# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_pypdcl3
_database_code_depnum_ccdc_archive 'CCDC 2434800'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhang'
;Tulane University
United States of America
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2025-06-29 downloaded from the CCDC.
;
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
zzhang55@tulane.edu
_chemical_name_common            ?
_chemical_name_systematic        'pyrrolidinium palladium chloride'
_chemical_formula_moiety         '0.5(Cl6 Pd2), C4 H10 N'
_chemical_formula_sum            'C4 H10 Cl3 N Pd'
_chemical_formula_weight         284.88
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4392(2)
_cell_length_b                   19.7418(4)
_cell_length_c                   8.0453(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1816.87(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      73.977
_cell_measurement_theta_min      4.479
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    23.979
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.4720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23053
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.190
_diffrn_reflns_theta_min         4.479
_diffrn_ambient_temperature      300.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.40
_diffrn_detector_type            'Photon III 14'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'FIXED CHI diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'multilayer mirror'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3536
_reflns_number_total             3671
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       
'BIS V6.2.16/2021-10-22 && APEX5 2023.9-2 (Bruker)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_coef       0.00037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.7214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C4(H4A,H4B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Pd2 Pd 0.59508(3) 0.50381(2) 0.60708(5) 0.04982(12) Uani 1 1 d . . . . .
Pd1 Pd 0.60930(3) 0.66013(2) 0.49418(5) 0.04987(12) Uani 1 1 d . . . . .
Cl4 Cl 0.67278(12) 0.60045(7) 0.72715(17) 0.0592(3) Uani 1 1 d . . . . .
Cl3 Cl 0.46459(11) 0.57692(7) 0.4762(2) 0.0636(3) Uani 1 1 d . . . . .
Cl5 Cl 0.72848(14) 0.43940(7) 0.7455(2) 0.0692(4) Uani 1 1 d . . . . .
Cl1 Cl 0.75640(15) 0.73593(8) 0.5249(2) 0.0753(4) Uani 1 1 d . . . . .
Cl2 Cl 0.54662(15) 0.71446(10) 0.2626(2) 0.0782(4) Uani 1 1 d . . . . .
Cl6 Cl 0.51436(14) 0.41029(7) 0.4850(2) 0.0747(4) Uani 1 1 d . . . . .
N1 N 0.8215(5) 0.7181(3) 0.1198(8) 0.0694(13) Uani 1 1 d . . . . .
H1A H 0.836(6) 0.671(4) 0.123(9) 0.083 Uiso 1 1 d . U . . .
H1B H 0.762(7) 0.724(4) 0.194(10) 0.083 Uiso 1 1 d . U . . .
C1 C 0.9184(6) 0.7642(4) 0.1622(10) 0.082(2) Uani 1 1 d . . . . .
H1C H 0.934383 0.763260 0.280636 0.099 Uiso 1 1 calc R U . . .
H1D H 0.988998 0.751936 0.102563 0.099 Uiso 1 1 calc R U . . .
N5 N 0.5522(6) 0.4371(5) 1.0793(10) 0.103(3) Uani 1 1 d . . . . .
H5A H 0.566(9) 0.439(5) 1.198(13) 0.124 Uiso 1 1 d . U . . .
H5B H 0.610(9) 0.434(5) 1.031(13) 0.124 Uiso 1 1 d . U . . .
C4 C 0.7736(7) 0.7447(4) -0.0352(9) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.692656 0.731128 -0.049246 0.100 Uiso 1 1 calc R U . . .
H4B H 0.818448 0.729082 -0.130021 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4768(9) 0.3820(4) 1.0186(18) 0.122(4) Uani 1 1 d . . . . .
H6A H 0.508855 0.362495 0.917804 0.146 Uiso 1 1 calc R U . . .
H6B H 0.470088 0.346639 1.101694 0.146 Uiso 1 1 calc R U . . .
C2 C 0.4852(7) 0.5002(4) 1.0598(10) 0.090(2) Uani 1 1 d . . . . .
H2A H 0.489187 0.527321 1.160283 0.107 Uiso 1 1 calc R U . . .
H2B H 0.515277 0.526751 0.967766 0.107 Uiso 1 1 calc R U . . .
C3 C 0.7836(7) 0.8204(4) -0.0152(12) 0.094(2) Uani 1 1 d . . . . .
H3A H 0.804873 0.841576 -0.119716 0.113 Uiso 1 1 calc R U . . .
H3B H 0.710145 0.839543 0.022687 0.113 Uiso 1 1 calc R U . . .
C9 C 0.8767(8) 0.8307(3) 0.1109(11) 0.094(2) Uani 1 1 d . . . . .
H9A H 0.940399 0.856803 0.063842 0.113 Uiso 1 1 calc R U . . .
H9B H 0.845818 0.855084 0.205872 0.113 Uiso 1 1 calc R U . . .
C7 C 0.3653(10) 0.4116(5) 0.986(3) 0.179(7) Uani 1 1 d . . . . .
H7A H 0.345624 0.406779 0.869764 0.215 Uiso 1 1 calc R U . . .
H7B H 0.305617 0.389003 1.051699 0.215 Uiso 1 1 calc R U . . .
C8 C 0.3702(8) 0.4797(5) 1.029(3) 0.163(6) Uani 1 1 d . . . . .
H8A H 0.322993 0.487570 1.126946 0.196 Uiso 1 1 calc R U . . .
H8B H 0.338073 0.506601 0.938758 0.196 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd2 0.04568(18) 0.05680(19) 0.0470(2) 0.00303(16) -0.00023(15) -0.00406(16)
Pd1 0.04814(18) 0.05804(19) 0.04344(19) -0.00374(17) 0.00001(17) 0.00840(14)
Cl4 0.0670(7) 0.0606(7) 0.0498(7) -0.0018(6) -0.0113(6) -0.0033(6)
Cl3 0.0454(6) 0.0743(8) 0.0711(9) -0.0028(7) -0.0095(7) 0.0038(5)
Cl5 0.0704(8) 0.0636(7) 0.0735(9) 0.0123(7) -0.0157(7) 0.0009(6)
Cl1 0.0856(10) 0.0754(9) 0.0648(9) 0.0008(7) -0.0078(8) -0.0192(7)
Cl2 0.0707(9) 0.1020(11) 0.0618(9) 0.0173(9) -0.0074(8) 0.0173(8)
Cl6 0.0777(9) 0.0644(8) 0.0820(10) 0.0019(8) -0.0158(9) -0.0175(6)
N1 0.075(3) 0.061(3) 0.072(3) -0.004(3) 0.007(3) -0.009(2)
C1 0.066(4) 0.108(5) 0.073(4) 0.000(4) -0.005(3) -0.018(4)
N5 0.062(3) 0.167(7) 0.080(4) 0.036(5) -0.006(3) 0.002(4)
C4 0.072(4) 0.111(6) 0.067(4) -0.011(4) -0.006(3) -0.024(4)
C6 0.122(7) 0.064(4) 0.179(11) 0.007(6) 0.045(8) 0.011(4)
C2 0.111(6) 0.083(4) 0.074(5) -0.008(4) 0.012(4) -0.013(5)
C3 0.092(5) 0.086(5) 0.105(6) 0.009(5) 0.000(5) 0.028(4)
C9 0.128(7) 0.062(3) 0.092(5) -0.012(4) -0.007(5) -0.017(4)
C7 0.092(6) 0.105(7) 0.34(2) -0.014(12) -0.064(11) -0.016(5)
C8 0.091(6) 0.093(6) 0.305(19) 0.003(10) -0.029(10) 0.017(5)

_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
Pd2 Cl4 2.3159(13) . ?
Pd2 Cl3 2.3280(14) . ?
Pd2 Cl5 2.2774(14) . ?
Pd2 Cl6 2.2859(15) . ?
Pd1 Cl4 2.3298(14) . ?
Pd1 Cl3 2.3366(14) . ?
Pd1 Cl1 2.2655(16) . ?
Pd1 Cl2 2.2665(16) . ?
N1 H1A 0.94(8) . ?
N1 H1B 0.91(8) . ?
N1 C1 1.475(9) . ?
N1 C4 1.460(10) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C9 1.456(11) . ?
N5 H5A 0.96(10) . ?
N5 H5B 0.77(10) . ?
N5 C6 1.471(14) . ?
N5 C2 1.473(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.508(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.427(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C8 1.398(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C9 1.485(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.388(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Pd2 Cl3 85.64(5) . . ?
Cl5 Pd2 Cl4 89.93(5) . . ?
Cl5 Pd2 Cl3 175.57(5) . . ?
Cl5 Pd2 Cl6 91.70(6) . . ?
Cl6 Pd2 Cl4 178.36(6) . . ?
Cl6 Pd2 Cl3 92.72(6) . . ?
Cl4 Pd1 Cl3 85.13(5) . . ?
Cl1 Pd1 Cl4 90.84(6) . . ?
Cl1 Pd1 Cl3 175.86(6) . . ?
Cl1 Pd1 Cl2 90.70(7) . . ?
Cl2 Pd1 Cl4 177.87(6) . . ?
Cl2 Pd1 Cl3 93.31(6) . . ?
Pd2 Cl4 Pd1 87.79(5) . . ?
Cl1 Cl4 Cl5 139.96(7) . . yes
Pd2 Cl3 Pd1 87.34(4) . . ?
Cl2 Cl3 Cl6 139.65(7) . . yes
H1A N1 H1B 104(6) . . ?
C1 N1 H1A 118(5) . . ?
C1 N1 H1B 109(5) . . ?
C4 N1 H1A 116(5) . . ?
C4 N1 H1B 104(5) . . ?
C4 N1 C1 104.9(5) . . ?
N1 C1 H1C 110.9 . . ?
N1 C1 H1D 110.9 . . ?
H1C C1 H1D 108.9 . . ?
C9 C1 N1 104.2(6) . . ?
C9 C1 H1C 110.9 . . ?
C9 C1 H1D 110.9 . . ?
H5A N5 H5B 111(10) . . ?
C6 N5 H5A 117(6) . . ?
C6 N5 H5B 106(8) . . ?
C6 N5 C2 106.5(6) . . ?
C2 N5 H5A 99(6) . . ?
C2 N5 H5B 117(8) . . ?
N1 C4 H4A 111.0 . . ?
N1 C4 H4B 111.0 . . ?
N1 C4 C3 103.7(6) . . ?
H4A C4 H4B 109.0 . . ?
C3 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
N5 C6 H6A 110.5 . . ?
N5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 N5 106.4(7) . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
N5 C2 H2A 110.7 . . ?
N5 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C8 C2 N5 105.3(7) . . ?
C8 C2 H2A 110.7 . . ?
C8 C2 H2B 110.7 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C9 C3 C4 105.2(6) . . ?
C9 C3 H3A 110.7 . . ?
C9 C3 H3B 110.7 . . ?
C1 C9 C3 107.8(6) . . ?
C1 C9 H9A 110.1 . . ?
C1 C9 H9B 110.1 . . ?
C3 C9 H9A 110.1 . . ?
C3 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 C6 108.4(9) . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C2 C8 H8A 109.4 . . ?
C2 C8 H8B 109.4 . . ?
C7 C8 C2 111.3(8) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Pd1 Pd2 . 3.2210(6) yes

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl5 0.94(8) 2.50(8) 3.318(5) 145(6) 2_664 yes
N1 H1A Cl6 0.94(8) 2.60(8) 3.335(6) 135(6) 2_664 yes
N1 H1B Cl1 0.91(8) 2.67(8) 3.362(6) 133(6) . yes
N1 H1B Cl2 0.91(8) 2.54(8) 3.348(6) 149(6) . yes
N5 H5A Cl6 0.96(10) 2.45(10) 3.335(8) 152(8) 1_556 yes
N5 H5B Cl5 0.77(10) 2.67(11) 3.359(8) 150(10) . yes

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
N1 C1 C9 C3 -21.9(9) . . . . ?
N1 C4 C3 C9 22.5(8) . . . . ?
C1 N1 C4 C3 -36.4(8) . . . . ?
N5 C6 C7 C8 -2(2) . . . . ?
N5 C2 C8 C7 -14.9(19) . . . . ?
C4 N1 C1 C9 36.5(8) . . . . ?
C4 C3 C9 C1 -0.2(9) . . . . ?
C6 N5 C2 C8 13.3(13) . . . . ?
C6 C7 C8 C2 11(2) . . . . ?
C2 N5 C6 C7 -7.3(14) . . . . ?

_shelx_res_file                  
;
TITL pypdcl3.res in P2(1)2(1)2(1)
    pypdcl3.res
    created by SHELXL-2019/3 at 16:38:36 on 24-Apr-2025
REM Old TITL Solve_a.res in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.091, Rweak 0.020, Alpha 0.001
REM <I/s> 2.418 for 24 systematic absences, Orientation as input
REM Flack x = 0.058 ( 0.008 ) from 1460 Parsons' quotients
REM Formula found by SHELXT: C7 Cl6 N Pd2
CELL 1.54178 11.4392 19.7418 8.0453 90 90 90
ZERR 8 0.0002 0.0004 0.0002 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Cl N Pd
UNIT 32 80 24 8 8
EQIV $1 1.5-X,1-Y,-0.5+Z
EQIV $2 +X,+Y,1+Z

L.S. 40
PLAN  4
SIZE 0.015 0.022 0.048
TEMP 26.85
CONF
RTAB ANG1 Cl2 Cl3 Cl6
RTAB ANG2 Cl1 Cl4 Cl5
RTAB PdLN Pd1 Pd2
HTAB N1 Cl5_$1
HTAB N1 Cl6_$1
HTAB N1 Cl1
HTAB N1 Cl2
HTAB N5 Cl6_$2
HTAB N5 Cl5
FREE Pd1 Pd2
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\pypdcl3.hkl">
REM </olex2.extras>

WGHT    0.028600    0.721400
EXTI    0.000374
FVAR       0.29025
PD2   5    0.595076    0.503810    0.607078    11.00000    0.04568    0.05680 =
         0.04698    0.00303   -0.00023   -0.00406
PD1   5    0.609296    0.660127    0.494184    11.00000    0.04814    0.05804 =
         0.04344   -0.00374    0.00001    0.00840
CL4   3    0.672783    0.600452    0.727146    11.00000    0.06704    0.06062 =
         0.04981   -0.00175   -0.01132   -0.00334
CL3   3    0.464589    0.576915    0.476217    11.00000    0.04538    0.07431 =
         0.07114   -0.00279   -0.00954    0.00379
CL5   3    0.728483    0.439398    0.745513    11.00000    0.07041    0.06360 =
         0.07349    0.01233   -0.01565    0.00091
CL1   3    0.756400    0.735931    0.524946    11.00000    0.08560    0.07543 =
         0.06484    0.00076   -0.00776   -0.01917
CL2   3    0.546621    0.714455    0.262563    11.00000    0.07066    0.10203 =
         0.06177    0.01728   -0.00736    0.01727
CL6   3    0.514359    0.410288    0.485041    11.00000    0.07770    0.06439 =
         0.08204    0.00187   -0.01585   -0.01748
N1    4    0.821493    0.718056    0.119812    11.00000    0.07494    0.06112 =
         0.07205   -0.00388    0.00719   -0.00860
H1A   2    0.835566    0.671079    0.122691    11.00000   -1.20000
H1B   2    0.762335    0.724052    0.194173    11.00000   -1.20000
C1    1    0.918420    0.764188    0.162247    11.00000    0.06580    0.10793 =
         0.07326    0.00037   -0.00521   -0.01801
AFIX  23
H1C   2    0.934383    0.763260    0.280636    11.00000   -1.20000
H1D   2    0.988998    0.751936    0.102563    11.00000   -1.20000
AFIX   0

N5    4    0.552214    0.437067    1.079322    11.00000    0.06233    0.16669 =
         0.08044    0.03622   -0.00562    0.00186
H5A   2    0.566027    0.438587    1.197502    11.00000   -1.20000
H5B   2    0.609865    0.434178    1.031148    11.00000   -1.20000
C4    1    0.773556    0.744690   -0.035177    11.00000    0.07152    0.11108 =
         0.06687   -0.01052   -0.00609   -0.02433
AFIX  23
H4A   2    0.692656    0.731128   -0.049246    11.00000   -1.20000
H4B   2    0.818448    0.729082   -0.130021    11.00000   -1.20000
AFIX   0

C6    1    0.476781    0.382028    1.018598    11.00000    0.12223    0.06437 =
         0.17934    0.00683    0.04529    0.01077
AFIX  23
H6A   2    0.508855    0.362495    0.917804    11.00000   -1.20000
H6B   2    0.470088    0.346639    1.101694    11.00000   -1.20000
AFIX   0
C2    1    0.485178    0.500249    1.059830    11.00000    0.11124    0.08347 =
         0.07403   -0.00803    0.01220   -0.01316
AFIX  23
H2A   2    0.489187    0.527321    1.160283    11.00000   -1.20000
H2B   2    0.515277    0.526751    0.967766    11.00000   -1.20000
AFIX   0

C3    1    0.783571    0.820420   -0.015198    11.00000    0.09181    0.08621 =
         0.10515    0.00865    0.00009    0.02763
AFIX  23
H3A   2    0.804873    0.841576   -0.119716    11.00000   -1.20000
H3B   2    0.710145    0.839543    0.022687    11.00000   -1.20000
AFIX   0
C9    1    0.876710    0.830651    0.110937    11.00000    0.12842    0.06244 =
         0.09200   -0.01175   -0.00737   -0.01714
AFIX  23
H9A   2    0.940399    0.856803    0.063842    11.00000   -1.20000
H9B   2    0.845818    0.855084    0.205872    11.00000   -1.20000
AFIX   0

C7    1    0.365277    0.411629    0.986443    11.00000    0.09224    0.10475 =
         0.33946   -0.01392   -0.06447   -0.01616
AFIX  23
H7A   2    0.345624    0.406779    0.869764    11.00000   -1.20000
H7B   2    0.305617    0.389003    1.051699    11.00000   -1.20000
AFIX   0
C8    1    0.370247    0.479715    1.028708    11.00000    0.09142    0.09308 =
         0.30532    0.00347   -0.02933    0.01728
AFIX  23
H8A   2    0.322993    0.487570    1.126946    11.00000   -1.20000
H8B   2    0.338073    0.506601    0.938758    11.00000   -1.20000
AFIX   0
HKLF 4




REM  pypdcl3.res in P2(1)2(1)2(1)
REM wR2 = 0.0570, GooF = S = 1.051, Restrained GooF = 1.051 for all data
REM R1 = 0.0219 for 3536 Fo > 4sig(Fo) and 0.0230 for all 3671 data
REM 176 parameters refined using 0 restraints

END

WGHT      0.0286      0.7215

REM Highest difference peak  0.420,  deepest hole -0.433,  1-sigma level  0.072
Q1    1   0.5955  0.5029  0.4861  11.00000  0.05    0.42
Q2    1   0.6658  0.5950  0.4803  11.00000  0.05    0.38
Q3    1   0.5943  0.5038  0.7199  11.00000  0.05    0.36
Q4    1   0.6790  0.7321  0.5172  11.00000  0.05    0.35
;
_shelx_res_checksum              54866
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Evaporation from HCl solution'
####################################################################### 
# 
# 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_pycucl3
_database_code_depnum_ccdc_archive 'CCDC 2434814'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhang'
;Tulane University
United States of America
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-06-29 downloaded from the CCDC.
;
_audit_creation_date             2025-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
zzhang55@tulane.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Cu, C4 H10 N'
_chemical_formula_sum            'C4 H10 Cl3 Cu N'
_chemical_formula_weight         242.02
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3503(12)
_cell_length_b                   6.5136(8)
_cell_length_c                   14.1378(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.931(4)
_cell_angle_gamma                90
_cell_volume                     839.21(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8044
_cell_measurement_temperature    300
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      6.39
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    11.787
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0402 after correction.
The Ratio of minimum to maximum transmission is 0.6741.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14714
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.596
_diffrn_reflns_theta_min         6.394
_diffrn_ambient_temperature      300.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.40
_diffrn_detector_type            'Photon III 14'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'FIXED CHI diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'multilayer mirror'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1574
_reflns_number_total             1709
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       
'BIS V6.2.16/2021-10-22 && APEX5 2023.9-2 (Bruker)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.065
_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)+(0.0513P)²+0.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1C,H1D), C3(H3A,H3B), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu2 Cu 1.000000 0.000000 0.500000 0.0374(2) Uani 1 2 d S . P . .
Cu1 Cu 1.000000 0.500000 0.500000 0.0386(2) Uani 1 2 d S . P . .
Cl3 Cl 1.02983(9) -0.17045(11) 0.64167(5) 0.0488(2) Uani 1 1 d . . . . .
Cl2 Cl 0.84522(9) 0.25618(11) 0.55028(6) 0.0520(2) Uani 1 1 d . . . . .
Cl1 Cl 0.80609(8) 0.67883(12) 0.41525(6) 0.0538(2) Uani 1 1 d . . . . .
N1 N 0.5876(3) 0.3090(5) 0.3092(2) 0.0522(6) Uani 1 1 d . . . . .
H1A H 0.578(4) 0.347(6) 0.249(3) 0.063 Uiso 1 1 d . U . . .
H1B H 0.678(5) 0.340(6) 0.343(3) 0.063 Uiso 1 1 d . U . . .
C4 C 0.5672(4) 0.0862(6) 0.3102(3) 0.0647(9) Uani 1 1 d . . . . .
H4A H 0.556761 0.030279 0.245402 0.078 Uiso 1 1 calc R U . . .
H4B H 0.650865 0.021405 0.352731 0.078 Uiso 1 1 calc R U . . .
C1 C 0.4706(5) 0.4033(7) 0.3503(4) 0.0872(14) Uani 1 1 d . . . . .
H1C H 0.513212 0.480839 0.408309 0.105 Uiso 1 1 calc R U . . .
H1D H 0.411310 0.495360 0.303468 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4379(8) 0.0511(10) 0.3445(6) 0.137(3) Uani 1 1 d . . . . .
H3A H 0.459209 -0.041795 0.399473 0.165 Uiso 1 1 calc R U . . .
H3B H 0.363980 -0.012271 0.293727 0.165 Uiso 1 1 calc R U . . .
C2 C 0.3838(9) 0.2406(9) 0.3728(8) 0.140(3) Uani 1 1 d . . . . .
H2A H 0.282473 0.259486 0.338732 0.168 Uiso 1 1 calc R U . . .
H2B H 0.387753 0.239231 0.441917 0.168 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu2 0.0464(3) 0.0291(3) 0.0357(3) 0.0055(2) 0.0071(2) 0.0002(2)
Cu1 0.0428(3) 0.0283(3) 0.0424(3) 0.0044(2) 0.0049(2) 0.0017(2)
Cl3 0.0675(5) 0.0400(4) 0.0387(4) 0.0090(3) 0.0111(3) 0.0001(3)
Cl2 0.0527(4) 0.0477(5) 0.0573(5) 0.0033(3) 0.0158(3) -0.0069(3)
Cl1 0.0472(4) 0.0465(4) 0.0630(5) 0.0085(3) 0.0028(3) 0.0106(3)
N1 0.0489(14) 0.0477(15) 0.0628(17) 0.0039(13) 0.0185(13) -0.0031(12)
C4 0.071(2) 0.0435(19) 0.082(2) -0.0058(17) 0.0219(19) 0.0028(16)
C1 0.089(3) 0.057(2) 0.129(4) -0.010(3) 0.055(3) 0.012(2)
C3 0.149(6) 0.074(3) 0.225(8) -0.007(5) 0.118(6) -0.040(4)
C2 0.123(5) 0.104(5) 0.238(9) 0.009(5) 0.134(6) 0.003(4)

_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
Cu2 Cl3 2.2521(7) 3_756 ?
Cu2 Cl3 2.2521(7) . ?
Cu2 Cl2 2.4176(8) 3_756 ?
Cu2 Cl2 2.4176(8) . ?
Cu2 Cl1 2.8508(9) 1_545 ?
Cu2 Cl1 2.8508(9) 3_766 ?
Cu1 Cl3 2.9064(8) 1_565 ?
Cu1 Cl3 2.9064(8) 3_756 ?
Cu1 Cl2 2.3627(8) 3_766 ?
Cu1 Cl2 2.3627(8) . ?
Cu1 Cl1 2.2600(7) 3_766 ?
Cu1 Cl1 2.2600(7) . ?
N1 H1A 0.87(4) . ?
N1 H1B 0.90(4) . ?
N1 C4 1.464(5) . ?
N1 C1 1.482(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.418(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.413(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.425(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cu2 Cl3 180.0 3_756 . ?
Cl3 Cu2 Cl2 92.40(3) 3_756 3_756 ?
Cl3 Cu2 Cl2 87.60(3) 3_756 . ?
Cl3 Cu2 Cl2 87.60(3) . 3_756 ?
Cl3 Cu2 Cl2 92.40(3) . . ?
Cl3 Cu2 Cl1 87.28(3) . 1_545 ?
Cl3 Cu2 Cl1 92.72(3) . 3_766 ?
Cl3 Cu2 Cl1 87.28(3) 3_756 3_766 ?
Cl3 Cu2 Cl1 92.72(3) 3_756 1_545 ?
Cl2 Cu2 Cl2 180.0 . 3_756 ?
Cl2 Cu2 Cl1 74.70(3) . 3_766 ?
Cl2 Cu2 Cl1 105.30(3) 3_756 3_766 ?
Cl2 Cu2 Cl1 105.30(3) . 1_545 ?
Cl2 Cu2 Cl1 74.70(3) 3_756 1_545 ?
Cl1 Cu2 Cl1 180.00(3) 1_545 3_766 ?
Cl3 Cu1 Cl3 180.0 1_565 3_756 ?
Cl2 Cu1 Cl3 74.94(3) 3_766 1_565 ?
Cl2 Cu1 Cl3 74.94(3) . 3_756 ?
Cl2 Cu1 Cl3 105.06(3) 3_766 3_756 ?
Cl2 Cu1 Cl3 105.06(3) . 1_565 ?
Cl2 Cu1 Cl2 180.0 3_766 . ?
Cl1 Cu1 Cl3 94.21(3) 3_766 1_565 ?
Cl1 Cu1 Cl3 85.79(3) 3_766 3_756 ?
Cl1 Cu1 Cl3 94.21(3) . 3_756 ?
Cl1 Cu1 Cl3 85.79(3) . 1_565 ?
Cl1 Cu1 Cl2 91.90(3) 3_766 3_766 ?
Cl1 Cu1 Cl2 91.90(3) . . ?
Cl1 Cu1 Cl2 88.10(3) . 3_766 ?
Cl1 Cu1 Cl2 88.10(3) 3_766 . ?
Cl1 Cu1 Cl1 180.0 3_766 . ?
Cu1 Cl2 Cu2 85.88(3) . . ?
H1A N1 H1B 110(4) . . ?
C4 N1 H1A 108(3) . . ?
C4 N1 H1B 109(3) . . ?
C4 N1 C1 107.3(3) . . ?
C1 N1 H1A 110(3) . . ?
C1 N1 H1B 112(3) . . ?
N1 C4 H4A 110.4 . . ?
N1 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C3 C4 N1 106.6(4) . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
N1 C1 H1C 110.4 . . ?
N1 C1 H1D 110.4 . . ?
H1C C1 H1D 108.6 . . ?
C2 C1 N1 106.8(4) . . ?
C2 C1 H1C 110.4 . . ?
C2 C1 H1D 110.4 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C4 C3 C2 109.9(5) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C1 C2 C3 109.2(4) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl3 0.87(4) 2.58(4) 3.297(3) 141(4) 4_565 yes
N1 H1A Cl1 0.87(4) 2.98(4) 3.631(3) 133(3) 2_645 yes
N1 H1B Cl3 0.90(4) 2.91(4) 3.603(3) 135(3) 3_756 yes
N1 H1B Cl1 0.90(4) 2.61(4) 3.295(3) 134(3) . yes

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
N1 C4 C3 C2 -5.0(9) . . . . ?
N1 C1 C2 C3 -2.1(10) . . . . ?
C4 N1 C1 C2 -1.0(7) . . . . ?
C4 C3 C2 C1 4.5(12) . . . . ?
C1 N1 C4 C3 3.6(6) . . . . ?

_shelx_res_file                  
;
TITL solve_a_a.res in P2(1)/n
    solve_a.res
    created by SHELXL-2019/3 at 10:49:08 on 27-Mar-2025
REM Old TITL solve_a_a.res in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.127, Rweak 0.002, Alpha 0.022
REM <I/s> 0.834 for 161 systematic absences, Orientation as input
REM Formula found by SHELXT: C4 Cl3 Cu N
CELL 1.54178 9.3503 6.5136 14.1378 90 102.931 90
ZERR 4 0.0012 0.0008 0.0018 0 0.004 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Cu N
UNIT 16 40 12 4 4
EQIV $1 2-X,-Y,1-Z
EQIV $2 2-X,1-Y,1-Z
EQIV $3 +X,-1+Y,+Z
EQIV $4 +X,1+Y,+Z
EQIV $5 -0.5+X,0.5-Y,-0.5+Z
EQIV $6 1.5-X,-0.5+Y,0.5-Z

L.S. 20
PLAN  4
SIZE 0.023 0.027 0.031
TEMP 26.85
CONF
HTAB N1 Cl3_$5
HTAB N1 Cl1_$6
HTAB N1 Cl3_$1
HTAB N1 Cl1
BIND Cu2 Cl1_$2
BIND Cu2 Cl1_$3
BIND Cu1 Cl3_$1
BIND Cu1 Cl3_$4
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\solve_a.hkl">
REM </olex2.extras>

WGHT    0.051300    0.952700
EXTI    0.005812
FVAR       0.67427
CU2   4    1.000000    0.000000    0.500000    10.50000    0.04640    0.02913 =
         0.03569    0.00546    0.00712    0.00023
CU1   4    1.000000    0.500000    0.500000    10.50000    0.04283    0.02833 =
         0.04237    0.00441    0.00492    0.00173
CL3   3    1.029830   -0.170452    0.641671    11.00000    0.06746    0.03996 =
         0.03871    0.00900    0.01115    0.00014
CL2   3    0.845218    0.256176    0.550279    11.00000    0.05275    0.04774 =
         0.05726    0.00330    0.01576   -0.00691
CL1   3    0.806092    0.678826    0.415249    11.00000    0.04723    0.04654 =
         0.06302    0.00853    0.00277    0.01062
N1    5    0.587593    0.309010    0.309167    11.00000    0.04889    0.04771 =
         0.06278    0.00389    0.01851   -0.00311
H1A   2    0.578207    0.347150    0.249013    11.00000   -1.20000
H1B   2    0.677666    0.340192    0.343429    11.00000   -1.20000
C4    1    0.567223    0.086177    0.310186    11.00000    0.07119    0.04351 =
         0.08171   -0.00579    0.02187    0.00282
AFIX  23
H4A   2    0.556761    0.030279    0.245402    11.00000   -1.20000
H4B   2    0.650865    0.021405    0.352731    11.00000   -1.20000
AFIX   0
C1    1    0.470598    0.403267    0.350276    11.00000    0.08898    0.05734 =
         0.12948   -0.00966    0.05465    0.01239
AFIX  23
H1C   2    0.513212    0.480839    0.408309    11.00000   -1.20000
H1D   2    0.411310    0.495360    0.303468    11.00000   -1.20000
AFIX   0
C3    1    0.437933    0.051060    0.344467    11.00000    0.14869    0.07379 =
         0.22483   -0.00671    0.11817   -0.04019
AFIX  23
H3A   2    0.459209   -0.041795    0.399473    11.00000   -1.20000
H3B   2    0.363980   -0.012271    0.293727    11.00000   -1.20000
AFIX   0
C2    1    0.383834    0.240581    0.372776    11.00000    0.12256    0.10441 =
         0.23782    0.00856    0.13424    0.00336
AFIX  23
H2A   2    0.282473    0.259486    0.338732    11.00000   -1.20000
H2B   2    0.387753    0.239231    0.441917    11.00000   -1.20000
AFIX   0
HKLF 4




REM  solve_a_a.res in P2(1)/n
REM wR2 = 0.0987, GooF = S = 1.065, Restrained GooF = 1.065 for all data
REM R1 = 0.0352 for 1574 Fo > 4sig(Fo) and 0.0372 for all 1709 data
REM 92 parameters refined using 0 restraints

END

WGHT      0.0513      0.9527

REM Highest difference peak  0.898,  deepest hole -0.517,  1-sigma level  0.078
Q1    1   0.7959  0.3421  0.5589  11.00000  0.05    0.90
Q2    1   0.8645  0.7636  0.4376  11.00000  0.05    0.68
Q3    1   1.0341 -0.3282  0.6429  11.00000  0.05    0.30
Q4    1   0.9432 -0.1429  0.6365  11.00000  0.05    0.29
;
_shelx_res_checksum              23673
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Evaporation from HCl solution'
