# Electronic Supplementary Material (ESI) for Reaction Chemistry & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ga_230823a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j57xw
_database_code_depnum_ccdc_archive 'CCDC 2328748'
loop_
_audit_author_name
_audit_author_address
'ke zhang'
;fudan university
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Cl2 N4 Pd'
_chemical_formula_weight         697.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9658(6)
_cell_length_b                   8.7755(4)
_cell_length_c                   14.1054(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.5090(10)
_cell_angle_gamma                90
_cell_volume                     1530.57(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2417
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      52.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.547
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21030
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.378
_diffrn_reflns_theta_max         54.941
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2897
_reflns_number_gt                2693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.8716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2897
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.01814(7) Uani 1 2 d S . P . .
Cl1 Cl 0.56446(3) 0.74743(5) 0.50691(3) 0.02662(10) Uani 1 1 d . . . . .
N1 N 0.49884(13) 0.48033(15) 0.71566(11) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.66109(13) 0.48088(16) 0.70748(12) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.55691(15) 0.48693(17) 0.65034(14) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.66790(18) 0.4711(2) 0.80706(15) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.732389 0.465560 0.861329 0.038 Uiso 1 1 calc R U . . .
C3 C 0.56666(17) 0.4711(2) 0.81268(15) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.545401 0.465712 0.871436 0.039 Uiso 1 1 calc R U . . .
C4 C 0.38283(16) 0.48696(18) 0.68930(14) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.32897(16) 0.3882(2) 0.73477(14) 0.0293(4) Uani 1 1 d . . . . .
H5 H 0.367721 0.314143 0.780985 0.035 Uiso 1 1 calc R U . . .
C6 C 0.21738(16) 0.3994(2) 0.71154(15) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.179519 0.332562 0.742347 0.041 Uiso 1 1 calc R U . . .
C7 C 0.16086(18) 0.5062(2) 0.64444(16) 0.0338(5) Uani 1 1 d . . . . .
H7 H 0.084522 0.513391 0.629499 0.041 Uiso 1 1 calc R U . . .
C8 C 0.21568(15) 0.6033(2) 0.59869(15) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.176699 0.676015 0.551544 0.039 Uiso 1 1 calc R U . . .
C9 C 0.32758(15) 0.5945(2) 0.62171(14) 0.0272(4) Uani 1 1 d . . . . .
H9 H 0.365532 0.661686 0.591214 0.033 Uiso 1 1 calc R U . . .
C10 C 0.75415(16) 0.48497(19) 0.66892(16) 0.0276(4) Uani 1 1 d . . . . .
H10A H 0.813341 0.542178 0.716384 0.033 Uiso 1 1 calc R U . . .
H10B H 0.733386 0.541747 0.605326 0.033 Uiso 1 1 calc R U . . .
C11 C 0.79655(14) 0.3304(2) 0.65165(13) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.72752(14) 0.2101(2) 0.61020(13) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.651933 0.220861 0.599339 0.030 Uiso 1 1 calc R U . . .
C13 C 0.76751(15) 0.0754(2) 0.58469(13) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.719061 -0.005047 0.556194 0.031 Uiso 1 1 calc R U . . .
C14 C 0.87877(15) 0.0559(2) 0.60035(14) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.94714(15) 0.1755(2) 0.64319(14) 0.0299(4) Uani 1 1 d . . . . .
H15 H 1.022858 0.164513 0.654996 0.036 Uiso 1 1 calc R U . . .
C16 C 0.90712(14) 0.3106(2) 0.66904(14) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.955612 0.390336 0.698868 0.034 Uiso 1 1 calc R U . . .
C17 C 0.92508(17) -0.0863(2) 0.57514(15) 0.0338(4) Uani 1 1 d . . . . .
H17 H 1.001346 -0.088503 0.588230 0.041 Uiso 1 1 calc R U . . .
C18 C 0.87217(19) -0.2104(2) 0.53647(18) 0.0436(5) Uani 1 1 d . . . . .
H18A H 0.795763 -0.214417 0.521893 0.052 Uiso 1 1 calc R U . . .
H18B H 0.910375 -0.296134 0.523108 0.052 Uiso 1 1 calc R U . . .


_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
Pd1 C1 2.0280(18) . ?
Pd1 C1 2.0281(18) 3_666 ?
Pd1 Cl1 2.3181(4) . ?
Pd1 Cl1 2.3182(4) 3_666 ?
N1 C1 1.355(2) . ?
N1 C3 1.389(3) . ?
N1 C4 1.438(2) . ?
N2 C1 1.350(2) . ?
N2 C2 1.383(3) . ?
N2 C10 1.466(3) . ?
C2 C3 1.339(3) . ?
C4 C9 1.379(3) . ?
C4 C5 1.386(2) . ?
C5 C6 1.388(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.390(3) . ?
C10 C11 1.511(2) . ?
C11 C16 1.391(3) . ?
C11 C12 1.394(2) . ?
C12 C13 1.381(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.390(3) . ?
C14 C17 1.474(3) . ?
C15 C16 1.386(3) . ?
C17 C18 1.315(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0 . 3_666 ?
C1 Pd1 Cl1 89.76(5) . . ?
C1 Pd1 Cl1 90.24(5) 3_666 . ?
C1 Pd1 Cl1 90.24(5) . 3_666 ?
C1 Pd1 Cl1 89.76(5) 3_666 3_666 ?
Cl1 Pd1 Cl1 180.0 . 3_666 ?
C1 N1 C3 110.85(16) . . ?
C1 N1 C4 125.05(15) . . ?
C3 N1 C4 124.06(16) . . ?
C1 N2 C2 110.82(16) . . ?
C1 N2 C10 124.41(16) . . ?
C2 N2 C10 124.76(17) . . ?
N2 C1 N1 104.66(16) . . ?
N2 C1 Pd1 127.63(14) . . ?
N1 C1 Pd1 127.70(14) . . ?
C3 C2 N2 107.22(18) . . ?
C2 C3 N1 106.44(17) . . ?
C9 C4 C5 121.25(18) . . ?
C9 C4 N1 119.47(16) . . ?
C5 C4 N1 119.25(16) . . ?
C4 C5 C6 118.76(18) . . ?
C7 C6 C5 120.84(18) . . ?
C6 C7 C8 119.80(19) . . ?
C7 C8 C9 120.12(19) . . ?
C4 C9 C8 119.23(17) . . ?
N2 C10 C11 114.71(14) . . ?
C16 C11 C12 118.52(17) . . ?
C16 C11 C10 119.29(16) . . ?
C12 C11 C10 121.92(16) . . ?
C13 C12 C11 120.89(16) . . ?
C12 C13 C14 120.83(17) . . ?
C15 C14 C13 117.88(17) . . ?
C15 C14 C17 119.45(17) . . ?
C13 C14 C17 122.66(18) . . ?
C16 C15 C14 121.35(17) . . ?
C15 C16 C11 120.52(17) . . ?
C18 C17 C14 127.00(19) . . ?

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
C2 N2 C1 N1 -0.19(18) . . . . ?
C10 N2 C1 N1 -179.88(14) . . . . ?
C2 N2 C1 Pd1 -179.42(12) . . . . ?
C10 N2 C1 Pd1 0.9(2) . . . . ?
C3 N1 C1 N2 0.31(18) . . . . ?
C4 N1 C1 N2 178.42(14) . . . . ?
C3 N1 C1 Pd1 179.54(12) . . . . ?
C4 N1 C1 Pd1 -2.4(2) . . . . ?
C1 N2 C2 C3 0.0(2) . . . . ?
C10 N2 C2 C3 179.69(16) . . . . ?
N2 C2 C3 N1 0.2(2) . . . . ?
C1 N1 C3 C2 -0.3(2) . . . . ?
C4 N1 C3 C2 -178.44(16) . . . . ?
C1 N1 C4 C9 -45.2(2) . . . . ?
C3 N1 C4 C9 132.71(19) . . . . ?
C1 N1 C4 C5 136.87(17) . . . . ?
C3 N1 C4 C5 -45.3(2) . . . . ?
C9 C4 C5 C6 -0.3(3) . . . . ?
N1 C4 C5 C6 177.61(16) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C5 C4 C9 C8 -0.2(3) . . . . ?
N1 C4 C9 C8 -178.12(16) . . . . ?
C7 C8 C9 C4 0.9(3) . . . . ?
C1 N2 C10 C11 -93.8(2) . . . . ?
C2 N2 C10 C11 86.5(2) . . . . ?
N2 C10 C11 C16 -144.76(17) . . . . ?
N2 C10 C11 C12 41.2(3) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
C10 C11 C12 C13 172.61(17) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C14 C17 179.42(17) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C17 C14 C15 C16 -179.31(18) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C10 C11 C16 C15 -172.61(18) . . . . ?
C15 C14 C17 C18 178.5(2) . . . . ?
C13 C14 C17 C18 -0.2(3) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_ga_231113b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j58ll
_database_code_depnum_ccdc_archive 'CCDC 2328769'
loop_
_audit_author_name
_audit_author_address
'ke zhang'
;fudan university
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H46 Cl2 N4 O Pd'
_chemical_formula_weight         836.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.7181(12)
_cell_length_b                   8.3216(3)
_cell_length_c                   20.0167(10)
_cell_angle_alpha                90
_cell_angle_beta                 121.915(2)
_cell_angle_gamma                90
_cell_volume                     4060.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      56.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.499
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23210
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.528
_diffrn_reflns_theta_max         54.981
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3865
_reflns_number_gt                3579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+5.8152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3865
_refine_ls_number_parameters     272
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.250000 0.750000 0.500000 0.02219(11) Uani 1 2 d S . P . .
Cl1 Cl 0.16940(2) 0.62799(7) 0.47153(4) 0.03147(16) Uani 1 1 d . . . . .
N1 N 0.29882(8) 0.4161(2) 0.55416(13) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.29724(9) 0.4787(3) 0.44927(13) 0.0346(5) Uani 1 1 d . . . . .
C1 C 0.28413(9) 0.5346(3) 0.50082(14) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.31993(11) 0.3255(4) 0.4718(2) 0.0467(8) Uani 1 1 d . . . . .
H2 H 0.332389 0.260216 0.445407 0.056 Uiso 1 1 calc R U . . .
C3 C 0.32092(12) 0.2877(4) 0.5368(2) 0.0451(7) Uani 1 1 d . . . . .
H3 H 0.334307 0.190680 0.565869 0.054 Uiso 1 1 calc R U . . .
C4 C 0.29660(11) 0.4260(3) 0.62561(17) 0.0385(6) Uani 1 1 d . . . . .
H4A H 0.278278 0.328855 0.629474 0.046 Uiso 1 1 calc R U . . .
H4B H 0.274396 0.520555 0.621845 0.046 Uiso 1 1 calc R U . . .
C5 C 0.35302(10) 0.4402(3) 0.69900(16) 0.0338(6) Uani 1 1 d . . . . .
C6 C 0.39154(11) 0.5478(3) 0.70345(18) 0.0395(6) Uani 1 1 d . . . . .
H6 H 0.382829 0.611143 0.658817 0.047 Uiso 1 1 calc R U . . .
C7 C 0.44203(12) 0.5639(4) 0.77140(18) 0.0430(7) Uani 1 1 d . . . . .
H7 H 0.467782 0.637992 0.773016 0.052 Uiso 1 1 calc R U . . .
C8 C 0.45615(12) 0.4727(4) 0.83844(18) 0.0436(7) Uani 1 1 d . . . . .
C9 C 0.41741(13) 0.3649(4) 0.83325(18) 0.0485(7) Uani 1 1 d . . . . .
H9 H 0.426030 0.301067 0.877718 0.058 Uiso 1 1 calc R U . . .
C10 C 0.36666(12) 0.3485(4) 0.76485(17) 0.0418(6) Uani 1 1 d . . . . .
H10 H 0.340900 0.273904 0.762856 0.050 Uiso 1 1 calc R U . . .
C11 C 0.50948(14) 0.4903(5) 0.9120(2) 0.0604(9) Uani 1 1 d . . . . .
H11 H 0.517523 0.415133 0.952443 0.072 Uiso 1 1 calc R U . . .
C12 C 0.54733(15) 0.5982(6) 0.9281(2) 0.0741(12) Uani 1 1 d . . . . .
H12A H 0.541489 0.676327 0.889825 0.089 Uiso 1 1 calc R U . . .
H12B H 0.580581 0.598191 0.978091 0.089 Uiso 1 1 calc R U . . .
C13 C 0.29209(12) 0.5671(4) 0.38286(17) 0.0435(7) Uani 1 1 d . . . . .
H13A H 0.321138 0.529701 0.374016 0.052 Uiso 1 1 calc R U . . .
H13B H 0.298855 0.682298 0.397113 0.052 Uiso 1 1 calc R U . . .
C14 C 0.23723(12) 0.5513(4) 0.30629(17) 0.0390(6) Uani 1 1 d . . . . .
C15 C 0.18910(13) 0.6006(5) 0.3005(2) 0.0601(10) Uani 1 1 d . . . . .
H15 H 0.189968 0.633168 0.346638 0.072 Uiso 1 1 calc R U . . .
C16 C 0.14013(14) 0.6033(5) 0.2293(2) 0.0589(9) Uani 1 1 d . . . . .
H16 H 0.107834 0.637654 0.227149 0.071 Uiso 1 1 calc R U . . .
C17 C 0.13695(13) 0.5568(4) 0.16020(18) 0.0439(7) Uani 1 1 d . . . . .
C18 C 0.18471(13) 0.5018(4) 0.16670(17) 0.0429(7) Uani 1 1 d . . . . .
H18 H 0.183663 0.466137 0.120847 0.051 Uiso 1 1 calc R U . . .
C19 C 0.23395(13) 0.4977(3) 0.23851(16) 0.0394(6) Uani 1 1 d . . . . .
H19 H 0.265888 0.457620 0.241251 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0816(2) 0.5750(8) 0.0857(3) 0.0411(14) Uani 0.743(10) 1 d . U P A 1
H20 H 0.053206 0.622879 0.089811 0.049 Uiso 0.743(10) 1 calc R U P A 1
C21 C 0.06970(17) 0.5299(6) 0.0157(3) 0.0525(15) Uani 0.743(10) 1 d . U P A 1
H21A H 0.097025 0.481508 0.009228 0.063 Uiso 0.743(10) 1 calc R U P A 1
H21B H 0.033707 0.545488 -0.028600 0.063 Uiso 0.743(10) 1 calc R U P A 1
C20' C 0.0982(7) 0.545(2) 0.0793(12) 0.051(5) Uani 0.257(10) 1 d D U P A 2
H20' H 0.102546 0.475600 0.045444 0.061 Uiso 0.257(10) 1 calc R U P A 2
C21' C 0.0556(7) 0.639(2) 0.0544(11) 0.072(5) Uani 0.257(10) 1 d D U P A 2
H21C H 0.052981 0.707414 0.090441 0.087 Uiso 0.257(10) 1 calc R U P A 2
H21D H 0.027263 0.639598 0.000354 0.087 Uiso 0.257(10) 1 calc R U P A 2
C22 C 0.54736(18) 0.1225(7) 0.8126(3) 0.0967(16) Uani 1 1 d . . . . .
H22A H 0.576570 0.045016 0.844416 0.145 Uiso 1 1 calc R U . . .
H22B H 0.537009 0.178375 0.845986 0.145 Uiso 1 1 calc R U . . .
H22C H 0.560489 0.200954 0.789725 0.145 Uiso 1 1 calc R U . . .
C23 C 0.500000 0.0385(7) 0.750000 0.0686(15) Uani 1 2 d DS T P . .
O1 O 0.500000 -0.1047(12) 0.750000 0.067(7) Uani 0.47(5) 2 d S TU P . .
O1' O 0.4944(8) -0.087(3) 0.7833(19) 0.101(7) Uani 0.26(3) 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.039(2) . ?
Pd1 C1 2.039(2) 7_566 ?
Pd1 Cl1 2.3062(6) . ?
Pd1 Cl1 2.3063(6) 7_566 ?
N1 C1 1.347(3) . ?
N1 C3 1.378(4) . ?
N1 C4 1.467(4) . ?
N2 C1 1.354(3) . ?
N2 C2 1.394(4) . ?
N2 C13 1.457(4) . ?
C2 C3 1.324(5) . ?
C4 C5 1.510(4) . ?
C5 C10 1.388(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.373(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.390(5) . ?
C8 C11 1.466(4) . ?
C9 C10 1.381(4) . ?
C11 C12 1.312(6) . ?
C13 C14 1.515(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.391(4) . ?
C17 C18 1.385(4) . ?
C17 C20' 1.40(2) . ?
C17 C20 1.505(7) . ?
C18 C19 1.385(4) . ?
C20 C21 1.309(8) . ?
C20' C21' 1.309(17) . ?
C22 C23 1.452(5) . ?
C23 O1 1.192(12) . ?
C23 O1' 1.297(14) 2_656 ?
C23 O1' 1.298(14) . ?
O1 O1' 0.78(4) 2_656 ?
O1' O1' 1.53(8) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0 . 7_566 ?
C1 Pd1 Cl1 91.75(7) . . ?
C1 Pd1 Cl1 88.25(7) 7_566 . ?
C1 Pd1 Cl1 88.25(7) . 7_566 ?
C1 Pd1 Cl1 91.75(7) 7_566 7_566 ?
Cl1 Pd1 Cl1 180.0 . 7_566 ?
C1 N1 C3 111.1(2) . . ?
C1 N1 C4 125.1(2) . . ?
C3 N1 C4 123.6(2) . . ?
C1 N2 C2 109.8(2) . . ?
C1 N2 C13 125.9(2) . . ?
C2 N2 C13 124.2(2) . . ?
N1 C1 N2 104.8(2) . . ?
N1 C1 Pd1 126.71(17) . . ?
N2 C1 Pd1 128.47(19) . . ?
C3 C2 N2 107.4(2) . . ?
C2 C3 N1 106.9(3) . . ?
N1 C4 C5 112.1(2) . . ?
C10 C5 C6 118.6(3) . . ?
C10 C5 C4 120.0(2) . . ?
C6 C5 C4 121.4(2) . . ?
C7 C6 C5 121.0(3) . . ?
C6 C7 C8 121.0(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C11 120.6(3) . . ?
C7 C8 C11 121.8(3) . . ?
C10 C9 C8 121.4(3) . . ?
C9 C10 C5 120.5(3) . . ?
C12 C11 C8 127.2(4) . . ?
N2 C13 C14 115.4(2) . . ?
C19 C14 C15 117.7(3) . . ?
C19 C14 C13 121.0(2) . . ?
C15 C14 C13 121.1(2) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C17 121.3(3) . . ?
C18 C17 C16 117.2(3) . . ?
C18 C17 C20' 103.2(8) . . ?
C16 C17 C20' 139.6(8) . . ?
C18 C17 C20 126.9(3) . . ?
C16 C17 C20 115.9(3) . . ?
C19 C18 C17 121.5(3) . . ?
C14 C19 C18 120.8(3) . . ?
C21 C20 C17 125.0(5) . . ?
C21' C20' C17 114.3(17) . . ?
O1 C23 O1' 36(2) . 2_656 ?
O1 C23 O1' 36(2) . . ?
O1' C23 O1' 72(4) 2_656 . ?
O1 C23 C22 118.8(3) . 2_656 ?
O1' C23 C22 105.0(12) 2_656 2_656 ?
O1' C23 C22 121.3(9) . 2_656 ?
O1 C23 C22 118.8(3) . . ?
O1' C23 C22 121.3(9) 2_656 . ?
O1' C23 C22 105.0(12) . . ?
C22 C23 C22 122.4(6) 2_656 . ?
O1' O1 C23 79(2) 2_656 . ?
C23 O1' O1' 54(2) . 2_656 ?

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
C3 N1 C1 N2 0.1(3) . . . . ?
C4 N1 C1 N2 174.9(2) . . . . ?
C3 N1 C1 Pd1 -179.65(18) . . . . ?
C4 N1 C1 Pd1 -4.9(3) . . . . ?
C2 N2 C1 N1 0.0(3) . . . . ?
C13 N2 C1 N1 -176.3(2) . . . . ?
C2 N2 C1 Pd1 179.81(18) . . . . ?
C13 N2 C1 Pd1 3.5(4) . . . . ?
C1 N2 C2 C3 -0.2(3) . . . . ?
C13 N2 C2 C3 176.2(3) . . . . ?
N2 C2 C3 N1 0.3(3) . . . . ?
C1 N1 C3 C2 -0.3(3) . . . . ?
C4 N1 C3 C2 -175.1(2) . . . . ?
C1 N1 C4 C5 -107.1(3) . . . . ?
C3 N1 C4 C5 67.0(3) . . . . ?
N1 C4 C5 C10 -135.3(3) . . . . ?
N1 C4 C5 C6 46.9(4) . . . . ?
C10 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C11 -178.9(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C11 C8 C9 C10 179.0(3) . . . . ?
C8 C9 C10 C5 0.0(5) . . . . ?
C6 C5 C10 C9 0.3(4) . . . . ?
C4 C5 C10 C9 -177.6(3) . . . . ?
C9 C8 C11 C12 -172.0(4) . . . . ?
C7 C8 C11 C12 7.4(6) . . . . ?
C1 N2 C13 C14 -89.1(3) . . . . ?
C2 N2 C13 C14 95.0(3) . . . . ?
N2 C13 C14 C19 -124.0(3) . . . . ?
N2 C13 C14 C15 60.5(4) . . . . ?
C19 C14 C15 C16 -2.9(6) . . . . ?
C13 C14 C15 C16 172.7(3) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C15 C16 C17 C20' -177.8(12) . . . . ?
C15 C16 C17 C20 -176.4(4) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C20' C17 C18 C19 178.3(8) . . . . ?
C20 C17 C18 C19 176.8(4) . . . . ?
C15 C14 C19 C18 3.5(5) . . . . ?
C13 C14 C19 C18 -172.1(3) . . . . ?
C17 C18 C19 C14 -1.1(4) . . . . ?
C18 C17 C20 C21 5.2(8) . . . . ?
C16 C17 C20 C21 -176.1(5) . . . . ?
C18 C17 C20' C21' -157.4(14) . . . . ?
C16 C17 C20' C21' 23(2) . . . . ?
O1' C23 O1 O1' 180.000(12) . . . 2_656 ?
C22 C23 O1 O1' 75.4(14) 2_656 . . 2_656 ?
C22 C23 O1 O1' -104.6(14) . . . 2_656 ?
O1 C23 O1' O1' 0.00(3) . . . 2_656 ?
C22 C23 O1' O1' 97.1(16) 2_656 . . 2_656 ?
C22 C23 O1' O1' -118.6(12) . . . 2_656 ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_mo_231007a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j58mm
_database_code_depnum_ccdc_archive 'CCDC 2328770'
loop_
_audit_author_name
_audit_author_address
'ke zhang'
;fudan university
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 Cl2 N4 Pd'
_chemical_formula_weight         726.01

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.665(3)
_cell_length_b                   8.580(3)
_cell_length_c                   18.918(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.789(7)
_cell_angle_gamma                90
_cell_volume                     1688.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    258(2)
_cell_measurement_reflns_used    3543
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.32

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.741
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      258(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13726
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3888
_reflns_number_gt                2883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+1.1474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     224
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.03771(10) Uani 1 2 d S . P . .
Cl1 Cl 0.36060(7) 0.63755(10) 0.55449(4) 0.0519(2) Uani 1 1 d . . . . .
N1 N 0.4778(2) 0.7145(3) 0.36933(14) 0.0464(6) Uani 1 1 d . . . . .
N2 N 0.5885(2) 0.8242(3) 0.46398(15) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.5238(3) 0.6914(3) 0.44111(16) 0.0405(7) Uani 1 1 d . . . . .
C2 C 0.5823(3) 0.9266(4) 0.4074(2) 0.0615(10) Uani 1 1 d . . . . .
H2 H 0.619790 1.024871 0.409958 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5132(3) 0.8590(4) 0.3487(2) 0.0597(9) Uani 1 1 d . . . . .
H3 H 0.492378 0.901154 0.302306 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4011(3) 0.6016(4) 0.32047(18) 0.0557(9) Uani 1 1 d . . . . .
H4A H 0.422067 0.497814 0.339880 0.067 Uiso 1 1 calc R U . . .
H4B H 0.425075 0.606960 0.273965 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2585(3) 0.6249(4) 0.30861(16) 0.0492(8) Uani 1 1 d . . . . .
C6 C 0.1894(3) 0.7002(4) 0.24862(19) 0.0601(9) Uani 1 1 d . . . . .
H6 H 0.232155 0.741221 0.214963 0.072 Uiso 1 1 calc R U . . .
C7 C 0.0571(4) 0.7165(4) 0.2372(2) 0.0673(11) Uani 1 1 d . . . . .
H7 H 0.013010 0.768895 0.196093 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0101(4) 0.6574(4) 0.2847(2) 0.0644(10) Uani 1 1 d D . . . .
C9 C 0.0599(4) 0.5801(6) 0.3451(2) 0.0823(13) Uani 1 1 d . . . . .
H9 H 0.017275 0.538110 0.378585 0.099 Uiso 1 1 calc R U . . .
C10 C 0.1905(4) 0.5647(5) 0.3563(2) 0.0769(12) Uani 1 1 d . . . . .
H10 H 0.234591 0.511990 0.397235 0.092 Uiso 1 1 calc R U . . .
C11 C -0.1510(9) 0.6742(18) 0.2647(6) 0.081(3) Uani 0.756(17) 1 d . U P A 1
H11 H -0.186488 0.733690 0.224154 0.097 Uiso 0.756(17) 1 calc R U P A 1
C12 C -0.2297(8) 0.6098(13) 0.3011(5) 0.112(4) Uani 0.756(17) 1 d . U P A 1
H12A H -0.197030 0.549671 0.341876 0.134 Uiso 0.756(17) 1 calc R U P A 1
H12B H -0.318012 0.624520 0.285864 0.134 Uiso 0.756(17) 1 calc R U P A 1
C11' C -0.150(2) 0.660(6) 0.2915(17) 0.071(8) Uani 0.244(17) 1 d D U P A 2
H11' H -0.173510 0.606582 0.329332 0.086 Uiso 0.244(17) 1 calc R U P A 2
C12' C -0.234(3) 0.733(4) 0.2461(17) 0.119(12) Uani 0.244(17) 1 d . U P A 2
H12C H -0.210590 0.786585 0.208170 0.143 Uiso 0.244(17) 1 calc R U P A 2
H12D H -0.318861 0.734038 0.250687 0.143 Uiso 0.244(17) 1 calc R U P A 2
C13 C 0.6569(3) 0.8546(4) 0.53854(19) 0.0579(9) Uani 1 1 d . . . . .
H13A H 0.630996 0.777329 0.569928 0.069 Uiso 1 1 calc R U . . .
H13B H 0.630987 0.955932 0.553011 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8009(3) 0.8516(4) 0.55009(17) 0.0477(7) Uani 1 1 d . . . . .
C15 C 0.8731(3) 0.9574(4) 0.5971(2) 0.0654(10) Uani 1 1 d . . . . .
H15 H 0.831986 1.032132 0.619479 0.078 Uiso 1 1 calc R U . . .
C16 C 1.0056(4) 0.9536(5) 0.6112(2) 0.0801(13) Uani 1 1 d . . . . .
H16 H 1.053290 1.024306 0.643598 0.096 Uiso 1 1 calc R U . . .
C17 C 1.0671(3) 0.8455(5) 0.5774(2) 0.0731(11) Uani 1 1 d . . . . .
H17 H 1.156452 0.843138 0.586772 0.088 Uiso 1 1 calc R U . . .
C18 C 0.9967(3) 0.7414(5) 0.5301(2) 0.0702(11) Uani 1 1 d . . . . .
H18 H 1.038082 0.669115 0.506510 0.084 Uiso 1 1 calc R U . . .
C19 C 0.8644(3) 0.7435(4) 0.5171(2) 0.0614(9) Uani 1 1 d . . . . .
H19 H 0.817278 0.670624 0.485693 0.074 Uiso 1 1 calc R U . . .


_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
Pd1 C1 2.031(3) 3_666 ?
Pd1 C1 2.031(3) . ?
Pd1 Cl1 2.3118(8) 3_666 ?
Pd1 Cl1 2.3118(8) . ?
N1 C1 1.352(4) . ?
N1 C3 1.377(4) . ?
N1 C4 1.458(4) . ?
N2 C1 1.352(4) . ?
N2 C2 1.375(4) . ?
N2 C13 1.461(4) . ?
C2 C3 1.323(5) . ?
C4 C5 1.501(4) . ?
C5 C6 1.370(4) . ?
C5 C10 1.376(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.387(5) . ?
C8 C11 1.474(10) . ?
C8 C11' 1.524(19) . ?
C9 C10 1.368(5) . ?
C11 C12 1.318(16) . ?
C11' C12' 1.26(5) . ?
C13 C14 1.503(4) . ?
C14 C19 1.377(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.379(5) . ?
C16 C17 1.372(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.377(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0 3_666 . ?
C1 Pd1 Cl1 90.15(8) 3_666 3_666 ?
C1 Pd1 Cl1 89.85(8) . 3_666 ?
C1 Pd1 Cl1 89.85(8) 3_666 . ?
C1 Pd1 Cl1 90.15(8) . . ?
Cl1 Pd1 Cl1 180.0 3_666 . ?
C1 N1 C3 110.8(3) . . ?
C1 N1 C4 124.5(3) . . ?
C3 N1 C4 124.7(3) . . ?
C1 N2 C2 110.9(3) . . ?
C1 N2 C13 124.7(3) . . ?
C2 N2 C13 124.4(3) . . ?
N1 C1 N2 104.1(3) . . ?
N1 C1 Pd1 127.4(2) . . ?
N2 C1 Pd1 128.5(2) . . ?
C3 C2 N2 107.2(3) . . ?
C2 C3 N1 107.1(3) . . ?
N1 C4 C5 114.4(3) . . ?
C6 C5 C10 117.1(3) . . ?
C6 C5 C4 121.8(3) . . ?
C10 C5 C4 121.0(3) . . ?
C5 C6 C7 121.2(3) . . ?
C8 C7 C6 121.6(3) . . ?
C7 C8 C9 117.1(4) . . ?
C7 C8 C11 116.7(6) . . ?
C9 C8 C11 126.2(6) . . ?
C7 C8 C11' 135.7(14) . . ?
C9 C8 C11' 107.2(14) . . ?
C10 C9 C8 121.1(4) . . ?
C9 C10 C5 121.9(4) . . ?
C12 C11 C8 123.8(10) . . ?
C12' C11' C8 121(3) . . ?
N2 C13 C14 114.4(3) . . ?
C19 C14 C15 118.4(3) . . ?
C19 C14 C13 122.3(3) . . ?
C15 C14 C13 119.3(3) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 120.0(4) . . ?
C14 C19 C18 121.0(3) . . ?

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
C3 N1 C1 N2 -0.3(3) . . . . ?
C4 N1 C1 N2 179.8(3) . . . . ?
C3 N1 C1 Pd1 179.7(2) . . . . ?
C4 N1 C1 Pd1 -0.3(4) . . . . ?
C2 N2 C1 N1 0.0(3) . . . . ?
C13 N2 C1 N1 -179.4(3) . . . . ?
C2 N2 C1 Pd1 180.0(2) . . . . ?
C13 N2 C1 Pd1 0.6(4) . . . . ?
C1 N2 C2 C3 0.3(4) . . . . ?
C13 N2 C2 C3 179.7(3) . . . . ?
N2 C2 C3 N1 -0.5(4) . . . . ?
C1 N1 C3 C2 0.5(4) . . . . ?
C4 N1 C3 C2 -179.5(3) . . . . ?
C1 N1 C4 C5 95.0(4) . . . . ?
C3 N1 C4 C5 -85.0(4) . . . . ?
N1 C4 C5 C6 98.7(4) . . . . ?
N1 C4 C5 C10 -84.4(4) . . . . ?
C10 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C6 C7 C8 C11 -176.7(7) . . . . ?
C6 C7 C8 C11' 176(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C11 C8 C9 C10 176.5(8) . . . . ?
C11' C8 C9 C10 -177.2(19) . . . . ?
C8 C9 C10 C5 0.2(7) . . . . ?
C6 C5 C10 C9 -0.7(6) . . . . ?
C4 C5 C10 C9 -177.7(4) . . . . ?
C7 C8 C11 C12 172.9(9) . . . . ?
C9 C8 C11 C12 -3.4(16) . . . . ?
C7 C8 C11' C12' -2(5) . . . . ?
C9 C8 C11' C12' 175(3) . . . . ?
C1 N2 C13 C14 107.8(3) . . . . ?
C2 N2 C13 C14 -71.5(4) . . . . ?
N2 C13 C14 C19 -40.2(5) . . . . ?
N2 C13 C14 C15 142.0(3) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C16 177.3(4) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C15 C14 C19 C18 -0.6(6) . . . . ?
C13 C14 C19 C18 -178.5(4) . . . . ?
C17 C18 C19 C14 1.5(6) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.064

