# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_szx_PAP_70m
_database_code_depnum_ccdc_archive 'CCDC 2429800'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         538.94

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.8985(11)
_cell_length_b                   9.7134(9)
_cell_length_c                   15.8906(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2299.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.4575
_cell_measurement_theta_max      29.4822
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104

_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            36003
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             3402
_reflns_number_gt                2391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2184
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.969
_refine_ls_number_reflns         3402
_refine_ls_number_parameters     266
_refine_ls_number_restraints     327
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+11.5518P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.693
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3329(10) 0.0851(11) 0.6013(8) 0.027(2) Uani d U P DG 0.265(7) A -1
H H1 0.342692 -0.007855 0.585157 0.033000 Uiso calc U P R 0.265(7) A -1
C C2 0.2978(8) 0.1149(15) 0.6803(7) 0.026(2) Uani d U P DG 0.265(7) A -1
H H2 0.283713 0.042339 0.718143 0.031000 Uiso calc U P R 0.265(7) A -1
C C3 0.2834(7) 0.2509(17) 0.7039(5) 0.023(2) Uani d U P DG 0.265(7) A -1
H H3 0.259485 0.271282 0.757940 0.027000 Uiso calc U P R 0.265(7) A -1
C C4 0.3041(9) 0.3571(13) 0.6486(8) 0.025(2) Uani d U P DG 0.265(7) A -1
H H4 0.294235 0.450032 0.664751 0.030000 Uiso calc U P R 0.265(7) A -1
C C5 0.3391(9) 0.3273(12) 0.5696(7) 0.024(2) Uani d U P DG 0.265(7) A -1
H H5 0.353214 0.399841 0.531764 0.029000 Uiso calc U P R 0.265(7) A -1
C C6 0.3535(8) 0.1913(13) 0.5460(5) 0.021(2) Uani d U P DG 0.265(7) A -1
C C7 0.404(3) 0.150(3) 0.4661(13) 0.024(3) Uani d U P D 0.265(7) A -1
H H7A 0.466200 0.125724 0.481319 0.029000 Uiso calc U P R 0.265(7) A -1
H H7B 0.375193 0.066127 0.442598 0.029000 Uiso calc U P R 0.265(7) A -1
C C1A 0.3439(10) 0.1267(14) 0.6216(8) 0.024(2) Uani d U P DG 0.235(7) A -2
H H1A 0.368176 0.036301 0.620248 0.028000 Uiso calc U P R 0.235(7) A -2
C C2A 0.3026(10) 0.1752(17) 0.6942(6) 0.024(2) Uani d U P DG 0.235(7) A -2
H H2A 0.298601 0.117942 0.742473 0.028000 Uiso calc U P R 0.235(7) A -2
C C3A 0.2671(10) 0.3075(17) 0.6961(6) 0.025(2) Uani d U P DG 0.235(7) A -2
H H3A 0.238823 0.340653 0.745684 0.030000 Uiso calc U P R 0.235(7) A -2
C C4A 0.2729(10) 0.3913(13) 0.6254(9) 0.028(2) Uani d U P DG 0.235(7) A -2
H H4A 0.248617 0.481723 0.626671 0.033000 Uiso calc U P R 0.235(7) A -2
C C5A 0.3142(11) 0.3428(14) 0.5528(7) 0.024(2) Uani d U P DG 0.235(7) A -2
H H5A 0.318192 0.400083 0.504445 0.029000 Uiso calc U P R 0.235(7) A -2
C C6A 0.3497(11) 0.2105(14) 0.5509(6) 0.021(2) Uani d U P DG 0.235(7) A -2
C C7A 0.392(3) 0.146(3) 0.4727(16) 0.023(4) Uani d U P D 0.235(7) A -2
H H7AB 0.358710 0.062141 0.458749 0.034000 Uiso d U P R 0.235(7) A -2
H H7AC 0.455048 0.123085 0.483194 0.034000 Uiso d U P R 0.235(7) A -2
C C8 0.4784(3) 0.3401(6) 0.4044(3) 0.0296(18) Uani d . P G 0.500000 A -1
H H8 0.522224 0.334159 0.447692 0.036000 Uiso calc U P R 0.500000 A -1
C C9 0.4871(3) 0.4385(5) 0.3414(3) 0.0283(17) Uani d . P G 0.500000 A -1
H H9 0.536716 0.499852 0.341665 0.034000 Uiso calc U P R 0.500000 A -1
C C10 0.4230(4) 0.4472(5) 0.2780(3) 0.0231(15) Uani d . P G 0.500000 A -1
C C11 0.3503(3) 0.3574(7) 0.2776(3) 0.0256(17) Uani d . P G 0.500000 A -1
H H11 0.306559 0.363348 0.234303 0.031000 Uiso calc U P R 0.500000 A -1
C C12 0.3417(3) 0.2590(7) 0.3406(3) 0.0307(18) Uani d . P G 0.500000 A -1
H H12 0.292065 0.197654 0.340328 0.037000 Uiso calc U P R 0.500000 A -1
N N1 0.4058(3) 0.2503(6) 0.4040(2) 0.0280(15) Uani d . P G 0.500000 A -1
C C13 0.5168(3) 0.7371(5) 0.1439(3) 0.0302(18) Uani d . P G 0.500000 A -1
H H13 0.559765 0.808985 0.148385 0.036000 Uiso calc U P R 0.500000 A -1
C C14 0.5005(3) 0.6513(6) 0.2122(2) 0.0250(16) Uani d . P G 0.500000 A -1
H H14 0.532308 0.664443 0.263343 0.030000 Uiso calc U P R 0.500000 A -1
C C15 0.4375(4) 0.5462(5) 0.2056(3) 0.0229(16) Uani d . P G 0.500000 A -1
C C16 0.3909(4) 0.5269(5) 0.1308(3) 0.0292(18) Uani d . P G 0.500000 A -1
H H16 0.347937 0.455052 0.126264 0.035000 Uiso calc U P R 0.500000 A -1
C C17 0.4072(4) 0.6128(6) 0.0625(2) 0.0311(19) Uani d . P G 0.500000 A -1
H H17 0.375393 0.599592 0.011305 0.037000 Uiso calc U P R 0.500000 A -1
N N2 0.4702(3) 0.7179(5) 0.0690(2) 0.028(2) Uani d . P G 0.500000 A -1
C C18 0.4910(8) 0.8055(11) -0.0044(6) 0.037(2) Uani d . P . 0.500000 A -1
H H18A 0.550027 0.849895 0.004399 0.045000 Uiso calc U P R 0.500000 A -1
H H18B 0.445285 0.879183 -0.008625 0.045000 Uiso calc U P R 0.500000 A -1
C C19 0.4931(4) 0.7261(8) -0.0862(3) 0.029(3) Uani d . P G 0.500000 A -1
C C20 0.4263(3) 0.7467(8) -0.1460(3) 0.0346(19) Uani d . P G 0.500000 A -1
H H20 0.379874 0.811573 -0.135756 0.041000 Uiso calc U P R 0.500000 A -1
C C21 0.4276(3) 0.6725(8) -0.2208(3) 0.038(2) Uani d . P G 0.500000 A -1
H H21 0.381936 0.686601 -0.261634 0.046000 Uiso calc U P R 0.500000 A -1
C C22 0.4955(4) 0.5776(7) -0.2358(3) 0.038(2) Uani d . P G 0.500000 A -1
H H22 0.496379 0.526853 -0.286860 0.045000 Uiso calc U P R 0.500000 A -1
C C23 0.5623(4) 0.5569(6) -0.1760(4) 0.039(2) Uani d . P G 0.500000 A -1
H H23 0.608760 0.492074 -0.186208 0.046000 Uiso calc U P R 0.500000 A -1
C C24 0.5611(3) 0.6312(7) -0.1012(3) 0.0317(19) Uani d . P G 0.500000 A -1
H H24 0.606700 0.617044 -0.060330 0.038000 Uiso calc U P R 0.500000 A -1
Cl Cl1 0.41765(13) 0.750000 0.39676(12) 0.0888(12) Uani d T P S 1.000000 . .
Cl Cl2 0.20434(7) 0.55812(12) 0.41107(7) 0.0305(3) Uani d . . . 1.000000 . .
Cl Cl3 0.29152(12) 0.750000 0.59250(10) 0.0551(7) Uani d T P S 1.000000 . .
Ni Ni1 0.27972(5) 0.750000 0.45099(5) 0.0245(2) Uani d T P S 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.390000 ?
C1 C6 . 1.390000 ?
C2 C3 . 1.390000 ?
C3 C4 . 1.390000 ?
C4 C5 . 1.390000 ?
C5 C6 . 1.390000 ?
C6 C7 . 1.528(12) ?
C7 N1 . 1.39(2) ?
C1A C2A . 1.390000 ?
C1A C6A . 1.390000 ?
C2A C3A . 1.390000 ?
C3A C4A . 1.390000 ?
C4A C5A . 1.390000 ?
C5A C6A . 1.390000 ?
C6A C7A . 1.527(12) ?
C8 C9 . 1.390000 ?
C8 N1 . 1.390000 ?
C9 C10 . 1.390000 ?
C10 C11 . 1.390000 ?
C10 C15 . 1.515(5) ?
C11 C12 . 1.390000 ?
C12 N1 . 1.390000 ?
C13 C14 . 1.390000 ?
C13 N2 . 1.390000 ?
C14 C15 . 1.390000 ?
C15 C16 . 1.390000 ?
C16 C17 . 1.390000 ?
C17 N2 . 1.390000 ?
N2 C18 . 1.477(10) ?
C18 C19 . 1.512(10) ?
C19 C20 . 1.390000 ?
C19 C24 . 1.390000 ?
C20 C21 . 1.390000 ?
C21 C22 . 1.390000 ?
C22 C23 . 1.390000 ?
C23 C24 . 1.390000 ?
Cl1 Ni1 . 2.228(2) ?
Cl2 Ni1 . 2.2666(12) ?
Cl3 Ni1 . 2.2555(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.000000 ?
C3 C2 C1 . . 120.000000 ?
C4 C3 C2 . . 120.000000 ?
C3 C4 C5 . . 120.000000 ?
C4 C5 C6 . . 120.000000 ?
C5 C6 C1 . . 120.000000 ?
C5 C6 C7 . . 123.4(9) ?
C1 C6 C7 . . 116.0(8) ?
N1 C7 C6 . . 114.6(13) ?
C2A C1A C6A . . 120.000000 ?
C3A C2A C1A . . 120.000000 ?
C4A C3A C2A . . 120.000000 ?
C3A C4A C5A . . 120.000000 ?
C4A C5A C6A . . 120.000000 ?
C5A C6A C1A . . 120.000000 ?
C5A C6A C7A . . 123.6(9) ?
C1A C6A C7A . . 116.3(8) ?
C9 C8 N1 . . 120.000000 ?
C10 C9 C8 . . 120.000000 ?
C9 C10 C11 . . 120.000000 ?
C9 C10 C15 . . 119.4(4) ?
C11 C10 C15 . . 120.4(4) ?
C12 C11 C10 . . 120.000000 ?
C11 C12 N1 . . 120.000000 ?
C7 N1 C12 . . 122.8(18) ?
C7 N1 C8 . . 117.1(18) ?
C12 N1 C8 . . 120.000000 ?
C14 C13 N2 . . 120.000000 ?
C15 C14 C13 . . 120.000000 ?
C14 C15 C16 . . 120.000000 ?
C14 C15 C10 . . 120.4(4) ?
C16 C15 C10 . . 119.5(4) ?
C17 C16 C15 . . 120.000000 ?
C16 C17 N2 . . 120.000000 ?
C17 N2 C13 . . 120.000000 ?
C17 N2 C18 . . 120.3(5) ?
C13 N2 C18 . . 119.6(5) ?
N2 C18 C19 . . 112.9(7) ?
C20 C19 C24 . . 120.000000 ?
C20 C19 C18 . . 119.9(6) ?
C24 C19 C18 . . 120.1(6) ?
C21 C20 C19 . . 120.000000 ?
C20 C21 C22 . . 120.000000 ?
C23 C22 C21 . . 120.000000 ?
C22 C23 C24 . . 120.000000 ?
C23 C24 C19 . . 120.000000 ?
Cl1 Ni1 Cl3 . . 108.28(7) ?
Cl1 Ni1 Cl2 . 7_575 110.41(4) ?
Cl3 Ni1 Cl2 . 7_575 108.52(4) ?
Cl1 Ni1 Cl2 . . 110.41(4) ?
Cl3 Ni1 Cl2 . . 108.52(4) ?
Cl2 Ni1 Cl2 7_575 . 110.63(7) ?



####################################################################### 
# 
# 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_sumod38m
_database_code_depnum_ccdc_archive 'CCDC 2429804'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 Fe N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         536.08
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   15.9309(13)
_cell_length_b                   15.5089(14)
_cell_length_c                   9.4926(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2345.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.5156
_cell_measurement_theta_max      28.8083
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096

_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CMOS detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            64447
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             9465
_reflns_number_gt                7064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.830
_reflns_Friedel_fraction_full    0.995

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0737
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         9465
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+0.3770P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2477 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(9)

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'
Fe Fe 0.3463 0.8444 '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'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.05540(18) 0.42965(19) 0.8637(3) 0.0253(6) Uani d . . . 1 . .
H H1 0.106469 0.442984 0.910598 0.030000 Uiso calc U . R 1 . .
C C2 0.0163(2) 0.35090(19) 0.8877(3) 0.0318(7) Uani d . . . 1 . .
H H2 0.039894 0.310990 0.952499 0.038000 Uiso calc U . R 1 . .
C C3 -0.0572(2) 0.33076(19) 0.8170(3) 0.0328(7) Uani d . . . 1 . .
H H3 -0.083808 0.276815 0.832850 0.039000 Uiso calc U . R 1 . .
C C4 -0.09177(19) 0.3890(2) 0.7235(3) 0.0310(7) Uani d . . . 1 . .
H H4 -0.141528 0.374680 0.673589 0.037000 Uiso calc U . R 1 . .
C C5 -0.05392(17) 0.46826(19) 0.7027(3) 0.0250(6) Uani d . . . 1 . .
H H5 -0.078814 0.508961 0.640637 0.030000 Uiso calc U . R 1 . .
C C6 0.02020(16) 0.48866(17) 0.7718(3) 0.0211(5) Uani d . . . 1 . .
C C7 0.0624(2) 0.57397(18) 0.7452(3) 0.0296(7) Uani d . . . 1 . .
H H7A 0.019490 0.616641 0.716421 0.036000 Uiso calc U . R 1 . .
H H7B 0.088137 0.594547 0.833971 0.036000 Uiso calc U . R 1 . .
C C8 0.14133(16) 0.49851(17) 0.5541(3) 0.0191(5) Uani d . . . 1 . .
H H8 0.106739 0.449350 0.568000 0.023000 Uiso calc U . R 1 . .
C C9 0.20324(15) 0.49636(16) 0.4534(3) 0.0171(5) Uani d . . . 1 . .
H H9 0.211265 0.445822 0.398504 0.021000 Uiso calc U . R 1 . .
C C10 0.25432(15) 0.56814(15) 0.4316(2) 0.0143(5) Uani d . . . 1 . .
C C11 0.23949(16) 0.64049(17) 0.5140(3) 0.0191(5) Uani d . . . 1 . .
H H11 0.272779 0.690740 0.501564 0.023000 Uiso calc U . R 1 . .
C C12 0.17684(16) 0.63973(17) 0.6136(3) 0.0199(5) Uani d . . . 1 . .
H H12 0.167161 0.689634 0.669283 0.024000 Uiso calc U . R 1 . .
C C13 0.32137(14) 0.56797(15) 0.3226(2) 0.0146(5) Uani d . . . 1 . .
C C14 0.33170(15) 0.49920(17) 0.2306(3) 0.0188(5) Uani d . . . 1 . .
H H14 0.294476 0.451423 0.234947 0.023000 Uiso calc U . R 1 . .
C C15 0.39568(16) 0.49994(17) 0.1330(3) 0.0194(5) Uani d . . . 1 . .
H H15 0.402023 0.452721 0.070176 0.023000 Uiso calc U . R 1 . .
C C16 0.43910(16) 0.63562(17) 0.2096(3) 0.0202(5) Uani d . . . 1 . .
H H16 0.475752 0.683594 0.200176 0.024000 Uiso calc U . R 1 . .
C C17 0.37637(15) 0.63771(15) 0.3088(3) 0.0184(5) Uani d . . . 1 . .
H H17 0.370340 0.686644 0.368106 0.022000 Uiso calc U . R 1 . .
C C18 0.52041(16) 0.56513(18) 0.0223(3) 0.0217(5) Uani d . . . 1 . .
H H18A 0.506871 0.602650 -0.058957 0.026000 Uiso calc U . R 1 . .
H H18B 0.528348 0.505640 -0.013091 0.026000 Uiso calc U . R 1 . .
C C19 0.60022(16) 0.59600(17) 0.0913(3) 0.0190(5) Uani d . . . 1 . .
C C20 0.63198(16) 0.55331(18) 0.2089(3) 0.0217(5) Uani d . . . 1 . .
H H20 0.604600 0.502992 0.242772 0.026000 Uiso calc U . R 1 . .
C C21 0.70316(16) 0.58349(17) 0.2770(3) 0.0246(6) Uani d . . . 1 . .
H H21 0.723710 0.554790 0.358444 0.030000 Uiso calc U . R 1 . .
C C22 0.74423(18) 0.65595(18) 0.2255(4) 0.0282(6) Uani d . . . 1 . .
H H22 0.793012 0.676832 0.271904 0.034000 Uiso calc U . R 1 . .
C C23 0.71443(17) 0.69777(18) 0.1072(4) 0.0298(7) Uani d . . . 1 . .
H H23 0.743481 0.746486 0.071047 0.036000 Uiso calc U . R 1 . .
C C24 0.64183(17) 0.66859(18) 0.0408(3) 0.0264(6) Uani d . . . 1 . .
H H24 0.620672 0.698293 -0.039232 0.032000 Uiso calc U . R 1 . .
Cl Cl1 0.29213(4) 0.62818(4) 0.89833(7) 0.02292(13) Uani d . . . 1 . .
Cl Cl2 0.44630(4) 0.80019(4) 0.97788(7) 0.02121(13) Uani d . . . 1 . .
Cl Cl3 0.47505(4) 0.66792(5) 0.64727(8) 0.03083(16) Uani d . . . 1 . .
Cl Cl4 0.30868(4) 0.83136(4) 0.65474(7) 0.02309(13) Uani d . . . 1 . .
Fe Fe1 0.37757(2) 0.73175(2) 0.79713(4) 0.01735(8) Uani d . . . 1 . .
N N1 0.12910(12) 0.56926(13) 0.6331(2) 0.0176(4) Uani d . . . 1 . .
N N2 0.44933(12) 0.56686(14) 0.1258(2) 0.0168(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.383(4) ?
C1 C2 . 1.390(4) ?
C2 C3 . 1.385(5) ?
C3 C4 . 1.381(5) ?
C4 C5 . 1.383(4) ?
C5 C6 . 1.387(4) ?
C6 C7 . 1.506(4) ?
C7 N1 . 1.505(3) ?
C8 N1 . 1.343(3) ?
C8 C9 . 1.374(3) ?
C9 C10 . 1.394(3) ?
C10 C11 . 1.388(3) ?
C10 C13 . 1.487(3) ?
C11 C12 . 1.375(4) ?
C12 N1 . 1.344(3) ?
C13 C14 . 1.388(3) ?
C13 C17 . 1.398(3) ?
C14 C15 . 1.377(3) ?
C15 N2 . 1.346(3) ?
C16 N2 . 1.340(3) ?
C16 C17 . 1.374(4) ?
C18 N2 . 1.499(3) ?
C18 C19 . 1.508(4) ?
C19 C24 . 1.392(4) ?
C19 C20 . 1.393(4) ?
C20 C21 . 1.387(4) ?
C21 C22 . 1.389(4) ?
C22 C23 . 1.381(5) ?
C23 C24 . 1.393(4) ?
Cl1 Fe1 . 2.3143(7) ?
Cl2 Fe1 . 2.2955(7) ?
Cl3 Fe1 . 2.3271(8) ?
Cl4 Fe1 . 2.3277(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 120.2(3) ?
C3 C2 C1 . . 119.8(3) ?
C4 C3 C2 . . 120.1(3) ?
C3 C4 C5 . . 119.9(3) ?
C4 C5 C6 . . 120.4(3) ?
C1 C6 C5 . . 119.5(3) ?
C1 C6 C7 . . 120.4(3) ?
C5 C6 C7 . . 120.1(3) ?
N1 C7 C6 . . 113.0(2) ?
N1 C8 C9 . . 120.8(2) ?
C8 C9 C10 . . 120.2(2) ?
C11 C10 C9 . . 117.5(2) ?
C11 C10 C13 . . 121.1(2) ?
C9 C10 C13 . . 121.4(2) ?
C12 C11 C10 . . 120.3(2) ?
N1 C12 C11 . . 120.8(2) ?
C14 C13 C17 . . 117.5(2) ?
C14 C13 C10 . . 121.6(2) ?
C17 C13 C10 . . 120.9(2) ?
C15 C14 C13 . . 120.3(2) ?
N2 C15 C14 . . 120.7(2) ?
N2 C16 C17 . . 120.9(2) ?
C16 C17 C13 . . 120.1(2) ?
N2 C18 C19 . . 110.3(2) ?
C24 C19 C20 . . 119.2(3) ?
C24 C19 C18 . . 120.6(2) ?
C20 C19 C18 . . 120.2(2) ?
C21 C20 C19 . . 120.7(3) ?
C20 C21 C22 . . 119.6(3) ?
C23 C22 C21 . . 120.3(3) ?
C22 C23 C24 . . 120.1(3) ?
C19 C24 C23 . . 120.1(3) ?
Cl2 Fe1 Cl1 . . 106.93(3) ?
Cl2 Fe1 Cl3 . . 109.59(3) ?
Cl1 Fe1 Cl3 . . 110.54(3) ?
Cl2 Fe1 Cl4 . . 110.61(3) ?
Cl1 Fe1 Cl4 . . 115.11(3) ?
Cl3 Fe1 Cl4 . . 104.01(3) ?
C8 N1 C12 . . 120.3(2) ?
C8 N1 C7 . . 122.5(2) ?
C12 N1 C7 . . 117.2(2) ?
C16 N2 C15 . . 120.4(2) ?
C16 N2 C18 . . 119.7(2) ?
C15 N2 C18 . . 119.9(2) ?



####################################################################### 
# 
# 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_szx_PAP_53m
_database_code_depnum_ccdc_archive 'CCDC 2429801'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 Mn N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         535.17
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.0091(10)
_cell_length_b                   15.5747(9)
_cell_length_c                   9.4278(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2350.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.5253
_cell_measurement_theta_max      34.3903
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092

_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            40331
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         36.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             10157
_reflns_number_gt                8031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     0.779
_reflns_Friedel_fraction_full    0.994

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1041
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_number_reflns         10157
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.870
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.134(18)

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'
Mn Mn 0.3368 0.7283 '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'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.02228(17) 0.51025(16) 0.7715(3) 0.0203(5) Uani d . . . 1 . .
C C2 -0.05211(17) 0.52973(19) 0.7038(3) 0.0240(6) Uani d . . . 1 . .
H H2 -0.077366 0.488758 0.642692 0.029000 Uiso calc U . R 1 . .
C C3 -0.0899(2) 0.6089(2) 0.7249(4) 0.0301(7) Uani d . . . 1 . .
H H3 -0.139817 0.622750 0.675536 0.036000 Uiso calc U . R 1 . .
C C4 -0.0550(2) 0.66771(19) 0.8178(4) 0.0319(7) Uani d . . . 1 . .
H H4 -0.081555 0.721396 0.833638 0.038000 Uiso calc U . R 1 . .
C C5 0.0189(2) 0.64814(19) 0.8878(4) 0.0304(7) Uani d . . . 1 . .
H H5 0.042739 0.688114 0.952245 0.036000 Uiso calc U . R 1 . .
C C6 0.05792(19) 0.5696(2) 0.8631(3) 0.0245(6) Uani d . . . 1 . .
H H6 0.109155 0.556602 0.909171 0.029000 Uiso calc U . R 1 . .
C C7 0.0642(2) 0.42543(18) 0.7451(4) 0.0277(6) Uani d . . . 1 . .
H H7A 0.021383 0.382805 0.716919 0.033000 Uiso calc U . R 1 . .
H H7B 0.090095 0.405248 0.834399 0.033000 Uiso calc U . R 1 . .
C C8 0.17556(17) 0.35843(16) 0.6089(3) 0.0198(5) Uani d . . . 1 . .
H H8 0.164818 0.308286 0.663315 0.024000 Uiso calc U . R 1 . .
C C9 0.23726(17) 0.35745(17) 0.5079(3) 0.0183(5) Uani d . . . 1 . .
H H9 0.268365 0.306406 0.492068 0.022000 Uiso calc U . R 1 . .
C C10 0.25462(16) 0.43051(15) 0.4287(3) 0.0152(4) Uani d . . . 1 . .
C C11 0.20563(16) 0.50332(16) 0.4538(3) 0.0175(5) Uani d . . . 1 . .
H H11 0.214921 0.554231 0.400573 0.021000 Uiso calc U . R 1 . .
C C12 0.14412(17) 0.50124(16) 0.5552(3) 0.0188(5) Uani d . . . 1 . .
H H12 0.111075 0.550927 0.571627 0.023000 Uiso calc U . R 1 . .
C C13 0.32167(15) 0.43064(15) 0.3201(3) 0.0152(4) Uani d . . . 1 . .
C C14 0.37717(16) 0.36152(16) 0.3076(3) 0.0191(5) Uani d . . . 1 . .
H H14 0.371271 0.313034 0.367910 0.023000 Uiso calc U . R 1 . .
C C15 0.44008(17) 0.36350(16) 0.2086(3) 0.0193(5) Uani d . . . 1 . .
H H15 0.476979 0.316004 0.200090 0.023000 Uiso calc U . R 1 . .
C C16 0.39591(17) 0.49846(16) 0.1294(3) 0.0194(5) Uani d . . . 1 . .
H H16 0.402295 0.545301 0.065791 0.023000 Uiso calc U . R 1 . .
C C17 0.33206(16) 0.49888(16) 0.2263(3) 0.0189(5) Uani d . . . 1 . .
H H17 0.294567 0.546128 0.229448 0.023000 Uiso calc U . R 1 . .
C C18 0.52074(17) 0.43387(18) 0.0209(3) 0.0210(5) Uani d . . . 1 . .
H H18A 0.528761 0.493258 -0.013991 0.025000 Uiso calc U . R 1 . .
H H18B 0.507467 0.396903 -0.061534 0.025000 Uiso calc U . R 1 . .
C C19 0.59983(17) 0.40289(16) 0.0901(3) 0.0187(5) Uani d . . . 1 . .
C C20 0.64081(18) 0.32958(18) 0.0393(4) 0.0254(6) Uani d . . . 1 . .
H H20 0.619760 0.300006 -0.041217 0.030000 Uiso calc U . R 1 . .
C C21 0.71269(18) 0.30017(18) 0.1076(4) 0.0268(6) Uani d . . . 1 . .
H H21 0.741132 0.251038 0.072541 0.032000 Uiso calc U . R 1 . .
C C22 0.74256(19) 0.34231(18) 0.2261(4) 0.0266(6) Uani d . . . 1 . .
H H22 0.791015 0.321445 0.272924 0.032000 Uiso calc U . R 1 . .
C C23 0.70229(17) 0.41500(17) 0.2773(3) 0.0229(6) Uani d . . . 1 . .
H H23 0.722901 0.443485 0.359220 0.027000 Uiso calc U . R 1 . .
C C24 0.63168(16) 0.44589(18) 0.2081(3) 0.0204(5) Uani d . . . 1 . .
H H24 0.605018 0.496528 0.241335 0.024000 Uiso calc U . R 1 . .
Cl Cl1 0.28778(4) 0.37361(4) 0.89615(8) 0.02246(14) Uani d . . . 1 . .
Cl Cl2 0.44647(4) 0.19788(4) 0.97882(7) 0.02142(13) Uani d . . . 1 . .
Cl Cl3 0.30420(4) 0.16724(4) 0.64985(8) 0.02219(13) Uani d . . . 1 . .
Cl Cl4 0.47704(5) 0.33344(5) 0.64550(8) 0.02786(15) Uani d . . . 1 . .
Mn Mn1 0.37571(2) 0.26806(2) 0.79487(5) 0.01710(9) Uani d . . . 1 . .
N N1 0.13006(13) 0.42996(14) 0.6316(3) 0.0179(4) Uani d . . . 1 . .
N N2 0.44986(13) 0.43178(13) 0.1240(2) 0.0171(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.385(4) ?
C1 C6 . 1.388(4) ?
C1 C7 . 1.502(4) ?
C2 C3 . 1.387(4) ?
C3 C4 . 1.386(5) ?
C4 C5 . 1.388(5) ?
C5 C6 . 1.393(4) ?
C7 N1 . 1.505(4) ?
C8 N1 . 1.348(3) ?
C8 C9 . 1.372(4) ?
C9 C10 . 1.389(4) ?
C10 C11 . 1.399(3) ?
C10 C13 . 1.484(4) ?
C11 C12 . 1.373(4) ?
C12 N1 . 1.342(3) ?
C13 C17 . 1.393(4) ?
C13 C14 . 1.401(3) ?
C14 C15 . 1.374(4) ?
C15 N2 . 1.339(3) ?
C16 N2 . 1.352(3) ?
C16 C17 . 1.371(4) ?
C18 N2 . 1.495(3) ?
C18 C19 . 1.504(4) ?
C19 C24 . 1.395(4) ?
C19 C20 . 1.401(4) ?
C20 C21 . 1.396(5) ?
C21 C22 . 1.381(5) ?
C22 C23 . 1.389(4) ?
C23 C24 . 1.391(4) ?
Cl1 Mn1 . 2.3655(8) ?
Cl2 Mn1 . 2.3421(8) ?
Cl3 Mn1 . 2.3761(8) ?
Cl4 Mn1 . 2.3773(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.6(3) ?
C2 C1 C7 . . 120.0(3) ?
C6 C1 C7 . . 120.4(3) ?
C1 C2 C3 . . 120.2(3) ?
C4 C3 C2 . . 120.2(3) ?
C3 C4 C5 . . 119.9(3) ?
C4 C5 C6 . . 119.7(3) ?
C1 C6 C5 . . 120.3(3) ?
C1 C7 N1 . . 112.9(2) ?
N1 C8 C9 . . 120.5(2) ?
C8 C9 C10 . . 120.5(2) ?
C9 C10 C11 . . 117.5(2) ?
C9 C10 C13 . . 121.1(2) ?
C11 C10 C13 . . 121.4(2) ?
C12 C11 C10 . . 120.0(2) ?
N1 C12 C11 . . 120.9(2) ?
C17 C13 C14 . . 117.2(2) ?
C17 C13 C10 . . 121.7(2) ?
C14 C13 C10 . . 121.1(2) ?
C15 C14 C13 . . 120.3(2) ?
N2 C15 C14 . . 120.6(2) ?
N2 C16 C17 . . 120.4(2) ?
C16 C17 C13 . . 120.6(2) ?
N2 C18 C19 . . 110.5(2) ?
C24 C19 C20 . . 119.5(3) ?
C24 C19 C18 . . 120.0(2) ?
C20 C19 C18 . . 120.5(3) ?
C21 C20 C19 . . 119.7(3) ?
C22 C21 C20 . . 120.2(3) ?
C21 C22 C23 . . 120.5(3) ?
C22 C23 C24 . . 119.7(3) ?
C23 C24 C19 . . 120.3(2) ?
Cl2 Mn1 Cl1 . . 108.25(3) ?
Cl2 Mn1 Cl3 . . 110.53(3) ?
Cl1 Mn1 Cl3 . . 113.88(3) ?
Cl2 Mn1 Cl4 . . 107.97(3) ?
Cl1 Mn1 Cl4 . . 110.34(3) ?
Cl3 Mn1 Cl4 . . 105.72(3) ?
C12 N1 C8 . . 120.5(2) ?
C12 N1 C7 . . 122.5(2) ?
C8 N1 C7 . . 116.9(2) ?
C15 N2 C16 . . 120.9(2) ?
C15 N2 C18 . . 119.6(2) ?
C16 N2 C18 . . 119.5(2) ?



####################################################################### 
# 
# 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_szx_PAP_46m
_database_code_depnum_ccdc_archive 'CCDC 2429803'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 Co N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         539.16
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   15.9764(13)
_cell_length_b                   15.4921(14)
_cell_length_c                   9.4426(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2337.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9397
_cell_measurement_theta_min      2.5261
_cell_measurement_theta_max      31.5129
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100

_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            45008
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             7519
_reflns_number_gt                6385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.986

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1027
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         7519
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.9219P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(19)

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'
Co Co 0.3494 0.9721 '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'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9782(2) 0.5117(2) 0.7742(4) 0.0220(7) Uani d . . . 1 . .
C C2 0.9431(2) 0.5708(3) 0.8671(4) 0.0265(8) Uani d . . . 1 . .
H H2 0.892206 0.557419 0.914223 0.032000 Uiso calc U . R 1 . .
C C3 0.9820(3) 0.6496(3) 0.8914(5) 0.0329(10) Uani d . . . 1 . .
H H3 0.958156 0.689582 0.956095 0.040000 Uiso calc U . R 1 . .
C C4 1.0556(3) 0.6699(3) 0.8214(5) 0.0349(10) Uani d . . . 1 . .
H H4 1.082040 0.723949 0.837473 0.042000 Uiso calc U . R 1 . .
C C5 1.0905(3) 0.6112(3) 0.7277(5) 0.0323(9) Uani d . . . 1 . .
H H5 1.140489 0.625270 0.678289 0.039000 Uiso calc U . R 1 . .
C C6 1.0525(2) 0.5320(3) 0.7062(4) 0.0253(8) Uani d . . . 1 . .
H H6 1.077633 0.491123 0.644372 0.030000 Uiso calc U . R 1 . .
C C7 0.9368(3) 0.4263(3) 0.7477(5) 0.0294(9) Uani d . . . 1 . .
H H7A 0.911320 0.405424 0.836918 0.035000 Uiso calc U . R 1 . .
H H7B 0.979754 0.383805 0.718378 0.035000 Uiso calc U . R 1 . .
C C8 0.8577(2) 0.5020(3) 0.5557(4) 0.0207(7) Uani d . . . 1 . .
H H8 0.892021 0.551358 0.570145 0.025000 Uiso calc U . R 1 . .
C C9 0.7962(2) 0.5041(2) 0.4539(4) 0.0191(7) Uani d . . . 1 . .
H H9 0.788529 0.554458 0.398064 0.023000 Uiso calc U . R 1 . .
C C10 0.7450(2) 0.4324(2) 0.4324(4) 0.0154(6) Uani d . . . 1 . .
C C11 0.7598(2) 0.3595(3) 0.5150(4) 0.0201(7) Uani d . . . 1 . .
H H11 0.726844 0.309103 0.502046 0.024000 Uiso calc U . R 1 . .
C C12 0.8224(2) 0.3606(2) 0.6160(4) 0.0208(7) Uani d . . . 1 . .
H H12 0.832028 0.310879 0.672653 0.025000 Uiso calc U . R 1 . .
C C13 0.67797(19) 0.4325(2) 0.3227(4) 0.0162(6) Uani d . . . 1 . .
C C14 0.6676(2) 0.5015(2) 0.2305(4) 0.0203(7) Uani d . . . 1 . .
H H14 0.704781 0.549302 0.234759 0.024000 Uiso calc U . R 1 . .
C C15 0.6034(2) 0.5008(3) 0.1329(4) 0.0203(7) Uani d . . . 1 . .
H H15 0.596713 0.548145 0.069995 0.024000 Uiso calc U . R 1 . .
C C16 0.5603(2) 0.3646(3) 0.2100(4) 0.0210(7) Uani d . . . 1 . .
H H16 0.523762 0.316531 0.200612 0.025000 Uiso calc U . R 1 . .
C C17 0.6232(2) 0.3624(2) 0.3096(5) 0.0194(6) Uani d . . . 1 . .
H H17 0.629375 0.313460 0.369358 0.023000 Uiso calc U . R 1 . .
C C18 0.4792(2) 0.4352(3) 0.0226(4) 0.0215(7) Uani d . . . 1 . .
H H18A 0.492603 0.397643 -0.059135 0.026000 Uiso calc U . R 1 . .
H H18B 0.471233 0.494742 -0.012972 0.026000 Uiso calc U . R 1 . .
C C19 0.3996(2) 0.4043(3) 0.0920(4) 0.0210(7) Uani d . . . 1 . .
C C20 0.3684(2) 0.4476(3) 0.2101(4) 0.0223(7) Uani d . . . 1 . .
H H20 0.395533 0.498201 0.243336 0.027000 Uiso calc U . R 1 . .
C C21 0.2972(2) 0.4166(3) 0.2799(4) 0.0247(8) Uani d . . . 1 . .
H H21 0.277048 0.444955 0.362305 0.030000 Uiso calc U . R 1 . .
C C22 0.2562(2) 0.3440(3) 0.2276(5) 0.0296(9) Uani d . . . 1 . .
H H22 0.207499 0.323160 0.273966 0.036000 Uiso calc U . R 1 . .
C C23 0.2859(2) 0.3022(3) 0.1090(5) 0.0302(9) Uani d . . . 1 . .
H H23 0.256984 0.253293 0.073154 0.036000 Uiso calc U . R 1 . .
C C24 0.3582(2) 0.3314(3) 0.0413(5) 0.0265(8) Uani d . . . 1 . .
H H24 0.379126 0.301575 -0.039164 0.032000 Uiso calc U . R 1 . .
Cl Cl1 0.70583(6) 0.37014(6) 0.89789(10) 0.02301(18) Uani d . . . 1 . .
Cl Cl2 0.55276(5) 0.19975(6) 0.97674(10) 0.02210(18) Uani d . . . 1 . .
Cl Cl3 0.69214(5) 0.17024(6) 0.66225(10) 0.02350(18) Uani d . . . 1 . .
Cl Cl4 0.52506(6) 0.33152(7) 0.65288(11) 0.0282(2) Uani d . . . 1 . .
Co Co1 0.62124(3) 0.26788(3) 0.79943(6) 0.01787(11) Uani d . . . 1 . .
N N1 0.86993(17) 0.4313(2) 0.6347(3) 0.0184(6) Uani d . . . 1 . .
N N3 0.54998(17) 0.4335(2) 0.1259(3) 0.0177(6) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.385(5) ?
C1 C2 . 1.387(6) ?
C1 C7 . 1.501(6) ?
C2 C3 . 1.388(6) ?
C3 C4 . 1.385(7) ?
C4 C5 . 1.386(7) ?
C5 C6 . 1.384(6) ?
C7 N1 . 1.512(5) ?
C8 N1 . 1.340(5) ?
C8 C9 . 1.376(5) ?
C9 C10 . 1.393(5) ?
C10 C11 . 1.393(5) ?
C10 C13 . 1.490(5) ?
C11 C12 . 1.382(5) ?
C12 N1 . 1.344(5) ?
C13 C14 . 1.389(5) ?
C13 C17 . 1.400(5) ?
C14 C15 . 1.379(5) ?
C15 N3 . 1.349(5) ?
C16 N3 . 1.341(5) ?
C16 C17 . 1.377(5) ?
C18 N3 . 1.494(4) ?
C18 C19 . 1.509(5) ?
C19 C20 . 1.393(5) ?
C19 C24 . 1.394(5) ?
C20 C21 . 1.398(5) ?
C21 C22 . 1.392(6) ?
C22 C23 . 1.377(7) ?
C23 C24 . 1.395(6) ?
Cl1 Co1 . 2.2805(10) ?
Cl2 Co1 . 2.2614(10) ?
Cl3 Co1 . 2.2912(10) ?
Cl4 Co1 . 2.2908(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 119.4(4) ?
C6 C1 C7 . . 120.0(4) ?
C2 C1 C7 . . 120.6(4) ?
C1 C2 C3 . . 120.2(4) ?
C4 C3 C2 . . 120.1(4) ?
C3 C4 C5 . . 119.8(4) ?
C6 C5 C4 . . 119.9(4) ?
C5 C6 C1 . . 120.6(4) ?
C1 C7 N1 . . 112.6(3) ?
N1 C8 C9 . . 120.8(3) ?
C8 C9 C10 . . 120.2(3) ?
C11 C10 C9 . . 117.7(3) ?
C11 C10 C13 . . 120.8(3) ?
C9 C10 C13 . . 121.5(3) ?
C12 C11 C10 . . 120.0(3) ?
N1 C12 C11 . . 120.6(3) ?
C14 C13 C17 . . 117.9(3) ?
C14 C13 C10 . . 121.5(3) ?
C17 C13 C10 . . 120.7(3) ?
C15 C14 C13 . . 120.1(3) ?
N3 C15 C14 . . 120.6(3) ?
N3 C16 C17 . . 120.9(3) ?
C16 C17 C13 . . 119.8(3) ?
N3 C18 C19 . . 110.5(3) ?
C20 C19 C24 . . 119.7(4) ?
C20 C19 C18 . . 119.8(3) ?
C24 C19 C18 . . 120.5(4) ?
C19 C20 C21 . . 120.2(4) ?
C22 C21 C20 . . 119.5(4) ?
C23 C22 C21 . . 120.4(4) ?
C22 C23 C24 . . 120.3(4) ?
C19 C24 C23 . . 119.9(4) ?
Cl2 Co1 Cl1 . . 108.01(4) ?
Cl2 Co1 Cl4 . . 108.88(4) ?
Cl1 Co1 Cl4 . . 110.17(4) ?
Cl2 Co1 Cl3 . . 110.46(4) ?
Cl1 Co1 Cl3 . . 113.34(4) ?
Cl4 Co1 Cl3 . . 105.92(4) ?
C8 N1 C12 . . 120.8(3) ?
C8 N1 C7 . . 122.5(3) ?
C12 N1 C7 . . 116.7(3) ?
C16 N3 C15 . . 120.6(3) ?
C16 N3 C18 . . 119.6(3) ?
C15 N3 C18 . . 119.8(3) ?



####################################################################### 
# 
# 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_szx_PAP_47m
_database_code_depnum_ccdc_archive 'CCDC 2429802'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 N2 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         545.60
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   15.9848(14)
_cell_length_b                   15.5041(14)
_cell_length_c                   9.4514(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2342.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9642
_cell_measurement_theta_min      2.5484
_cell_measurement_theta_max      32.9694
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49307
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             7337
_reflns_number_gt                6107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_max     0.627
_reflns_Friedel_fraction_full    0.892

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1239
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         7337
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+2.4309P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.204
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.059(17)

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

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9785(3) 0.5118(3) 0.7748(5) 0.0222(9) Uani d . . . 1 . .
C C2 0.9429(3) 0.5708(3) 0.8671(5) 0.0266(10) Uani d . . . 1 . .
H H2 0.891783 0.557360 0.913406 0.032000 Uiso calc U . R 1 . .
C C3 0.9818(4) 0.6499(3) 0.8921(6) 0.0332(12) Uani d . . . 1 . .
H H3 0.957918 0.689783 0.956864 0.040000 Uiso calc U . R 1 . .
C C4 1.0552(4) 0.6702(3) 0.8224(6) 0.0351(13) Uani d . . . 1 . .
H H4 1.081501 0.724262 0.838630 0.042000 Uiso calc U . R 1 . .
C C5 1.0906(3) 0.6119(4) 0.7288(6) 0.0329(12) Uani d . . . 1 . .
H H5 1.140579 0.626405 0.679877 0.039000 Uiso calc U . R 1 . .
C C6 1.0531(3) 0.5319(3) 0.7064(5) 0.0264(9) Uani d . . . 1 . .
H H6 1.078369 0.491215 0.644642 0.032000 Uiso calc U . R 1 . .
C C7 0.9371(3) 0.4261(3) 0.7471(6) 0.0300(11) Uani d . . . 1 . .
H H7A 0.911905 0.404801 0.836158 0.036000 Uiso calc U . R 1 . .
H H7B 0.980169 0.383993 0.717167 0.036000 Uiso calc U . R 1 . .
C C8 0.8578(3) 0.5023(3) 0.5552(5) 0.0210(8) Uani d . . . 1 . .
H H8 0.892013 0.551579 0.569406 0.025000 Uiso calc U . R 1 . .
C C9 0.7961(3) 0.5042(3) 0.4537(5) 0.0188(8) Uani d . . . 1 . .
H H9 0.788368 0.554458 0.397816 0.023000 Uiso calc U . R 1 . .
C C10 0.7448(3) 0.4324(3) 0.4326(4) 0.0167(7) Uani d . . . 1 . .
C C11 0.7596(3) 0.3598(3) 0.5161(5) 0.0210(8) Uani d . . . 1 . .
H H11 0.726332 0.309636 0.503786 0.025000 Uiso calc U . R 1 . .
C C12 0.8221(3) 0.3605(3) 0.6162(5) 0.0210(8) Uani d . . . 1 . .
H H12 0.831534 0.310711 0.672669 0.025000 Uiso calc U . R 1 . .
C C13 0.6778(2) 0.4325(2) 0.3235(4) 0.0164(7) Uani d . . . 1 . .
C C14 0.6672(3) 0.5016(3) 0.2310(5) 0.0207(8) Uani d . . . 1 . .
H H14 0.704268 0.549470 0.235339 0.025000 Uiso calc U . R 1 . .
C C15 0.6031(3) 0.5008(3) 0.1329(5) 0.0213(8) Uani d . . . 1 . .
H H15 0.596476 0.548137 0.070039 0.026000 Uiso calc U . R 1 . .
C C16 0.5603(3) 0.3644(3) 0.2098(5) 0.0208(8) Uani d . . . 1 . .
H H16 0.523834 0.316406 0.200182 0.025000 Uiso calc U . R 1 . .
C C17 0.6230(3) 0.3623(3) 0.3096(6) 0.0205(8) Uani d . . . 1 . .
H H17 0.629109 0.313287 0.369052 0.025000 Uiso calc U . R 1 . .
C C18 0.4789(3) 0.4349(3) 0.0229(5) 0.0221(8) Uani d . . . 1 . .
H H18A 0.492311 0.397211 -0.058570 0.026000 Uiso calc U . R 1 . .
H H18B 0.470860 0.494286 -0.013028 0.026000 Uiso calc U . R 1 . .
C C19 0.3995(3) 0.4041(3) 0.0922(5) 0.0203(8) Uani d . . . 1 . .
C C20 0.3681(3) 0.4474(3) 0.2107(5) 0.0216(8) Uani d . . . 1 . .
H H20 0.395422 0.497800 0.244225 0.026000 Uiso calc U . R 1 . .
C C21 0.2972(3) 0.4169(3) 0.2798(6) 0.0242(9) Uani d . . . 1 . .
H H21 0.276834 0.445685 0.361636 0.029000 Uiso calc U . R 1 . .
C C22 0.2560(3) 0.3440(3) 0.2285(6) 0.0287(10) Uani d . . . 1 . .
H H22 0.207659 0.323013 0.275651 0.034000 Uiso calc U . R 1 . .
C C23 0.2857(3) 0.3021(3) 0.1085(7) 0.0303(11) Uani d . . . 1 . .
H H23 0.256756 0.253341 0.072277 0.036000 Uiso calc U . R 1 . .
C C24 0.3577(3) 0.3314(3) 0.0415(6) 0.0270(10) Uani d . . . 1 . .
H H24 0.378644 0.301761 -0.039027 0.032000 Uiso calc U . R 1 . .
Cl Cl1 0.70557(7) 0.36992(7) 0.89762(13) 0.0235(2) Uani d . . . 1 . .
Cl Cl2 0.55221(7) 0.19963(7) 0.97675(12) 0.0223(2) Uani d . . . 1 . .
Cl Cl3 0.69233(7) 0.17058(6) 0.66344(13) 0.0239(2) Uani d . . . 1 . .
Cl Cl4 0.52515(8) 0.33160(7) 0.65347(13) 0.0281(2) Uani d . . . 1 . .
N N1 0.8702(2) 0.4312(2) 0.6349(4) 0.0189(7) Uani d . . . 1 . .
N N2 0.5499(2) 0.4337(2) 0.1255(4) 0.0177(7) Uani d . . . 1 . .
Zn Zn1 0.62102(3) 0.26766(3) 0.80032(7) 0.01855(11) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.387(7) ?
C1 C6 . 1.391(7) ?
C1 C7 . 1.507(7) ?
C2 C3 . 1.396(7) ?
C3 C4 . 1.382(9) ?
C4 C5 . 1.386(9) ?
C5 C6 . 1.393(7) ?
C7 N1 . 1.509(6) ?
C8 N1 . 1.349(6) ?
C8 C9 . 1.376(6) ?
C9 C10 . 1.397(6) ?
C10 C11 . 1.395(6) ?
C10 C13 . 1.487(6) ?
C11 C12 . 1.376(6) ?
C12 N1 . 1.351(6) ?
C13 C14 . 1.393(6) ?
C13 C17 . 1.403(6) ?
C14 C15 . 1.382(6) ?
C15 N2 . 1.346(6) ?
C16 N2 . 1.347(6) ?
C16 C17 . 1.376(6) ?
C18 N2 . 1.493(6) ?
C18 C19 . 1.507(7) ?
C19 C24 . 1.395(6) ?
C19 C20 . 1.398(6) ?
C20 C21 . 1.391(6) ?
C21 C22 . 1.394(7) ?
C22 C23 . 1.391(8) ?
C23 C24 . 1.390(8) ?
Cl1 Zn1 . 2.2773(12) ?
Cl2 Zn1 . 2.2589(12) ?
Cl3 Zn1 . 2.2888(12) ?
Cl4 Zn1 . 2.2929(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.7(4) ?
C2 C1 C7 . . 120.7(5) ?
C6 C1 C7 . . 119.6(4) ?
C1 C2 C3 . . 120.2(5) ?
C4 C3 C2 . . 119.8(5) ?
C3 C4 C5 . . 120.2(5) ?
C4 C5 C6 . . 120.1(5) ?
C1 C6 C5 . . 119.9(5) ?
C1 C7 N1 . . 112.8(4) ?
N1 C8 C9 . . 120.8(4) ?
C8 C9 C10 . . 120.2(4) ?
C11 C10 C9 . . 117.5(4) ?
C11 C10 C13 . . 121.0(4) ?
C9 C10 C13 . . 121.5(4) ?
C12 C11 C10 . . 120.5(4) ?
N1 C12 C11 . . 120.6(4) ?
C14 C13 C17 . . 117.6(4) ?
C14 C13 C10 . . 121.5(4) ?
C17 C13 C10 . . 120.9(4) ?
C15 C14 C13 . . 120.2(4) ?
N2 C15 C14 . . 120.7(4) ?
N2 C16 C17 . . 121.0(4) ?
C16 C17 C13 . . 120.0(4) ?
N2 C18 C19 . . 110.8(4) ?
C24 C19 C20 . . 119.4(4) ?
C24 C19 C18 . . 120.6(4) ?
C20 C19 C18 . . 119.9(4) ?
C21 C20 C19 . . 120.4(4) ?
C20 C21 C22 . . 119.7(5) ?
C23 C22 C21 . . 120.1(5) ?
C24 C23 C22 . . 120.1(4) ?
C23 C24 C19 . . 120.3(5) ?
C8 N1 C12 . . 120.4(4) ?
C8 N1 C7 . . 122.7(4) ?
C12 N1 C7 . . 116.9(4) ?
C15 N2 C16 . . 120.5(4) ?
C15 N2 C18 . . 120.3(4) ?
C16 N2 C18 . . 119.2(4) ?
Cl2 Zn1 Cl1 . . 108.42(5) ?
Cl2 Zn1 Cl3 . . 110.65(4) ?
Cl1 Zn1 Cl3 . . 112.99(5) ?
Cl2 Zn1 Cl4 . . 108.86(5) ?
Cl1 Zn1 Cl4 . . 109.88(5) ?
Cl3 Zn1 Cl4 . . 105.96(5) ?



