) 0.989(2) 0.029(4) Uani 1 1 d . . . . .
N00U N -0.4178(18) 0.4196(6) -0.499(3) 0.043(5) Uani 1 1 d . . . . .
C00V C 0.259(2) 0.4926(6) 0.764(3) 0.032(4) Uani 1 1 d . U . . .
C00W C -0.1306(19) 0.7011(6) 0.103(3) 0.027(4) Uani 1 1 d . U . . .
C00X C -0.058(2) 0.4956(7) -0.042(4) 0.037(5) Uani 1 1 d . U . . .
H00X H 0.022396 0.503759 0.053162 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.046(2) 0.5365(6) 0.577(4) 0.038(5) Uani 1 1 d . U . . .
H00Y H -0.028351 0.551058 0.511996 0.045 Uiso 1 1 calc R U . . .
C00Z C -0.229(2) 0.2798(7) 0.073(4) 0.039(5) Uani 1 1 d . U . . .
H00Z H -0.309553 0.291878 0.000710 0.047 Uiso 1 1 calc R U . . .
C010 C 0.228(2) 0.7542(7) 0.417(4) 0.035(5) Uani 1 1 d . U . . .
H010 H 0.312935 0.765300 0.481593 0.042 Uiso 1 1 calc R U . . .
C011 C 0.510(2) 0.5216(6) 1.039(3) 0.031(4) Uani 1 1 d . U . . .
C012 C 0.2212(18) 0.7221(6) 0.420(3) 0.027(3) Uani 1 1 d . U . . .
H012 H 0.303444 0.711021 0.495285 0.032 Uiso 1 1 calc R U . . .
C013 C -0.223(2) 0.2402(7) 0.074(4) 0.038(5) Uani 1 1 d . U . . .
H013 H -0.300800 0.227442 -0.000512 0.045 Uiso 1 1 calc R U . . .
C014 C 0.638(2) 0.5686(7) 1.202(4) 0.044(6) Uani 1 1 d . U . . .
H014 H 0.720628 0.578177 1.286251 0.052 Uiso 1 1 calc R U . . .
C015 C -0.255(2) 0.7189(8) -0.004(4) 0.044(6) Uani 1 1 d . U . . .
C016 C 0.330(3) 0.3404(8) 0.622(4) 0.053(6) Uani 1 1 d . U . . .
H016 H 0.399335 0.355075 0.697833 0.064 Uiso 1 1 calc R U . . .
C017 C -0.228(2) 0.6474(8) -0.007(4) 0.047(6) Uani 1 1 d . U . . .
H017 H -0.217440 0.623669 -0.012956 0.056 Uiso 1 1 calc R U . . .
C018 C -0.5244(19) 0.5100(6) -0.506(3) 0.029(3) Uani 1 1 d . U . . .
C019 C 0.635(2) 0.5354(8) 1.154(4) 0.049(6) Uani 1 1 d . U . . .
H019 H 0.716667 0.521914 1.198560 0.059 Uiso 1 1 calc R U . . .
C01A C -0.532(2) 0.4049(8) -0.613(4) 0.048(6) Uani 1 1 d . U . . .
H01A H -0.530063 0.381209 -0.631050 0.057 Uiso 1 1 calc R U . . .
C01B C -0.143(2) 0.7724(8) 0.110(4) 0.043(4) Uani 1 1 d . U . . .
H01B H -0.147761 0.796290 0.113049 0.052 Uiso 1 1 calc R U . . .
C01C C 0.513(2) 0.5893(6) 1.123(3) 0.031(5) Uani 1 1 d . U . . .
H01C H 0.512317 0.611916 1.165224 0.038 Uiso 1 1 calc R U . . .
C01D C -0.0004(19) 0.2786(6) 0.277(3) 0.028(4) Uani 1 1 d . U . . .
N01E N -0.1166(17) 0.2949(6) 0.176(3) 0.033(5) Uani 1 1 d . . . . .
C01F C 0.494(3) 0.4837(7) 0.991(4) 0.046(4) Uani 1 1 d . U . . .
H01F H 0.569964 0.468900 1.047049 0.055 Uiso 0.5 1 calc R U P A 1
C01G C -0.073(2) 0.4590(7) -0.099(3) 0.037(5) Uani 1 1 d . U . . .
H01G H 0.000951 0.444020 -0.037541 0.044 Uiso 1 1 calc R U . . .
C01H C 0.377(2) 0.4716(7) 0.875(4) 0.046(4) Uani 1 1 d . U . . .
H01H H 0.367431 0.447892 0.861156 0.055 Uiso 0.5 1 calc R U P B 2
C01I C -0.653(2) 0.4225(7) -0.709(4) 0.043(6) Uani 1 1 d . U . . .
H01I H -0.731212 0.410792 -0.790628 0.052 Uiso 1 1 calc R U . . .
C01J C -0.418(2) 0.4529(6) -0.456(3) 0.033(3) Uani 1 1 d . U . . .
C01K C -0.292(2) 0.4699(6) -0.318(3) 0.033(3) Uani 1 1 d . U . . .
C01L C -0.4059(19) 0.5263(6) -0.373(3) 0.029(3) Uani 1 1 d . U . . .
H01L H -0.403267 0.549739 -0.345571 0.035 Uiso 1 1 calc R U . . .
C01M C 0.357(2) 0.3073(7) 0.623(4) 0.046(6) Uani 1 1 d . U . . .
H01M H 0.444760 0.298738 0.698641 0.055 Uiso 1 1 calc R U . . .
C01N C 0.122(2) 0.3014(7) 0.399(4) 0.038(5) Uani 1 1 d . U . . .
C01O C -0.255(2) 0.7552(6) 0.015(3) 0.034(5) Uani 1 1 d . U . . .
C01P C 0.202(2) 0.3540(9) 0.512(4) 0.054(6) Uani 1 1 d . U . . .
H01P H 0.187051 0.377485 0.517804 0.065 Uiso 1 1 calc R U . . .
C01Q C -0.538(2) 0.4758(7) -0.547(4) 0.035(3) Uani 1 1 d . U . . .
C01R C -0.662(2) 0.4579(7) -0.685(3) 0.042(5) Uani 1 1 d . U . . .
H01R H -0.742600 0.470136 -0.754581 0.050 Uiso 1 1 calc R U . . .
C01S C -0.291(2) 0.5035(6) -0.284(4) 0.035(3) Uani 1 1 d . U . . .
C01T C -0.375(2) 0.6979(7) -0.100(3) 0.043(5) Uani 1 1 d . U . . .
H01T H -0.463025 0.708188 -0.157528 0.051 Uiso 1 1 calc R U . . .
C01U C 0.146(3) 0.2272(9) 0.410(4) 0.046(4) Uani 1 1 d . U . . .
H01U H 0.152543 0.203449 0.419824 0.055 Uiso 1 1 calc R U . . .
C01V C 0.034(3) 0.5052(9) 0.531(5) 0.058(7) Uani 1 1 d . U . . .
H01V H -0.044753 0.497928 0.430264 0.070 Uiso 1 1 calc R U . . .
C01W C 0.250(2) 0.2848(7) 0.506(3) 0.037(5) Uani 1 1 d . U . . .
C01Y C 0.135(2) 0.4815(7) 0.627(4) 0.044(6) Uani 1 1 d . U . . .
H01Y H 0.119306 0.458251 0.599107 0.053 Uiso 1 1 calc R U . . .
C01Z C 0.017(2) 0.2442(7) 0.291(4) 0.036(5) Uani 1 1 d . U . . .
C020 C 0.260(3) 0.2491(8) 0.509(4) 0.046(4) Uani 1 1 d . U . . .
C021 C -0.362(3) 0.6637(8) -0.108(5) 0.063(7) Uani 1 1 d . U . . .
H021 H -0.440133 0.650468 -0.177608 0.075 Uiso 1 1 calc R U . . .
C022 C -0.101(2) 0.2241(8) 0.188(3) 0.038(5) Uani 1 1 d . U . . .
H022 H -0.096573 0.200276 0.196007 0.046 Uiso 1 1 calc R U . . .
Cl1A Cl -0.6712(12) 0.5370(3) -0.6221(17) 0.099(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 N00L 2.363(18) . ?
Cd01 N01E 2.41(2) . ?
Cd01 Cl0A 2.520(5) . ?
Cd01 Cl06 2.529(7) . ?
Cd01 Cl07 2.717(6) 1_556 ?
Cd01 Cl05 2.759(6) . ?
Cd02 N00J 2.33(2) . ?
Cd02 N00U 2.372(18) . ?
Cd02 Cl07 2.524(6) . ?
Cd02 Cl05 2.572(5) . ?
Cd02 Cl0A 2.646(6) . ?
Cd02 Cl06 2.783(7) 1_554 ?
Cd03 N00S 2.37(2) . ?
Cd03 N00T 2.384(18) . ?
Cd03 Cl09 2.545(6) . ?
Cd03 Cl0D 2.569(5) . ?
Cd03 Cl08 2.665(6) . ?
Cd03 Cl0C 2.802(7) 1_556 ?
Cd04 N00H 2.340(19) . ?
Cd04 N00R 2.393(18) . ?
Cd04 Cl08 2.518(5) . ?
Cd04 Cl0C 2.563(7) . ?
Cd04 Cl09 2.702(7) 1_554 ?
Cd04 Cl0D 2.790(6) . ?
Cl0B C01O 1.76(2) . ?
Cl0E C020 1.74(3) . ?
Cl0F C01F 1.74(3) . ?
N00H C012 1.38(2) . ?
N00H C00P 1.40(2) . ?
Cl1 C01H 1.76(3) . ?
N00J C01G 1.31(2) . ?
N00J C01K 1.39(3) . ?
C00K C010 1.36(3) . ?
C00K C00M 1.41(3) . ?
N00L C01P 1.31(3) . ?
N00L C01N 1.32(3) . ?
C00M C00P 1.43(3) . ?
C00M C01B 1.43(3) . ?
C00N N00S 1.35(3) . ?
C00N C00Q 1.42(2) . ?
C00N C00V 1.48(3) . ?
C00O C00X 1.38(3) . ?
C00O C01S 1.43(3) . ?
C00P C00W 1.36(3) . ?
C00Q N00T 1.36(3) . ?
C00Q C011 1.41(3) . ?
N00R C00W 1.35(3) . ?
N00R C017 1.33(3) . ?
N00S C00Y 1.34(3) . ?
N00T C01C 1.36(2) . ?
N00U C01A 1.30(3) . ?
N00U C01J 1.33(3) . ?
C00V C01Y 1.39(3) . ?
C00V C01H 1.44(3) . ?
C00W C015 1.41(3) . ?
C00X C01G 1.48(3) . ?
C00Y C01V 1.26(4) . ?
C00Z N01E 1.27(3) . ?
C00Z C013 1.54(4) . ?
C010 C012 1.25(3) . ?
C011 C019 1.36(3) . ?
C011 C01F 1.51(4) . ?
C013 C022 1.38(3) . ?
C014 C019 1.34(4) . ?
C014 C01C 1.43(3) . ?
C015 C01O 1.42(4) . ?
C015 C01T 1.42(3) . ?
C016 C01M 1.32(4) . ?
C016 C01P 1.36(4) . ?
C017 C021 1.45(4) . ?
C018 C01Q 1.36(3) . ?
C018 C01L 1.41(3) . ?
C018 Cl1A 1.77(2) . ?
C01A C01I 1.37(3) . ?
C01B C01O 1.29(3) . ?
C01D N01E 1.31(3) . ?
C01D C01Z 1.35(4) . ?
C01D C01N 1.53(3) . ?
C01F C01H 1.29(4) . ?
C01I C01R 1.39(4) . ?
C01J C01Q 1.46(3) . ?
C01J C01K 1.48(3) . ?
C01K C01S 1.33(3) . ?
C01L C01S 1.43(3) . ?
C01M C01W 1.43(3) . ?
C01N C01W 1.42(3) . ?
C01Q C01R 1.49(3) . ?
C01T C021 1.34(4) . ?
C01U C020 1.42(4) . ?
C01U C01Z 1.45(3) . ?
C01V C01Y 1.37(4) . ?
C01W C020 1.39(4) . ?
C01Z C022 1.41(3) . ?

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
N00L Cd01 N01E 69.7(7) . . ?
N00L Cd01 Cl0A 162.9(6) . . ?
N01E Cd01 Cl0A 99.0(5) . . ?
N00L Cd01 Cl06 90.5(6) . . ?
N01E Cd01 Cl06 153.1(5) . . ?
Cl0A Cd01 Cl06 103.9(2) . . ?
N00L Cd01 Cl07 99.5(6) . 1_556 ?
N01E Cd01 Cl07 80.8(4) . 1_556 ?
Cl0A Cd01 Cl07 91.06(19) . 1_556 ?
Cl06 Cd01 Cl07 84.9(2) . 1_556 ?
N00L Cd01 Cl05 85.7(6) . . ?
N01E Cd01 Cl05 96.4(4) . . ?
Cl0A Cd01 Cl05 82.82(18) . . ?
Cl06 Cd01 Cl05 100.2(2) . . ?
Cl07 Cd01 Cl05 172.82(17) 1_556 . ?
N00J Cd02 N00U 70.4(7) . . ?
N00J Cd02 Cl07 156.2(5) . . ?
N00U Cd02 Cl07 88.9(6) . . ?
N00J Cd02 Cl05 94.1(4) . . ?
N00U Cd02 Cl05 161.5(6) . . ?
Cl07 Cd02 Cl05 108.2(2) . . ?
N00J Cd02 Cl0A 94.7(5) . . ?
N00U Cd02 Cl0A 87.1(5) . . ?
Cl07 Cd02 Cl0A 95.8(2) . . ?
Cl05 Cd02 Cl0A 84.11(18) . . ?
N00J Cd02 Cl06 84.8(5) . 1_554 ?
N00U Cd02 Cl06 90.1(6) . 1_554 ?
Cl07 Cd02 Cl06 83.6(2) . 1_554 ?
Cl05 Cd02 Cl06 98.8(2) . 1_554 ?
Cl0A Cd02 Cl06 177.08(19) . 1_554 ?
N00S Cd03 N00T 70.8(6) . . ?
N00S Cd03 Cl09 156.9(5) . . ?
N00T Cd03 Cl09 88.8(5) . . ?
N00S Cd03 Cl0D 93.5(5) . . ?
N00T Cd03 Cl0D 161.7(5) . . ?
Cl09 Cd03 Cl0D 108.3(2) . . ?
N00S Cd03 Cl08 94.6(5) . . ?
N00T Cd03 Cl08 87.4(5) . . ?
Cl09 Cd03 Cl08 95.2(2) . . ?
Cl0D Cd03 Cl08 84.63(18) . . ?
N00S Cd03 Cl0C 85.6(5) . 1_556 ?
N00T Cd03 Cl0C 90.7(5) . 1_556 ?
Cl09 Cd03 Cl0C 83.7(2) . 1_556 ?
Cl0D Cd03 Cl0C 97.5(2) . 1_556 ?
Cl08 Cd03 Cl0C 177.84(18) . 1_556 ?
N00H Cd04 N00R 69.3(6) . . ?
N00H Cd04 Cl08 96.2(4) . . ?
N00R Cd04 Cl08 161.0(6) . . ?
N00H Cd04 Cl0C 154.9(5) . . ?
N00R Cd04 Cl0C 92.3(6) . . ?
Cl08 Cd04 Cl0C 105.0(3) . . ?
N00H Cd04 Cl09 81.0(5) . 1_554 ?
N00R Cd04 Cl09 99.1(5) . 1_554 ?
Cl08 Cd04 Cl09 90.15(19) . 1_554 ?
Cl0C Cd04 Cl09 85.5(2) . 1_554 ?
N00H Cd04 Cl0D 96.4(5) . . ?
N00R Cd04 Cl0D 86.5(5) . . ?
Cl08 Cd04 Cl0D 83.03(17) . . ?
Cl0C Cd04 Cl0D 99.4(2) . . ?
Cl09 Cd04 Cl0D 172.44(18) 1_554 . ?
Cd02 Cl05 Cd01 94.09(17) . . ?
Cd01 Cl06 Cd02 93.8(2) . 1_556 ?
Cd02 Cl07 Cd01 95.5(2) . 1_554 ?
Cd04 Cl08 Cd03 97.78(17) . . ?
Cd03 Cl09 Cd04 95.73(19) . 1_556 ?
Cd01 Cl0A Cd02 98.15(18) . . ?
Cd04 Cl0C Cd03 92.9(2) . 1_554 ?
Cd03 Cl0D Cd04 93.50(16) . . ?
C012 N00H C00P 114.3(18) . . ?
C012 N00H Cd04 129.3(13) . . ?
C00P N00H Cd04 115.3(13) . . ?
C01G N00J C01K 116(2) . . ?
C01G N00J Cd02 123.9(16) . . ?
C01K N00J Cd02 119.8(14) . . ?
C010 C00K C00M 118(3) . . ?
C01P N00L C01N 118(2) . . ?
C01P N00L Cd01 124(2) . . ?
C01N N00L Cd01 118.0(13) . . ?
C00P C00M C00K 119(2) . . ?
C00P C00M C01B 118(2) . . ?
C00K C00M C01B 123(3) . . ?
N00S C00N C00Q 122(2) . . ?
N00S C00N C00V 119.8(17) . . ?
C00Q C00N C00V 118.0(18) . . ?
C00X C00O C01S 120(2) . . ?
C00M C00P C00W 120.1(18) . . ?
C00M C00P N00H 119.1(17) . . ?
C00W C00P N00H 121(2) . . ?
N00T C00Q C011 120.0(18) . . ?
N00T C00Q C00N 116.9(17) . . ?
C011 C00Q C00N 123(2) . . ?
C00W N00R C017 121(2) . . ?
C00W N00R Cd04 117.4(13) . . ?
C017 N00R Cd04 121.4(19) . . ?
C00Y N00S C00N 118(2) . . ?
C00Y N00S Cd03 127.5(15) . . ?
C00N N00S Cd03 113.9(13) . . ?
C01C N00T C00Q 117.9(18) . . ?
C01C N00T Cd03 126.3(15) . . ?
C00Q N00T Cd03 115.5(11) . . ?
C01A N00U C01J 121(2) . . ?
C01A N00U Cd02 123(2) . . ?
C01J N00U Cd02 115.5(14) . . ?
C01Y C00V C00N 116(2) . . ?
C01Y C00V C01H 127(2) . . ?
C00N C00V C01H 117.3(19) . . ?
N00R C00W C00P 116.7(18) . . ?
N00R C00W C015 122.6(19) . . ?
C00P C00W C015 120(2) . . ?
C00O C00X C01G 117(2) . . ?
C01V C00Y N00S 125(2) . . ?
N01E C00Z C013 116(2) . . ?
C012 C010 C00K 121(2) . . ?
C019 C011 C00Q 121(2) . . ?
C019 C011 C01F 122(2) . . ?
C00Q C011 C01F 116(2) . . ?
C010 C012 N00H 128.2(19) . . ?
C022 C013 C00Z 119(2) . . ?
C019 C014 C01C 119(2) . . ?
C00W C015 C01O 118(2) . . ?
C00W C015 C01T 116(2) . . ?
C01O C015 C01T 126(2) . . ?
C01M C016 C01P 122(3) . . ?
N00R C017 C021 119(3) . . ?
C01Q C018 C01L 126.4(19) . . ?
C01Q C018 Cl1A 117.8(17) . . ?
C01L C018 Cl1A 115.8(17) . . ?
C014 C019 C011 119(2) . . ?
N00U C01A C01I 123(3) . . ?
C01O C01B C00M 121(3) . . ?
N00T C01C C014 121(2) . . ?
N01E C01D C01Z 126(2) . . ?
N01E C01D C01N 116(2) . . ?
C01Z C01D C01N 118(2) . . ?
C00Z N01E C01D 124(2) . . ?
C00Z N01E Cd01 118.2(17) . . ?
C01D N01E Cd01 118.2(15) . . ?
C01H C01F C011 121(2) . . ?
C01H C01F Cl0F 128(2) . . ?
C011 C01F Cl0F 110.7(19) . . ?
N00J C01G C00X 123(2) . . ?
C01F C01H C00V 124(3) . . ?
C01F C01H Cl1 118(2) . . ?
C00V C01H Cl1 117.3(19) . . ?
C01A C01I C01R 121(2) . . ?
N00U C01J C01Q 123(2) . . ?
N00U C01J C01K 121.9(19) . . ?
C01Q C01J C01K 115(2) . . ?
C01S C01K N00J 126(2) . . ?
C01S C01K C01J 122(2) . . ?
N00J C01K C01J 112(2) . . ?
C01S C01L C018 114(2) . . ?
C016 C01M C01W 119(2) . . ?
N00L C01N C01W 124(2) . . ?
N00L C01N C01D 118.4(18) . . ?
C01W C01N C01D 117(2) . . ?
C01B C01O C015 123(2) . . ?
C01B C01O Cl0B 120(2) . . ?
C015 C01O Cl0B 116.2(17) . . ?
N00L C01P C016 122(3) . . ?
C018 C01Q C01R 127(2) . . ?
C018 C01Q C01J 119(2) . . ?
C01R C01Q C01J 113(2) . . ?
C01I C01R C01Q 118(2) . . ?
C01K C01S C01L 124(2) . . ?
C01K C01S C00O 117(2) . . ?
C01L C01S C00O 118(2) . . ?
C021 C01T C015 121(2) . . ?
C020 C01U C01Z 116(3) . . ?
C00Y C01V C01Y 122(3) . . ?
C01M C01W C020 125(2) . . ?
C01M C01W C01N 114(3) . . ?
C020 C01W C01N 121(2) . . ?
C01V C01Y C00V 119(3) . . ?
C022 C01Z C01D 117(2) . . ?
C022 C01Z C01U 119(3) . . ?
C01D C01Z C01U 124(2) . . ?
C01U C020 C01W 123(2) . . ?
C01U C020 Cl0E 114(2) . . ?
C01W C020 Cl0E 123(2) . . ?
C01T C021 C017 120(2) . . ?
C01Z C022 C013 119(3) . . ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.178


# start Validation Reply Form
_vrf_PLAT342_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.  
RESPONSE: This alert was due to the limited quality of the single crystal.
;
# end Validation Reply Form

