# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_VL2LT
_database_code_depnum_ccdc_archive 'CCDC 2512443'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Cl3 N2 Pd Sn, C H2 Cl2'
_chemical_formula_sum            'C31 H43 Cl5 N2 Pd Sn'
_chemical_formula_weight         846.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   9.486(2)
_cell_length_b                   19.360(4)
_cell_length_c                   19.735(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3624.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56414
_cell_measurement_theta_min      1.835
_cell_measurement_theta_max      31.093

_exptl_crystal_description       'Thick blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.072
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78923
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         31.093
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8605
_reflns_number_gt                8284
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Geometry restrains have
been applied to disordered residues (SADI, DFIX, DANG).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+2.2144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0071(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8605
_refine_ls_number_parameters     206
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Pd_11 Pd 0.79537(2) 0.35342(2) 0.250000 0.02040(4) Uani 1 2 d S T P . .
C13_12 C 0.64229(12) 0.45634(6) 0.37437(6) 0.02202(18) Uani 1 1 d . . . . .
C14_12 C 0.56662(13) 0.40766(6) 0.41250(6) 0.02376(19) Uani 1 1 d . . . . .
C15_12 C 0.60158(16) 0.40118(8) 0.48093(7) 0.0314(3) Uani 1 1 d . . . . .
H15_12 H 0.552317 0.368829 0.508303 0.038 Uiso 1 1 calc R U . . .
C16_12 C 0.7071(2) 0.44126(11) 0.50953(8) 0.0427(4) Uani 1 1 d . . . . .
H16_12 H 0.728850 0.436389 0.556276 0.051 Uiso 1 1 calc R U . . .
C17_12 C 0.78093(18) 0.48822(10) 0.47054(8) 0.0410(4) Uani 1 1 d . . . . .
H17_12 H 0.853996 0.514758 0.490690 0.049 Uiso 1 1 calc R U . . .
C18_12 C 0.74973(14) 0.49727(7) 0.40190(6) 0.0282(2) Uani 1 1 d . . . . .
N2_12 N 0.60405(10) 0.46795(5) 0.30433(5) 0.02072(15) Uani 1 1 d . . . . .
C1_12 C 0.65817(16) 0.43406(8) 0.250000 0.0194(2) Uani 1 2 d S T P A .
C21A_12 C 0.7675(3) 0.62427(10) 0.37965(10) 0.0488(5) Uani 1 1 d . . . . .
H21A_12 H 0.666078 0.625418 0.370280 0.073 Uiso 1 1 calc R U . . .
H21B_12 H 0.815176 0.659472 0.352290 0.073 Uiso 1 1 calc R U . . .
H21C_12 H 0.783769 0.633620 0.427819 0.073 Uiso 1 1 calc R U . . .
C20A_12 C 0.9855(2) 0.55184(15) 0.37382(12) 0.0581(6) Uani 1 1 d . . . . .
H20A_12 H 1.031362 0.583579 0.342049 0.087 Uiso 1 1 calc R U . . .
H20B_12 H 1.021893 0.505013 0.366844 0.087 Uiso 1 1 calc R U . . .
H20C_12 H 1.005131 0.566544 0.420391 0.087 Uiso 1 1 calc R U . . .
C19A_12 C 0.82644(17) 0.55245(9) 0.36165(7) 0.0348(3) Uani 1 1 d . . . . .
H19A_12 H 0.809114 0.543907 0.312375 0.042 Uiso 1 1 calc R U . . .
C3_12 C 0.51862(13) 0.52257(7) 0.28426(6) 0.02413(19) Uani 1 1 d . . . . .
H3_12 H 0.469795 0.553784 0.313047 0.029 Uiso 1 1 calc R U . . .
C19B_12 C 0.44959(17) 0.36514(8) 0.38152(7) 0.0326(3) Uani 1 1 d . . . . .
H19B_12 H 0.478498 0.353399 0.334172 0.039 Uiso 1 1 calc R U . . .
C20B_12 C 0.4233(2) 0.29723(9) 0.41890(9) 0.0468(5) Uani 1 1 d . . . . .
H20D_12 H 0.512384 0.271997 0.423510 0.070 Uiso 1 1 calc R U . . .
H20E_12 H 0.356014 0.269170 0.393200 0.070 Uiso 1 1 calc R U . . .
H20F_12 H 0.384798 0.306981 0.463970 0.070 Uiso 1 1 calc R U . . .
C21B_12 C 0.3119(2) 0.40505(14) 0.37733(13) 0.0563(6) Uani 1 1 d . . . . .
H21D_12 H 0.278332 0.415454 0.423171 0.084 Uiso 1 1 calc R U . . .
H21E_12 H 0.241278 0.377162 0.353547 0.084 Uiso 1 1 calc R U . . .
H21F_12 H 0.327265 0.448274 0.352560 0.084 Uiso 1 1 calc R U . . .
C19_13 C 0.9884(3) 0.40788(18) 0.2743(2) 0.0412(7) Uani 0.5 1 d D . P A -1
H19A_13 H 1.004187 0.452421 0.250856 0.049 Uiso 0.5 1 calc R U P A -1
H19B_13 H 1.017058 0.408246 0.322527 0.049 Uiso 0.5 1 calc R U P A -1
C21_13 C 1.0186(3) 0.34804(18) 0.2375(2) 0.0448(12) Uani 0.5 1 d D . P A -1
H21_13 H 1.069141 0.351151 0.196099 0.054 Uiso 0.5 1 calc R U P A -1
C20_13 C 0.9745(3) 0.28320(17) 0.2617(3) 0.0443(14) Uani 0.5 1 d D . P A -1
H20A_13 H 1.002011 0.271056 0.308578 0.053 Uiso 0.5 1 calc R U P A -1
H20B_13 H 0.980212 0.244047 0.229519 0.053 Uiso 0.5 1 calc R U P A -1
Sn_21 Sn 0.64438(2) 0.24518(2) 0.250000 0.02257(4) Uani 1 2 d S T P A .
Cl_22 Cl 0.39631(5) 0.23076(3) 0.250000 0.02939(8) Uani 1 2 d S T P . .
Cl_23 Cl 0.69447(4) 0.16759(2) 0.15836(2) 0.03647(8) Uani 1 1 d . . . . .
C1_31 C 0.8792(4) 0.250000 0.500000 0.0551(7) Uani 1 2 d S TU P . .
H1A_31 H 0.818070 0.223117 0.469041 0.066 Uiso 0.5 1 calc R U P . .
H1B_31 H 0.818067 0.276882 0.530958 0.066 Uiso 0.5 1 calc R U P . .
Cl1_31 Cl 0.98677(13) 0.30603(6) 0.45318(5) 0.1004(3) Uani 1 1 d . 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
Pd_11 C1_12 2.0326(16) . ?
Pd_11 C21_13 2.134(3) . ?
Pd_11 C19_13 2.166(3) . ?
Pd_11 C20_13 2.189(3) . ?
Pd_11 Sn_21 2.5381(4) . ?
C13_12 C18_12 1.4008(17) . ?
C13_12 C14_12 1.4033(16) . ?
C13_12 N2_12 1.4465(15) . ?
C14_12 C15_12 1.3962(18) . ?
C14_12 C19B_12 1.5113(19) . ?
C15_12 C16_12 1.387(2) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.382(2) . ?
C16_12 H16_12 0.9500 . ?
C17_12 C18_12 1.3975(19) . ?
C17_12 H17_12 0.9500 . ?
C18_12 C19A_12 1.5171(19) . ?
N2_12 C1_12 1.3578(14) . ?
N2_12 C3_12 1.3898(15) . ?
C21A_12 C19A_12 1.540(3) . ?
C21A_12 H21A_12 0.9800 . ?
C21A_12 H21B_12 0.9800 . ?
C21A_12 H21C_12 0.9800 . ?
C20A_12 C19A_12 1.528(2) . ?
C20A_12 H20A_12 0.9800 . ?
C20A_12 H20B_12 0.9800 . ?
C20A_12 H20C_12 0.9800 . ?
C19A_12 H19A_12 1.0000 . ?
C3_12 C3_12 1.352(2) 6_556 ?
C3_12 H3_12 0.9500 . ?
C19B_12 C21B_12 1.520(3) . ?
C19B_12 C20B_12 1.528(2) . ?
C19B_12 H19B_12 1.0000 . ?
C20B_12 H20D_12 0.9800 . ?
C20B_12 H20E_12 0.9800 . ?
C20B_12 H20F_12 0.9800 . ?
C21B_12 H21D_12 0.9800 . ?
C21B_12 H21E_12 0.9800 . ?
C21B_12 H21F_12 0.9800 . ?
C19_13 C21_13 1.397(4) . ?
C19_13 H19A_13 0.9900 . ?
C19_13 H19B_13 0.9900 . ?
C21_13 C20_13 1.406(4) . ?
C21_13 H21_13 0.9500 . ?
C20_13 H20A_13 0.9900 . ?
C20_13 H20B_13 0.9900 . ?
Sn_21 Cl_22 2.3697(7) . ?
Sn_21 Cl_23 2.3987(5) . ?
Sn_21 Cl_23 2.3987(5) 6_556 ?
C1_31 Cl1_31 1.753(2) . ?
C1_31 Cl1_31 1.753(2) 4_556 ?
C1_31 H1A_31 0.9900 . ?
C1_31 H1B_31 0.9900 . ?

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_12 Pd_11 C21_13 132.28(10) . . ?
C1_12 Pd_11 C19_13 99.63(10) . . ?
C21_13 Pd_11 C19_13 37.89(12) . . ?
C1_12 Pd_11 C20_13 167.00(11) . . ?
C21_13 Pd_11 C20_13 37.94(11) . . ?
C19_13 Pd_11 C20_13 67.84(13) . . ?
C1_12 Pd_11 Sn_21 105.83(5) . . ?
C21_13 Pd_11 Sn_21 121.31(9) . . ?
C19_13 Pd_11 Sn_21 151.48(10) . . ?
C20_13 Pd_11 Sn_21 85.72(9) . . ?
C18_12 C13_12 C14_12 122.96(11) . . ?
C18_12 C13_12 N2_12 117.72(10) . . ?
C14_12 C13_12 N2_12 119.24(10) . . ?
C15_12 C14_12 C13_12 117.23(12) . . ?
C15_12 C14_12 C19B_12 121.11(11) . . ?
C13_12 C14_12 C19B_12 121.64(11) . . ?
C16_12 C15_12 C14_12 120.99(13) . . ?
C16_12 C15_12 H15_12 119.5 . . ?
C14_12 C15_12 H15_12 119.5 . . ?
C17_12 C16_12 C15_12 120.49(13) . . ?
C17_12 C16_12 H16_12 119.8 . . ?
C15_12 C16_12 H16_12 119.8 . . ?
C16_12 C17_12 C18_12 121.00(14) . . ?
C16_12 C17_12 H17_12 119.5 . . ?
C18_12 C17_12 H17_12 119.5 . . ?
C17_12 C18_12 C13_12 117.33(12) . . ?
C17_12 C18_12 C19A_12 119.62(12) . . ?
C13_12 C18_12 C19A_12 122.97(11) . . ?
C1_12 N2_12 C3_12 111.28(10) . . ?
C1_12 N2_12 C13_12 125.78(10) . . ?
C3_12 N2_12 C13_12 122.46(10) . . ?
N2_12 C1_12 N2_12 104.31(13) . 6_556 ?
N2_12 C1_12 Pd_11 127.82(7) . . ?
N2_12 C1_12 Pd_11 127.82(7) 6_556 . ?
C19A_12 C21A_12 H21A_12 109.5 . . ?
C19A_12 C21A_12 H21B_12 109.5 . . ?
H21A_12 C21A_12 H21B_12 109.5 . . ?
C19A_12 C21A_12 H21C_12 109.5 . . ?
H21A_12 C21A_12 H21C_12 109.5 . . ?
H21B_12 C21A_12 H21C_12 109.5 . . ?
C19A_12 C20A_12 H20A_12 109.5 . . ?
C19A_12 C20A_12 H20B_12 109.5 . . ?
H20A_12 C20A_12 H20B_12 109.5 . . ?
C19A_12 C20A_12 H20C_12 109.5 . . ?
H20A_12 C20A_12 H20C_12 109.5 . . ?
H20B_12 C20A_12 H20C_12 109.5 . . ?
C18_12 C19A_12 C20A_12 112.70(13) . . ?
C18_12 C19A_12 C21A_12 109.93(15) . . ?
C20A_12 C19A_12 C21A_12 109.22(17) . . ?
C18_12 C19A_12 H19A_12 108.3 . . ?
C20A_12 C19A_12 H19A_12 108.3 . . ?
C21A_12 C19A_12 H19A_12 108.3 . . ?
C3_12 C3_12 N2_12 106.56(6) 6_556 . ?
C3_12 C3_12 H3_12 126.7 6_556 . ?
N2_12 C3_12 H3_12 126.7 . . ?
C14_12 C19B_12 C21B_12 112.11(14) . . ?
C14_12 C19B_12 C20B_12 113.15(14) . . ?
C21B_12 C19B_12 C20B_12 108.89(15) . . ?
C14_12 C19B_12 H19B_12 107.5 . . ?
C21B_12 C19B_12 H19B_12 107.5 . . ?
C20B_12 C19B_12 H19B_12 107.5 . . ?
C19B_12 C20B_12 H20D_12 109.5 . . ?
C19B_12 C20B_12 H20E_12 109.5 . . ?
H20D_12 C20B_12 H20E_12 109.5 . . ?
C19B_12 C20B_12 H20F_12 109.5 . . ?
H20D_12 C20B_12 H20F_12 109.5 . . ?
H20E_12 C20B_12 H20F_12 109.5 . . ?
C19B_12 C21B_12 H21D_12 109.5 . . ?
C19B_12 C21B_12 H21E_12 109.5 . . ?
H21D_12 C21B_12 H21E_12 109.5 . . ?
C19B_12 C21B_12 H21F_12 109.5 . . ?
H21D_12 C21B_12 H21F_12 109.5 . . ?
H21E_12 C21B_12 H21F_12 109.5 . . ?
C21_13 C19_13 Pd_11 69.81(16) . . ?
C21_13 C19_13 H19A_13 116.7 . . ?
Pd_11 C19_13 H19A_13 116.7 . . ?
C21_13 C19_13 H19B_13 116.7 . . ?
Pd_11 C19_13 H19B_13 116.7 . . ?
H19A_13 C19_13 H19B_13 113.7 . . ?
C19_13 C21_13 C20_13 120.2(4) . . ?
C19_13 C21_13 Pd_11 72.30(16) . . ?
C20_13 C21_13 Pd_11 73.12(16) . . ?
C19_13 C21_13 H21_13 119.9 . . ?
C20_13 C21_13 H21_13 119.9 . . ?
Pd_11 C21_13 H21_13 126.6 . . ?
C21_13 C20_13 Pd_11 68.94(16) . . ?
C21_13 C20_13 H20A_13 116.8 . . ?
Pd_11 C20_13 H20A_13 116.8 . . ?
C21_13 C20_13 H20B_13 116.8 . . ?
Pd_11 C20_13 H20B_13 116.8 . . ?
H20A_13 C20_13 H20B_13 113.8 . . ?
Cl_22 Sn_21 Cl_23 97.060(14) . . ?
Cl_22 Sn_21 Cl_23 97.060(14) . 6_556 ?
Cl_23 Sn_21 Cl_23 97.88(3) . 6_556 ?
Cl_22 Sn_21 Pd_11 131.123(15) . . ?
Cl_23 Sn_21 Pd_11 113.906(14) . . ?
Cl_23 Sn_21 Pd_11 113.907(14) 6_556 . ?
Cl1_31 C1_31 Cl1_31 108.8(2) . 4_556 ?
Cl1_31 C1_31 H1A_31 109.9 . . ?
Cl1_31 C1_31 H1A_31 109.9 4_556 . ?
Cl1_31 C1_31 H1B_31 109.9 . . ?
Cl1_31 C1_31 H1B_31 109.9 4_556 . ?
H1A_31 C1_31 H1B_31 108.3 . . ?

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
C18_12 C13_12 C14_12 C15_12 0.45(19) . . . . ?
N2_12 C13_12 C14_12 C15_12 -176.22(12) . . . . ?
C18_12 C13_12 C14_12 C19B_12 178.96(13) . . . . ?
N2_12 C13_12 C14_12 C19B_12 2.28(18) . . . . ?
C13_12 C14_12 C15_12 C16_12 -0.2(2) . . . . ?
C19B_12 C14_12 C15_12 C16_12 -178.70(17) . . . . ?
C14_12 C15_12 C16_12 C17_12 -0.5(3) . . . . ?
C15_12 C16_12 C17_12 C18_12 1.0(3) . . . . ?
C16_12 C17_12 C18_12 C13_12 -0.8(3) . . . . ?
C16_12 C17_12 C18_12 C19A_12 176.13(19) . . . . ?
C14_12 C13_12 C18_12 C17_12 0.0(2) . . . . ?
N2_12 C13_12 C18_12 C17_12 176.73(14) . . . . ?
C14_12 C13_12 C18_12 C19A_12 -176.77(14) . . . . ?
N2_12 C13_12 C18_12 C19A_12 -0.1(2) . . . . ?
C18_12 C13_12 N2_12 C1_12 92.60(16) . . . . ?
C14_12 C13_12 N2_12 C1_12 -90.55(15) . . . . ?
C18_12 C13_12 N2_12 C3_12 -78.78(15) . . . . ?
C14_12 C13_12 N2_12 C3_12 98.07(14) . . . . ?
C3_12 N2_12 C1_12 N2_12 -0.60(17) . . . 6_556 ?
C13_12 N2_12 C1_12 N2_12 -172.80(7) . . . 6_556 ?
C3_12 N2_12 C1_12 Pd_11 177.16(10) . . . . ?
C13_12 N2_12 C1_12 Pd_11 5.0(2) . . . . ?
C17_12 C18_12 C19A_12 C20A_12 46.4(2) . . . . ?
C13_12 C18_12 C19A_12 C20A_12 -136.91(18) . . . . ?
C17_12 C18_12 C19A_12 C21A_12 -75.70(19) . . . . ?
C13_12 C18_12 C19A_12 C21A_12 101.01(17) . . . . ?
C1_12 N2_12 C3_12 C3_12 0.38(11) . . . 6_556 ?
C13_12 N2_12 C3_12 C3_12 172.88(8) . . . 6_556 ?
C15_12 C14_12 C19B_12 C21B_12 97.82(18) . . . . ?
C13_12 C14_12 C19B_12 C21B_12 -80.62(17) . . . . ?
C15_12 C14_12 C19B_12 C20B_12 -25.8(2) . . . . ?
C13_12 C14_12 C19B_12 C20B_12 155.76(13) . . . . ?
Pd_11 C19_13 C21_13 C20_13 -57.4(3) . . . . ?
C19_13 C21_13 C20_13 Pd_11 57.0(3) . . . . ?

_refine_diff_density_max         1.839
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_VL9LT
_database_code_depnum_ccdc_archive 'CCDC 2512447'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 Cl3 N2 Pd Sn'
_chemical_formula_sum            'C24 H31 Cl3 N2 Pd Sn'
_chemical_formula_weight         678.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.459(2)
_cell_length_b                   11.488(2)
_cell_length_c                   12.712(3)
_cell_angle_alpha                91.66(3)
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                116.71(3)
_cell_volume                     1352.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18787
_cell_measurement_theta_min      1.409
_cell_measurement_theta_max      31.103

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.293
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62992
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         31.103
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11743
_reflns_number_gt                11240
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Geometry restrains have
been applied to disordered residues (SADI).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+0.7146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0079(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11743
_refine_ls_number_parameters     315
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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
Pd_11 Pd 0.41745(2) 0.24648(2) 0.33905(2) 0.01042(2) Uani 1 1 d . . . . .
Sn_21 Sn 0.23223(2) 0.31966(2) 0.26716(2) 0.01480(3) Uani 1 1 d . . . . .
Cl_22 Cl 0.18957(4) 0.38439(3) 0.09605(3) 0.02345(6) Uani 1 1 d . . . . .
Cl_23 Cl -0.01381(4) 0.16645(4) 0.27306(4) 0.03281(8) Uani 1 1 d . . . . .
Cl_24 Cl 0.24039(4) 0.50318(3) 0.36613(3) 0.02648(6) Uani 1 1 d . . . . .
C20A_13 C 0.5351(4) 0.1871(4) 0.4618(3) 0.0213(7) Uani 0.442(6) 1 d D . P A 1
H20A_13 H 0.564569 0.120703 0.438788 0.026 Uiso 0.442(6) 1 calc R U P A 1
H20B_13 H 0.608849 0.257539 0.512918 0.026 Uiso 0.442(6) 1 calc R U P A 1
C21A_13 C 0.3906(3) 0.1407(3) 0.4805(2) 0.0248(8) Uani 0.442(6) 1 d D . P A 1
H21A_13 H 0.331865 0.050170 0.485924 0.030 Uiso 0.442(6) 1 calc R U P A 1
C19A_13 C 0.3349(8) 0.2302(8) 0.4909(10) 0.0325(18) Uani 0.442(6) 1 d D . P A 1
H19A_13 H 0.389060 0.305090 0.544784 0.039 Uiso 0.442(6) 1 calc R U P A 1
H19B_13 H 0.228904 0.192927 0.488683 0.039 Uiso 0.442(6) 1 calc R U P A 1
C20B_13 C 0.4915(4) 0.1420(4) 0.4487(3) 0.0266(7) Uani 0.558(6) 1 d D . P A 2
H20C_13 H 0.430913 0.046240 0.446253 0.032 Uiso 0.558(6) 1 calc R U P A 2
H20D_13 H 0.596377 0.168827 0.458215 0.032 Uiso 0.558(6) 1 calc R U P A 2
C21B_13 C 0.4458(3) 0.2202(3) 0.50474(17) 0.0255(6) Uani 0.558(6) 1 d D . P A 2
H21B_13 H 0.509955 0.282370 0.560173 0.031 Uiso 0.558(6) 1 calc R U P A 2
C19B_13 C 0.3067(5) 0.2077(6) 0.4800(7) 0.0198(8) Uani 0.558(6) 1 d D . P A 2
H19C_13 H 0.288375 0.278574 0.509926 0.024 Uiso 0.558(6) 1 calc R U P A 2
H19D_13 H 0.225645 0.119286 0.481141 0.024 Uiso 0.558(6) 1 calc R U P A 2
N1_12 N 0.50460(10) 0.16064(9) 0.14554(7) 0.01314(15) Uani 1 1 d . . . . .
N2_12 N 0.63638(10) 0.36951(8) 0.18508(7) 0.01208(14) Uani 1 1 d . . . . .
C1_12 C 0.52941(11) 0.26105(9) 0.21453(8) 0.01005(14) Uani 1 1 d . . . . .
C14_12 C 0.82194(12) 0.50367(11) 0.33021(9) 0.01473(17) Uani 1 1 d . . . . .
C19_12 C 0.84203(15) 0.38906(14) 0.36566(13) 0.0258(3) Uani 1 1 d . . . . .
H19A_12 H 0.942296 0.406565 0.362671 0.039 Uiso 1 1 calc R U . . .
H19B_12 H 0.777376 0.310863 0.318867 0.039 Uiso 1 1 calc R U . . .
H19C_12 H 0.819572 0.374797 0.438625 0.039 Uiso 1 1 calc R U . . .
C12_12 C 0.57985(13) -0.02516(13) 0.24518(11) 0.0207(2) Uani 1 1 d . . . . .
H12A_12 H 0.617647 0.056874 0.290200 0.031 Uiso 1 1 calc R U . . .
H12B_12 H 0.640960 -0.013948 0.188884 0.031 Uiso 1 1 calc R U . . .
H12C_12 H 0.579678 -0.094611 0.288240 0.031 Uiso 1 1 calc R U . . .
C4_12 C 0.39301(11) 0.02953(9) 0.14640(8) 0.01169(16) Uani 1 1 d . . . . .
C15_12 C 0.91418(13) 0.62820(12) 0.37934(10) 0.0186(2) Uani 1 1 d . . . . .
H15_12 H 0.984307 0.637092 0.436787 0.022 Uiso 1 1 calc R U . . .
C2_12 C 0.59075(14) 0.20123(11) 0.05615(9) 0.0182(2) Uani 1 1 d . . . . .
H2A_12 H 0.530652 0.199088 -0.009925 0.022 Uiso 1 1 calc R U . . .
H2B_12 H 0.638054 0.145199 0.043767 0.022 Uiso 1 1 calc R U . . .
C5_12 C 0.25500(12) -0.00628(10) 0.09389(9) 0.01363(17) Uani 1 1 d . . . . .
C9_12 C 0.42786(11) -0.06178(10) 0.19625(8) 0.01286(16) Uani 1 1 d . . . . .
C18_12 C 0.70171(11) 0.60159(10) 0.21621(8) 0.01252(16) Uani 1 1 d . . . . .
C17_12 C 0.79768(13) 0.72414(10) 0.26665(9) 0.01608(18) Uani 1 1 d . . . . .
H17_12 H 0.788665 0.799146 0.245850 0.019 Uiso 1 1 calc R U . . .
C21_12 C 0.58824(14) 0.59033(13) 0.12881(11) 0.0219(2) Uani 1 1 d . . . . .
H21A_12 H 0.505008 0.503821 0.125792 0.033 Uiso 1 1 calc R U . . .
H21B_12 H 0.627726 0.601868 0.060987 0.033 Uiso 1 1 calc R U . . .
H21C_12 H 0.557846 0.657958 0.142539 0.033 Uiso 1 1 calc R U . . .
C6_12 C 0.15024(12) -0.13585(10) 0.09397(9) 0.01487(17) Uani 1 1 d . . . . .
H6_12 H 0.055906 -0.161507 0.058816 0.018 Uiso 1 1 calc R U . . .
C7_12 C 0.18042(12) -0.22853(10) 0.14425(9) 0.01290(16) Uani 1 1 d . . . . .
C3_12 C 0.70133(14) 0.34092(11) 0.09544(10) 0.0190(2) Uani 1 1 d . . . . .
H3A_12 H 0.796770 0.345965 0.119714 0.023 Uiso 1 1 calc R U . . .
H3B_12 H 0.711825 0.401720 0.039546 0.023 Uiso 1 1 calc R U . . .
C13_12 C 0.71727(11) 0.49206(9) 0.24761(8) 0.01041(15) Uani 1 1 d . . . . .
C8_12 C 0.31942(12) -0.18999(10) 0.19517(9) 0.01357(16) Uani 1 1 d . . . . .
H8_12 H 0.340830 -0.252410 0.229942 0.016 Uiso 1 1 calc R U . . .
C16_12 C 0.90621(13) 0.73902(11) 0.34664(9) 0.01765(19) Uani 1 1 d . . . . .
C10_12 C 0.21652(15) 0.08829(12) 0.03589(12) 0.0220(2) Uani 1 1 d . . . . .
H10A_12 H 0.193367 0.060593 -0.040153 0.033 Uiso 1 1 calc R U . . .
H10B_12 H 0.298465 0.175949 0.047326 0.033 Uiso 1 1 calc R U . . .
H10C_12 H 0.132665 0.089911 0.062745 0.033 Uiso 1 1 calc R U . . .
C11_12 C 0.06507(13) -0.36789(10) 0.13995(10) 0.01765(19) Uani 1 1 d . . . . .
H11A_12 H -0.028212 -0.369032 0.145727 0.026 Uiso 1 1 calc R U . . .
H11B_12 H 0.088409 -0.411119 0.198834 0.026 Uiso 1 1 calc R U . . .
H11C_12 H 0.059936 -0.414221 0.072483 0.026 Uiso 1 1 calc R U . . .
C20_12 C 1.01614(17) 0.87289(14) 0.39446(12) 0.0298(3) Uani 1 1 d . . . . .
H20A_12 H 1.100852 0.903935 0.356249 0.045 Uiso 1 1 calc R U . . .
H20B_12 H 1.045156 0.868171 0.469312 0.045 Uiso 1 1 calc R U . . .
H20C_12 H 0.973884 0.933600 0.388889 0.045 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
Pd_11 C1_12 2.0287(11) . ?
Pd_11 C21B_13 2.147(2) . ?
Pd_11 C20B_13 2.168(3) . ?
Pd_11 C21A_13 2.170(3) . ?
Pd_11 C19A_13 2.172(12) . ?
Pd_11 C19B_13 2.180(9) . ?
Pd_11 C20A_13 2.201(4) . ?
Pd_11 Sn_21 2.5393(6) . ?
Sn_21 Cl_22 2.3834(7) . ?
Sn_21 Cl_24 2.3872(8) . ?
Sn_21 Cl_23 2.3874(10) . ?
C20A_13 C21A_13 1.406(4) . ?
C20A_13 H20A_13 0.9900 . ?
C20A_13 H20B_13 0.9900 . ?
C21A_13 C19A_13 1.400(6) . ?
C21A_13 H21A_13 0.9500 . ?
C19A_13 H19A_13 0.9900 . ?
C19A_13 H19B_13 0.9900 . ?
C20B_13 C21B_13 1.400(4) . ?
C20B_13 H20C_13 0.9900 . ?
C20B_13 H20D_13 0.9900 . ?
C21B_13 C19B_13 1.398(4) . ?
C21B_13 H21B_13 0.9500 . ?
C19B_13 H19C_13 0.9900 . ?
C19B_13 H19D_13 0.9900 . ?
N1_12 C1_12 1.3393(13) . ?
N1_12 C4_12 1.4333(15) . ?
N1_12 C2_12 1.4761(15) . ?
N2_12 C1_12 1.3425(14) . ?
N2_12 C13_12 1.4350(14) . ?
N2_12 C3_12 1.4841(15) . ?
C14_12 C13_12 1.3960(15) . ?
C14_12 C15_12 1.3979(17) . ?
C14_12 C19_12 1.4982(17) . ?
C19_12 H19A_12 0.9800 . ?
C19_12 H19B_12 0.9800 . ?
C19_12 H19C_12 0.9800 . ?
C12_12 C9_12 1.5087(17) . ?
C12_12 H12A_12 0.9800 . ?
C12_12 H12B_12 0.9800 . ?
C12_12 H12C_12 0.9800 . ?
C4_12 C5_12 1.3983(16) . ?
C4_12 C9_12 1.4038(15) . ?
C15_12 C16_12 1.3855(18) . ?
C15_12 H15_12 0.9500 . ?
C2_12 C3_12 1.5270(17) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C5_12 C6_12 1.3965(16) . ?
C5_12 C10_12 1.5052(17) . ?
C9_12 C8_12 1.3964(16) . ?
C18_12 C17_12 1.3960(16) . ?
C18_12 C13_12 1.4032(15) . ?
C18_12 C21_12 1.4996(17) . ?
C17_12 C16_12 1.3913(18) . ?
C17_12 H17_12 0.9500 . ?
C21_12 H21A_12 0.9800 . ?
C21_12 H21B_12 0.9800 . ?
C21_12 H21C_12 0.9800 . ?
C6_12 C7_12 1.3939(16) . ?
C6_12 H6_12 0.9500 . ?
C7_12 C8_12 1.3944(16) . ?
C7_12 C11_12 1.5056(16) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C8_12 H8_12 0.9500 . ?
C16_12 C20_12 1.5075(18) . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
C11_12 H11A_12 0.9800 . ?
C11_12 H11B_12 0.9800 . ?
C11_12 H11C_12 0.9800 . ?
C20_12 H20A_12 0.9800 . ?
C20_12 H20B_12 0.9800 . ?
C20_12 H20C_12 0.9800 . ?

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_12 Pd_11 C21B_13 135.87(8) . . ?
C1_12 Pd_11 C20B_13 103.55(10) . . ?
C21B_13 Pd_11 C20B_13 37.87(11) . . ?
C1_12 Pd_11 C21A_13 133.63(9) . . ?
C1_12 Pd_11 C19A_13 168.4(2) . . ?
C21A_13 Pd_11 C19A_13 37.6(2) . . ?
C1_12 Pd_11 C19B_13 171.20(15) . . ?
C21B_13 Pd_11 C19B_13 37.69(15) . . ?
C20B_13 Pd_11 C19B_13 68.03(17) . . ?
C1_12 Pd_11 C20A_13 101.69(10) . . ?
C21A_13 Pd_11 C20A_13 37.53(11) . . ?
C19A_13 Pd_11 C20A_13 67.1(2) . . ?
C1_12 Pd_11 Sn_21 102.73(3) . . ?
C21B_13 Pd_11 Sn_21 120.30(8) . . ?
C20B_13 Pd_11 Sn_21 151.65(10) . . ?
C21A_13 Pd_11 Sn_21 120.84(9) . . ?
C19A_13 Pd_11 Sn_21 88.4(2) . . ?
C19B_13 Pd_11 Sn_21 85.13(15) . . ?
C20A_13 Pd_11 Sn_21 155.38(10) . . ?
Cl_22 Sn_21 Cl_24 96.38(3) . . ?
Cl_22 Sn_21 Cl_23 94.91(4) . . ?
Cl_24 Sn_21 Cl_23 99.56(3) . . ?
Cl_22 Sn_21 Pd_11 130.15(2) . . ?
Cl_24 Sn_21 Pd_11 114.76(3) . . ?
Cl_23 Sn_21 Pd_11 115.47(2) . . ?
C21A_13 C20A_13 Pd_11 70.05(19) . . ?
C21A_13 C20A_13 H20A_13 116.6 . . ?
Pd_11 C20A_13 H20A_13 116.6 . . ?
C21A_13 C20A_13 H20B_13 116.6 . . ?
Pd_11 C20A_13 H20B_13 116.6 . . ?
H20A_13 C20A_13 H20B_13 113.6 . . ?
C19A_13 C21A_13 C20A_13 118.9(5) . . ?
C19A_13 C21A_13 Pd_11 71.3(5) . . ?
C20A_13 C21A_13 Pd_11 72.4(2) . . ?
C19A_13 C21A_13 H21A_13 120.6 . . ?
C20A_13 C21A_13 H21A_13 120.6 . . ?
Pd_11 C21A_13 H21A_13 127.8 . . ?
C21A_13 C19A_13 Pd_11 71.1(4) . . ?
C21A_13 C19A_13 H19A_13 116.5 . . ?
Pd_11 C19A_13 H19A_13 116.5 . . ?
C21A_13 C19A_13 H19B_13 116.5 . . ?
Pd_11 C19A_13 H19B_13 116.5 . . ?
H19A_13 C19A_13 H19B_13 113.5 . . ?
C21B_13 C20B_13 Pd_11 70.24(15) . . ?
C21B_13 C20B_13 H20C_13 116.6 . . ?
Pd_11 C20B_13 H20C_13 116.6 . . ?
C21B_13 C20B_13 H20D_13 116.6 . . ?
Pd_11 C20B_13 H20D_13 116.6 . . ?
H20C_13 C20B_13 H20D_13 113.6 . . ?
C19B_13 C21B_13 C20B_13 120.7(3) . . ?
C19B_13 C21B_13 Pd_11 72.4(4) . . ?
C20B_13 C21B_13 Pd_11 71.89(16) . . ?
C19B_13 C21B_13 H21B_13 119.6 . . ?
C20B_13 C21B_13 H21B_13 119.6 . . ?
Pd_11 C21B_13 H21B_13 128.3 . . ?
C21B_13 C19B_13 Pd_11 69.9(3) . . ?
C21B_13 C19B_13 H19C_13 116.7 . . ?
Pd_11 C19B_13 H19C_13 116.7 . . ?
C21B_13 C19B_13 H19D_13 116.7 . . ?
Pd_11 C19B_13 H19D_13 116.7 . . ?
H19C_13 C19B_13 H19D_13 113.7 . . ?
C1_12 N1_12 C4_12 125.31(9) . . ?
C1_12 N1_12 C2_12 112.93(9) . . ?
C4_12 N1_12 C2_12 121.18(9) . . ?
C1_12 N2_12 C13_12 126.67(9) . . ?
C1_12 N2_12 C3_12 112.21(9) . . ?
C13_12 N2_12 C3_12 118.07(9) . . ?
N1_12 C1_12 N2_12 108.35(9) . . ?
N1_12 C1_12 Pd_11 124.30(8) . . ?
N2_12 C1_12 Pd_11 127.33(8) . . ?
C13_12 C14_12 C15_12 118.29(11) . . ?
C13_12 C14_12 C19_12 122.69(11) . . ?
C15_12 C14_12 C19_12 118.99(11) . . ?
C14_12 C19_12 H19A_12 109.5 . . ?
C14_12 C19_12 H19B_12 109.5 . . ?
H19A_12 C19_12 H19B_12 109.5 . . ?
C14_12 C19_12 H19C_12 109.5 . . ?
H19A_12 C19_12 H19C_12 109.5 . . ?
H19B_12 C19_12 H19C_12 109.5 . . ?
C9_12 C12_12 H12A_12 109.5 . . ?
C9_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
C9_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C5_12 C4_12 C9_12 121.56(10) . . ?
C5_12 C4_12 N1_12 119.88(10) . . ?
C9_12 C4_12 N1_12 118.49(10) . . ?
C16_12 C15_12 C14_12 121.87(11) . . ?
C16_12 C15_12 H15_12 119.1 . . ?
C14_12 C15_12 H15_12 119.1 . . ?
N1_12 C2_12 C3_12 101.86(9) . . ?
N1_12 C2_12 H2A_12 111.4 . . ?
C3_12 C2_12 H2A_12 111.4 . . ?
N1_12 C2_12 H2B_12 111.4 . . ?
C3_12 C2_12 H2B_12 111.4 . . ?
H2A_12 C2_12 H2B_12 109.3 . . ?
C6_12 C5_12 C4_12 118.20(10) . . ?
C6_12 C5_12 C10_12 119.15(10) . . ?
C4_12 C5_12 C10_12 122.64(10) . . ?
C8_12 C9_12 C4_12 118.28(10) . . ?
C8_12 C9_12 C12_12 120.36(10) . . ?
C4_12 C9_12 C12_12 121.30(10) . . ?
C17_12 C18_12 C13_12 118.38(10) . . ?
C17_12 C18_12 C21_12 119.80(10) . . ?
C13_12 C18_12 C21_12 121.80(10) . . ?
C16_12 C17_12 C18_12 121.56(11) . . ?
C16_12 C17_12 H17_12 119.2 . . ?
C18_12 C17_12 H17_12 119.2 . . ?
C18_12 C21_12 H21A_12 109.5 . . ?
C18_12 C21_12 H21B_12 109.5 . . ?
H21A_12 C21_12 H21B_12 109.5 . . ?
C18_12 C21_12 H21C_12 109.5 . . ?
H21A_12 C21_12 H21C_12 109.5 . . ?
H21B_12 C21_12 H21C_12 109.5 . . ?
C7_12 C6_12 C5_12 121.75(10) . . ?
C7_12 C6_12 H6_12 119.1 . . ?
C5_12 C6_12 H6_12 119.1 . . ?
C6_12 C7_12 C8_12 118.66(10) . . ?
C6_12 C7_12 C11_12 119.88(10) . . ?
C8_12 C7_12 C11_12 121.43(10) . . ?
N2_12 C3_12 C2_12 102.07(9) . . ?
N2_12 C3_12 H3A_12 111.4 . . ?
C2_12 C3_12 H3A_12 111.4 . . ?
N2_12 C3_12 H3B_12 111.4 . . ?
C2_12 C3_12 H3B_12 111.4 . . ?
H3A_12 C3_12 H3B_12 109.2 . . ?
C14_12 C13_12 C18_12 121.20(10) . . ?
C14_12 C13_12 N2_12 119.38(10) . . ?
C18_12 C13_12 N2_12 118.96(9) . . ?
C7_12 C8_12 C9_12 121.53(10) . . ?
C7_12 C8_12 H8_12 119.2 . . ?
C9_12 C8_12 H8_12 119.2 . . ?
C15_12 C16_12 C17_12 118.58(10) . . ?
C15_12 C16_12 C20_12 120.44(12) . . ?
C17_12 C16_12 C20_12 120.94(12) . . ?
C5_12 C10_12 H10A_12 109.5 . . ?
C5_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C5_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C7_12 C11_12 H11A_12 109.5 . . ?
C7_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
C7_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
C16_12 C20_12 H20A_12 109.5 . . ?
C16_12 C20_12 H20B_12 109.5 . . ?
H20A_12 C20_12 H20B_12 109.5 . . ?
C16_12 C20_12 H20C_12 109.5 . . ?
H20A_12 C20_12 H20C_12 109.5 . . ?
H20B_12 C20_12 H20C_12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd_11 C20A_13 C21A_13 C19A_13 -56.0(6) . . . . ?
C20A_13 C21A_13 C19A_13 Pd_11 56.5(4) . . . . ?
Pd_11 C20B_13 C21B_13 C19B_13 55.7(5) . . . . ?
C20B_13 C21B_13 C19B_13 Pd_11 -55.4(3) . . . . ?
C4_12 N1_12 C1_12 N2_12 -176.32(10) . . . . ?
C2_12 N1_12 C1_12 N2_12 -4.99(13) . . . . ?
C4_12 N1_12 C1_12 Pd_11 2.36(15) . . . . ?
C2_12 N1_12 C1_12 Pd_11 173.69(8) . . . . ?
C13_12 N2_12 C1_12 N1_12 -165.89(10) . . . . ?
C3_12 N2_12 C1_12 N1_12 -6.25(13) . . . . ?
C13_12 N2_12 C1_12 Pd_11 15.47(16) . . . . ?
C3_12 N2_12 C1_12 Pd_11 175.12(8) . . . . ?
C1_12 N1_12 C4_12 C5_12 86.62(14) . . . . ?
C2_12 N1_12 C4_12 C5_12 -84.04(14) . . . . ?
C1_12 N1_12 C4_12 C9_12 -96.42(13) . . . . ?
C2_12 N1_12 C4_12 C9_12 92.92(13) . . . . ?
C13_12 C14_12 C15_12 C16_12 -1.52(18) . . . . ?
C19_12 C14_12 C15_12 C16_12 176.60(12) . . . . ?
C1_12 N1_12 C2_12 C3_12 13.29(14) . . . . ?
C4_12 N1_12 C2_12 C3_12 -174.98(10) . . . . ?
C9_12 C4_12 C5_12 C6_12 1.36(16) . . . . ?
N1_12 C4_12 C5_12 C6_12 178.22(10) . . . . ?
C9_12 C4_12 C5_12 C10_12 -177.35(11) . . . . ?
N1_12 C4_12 C5_12 C10_12 -0.49(16) . . . . ?
C5_12 C4_12 C9_12 C8_12 -1.93(15) . . . . ?
N1_12 C4_12 C9_12 C8_12 -178.83(9) . . . . ?
C5_12 C4_12 C9_12 C12_12 175.05(11) . . . . ?
N1_12 C4_12 C9_12 C12_12 -1.85(15) . . . . ?
C13_12 C18_12 C17_12 C16_12 -0.36(16) . . . . ?
C21_12 C18_12 C17_12 C16_12 -178.73(11) . . . . ?
C4_12 C5_12 C6_12 C7_12 -0.22(17) . . . . ?
C10_12 C5_12 C6_12 C7_12 178.54(11) . . . . ?
C5_12 C6_12 C7_12 C8_12 -0.30(16) . . . . ?
C5_12 C6_12 C7_12 C11_12 -178.48(11) . . . . ?
C1_12 N2_12 C3_12 C2_12 14.02(13) . . . . ?
C13_12 N2_12 C3_12 C2_12 175.59(10) . . . . ?
N1_12 C2_12 C3_12 N2_12 -15.13(12) . . . . ?
C15_12 C14_12 C13_12 C18_12 -1.75(16) . . . . ?
C19_12 C14_12 C13_12 C18_12 -179.79(11) . . . . ?
C15_12 C14_12 C13_12 N2_12 170.38(10) . . . . ?
C19_12 C14_12 C13_12 N2_12 -7.67(16) . . . . ?
C17_12 C18_12 C13_12 C14_12 2.66(15) . . . . ?
C21_12 C18_12 C13_12 C14_12 -179.00(11) . . . . ?
C17_12 C18_12 C13_12 N2_12 -169.50(10) . . . . ?
C21_12 C18_12 C13_12 N2_12 8.84(15) . . . . ?
C1_12 N2_12 C13_12 C14_12 74.74(14) . . . . ?
C3_12 N2_12 C13_12 C14_12 -83.86(13) . . . . ?
C1_12 N2_12 C13_12 C18_12 -112.95(12) . . . . ?
C3_12 N2_12 C13_12 C18_12 88.45(13) . . . . ?
C6_12 C7_12 C8_12 C9_12 -0.30(16) . . . . ?
C11_12 C7_12 C8_12 C9_12 177.85(10) . . . . ?
C4_12 C9_12 C8_12 C7_12 1.38(16) . . . . ?
C12_12 C9_12 C8_12 C7_12 -175.62(11) . . . . ?
C14_12 C15_12 C16_12 C17_12 3.74(18) . . . . ?
C14_12 C15_12 C16_12 C20_12 -174.23(12) . . . . ?
C18_12 C17_12 C16_12 C15_12 -2.77(18) . . . . ?
C18_12 C17_12 C16_12 C20_12 175.19(12) . . . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_VL9RT
_database_code_depnum_ccdc_archive 'CCDC 2512448'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 Cl3 N2 Pd Sn'
_chemical_formula_sum            'C24 H31 Cl3 N2 Pd Sn'
_chemical_formula_weight         678.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.564(2)
_cell_length_b                   11.587(2)
_cell_length_c                   13.012(3)
_cell_angle_alpha                92.01(3)
_cell_angle_beta                 95.75(3)
_cell_angle_gamma                116.82(3)
_cell_volume                     1408.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18031
_cell_measurement_theta_min      1.378
_cell_measurement_theta_max      31.107

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62302
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         31.107
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12291
_reflns_number_gt                10152
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Geometry restrains have
been applied to disordered residues (SADI).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+0.2841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.231(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12291
_refine_ls_number_parameters     315
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_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
Pd_11 Pd 0.42208(2) 0.24953(2) 0.33506(2) 0.04346(8) Uani 1 1 d . . . . .
Sn_21 Sn 0.23779(2) 0.32081(2) 0.26317(2) 0.06015(9) Uani 1 1 d . . . . .
Cl_22 Cl 0.19580(17) 0.38285(14) 0.09585(10) 0.0960(4) Uani 1 1 d . . . . .
Cl_23 Cl -0.00512(12) 0.16917(13) 0.26884(18) 0.1217(6) Uani 1 1 d . . . . .
Cl_24 Cl 0.24483(14) 0.50283(11) 0.35921(10) 0.0936(3) Uani 1 1 d . . . . .
C20A_13 C 0.5398(11) 0.1992(13) 0.4588(10) 0.081(4) Uani 0.418(14) 1 d D . P A
1
H20A_13 H 0.568137 0.133203 0.440058 0.097 Uiso 0.418(14) 1 calc R U P A 1
H20B_13 H 0.612082 0.270557 0.505743 0.097 Uiso 0.418(14) 1 calc R U P A 1
C21A_13 C 0.3968(12) 0.1551(12) 0.4770(9) 0.089(4) Uani 0.418(14) 1 d D . P A 1
H21A_13 H 0.337909 0.067791 0.483339 0.106 Uiso 0.418(14) 1 calc R U P A 1
C19A_13 C 0.3462(17) 0.2483(17) 0.4851(18) 0.091(5) Uani 0.418(14) 1 d D . P A
1
H19A_13 H 0.402756 0.323703 0.534144 0.109 Uiso 0.418(14) 1 calc R U P A 1
H19B_13 H 0.243831 0.215334 0.484502 0.109 Uiso 0.418(14) 1 calc R U P A 1
C20B_13 C 0.4944(12) 0.1465(11) 0.4444(8) 0.094(4) Uani 0.582(14) 1 d D . P A 2
H20C_13 H 0.434332 0.053655 0.443074 0.112 Uiso 0.582(14) 1 calc R U P A 2
H20D_13 H 0.595986 0.171683 0.453673 0.112 Uiso 0.582(14) 1 calc R U P A 2
C21B_13 C 0.4506(9) 0.2273(8) 0.4975(5) 0.087(3) Uani 0.582(14) 1 d D . P A 2
H21B_13 H 0.513203 0.291140 0.548706 0.105 Uiso 0.582(14) 1 calc R U P A 2
C19B_13 C 0.3100(9) 0.2095(11) 0.4714(12) 0.078(3) Uani 0.582(14) 1 d D . P A 2
H19C_13 H 0.288589 0.276694 0.498878 0.093 Uiso 0.582(14) 1 calc R U P A 2
H19D_13 H 0.233600 0.122222 0.472500 0.093 Uiso 0.582(14) 1 calc R U P A 2
N1_12 N 0.5077(2) 0.16199(18) 0.14591(17) 0.0535(5) Uani 1 1 d . . . . .
N2_12 N 0.6448(2) 0.36643(17) 0.18916(16) 0.0489(4) Uani 1 1 d . . . . .
C1_12 C 0.5343(2) 0.26082(17) 0.21463(16) 0.0395(3) Uani 1 1 d . . . . .
C14_12 C 0.8259(3) 0.5041(3) 0.3307(2) 0.0547(5) Uani 1 1 d . . . . .
C19_12 C 0.8489(5) 0.3922(4) 0.3658(5) 0.0913(14) Uani 1 1 d . . . . .
H19A_12 H 0.945595 0.423838 0.398406 0.137 Uiso 1 1 calc R U . . .
H19B_12 H 0.831907 0.332311 0.306990 0.137 Uiso 1 1 calc R U . . .
H19C_12 H 0.784018 0.348859 0.414437 0.137 Uiso 1 1 calc R U . . .
C12_12 C 0.5750(4) -0.0243(4) 0.2521(4) 0.0794(10) Uani 1 1 d . . . . .
H12A_12 H 0.606803 0.052019 0.299174 0.119 Uiso 1 1 calc R U . . .
H12B_12 H 0.640473 -0.007742 0.201936 0.119 Uiso 1 1 calc R U . . .
H12C_12 H 0.571184 -0.095047 0.290129 0.119 Uiso 1 1 calc R U . . .
C4_12 C 0.3969(3) 0.0310(2) 0.14621(19) 0.0468(4) Uani 1 1 d . . . . .
C15_12 C 0.9132(3) 0.6292(3) 0.3786(3) 0.0693(8) Uani 1 1 d . . . . .
H15_12 H 0.981805 0.640412 0.433979 0.083 Uiso 1 1 calc R U . . .
C2_12 C 0.6010(5) 0.1986(3) 0.0647(3) 0.0832(13) Uani 1 1 d . . . . .
H2A_12 H 0.547652 0.191642 -0.002409 0.100 Uiso 1 1 calc R U . . .
H2B_12 H 0.649525 0.145052 0.060564 0.100 Uiso 1 1 calc R U . . .
C5_12 C 0.2636(3) -0.0048(2) 0.0900(2) 0.0527(5) Uani 1 1 d . . . . .
C9_12 C 0.4280(3) -0.0589(2) 0.1973(2) 0.0510(5) Uani 1 1 d . . . . .
C18_12 C 0.7038(3) 0.5953(2) 0.2193(2) 0.0535(5) Uani 1 1 d . . . . .
C17_12 C 0.7972(4) 0.7174(3) 0.2701(3) 0.0673(8) Uani 1 1 d . . . . .
H17_12 H 0.786927 0.789345 0.250055 0.081 Uiso 1 1 calc R U . . .
C21_12 C 0.5900(5) 0.5817(5) 0.1343(4) 0.0916(14) Uani 1 1 d . . . . .
H21A_12 H 0.497508 0.530558 0.155212 0.137 Uiso 1 1 calc R U . . .
H21B_12 H 0.599328 0.539740 0.072681 0.137 Uiso 1 1 calc R U . . .
H21C_12 H 0.600190 0.666166 0.120618 0.137 Uiso 1 1 calc R U . . .
C6_12 C 0.1584(3) -0.1328(2) 0.0877(3) 0.0553(6) Uani 1 1 d . . . . .
H6_12 H 0.068891 -0.157830 0.050441 0.066 Uiso 1 1 calc R U . . .
C7_12 C 0.1846(3) -0.2238(2) 0.1399(2) 0.0521(5) Uani 1 1 d . . . . .
C3_12 C 0.7060(4) 0.3388(3) 0.1005(3) 0.0723(10) Uani 1 1 d . . . . .
H3A_12 H 0.801099 0.348247 0.121538 0.087 Uiso 1 1 calc R U . . .
H3B_12 H 0.710356 0.395507 0.046345 0.087 Uiso 1 1 calc R U . . .
C13_12 C 0.7228(2) 0.48924(19) 0.24954(17) 0.0424(4) Uani 1 1 d . . . . .
C8_12 C 0.3189(3) -0.1856(2) 0.1935(2) 0.0547(5) Uani 1 1 d . . . . .
H8_12 H 0.337142 -0.246410 0.228149 0.066 Uiso 1 1 calc R U . . .
C16_12 C 0.9015(4) 0.7351(3) 0.3469(3) 0.0725(9) Uani 1 1 d . . . . .
C10_12 C 0.2291(5) 0.0875(3) 0.0282(4) 0.0862(13) Uani 1 1 d . . . . .
H10A_12 H 0.180724 0.045469 -0.039173 0.129 Uiso 1 1 calc R U . . .
H10B_12 H 0.316074 0.163385 0.020733 0.129 Uiso 1 1 calc R U . . .
H10C_12 H 0.168449 0.112374 0.063574 0.129 Uiso 1 1 calc R U . . .
C11_12 C 0.0686(4) -0.3623(3) 0.1338(3) 0.0709(8) Uani 1 1 d . . . . .
H11A_12 H -0.014387 -0.363788 0.159068 0.106 Uiso 1 1 calc R U . . .
H11B_12 H 0.102348 -0.412076 0.175428 0.106 Uiso 1 1 calc R U . . .
H11C_12 H 0.044137 -0.399102 0.063049 0.106 Uiso 1 1 calc R U . . .
C20_12 C 1.0082(7) 0.8705(4) 0.3950(4) 0.116(2) Uani 1 1 d . . . . .
H20A_12 H 1.089584 0.903917 0.357695 0.174 Uiso 1 1 calc R U . . .
H20B_12 H 1.038611 0.866193 0.466202 0.174 Uiso 1 1 calc R U . . .
H20C_12 H 0.963680 0.926688 0.391483 0.174 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
Pd_11 C1_12 2.031(2) . ?
Pd_11 C21B_13 2.145(6) . ?
Pd_11 C21A_13 2.158(9) . ?
Pd_11 C19B_13 2.179(14) . ?
Pd_11 C20B_13 2.181(9) . ?
Pd_11 C19A_13 2.18(2) . ?
Pd_11 C20A_13 2.191(13) . ?
Pd_11 Sn_21 2.5472(7) . ?
Sn_21 Cl_23 2.3782(15) . ?
Sn_21 Cl_22 2.3785(13) . ?
Sn_21 Cl_24 2.3811(12) . ?
C20A_13 C21A_13 1.409(6) . ?
C20A_13 H20A_13 0.9700 . ?
C20A_13 H20B_13 0.9700 . ?
C21A_13 C19A_13 1.409(8) . ?
C21A_13 H21A_13 0.9300 . ?
C19A_13 H19A_13 0.9700 . ?
C19A_13 H19B_13 0.9700 . ?
C20B_13 C21B_13 1.406(8) . ?
C20B_13 H20C_13 0.9700 . ?
C20B_13 H20D_13 0.9700 . ?
C21B_13 C19B_13 1.407(7) . ?
C21B_13 H21B_13 0.9300 . ?
C19B_13 H19C_13 0.9700 . ?
C19B_13 H19D_13 0.9700 . ?
N1_12 C1_12 1.333(3) . ?
N1_12 C4_12 1.440(3) . ?
N1_12 C2_12 1.460(4) . ?
N2_12 C1_12 1.336(3) . ?
N2_12 C13_12 1.433(3) . ?
N2_12 C3_12 1.471(3) . ?
C14_12 C13_12 1.385(3) . ?
C14_12 C15_12 1.398(4) . ?
C14_12 C19_12 1.501(5) . ?
C19_12 H19A_12 0.9600 . ?
C19_12 H19B_12 0.9600 . ?
C19_12 H19C_12 0.9600 . ?
C12_12 C9_12 1.509(5) . ?
C12_12 H12A_12 0.9600 . ?
C12_12 H12B_12 0.9600 . ?
C12_12 H12C_12 0.9600 . ?
C4_12 C5_12 1.391(4) . ?
C4_12 C9_12 1.395(4) . ?
C15_12 C16_12 1.362(6) . ?
C15_12 H15_12 0.9300 . ?
C2_12 C3_12 1.518(4) . ?
C2_12 H2A_12 0.9700 . ?
C2_12 H2B_12 0.9700 . ?
C5_12 C6_12 1.392(3) . ?
C5_12 C10_12 1.509(4) . ?
C9_12 C8_12 1.394(3) . ?
C18_12 C13_12 1.395(3) . ?
C18_12 C17_12 1.399(4) . ?
C18_12 C21_12 1.498(5) . ?
C17_12 C16_12 1.348(6) . ?
C17_12 H17_12 0.9300 . ?
C21_12 H21A_12 0.9600 . ?
C21_12 H21B_12 0.9600 . ?
C21_12 H21C_12 0.9600 . ?
C6_12 C7_12 1.387(4) . ?
C6_12 H6_12 0.9300 . ?
C7_12 C8_12 1.381(4) . ?
C7_12 C11_12 1.511(3) . ?
C3_12 H3A_12 0.9700 . ?
C3_12 H3B_12 0.9700 . ?
C8_12 H8_12 0.9300 . ?
C16_12 C20_12 1.522(4) . ?
C10_12 H10A_12 0.9600 . ?
C10_12 H10B_12 0.9600 . ?
C10_12 H10C_12 0.9600 . ?
C11_12 H11A_12 0.9600 . ?
C11_12 H11B_12 0.9600 . ?
C11_12 H11C_12 0.9600 . ?
C20_12 H20A_12 0.9600 . ?
C20_12 H20B_12 0.9600 . ?
C20_12 H20C_12 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_12 Pd_11 C21B_13 135.3(3) . . ?
C1_12 Pd_11 C21A_13 134.7(3) . . ?
C1_12 Pd_11 C19B_13 169.9(3) . . ?
C21B_13 Pd_11 C19B_13 38.0(3) . . ?
C1_12 Pd_11 C20B_13 103.1(3) . . ?
C21B_13 Pd_11 C20B_13 37.9(2) . . ?
C19B_13 Pd_11 C20B_13 67.4(4) . . ?
C1_12 Pd_11 C19A_13 167.4(5) . . ?
C21A_13 Pd_11 C19A_13 37.9(3) . . ?
C1_12 Pd_11 C20A_13 101.9(3) . . ?
C21A_13 Pd_11 C20A_13 37.8(2) . . ?
C19A_13 Pd_11 C20A_13 66.9(4) . . ?
C1_12 Pd_11 Sn_21 103.48(6) . . ?
C21B_13 Pd_11 Sn_21 120.1(3) . . ?
C21A_13 Pd_11 Sn_21 119.7(3) . . ?
C19B_13 Pd_11 Sn_21 85.2(3) . . ?
C20B_13 Pd_11 Sn_21 151.2(3) . . ?
C19A_13 Pd_11 Sn_21 87.4(4) . . ?
C20A_13 Pd_11 Sn_21 154.1(3) . . ?
Cl_23 Sn_21 Cl_22 95.05(8) . . ?
Cl_23 Sn_21 Cl_24 99.26(6) . . ?
Cl_22 Sn_21 Cl_24 96.47(5) . . ?
Cl_23 Sn_21 Pd_11 115.44(4) . . ?
Cl_22 Sn_21 Pd_11 130.21(4) . . ?
Cl_24 Sn_21 Pd_11 114.73(4) . . ?
C21A_13 C20A_13 Pd_11 69.8(6) . . ?
C21A_13 C20A_13 H20A_13 116.7 . . ?
Pd_11 C20A_13 H20A_13 116.7 . . ?
C21A_13 C20A_13 H20B_13 116.7 . . ?
Pd_11 C20A_13 H20B_13 116.7 . . ?
H20A_13 C20A_13 H20B_13 113.7 . . ?
C20A_13 C21A_13 C19A_13 117.5(8) . . ?
C20A_13 C21A_13 Pd_11 72.4(6) . . ?
C19A_13 C21A_13 Pd_11 72.0(9) . . ?
C20A_13 C21A_13 H21A_13 121.3 . . ?
C19A_13 C21A_13 H21A_13 121.3 . . ?
Pd_11 C21A_13 H21A_13 126.1 . . ?
C21A_13 C19A_13 Pd_11 70.1(8) . . ?
C21A_13 C19A_13 H19A_13 116.6 . . ?
Pd_11 C19A_13 H19A_13 116.6 . . ?
C21A_13 C19A_13 H19B_13 116.6 . . ?
Pd_11 C19A_13 H19B_13 116.6 . . ?
H19A_13 C19A_13 H19B_13 113.6 . . ?
C21B_13 C20B_13 Pd_11 69.7(4) . . ?
C21B_13 C20B_13 H20C_13 116.7 . . ?
Pd_11 C20B_13 H20C_13 116.7 . . ?
C21B_13 C20B_13 H20D_13 116.7 . . ?
Pd_11 C20B_13 H20D_13 116.7 . . ?
H20C_13 C20B_13 H20D_13 113.7 . . ?
C20B_13 C21B_13 C19B_13 118.6(7) . . ?
C20B_13 C21B_13 Pd_11 72.4(5) . . ?
C19B_13 C21B_13 Pd_11 72.3(7) . . ?
C20B_13 C21B_13 H21B_13 120.7 . . ?
C19B_13 C21B_13 H21B_13 120.7 . . ?
Pd_11 C21B_13 H21B_13 126.4 . . ?
C21B_13 C19B_13 Pd_11 69.7(5) . . ?
C21B_13 C19B_13 H19C_13 116.7 . . ?
Pd_11 C19B_13 H19C_13 116.7 . . ?
C21B_13 C19B_13 H19D_13 116.7 . . ?
Pd_11 C19B_13 H19D_13 116.7 . . ?
H19C_13 C19B_13 H19D_13 113.7 . . ?
C1_12 N1_12 C4_12 125.5(2) . . ?
C1_12 N1_12 C2_12 113.46(19) . . ?
C4_12 N1_12 C2_12 121.0(2) . . ?
C1_12 N2_12 C13_12 127.15(19) . . ?
C1_12 N2_12 C3_12 112.71(19) . . ?
C13_12 N2_12 C3_12 118.77(19) . . ?
N1_12 C1_12 N2_12 108.14(19) . . ?
N1_12 C1_12 Pd_11 124.93(15) . . ?
N2_12 C1_12 Pd_11 126.92(15) . . ?
C13_12 C14_12 C15_12 117.9(3) . . ?
C13_12 C14_12 C19_12 122.3(3) . . ?
C15_12 C14_12 C19_12 119.8(3) . . ?
C14_12 C19_12 H19A_12 109.5 . . ?
C14_12 C19_12 H19B_12 109.5 . . ?
H19A_12 C19_12 H19B_12 109.5 . . ?
C14_12 C19_12 H19C_12 109.5 . . ?
H19A_12 C19_12 H19C_12 109.5 . . ?
H19B_12 C19_12 H19C_12 109.5 . . ?
C9_12 C12_12 H12A_12 109.5 . . ?
C9_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
C9_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C5_12 C4_12 C9_12 121.6(2) . . ?
C5_12 C4_12 N1_12 118.9(2) . . ?
C9_12 C4_12 N1_12 119.4(2) . . ?
C16_12 C15_12 C14_12 122.3(3) . . ?
C16_12 C15_12 H15_12 118.8 . . ?
C14_12 C15_12 H15_12 118.8 . . ?
N1_12 C2_12 C3_12 102.5(2) . . ?
N1_12 C2_12 H2A_12 111.3 . . ?
C3_12 C2_12 H2A_12 111.3 . . ?
N1_12 C2_12 H2B_12 111.3 . . ?
C3_12 C2_12 H2B_12 111.3 . . ?
H2A_12 C2_12 H2B_12 109.2 . . ?
C4_12 C5_12 C6_12 118.6(2) . . ?
C4_12 C5_12 C10_12 123.1(2) . . ?
C6_12 C5_12 C10_12 118.3(3) . . ?
C8_12 C9_12 C4_12 117.7(2) . . ?
C8_12 C9_12 C12_12 119.9(3) . . ?
C4_12 C9_12 C12_12 122.3(3) . . ?
C13_12 C18_12 C17_12 117.6(3) . . ?
C13_12 C18_12 C21_12 122.1(3) . . ?
C17_12 C18_12 C21_12 120.2(3) . . ?
C16_12 C17_12 C18_12 122.6(3) . . ?
C16_12 C17_12 H17_12 118.7 . . ?
C18_12 C17_12 H17_12 118.7 . . ?
C18_12 C21_12 H21A_12 109.5 . . ?
C18_12 C21_12 H21B_12 109.5 . . ?
H21A_12 C21_12 H21B_12 109.5 . . ?
C18_12 C21_12 H21C_12 109.5 . . ?
H21A_12 C21_12 H21C_12 109.5 . . ?
H21B_12 C21_12 H21C_12 109.5 . . ?
C7_12 C6_12 C5_12 121.3(3) . . ?
C7_12 C6_12 H6_12 119.4 . . ?
C5_12 C6_12 H6_12 119.4 . . ?
C8_12 C7_12 C6_12 118.6(2) . . ?
C8_12 C7_12 C11_12 121.7(3) . . ?
C6_12 C7_12 C11_12 119.7(3) . . ?
N2_12 C3_12 C2_12 102.6(2) . . ?
N2_12 C3_12 H3A_12 111.3 . . ?
C2_12 C3_12 H3A_12 111.3 . . ?
N2_12 C3_12 H3B_12 111.3 . . ?
C2_12 C3_12 H3B_12 111.3 . . ?
H3A_12 C3_12 H3B_12 109.2 . . ?
C14_12 C13_12 C18_12 120.8(2) . . ?
C14_12 C13_12 N2_12 119.5(2) . . ?
C18_12 C13_12 N2_12 119.4(2) . . ?
C7_12 C8_12 C9_12 122.2(2) . . ?
C7_12 C8_12 H8_12 118.9 . . ?
C9_12 C8_12 H8_12 118.9 . . ?
C17_12 C16_12 C15_12 118.6(3) . . ?
C17_12 C16_12 C20_12 121.2(4) . . ?
C15_12 C16_12 C20_12 120.2(4) . . ?
C5_12 C10_12 H10A_12 109.5 . . ?
C5_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C5_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C7_12 C11_12 H11A_12 109.5 . . ?
C7_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
C7_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
C16_12 C20_12 H20A_12 109.5 . . ?
C16_12 C20_12 H20B_12 109.5 . . ?
H20A_12 C20_12 H20B_12 109.5 . . ?
C16_12 C20_12 H20C_12 109.5 . . ?
H20A_12 C20_12 H20C_12 109.5 . . ?
H20B_12 C20_12 H20C_12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd_11 C20A_13 C21A_13 C19A_13 -57.9(14) . . . . ?
C20A_13 C21A_13 C19A_13 Pd_11 58.1(12) . . . . ?
Pd_11 C20B_13 C21B_13 C19B_13 57.6(10) . . . . ?
C20B_13 C21B_13 C19B_13 Pd_11 -57.6(8) . . . . ?
C4_12 N1_12 C1_12 N2_12 179.9(3) . . . . ?
C2_12 N1_12 C1_12 N2_12 -1.8(4) . . . . ?
C4_12 N1_12 C1_12 Pd_11 -0.9(4) . . . . ?
C2_12 N1_12 C1_12 Pd_11 177.4(3) . . . . ?
C13_12 N2_12 C1_12 N1_12 -170.1(3) . . . . ?
C3_12 N2_12 C1_12 N1_12 -3.8(3) . . . . ?
C13_12 N2_12 C1_12 Pd_11 10.7(4) . . . . ?
C3_12 N2_12 C1_12 Pd_11 177.0(2) . . . . ?
C1_12 N1_12 C4_12 C5_12 91.5(3) . . . . ?
C2_12 N1_12 C4_12 C5_12 -86.8(4) . . . . ?
C1_12 N1_12 C4_12 C9_12 -92.3(3) . . . . ?
C2_12 N1_12 C4_12 C9_12 89.4(4) . . . . ?
C13_12 C14_12 C15_12 C16_12 -1.2(5) . . . . ?
C19_12 C14_12 C15_12 C16_12 177.0(4) . . . . ?
C1_12 N1_12 C2_12 C3_12 6.1(5) . . . . ?
C4_12 N1_12 C2_12 C3_12 -175.4(3) . . . . ?
C9_12 C4_12 C5_12 C6_12 1.7(4) . . . . ?
N1_12 C4_12 C5_12 C6_12 177.8(2) . . . . ?
C9_12 C4_12 C5_12 C10_12 -176.0(4) . . . . ?
N1_12 C4_12 C5_12 C10_12 0.1(4) . . . . ?
C5_12 C4_12 C9_12 C8_12 -2.2(4) . . . . ?
N1_12 C4_12 C9_12 C8_12 -178.3(2) . . . . ?
C5_12 C4_12 C9_12 C12_12 175.5(3) . . . . ?
N1_12 C4_12 C9_12 C12_12 -0.6(4) . . . . ?
C13_12 C18_12 C17_12 C16_12 -1.1(5) . . . . ?
C21_12 C18_12 C17_12 C16_12 -179.9(4) . . . . ?
C4_12 C5_12 C6_12 C7_12 0.0(4) . . . . ?
C10_12 C5_12 C6_12 C7_12 177.8(4) . . . . ?
C5_12 C6_12 C7_12 C8_12 -1.1(4) . . . . ?
C5_12 C6_12 C7_12 C11_12 -178.8(3) . . . . ?
C1_12 N2_12 C3_12 C2_12 7.3(4) . . . . ?
C13_12 N2_12 C3_12 C2_12 174.9(3) . . . . ?
N1_12 C2_12 C3_12 N2_12 -7.4(4) . . . . ?
C15_12 C14_12 C13_12 C18_12 -2.2(4) . . . . ?
C19_12 C14_12 C13_12 C18_12 179.6(4) . . . . ?
C15_12 C14_12 C13_12 N2_12 171.4(3) . . . . ?
C19_12 C14_12 C13_12 N2_12 -6.8(4) . . . . ?
C17_12 C18_12 C13_12 C14_12 3.3(4) . . . . ?
C21_12 C18_12 C13_12 C14_12 -177.9(4) . . . . ?
C17_12 C18_12 C13_12 N2_12 -170.3(3) . . . . ?
C21_12 C18_12 C13_12 N2_12 8.5(4) . . . . ?
C1_12 N2_12 C13_12 C14_12 79.2(3) . . . . ?
C3_12 N2_12 C13_12 C14_12 -86.4(3) . . . . ?
C1_12 N2_12 C13_12 C18_12 -107.2(3) . . . . ?
C3_12 N2_12 C13_12 C18_12 87.3(4) . . . . ?
C6_12 C7_12 C8_12 C9_12 0.5(4) . . . . ?
C11_12 C7_12 C8_12 C9_12 178.2(3) . . . . ?
C4_12 C9_12 C8_12 C7_12 1.1(4) . . . . ?
C12_12 C9_12 C8_12 C7_12 -176.7(3) . . . . ?
C18_12 C17_12 C16_12 C15_12 -2.2(5) . . . . ?
C18_12 C17_12 C16_12 C20_12 175.4(4) . . . . ?
C14_12 C15_12 C16_12 C17_12 3.3(6) . . . . ?
C14_12 C15_12 C16_12 C20_12 -174.3(4) . . . . ?

_refine_diff_density_max         1.930
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.266

####################################################################### 
# 
# 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_VL2MT
_database_code_depnum_ccdc_archive 'CCDC 2512444'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Cl3 N2 Pd Sn, C H2 Cl2'
_chemical_formula_sum            'C31 H43 Cl5 N2 Pd Sn'
_chemical_formula_weight         846.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   9.5410(19)
_cell_length_b                   19.387(4)
_cell_length_c                   19.905(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3681.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    52300
_cell_measurement_theta_min      1.833
_cell_measurement_theta_max      31.103

_exptl_crystal_description       'Thick blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85993
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         31.103
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8717
_reflns_number_gt                8245
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Geometry restrains have
been applied to disordered residues (SADI, DFIX, DANG).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+1.1544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2015)'
_refine_ls_extinction_coef       0.0073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8717
_refine_ls_number_parameters     206
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
Pd_11 Pd 0.79644(2) 0.35067(2) 0.250000 0.03120(4) Uani 1 2 d S T P . .
C13_12 C 0.64399(12) 0.45437(6) 0.37338(5) 0.03220(19) Uani 1 1 d . . . . .
C14_12 C 0.56719(14) 0.40669(7) 0.41140(6) 0.0362(2) Uani 1 1 d . . . . .
C15_12 C 0.60089(19) 0.40108(9) 0.47945(7) 0.0490(3) Uani 1 1 d . . . . .
H15_12 H 0.550788 0.369408 0.506835 0.059 Uiso 1 1 calc R U . . .
C16_12 C 0.7059(2) 0.44081(11) 0.50772(8) 0.0610(5) Uani 1 1 d . . . . .
H16_12 H 0.726750 0.436423 0.554191 0.073 Uiso 1 1 calc R U . . .
C17_12 C 0.78043(19) 0.48667(10) 0.46882(8) 0.0552(4) Uani 1 1 d . . . . .
H17_12 H 0.853461 0.512990 0.488709 0.066 Uiso 1 1 calc R U . . .
C18_12 C 0.75056(15) 0.49518(7) 0.40077(6) 0.0405(2) Uani 1 1 d . . . . .
N2_12 N 0.60687(10) 0.46562(5) 0.30380(4) 0.02989(15) Uani 1 1 d . . . . .
C1_12 C 0.66054(15) 0.43188(8) 0.250000 0.0273(2) Uani 1 2 d S T P A .
C21A_12 C 0.7705(3) 0.62187(11) 0.37760(14) 0.0792(7) Uani 1 1 d . . . . .
H21A_12 H 0.670280 0.623655 0.366850 0.119 Uiso 1 1 calc R U . . .
H21B_12 H 0.820486 0.656640 0.351101 0.119 Uiso 1 1 calc R U . . .
H21C_12 H 0.783848 0.631236 0.425554 0.119 Uiso 1 1 calc R U . . .
C20A_12 C 0.9861(2) 0.54835(17) 0.37379(14) 0.0853(8) Uani 1 1 d . . . . .
H20A_12 H 1.032291 0.582463 0.344982 0.128 Uiso 1 1 calc R U . . .
H20B_12 H 1.023033 0.502323 0.363737 0.128 Uiso 1 1 calc R U . . .
H20C_12 H 1.004182 0.559495 0.421022 0.128 Uiso 1 1 calc R U . . .
C19A_12 C 0.82834(18) 0.54954(10) 0.36073(8) 0.0524(4) Uani 1 1 d . . . . .
H19A_12 H 0.812182 0.540546 0.311872 0.063 Uiso 1 1 calc R U . . .
C3_12 C 0.52172(13) 0.51994(7) 0.28395(6) 0.0364(2) Uani 1 1 d . . . . .
H3_12 H 0.472978 0.551039 0.312496 0.044 Uiso 1 1 calc R U . . .
C19B_12 C 0.45046(18) 0.36448(8) 0.38105(7) 0.0460(3) Uani 1 1 d . . . . .
H19B_12 H 0.478008 0.353150 0.333849 0.055 Uiso 1 1 calc R U . . .
C20B_12 C 0.4245(3) 0.29677(10) 0.41749(10) 0.0680(6) Uani 1 1 d . . . . .
H20D_12 H 0.512666 0.271085 0.421026 0.102 Uiso 1 1 calc R U . . .
H20E_12 H 0.356018 0.269346 0.392334 0.102 Uiso 1 1 calc R U . . .
H20F_12 H 0.388116 0.306229 0.462596 0.102 Uiso 1 1 calc R U . . .
C21B_12 C 0.3131(2) 0.40519(15) 0.37803(15) 0.0794(7) Uani 1 1 d . . . . .
H21D_12 H 0.278890 0.413463 0.423746 0.119 Uiso 1 1 calc R U . . .
H21E_12 H 0.243134 0.378713 0.352861 0.119 Uiso 1 1 calc R U . . .
H21F_12 H 0.329436 0.449441 0.355563 0.119 Uiso 1 1 calc R U . . .
C19_13 C 0.9887(3) 0.4039(2) 0.2751(2) 0.0667(11) Uani 0.5 1 d D . P A -1
H19A_13 H 1.006051 0.448294 0.252039 0.080 Uiso 0.5 1 calc R U P A -1
H19B_13 H 1.016232 0.404001 0.323093 0.080 Uiso 0.5 1 calc R U P A -1
C21_13 C 1.0182(3) 0.3438(2) 0.2386(6) 0.072(3) Uani 0.5 1 d D . P A -1
H21_13 H 1.068568 0.346362 0.197524 0.086 Uiso 0.5 1 calc R U P A -1
C20_13 C 0.9728(3) 0.27982(18) 0.2632(3) 0.0644(17) Uani 0.5 1 d D . P A -1
H20A_13 H 0.999128 0.268267 0.310011 0.077 Uiso 0.5 1 calc R U P A -1
H20B_13 H 0.978095 0.240212 0.231947 0.077 Uiso 0.5 1 calc R U P A -1
Sn_21 Sn 0.64523(2) 0.24273(2) 0.250000 0.03670(4) Uani 1 2 d S T P A .
Cl_22 Cl 0.39874(6) 0.22940(3) 0.250000 0.04983(11) Uani 1 2 d S T P . .
Cl_23 Cl 0.69319(6) 0.16500(2) 0.15939(3) 0.06483(13) Uani 1 1 d . . . . .
C1_31 C 0.8800(6) 0.250000 0.500000 0.1116(18) Uani 1 2 d S TU P . .
H1A_31 H 0.819258 0.222529 0.469828 0.134 Uiso 0.5 1 calc R U P . .
H1B_31 H 0.819260 0.277472 0.530172 0.134 Uiso 0.5 1 calc R U P . .
Cl1_31 Cl 0.9858(2) 0.30419(9) 0.45319(7) 0.1734(6) Uani 1 1 d . 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
Pd_11 C1_12 2.0396(15) . ?
Pd_11 C21_13 2.132(3) . ?
Pd_11 C19_13 2.163(3) . ?
Pd_11 C20_13 2.188(3) . ?
Pd_11 Sn_21 2.5418(4) . ?
C13_12 C18_12 1.3989(18) . ?
C13_12 C14_12 1.4017(17) . ?
C13_12 N2_12 1.4461(14) . ?
C14_12 C15_12 1.3964(18) . ?
C14_12 C19B_12 1.508(2) . ?
C15_12 C16_12 1.384(3) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.377(2) . ?
C16_12 H16_12 0.9500 . ?
C17_12 C18_12 1.3940(19) . ?
C17_12 H17_12 0.9500 . ?
C18_12 C19A_12 1.516(2) . ?
N2_12 C1_12 1.3553(13) . ?
N2_12 C3_12 1.3875(15) . ?
C21A_12 C19A_12 1.544(3) . ?
C21A_12 H21A_12 0.9800 . ?
C21A_12 H21B_12 0.9800 . ?
C21A_12 H21C_12 0.9800 . ?
C20A_12 C19A_12 1.528(3) . ?
C20A_12 H20A_12 0.9800 . ?
C20A_12 H20B_12 0.9800 . ?
C20A_12 H20C_12 0.9800 . ?
C19A_12 H19A_12 1.0000 . ?
C3_12 C3_12 1.352(2) 6_556 ?
C3_12 H3_12 0.9500 . ?
C19B_12 C20B_12 1.520(2) . ?
C19B_12 C21B_12 1.531(3) . ?
C19B_12 H19B_12 1.0000 . ?
C20B_12 H20D_12 0.9800 . ?
C20B_12 H20E_12 0.9800 . ?
C20B_12 H20F_12 0.9800 . ?
C21B_12 H21D_12 0.9800 . ?
C21B_12 H21E_12 0.9800 . ?
C21B_12 H21F_12 0.9800 . ?
C19_13 C21_13 1.402(7) . ?
C19_13 H19A_13 0.9900 . ?
C19_13 H19B_13 0.9900 . ?
C21_13 C20_13 1.402(6) . ?
C21_13 H21_13 0.9500 . ?
C20_13 H20A_13 0.9900 . ?
C20_13 H20B_13 0.9900 . ?
Sn_21 Cl_22 2.3660(7) . ?
Sn_21 Cl_23 2.3944(5) 6_556 ?
Sn_21 Cl_23 2.3944(5) . ?
C1_31 Cl1_31 1.729(3) . ?
C1_31 Cl1_31 1.730(3) 4_556 ?
C1_31 H1A_31 0.9900 . ?
C1_31 H1B_31 0.9900 . ?

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_12 Pd_11 C21_13 132.79(11) . . ?
C1_12 Pd_11 C19_13 99.85(11) . . ?
C21_13 Pd_11 C19_13 38.08(19) . . ?
C1_12 Pd_11 C20_13 166.77(13) . . ?
C21_13 Pd_11 C20_13 37.84(15) . . ?
C19_13 Pd_11 C20_13 67.62(14) . . ?
C1_12 Pd_11 Sn_21 105.94(4) . . ?
C21_13 Pd_11 Sn_21 120.77(10) . . ?
C19_13 Pd_11 Sn_21 150.92(11) . . ?
C20_13 Pd_11 Sn_21 85.39(10) . . ?
C18_12 C13_12 C14_12 122.85(11) . . ?
C18_12 C13_12 N2_12 117.78(10) . . ?
C14_12 C13_12 N2_12 119.25(10) . . ?
C15_12 C14_12 C13_12 117.05(12) . . ?
C15_12 C14_12 C19B_12 121.09(12) . . ?
C13_12 C14_12 C19B_12 121.84(11) . . ?
C16_12 C15_12 C14_12 121.19(14) . . ?
C16_12 C15_12 H15_12 119.4 . . ?
C14_12 C15_12 H15_12 119.4 . . ?
C17_12 C16_12 C15_12 120.33(14) . . ?
C17_12 C16_12 H16_12 119.8 . . ?
C15_12 C16_12 H16_12 119.8 . . ?
C16_12 C17_12 C18_12 121.15(15) . . ?
C16_12 C17_12 H17_12 119.4 . . ?
C18_12 C17_12 H17_12 119.4 . . ?
C17_12 C18_12 C13_12 117.42(13) . . ?
C17_12 C18_12 C19A_12 119.55(13) . . ?
C13_12 C18_12 C19A_12 122.97(11) . . ?
C1_12 N2_12 C3_12 111.26(9) . . ?
C1_12 N2_12 C13_12 126.26(10) . . ?
C3_12 N2_12 C13_12 122.04(9) . . ?
N2_12 C1_12 N2_12 104.39(13) . 6_556 ?
N2_12 C1_12 Pd_11 127.79(6) . . ?
N2_12 C1_12 Pd_11 127.79(6) 6_556 . ?
C19A_12 C21A_12 H21A_12 109.5 . . ?
C19A_12 C21A_12 H21B_12 109.5 . . ?
H21A_12 C21A_12 H21B_12 109.5 . . ?
C19A_12 C21A_12 H21C_12 109.5 . . ?
H21A_12 C21A_12 H21C_12 109.5 . . ?
H21B_12 C21A_12 H21C_12 109.5 . . ?
C19A_12 C20A_12 H20A_12 109.5 . . ?
C19A_12 C20A_12 H20B_12 109.5 . . ?
H20A_12 C20A_12 H20B_12 109.5 . . ?
C19A_12 C20A_12 H20C_12 109.5 . . ?
H20A_12 C20A_12 H20C_12 109.5 . . ?
H20B_12 C20A_12 H20C_12 109.5 . . ?
C18_12 C19A_12 C20A_12 112.49(16) . . ?
C18_12 C19A_12 C21A_12 110.00(17) . . ?
C20A_12 C19A_12 C21A_12 109.2(2) . . ?
C18_12 C19A_12 H19A_12 108.3 . . ?
C20A_12 C19A_12 H19A_12 108.3 . . ?
C21A_12 C19A_12 H19A_12 108.3 . . ?
C3_12 C3_12 N2_12 106.54(6) 6_556 . ?
C3_12 C3_12 H3_12 126.7 6_556 . ?
N2_12 C3_12 H3_12 126.7 . . ?
C14_12 C19B_12 C20B_12 113.43(15) . . ?
C14_12 C19B_12 C21B_12 111.60(15) . . ?
C20B_12 C19B_12 C21B_12 108.94(17) . . ?
C14_12 C19B_12 H19B_12 107.5 . . ?
C20B_12 C19B_12 H19B_12 107.5 . . ?
C21B_12 C19B_12 H19B_12 107.5 . . ?
C19B_12 C20B_12 H20D_12 109.5 . . ?
C19B_12 C20B_12 H20E_12 109.5 . . ?
H20D_12 C20B_12 H20E_12 109.5 . . ?
C19B_12 C20B_12 H20F_12 109.5 . . ?
H20D_12 C20B_12 H20F_12 109.5 . . ?
H20E_12 C20B_12 H20F_12 109.5 . . ?
C19B_12 C21B_12 H21D_12 109.5 . . ?
C19B_12 C21B_12 H21E_12 109.5 . . ?
H21D_12 C21B_12 H21E_12 109.5 . . ?
C19B_12 C21B_12 H21F_12 109.5 . . ?
H21D_12 C21B_12 H21F_12 109.5 . . ?
H21E_12 C21B_12 H21F_12 109.5 . . ?
C21_13 C19_13 Pd_11 69.75(18) . . ?
C21_13 C19_13 H19A_13 116.7 . . ?
Pd_11 C19_13 H19A_13 116.7 . . ?
C21_13 C19_13 H19B_13 116.7 . . ?
Pd_11 C19_13 H19B_13 116.7 . . ?
H19A_13 C19_13 H19B_13 113.7 . . ?
C19_13 C21_13 C20_13 119.5(8) . . ?
C19_13 C21_13 Pd_11 72.2(2) . . ?
C20_13 C21_13 Pd_11 73.2(2) . . ?
C19_13 C21_13 H21_13 120.3 . . ?
C20_13 C21_13 H21_13 120.3 . . ?
Pd_11 C21_13 H21_13 126.2 . . ?
C21_13 C20_13 Pd_11 68.92(17) . . ?
C21_13 C20_13 H20A_13 116.8 . . ?
Pd_11 C20_13 H20A_13 116.8 . . ?
C21_13 C20_13 H20B_13 116.8 . . ?
Pd_11 C20_13 H20B_13 116.8 . . ?
H20A_13 C20_13 H20B_13 113.8 . . ?
Cl_22 Sn_21 Cl_23 96.963(18) . 6_556 ?
Cl_22 Sn_21 Cl_23 96.964(18) . . ?
Cl_23 Sn_21 Cl_23 97.75(3) 6_556 . ?
Cl_22 Sn_21 Pd_11 130.853(18) . . ?
Cl_23 Sn_21 Pd_11 114.184(16) 6_556 . ?
Cl_23 Sn_21 Pd_11 114.183(16) . . ?
Cl1_31 C1_31 Cl1_31 108.6(3) . 4_556 ?
Cl1_31 C1_31 H1A_31 110.0 . . ?
Cl1_31 C1_31 H1A_31 110.0 4_556 . ?
Cl1_31 C1_31 H1B_31 110.0 . . ?
Cl1_31 C1_31 H1B_31 110.0 4_556 . ?
H1A_31 C1_31 H1B_31 108.4 . . ?

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
C18_12 C13_12 C14_12 C15_12 0.2(2) . . . . ?
N2_12 C13_12 C14_12 C15_12 -175.78(13) . . . . ?
C18_12 C13_12 C14_12 C19B_12 178.54(14) . . . . ?
N2_12 C13_12 C14_12 C19B_12 2.58(19) . . . . ?
C13_12 C14_12 C15_12 C16_12 -0.2(3) . . . . ?
C19B_12 C14_12 C15_12 C16_12 -178.61(18) . . . . ?
C14_12 C15_12 C16_12 C17_12 -0.4(3) . . . . ?
C15_12 C16_12 C17_12 C18_12 1.2(3) . . . . ?
C16_12 C17_12 C18_12 C13_12 -1.2(3) . . . . ?
C16_12 C17_12 C18_12 C19A_12 176.0(2) . . . . ?
C14_12 C13_12 C18_12 C17_12 0.5(2) . . . . ?
N2_12 C13_12 C18_12 C17_12 176.55(14) . . . . ?
C14_12 C13_12 C18_12 C19A_12 -176.53(15) . . . . ?
N2_12 C13_12 C18_12 C19A_12 -0.5(2) . . . . ?
C18_12 C13_12 N2_12 C1_12 92.46(16) . . . . ?
C14_12 C13_12 N2_12 C1_12 -91.38(15) . . . . ?
C18_12 C13_12 N2_12 C3_12 -79.25(15) . . . . ?
C14_12 C13_12 N2_12 C3_12 96.92(15) . . . . ?
C3_12 N2_12 C1_12 N2_12 -0.42(16) . . . 6_556 ?
C13_12 N2_12 C1_12 N2_12 -172.88(7) . . . 6_556 ?
C3_12 N2_12 C1_12 Pd_11 177.79(10) . . . . ?
C13_12 N2_12 C1_12 Pd_11 5.33(19) . . . . ?
C17_12 C18_12 C19A_12 C20A_12 46.1(3) . . . . ?
C13_12 C18_12 C19A_12 C20A_12 -136.9(2) . . . . ?
C17_12 C18_12 C19A_12 C21A_12 -75.9(2) . . . . ?
C13_12 C18_12 C19A_12 C21A_12 101.13(19) . . . . ?
C1_12 N2_12 C3_12 C3_12 0.27(11) . . . 6_556 ?
C13_12 N2_12 C3_12 C3_12 173.10(8) . . . 6_556 ?
C15_12 C14_12 C19B_12 C20B_12 -27.4(2) . . . . ?
C13_12 C14_12 C19B_12 C20B_12 154.35(14) . . . . ?
C15_12 C14_12 C19B_12 C21B_12 96.1(2) . . . . ?
C13_12 C14_12 C19B_12 C21B_12 -82.15(19) . . . . ?
Pd_11 C19_13 C21_13 C20_13 -58.0(4) . . . . ?
C19_13 C21_13 C20_13 Pd_11 57.5(4) . . . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_VL2RT
_database_code_depnum_ccdc_archive 'CCDC 2512445'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Cl3 N2 Pd Sn, C H2 Cl2'
_chemical_formula_sum            'C31 H43 Cl5 N2 Pd Sn'
_chemical_formula_weight         846.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   9.6120(19)
_cell_length_b                   19.423(4)
_cell_length_c                   20.112(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3754.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7856
_cell_measurement_theta_min      1.767
_cell_measurement_theta_max      31.103

_exptl_crystal_description       'Thick blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85302
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         31.103
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8692
_reflns_number_gt                6451
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Geometry restrains have
been applied to disordered residues (SADI, DFIX, DANG).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+0.0979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2015)'
_refine_ls_extinction_coef       0.0130(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8692
_refine_ls_number_parameters     206
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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
Pd_11 Pd 0.79767(2) 0.34731(2) 0.250000 0.05188(8) Uani 1 2 d S T P . .
C13_12 C 0.64645(19) 0.45174(10) 0.37228(8) 0.0525(3) Uani 1 1 d . . . . .
C14_12 C 0.5678(2) 0.40503(11) 0.41018(9) 0.0601(4) Uani 1 1 d . . . . .
C15_12 C 0.6008(4) 0.40076(16) 0.47739(11) 0.0803(7) Uani 1 1 d . . . . .
H15_12 H 0.551326 0.370358 0.504172 0.096 Uiso 1 1 calc R U . . .
C16_12 C 0.7040(4) 0.44001(19) 0.50541(14) 0.0950(10) Uani 1 1 d . . . . .
H16_12 H 0.722369 0.436728 0.550705 0.114 Uiso 1 1 calc R U . . .
C17_12 C 0.7800(3) 0.48401(17) 0.46656(13) 0.0856(8) Uani 1 1 d . . . . .
H17_12 H 0.852480 0.508842 0.485626 0.103 Uiso 1 1 calc R U . . .
C18_12 C 0.7515(3) 0.49246(12) 0.39934(11) 0.0659(5) Uani 1 1 d . . . . .
N2_12 N 0.60976(15) 0.46242(8) 0.30298(7) 0.0491(3) Uani 1 1 d . . . . .
C1_12 C 0.6634(2) 0.42916(11) 0.250000 0.0437(3) Uani 1 2 d S T P A .
C21A_12 C 0.7734(6) 0.61828(18) 0.3747(3) 0.1232(16) Uani 1 1 d . . . . .
H21A_12 H 0.675745 0.619972 0.364824 0.185 Uiso 1 1 calc R U . . .
H21B_12 H 0.821626 0.651631 0.348087 0.185 Uiso 1 1 calc R U . . .
H21C_12 H 0.787646 0.628392 0.420945 0.185 Uiso 1 1 calc R U . . .
C20A_12 C 0.9882(4) 0.5442(3) 0.3721(3) 0.1294(17) Uani 1 1 d . . . . .
H20A_12 H 1.035171 0.570651 0.338614 0.194 Uiso 1 1 calc R U . . .
H20B_12 H 1.020325 0.497463 0.370703 0.194 Uiso 1 1 calc R U . . .
H20C_12 H 1.007555 0.563485 0.415124 0.194 Uiso 1 1 calc R U . . .
C19A_12 C 0.8296(3) 0.54605(17) 0.35922(15) 0.0850(8) Uani 1 1 d . . . . .
H19A_12 H 0.813764 0.536678 0.311947 0.102 Uiso 1 1 calc R U . . .
C3_12 C 0.5247(2) 0.51638(11) 0.28342(9) 0.0595(4) Uani 1 1 d . . . . .
H3_12 H 0.477033 0.546628 0.311089 0.071 Uiso 1 1 calc R U . . .
C19B_12 C 0.4512(3) 0.36362(15) 0.38055(12) 0.0729(6) Uani 1 1 d . . . . .
H19B_12 H 0.476255 0.353128 0.334413 0.087 Uiso 1 1 calc R U . . .
C20B_12 C 0.4272(5) 0.2959(2) 0.41606(18) 0.1093(13) Uani 1 1 d . . . . .
H20D_12 H 0.513241 0.270941 0.418741 0.164 Uiso 1 1 calc R U . . .
H20E_12 H 0.360196 0.269111 0.391860 0.164 Uiso 1 1 calc R U . . .
H20F_12 H 0.392898 0.304625 0.460089 0.164 Uiso 1 1 calc R U . . .
C21B_12 C 0.3157(4) 0.4049(3) 0.3793(3) 0.1270(16) Uani 1 1 d . . . . .
H21D_12 H 0.277043 0.406688 0.423324 0.190 Uiso 1 1 calc R U . . .
H21E_12 H 0.250602 0.383125 0.349851 0.190 Uiso 1 1 calc R U . . .
H21F_12 H 0.334267 0.450825 0.364071 0.190 Uiso 1 1 calc R U . . .
C19_13 C 0.9928(5) 0.3986(3) 0.2755(4) 0.105(3) Uani 0.5 1 d D . P A -1
H19A_13 H 1.011473 0.442129 0.253509 0.126 Uiso 0.5 1 calc R U P A -1
H19B_13 H 1.019842 0.397914 0.321941 0.126 Uiso 0.5 1 calc R U P A -1
C21_13 C 1.0189(5) 0.3383(3) 0.2384(9) 0.099(5) Uani 0.5 1 d D . P A -1
H21_13 H 1.066869 0.339753 0.198222 0.119 Uiso 0.5 1 calc R U P A -1
C20_13 C 0.9691(6) 0.2754(3) 0.2649(4) 0.094(3) Uani 0.5 1 d D . P A -1
H20A_13 H 0.994193 0.265122 0.310519 0.112 Uiso 0.5 1 calc R U P A -1
H20B_13 H 0.972047 0.235622 0.235700 0.112 Uiso 0.5 1 calc R U P A -1
Sn_21 Sn 0.64659(2) 0.23965(2) 0.250000 0.06264(8) Uani 1 2 d S T P A .
Cl_22 Cl 0.40218(11) 0.22766(6) 0.250000 0.0827(2) Uani 1 2 d S T P . .
Cl_23 Cl 0.69159(13) 0.16161(5) 0.16068(6) 0.1137(4) Uani 1 1 d . . . . .
C1_31 C 0.8853(16) 0.250000 0.500000 0.217(6) Uani 1 2 d S TU P . .
H1A_31 H 0.826173 0.277555 0.528637 0.261 Uiso 0.5 1 calc R U P . .
H1B_31 H 0.826178 0.222444 0.471362 0.261 Uiso 0.5 1 calc R U P . .
Cl1_31 Cl 0.9868(5) 0.3016(2) 0.45373(16) 0.2930(18) Uani 1 1 d . 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
Pd_11 C1_12 2.047(2) . ?
Pd_11 C21_13 2.147(5) . ?
Pd_11 C19_13 2.185(5) . ?
Pd_11 C20_13 2.181(5) . ?
Pd_11 Sn_21 2.5460(5) . ?
C13_12 C18_12 1.393(3) . ?
C13_12 C14_12 1.405(3) . ?
C13_12 N2_12 1.453(2) . ?
C14_12 C15_12 1.391(3) . ?
C14_12 C19B_12 1.503(3) . ?
C15_12 C16_12 1.373(5) . ?
C15_12 H15_12 0.9300 . ?
C16_12 C17_12 1.369(5) . ?
C16_12 H16_12 0.9300 . ?
C17_12 C18_12 1.389(3) . ?
C17_12 H17_12 0.9300 . ?
C18_12 C19A_12 1.516(4) . ?
N2_12 C1_12 1.3487(19) . ?
N2_12 C3_12 1.386(2) . ?
C21A_12 C19A_12 1.535(6) . ?
C21A_12 H21A_12 0.9600 . ?
C21A_12 H21B_12 0.9600 . ?
C21A_12 H21C_12 0.9600 . ?
C20A_12 C19A_12 1.547(5) . ?
C20A_12 H20A_12 0.9600 . ?
C20A_12 H20B_12 0.9600 . ?
C20A_12 H20C_12 0.9600 . ?
C19A_12 H19A_12 0.9800 . ?
C3_12 C3_12 1.344(4) 6_556 ?
C3_12 H3_12 0.9300 . ?
C19B_12 C20B_12 1.515(4) . ?
C19B_12 C21B_12 1.530(5) . ?
C19B_12 H19B_12 0.9800 . ?
C20B_12 H20D_12 0.9600 . ?
C20B_12 H20E_12 0.9600 . ?
C20B_12 H20F_12 0.9600 . ?
C21B_12 H21D_12 0.9600 . ?
C21B_12 H21E_12 0.9600 . ?
C21B_12 H21F_12 0.9600 . ?
C19_13 C21_13 1.413(11) . ?
C19_13 H19A_13 0.9700 . ?
C19_13 H19B_13 0.9700 . ?
C21_13 C20_13 1.416(8) . ?
C21_13 H21_13 0.9300 . ?
C20_13 H20A_13 0.9700 . ?
C20_13 H20B_13 0.9700 . ?
Sn_21 Cl_22 2.3607(11) . ?
Sn_21 Cl_23 2.3898(9) 6_556 ?
Sn_21 Cl_23 2.3899(9) . ?
C1_31 Cl1_31 1.680(9) 4_556 ?
C1_31 Cl1_31 1.680(9) . ?
C1_31 H1A_31 0.9700 . ?
C1_31 H1B_31 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
C1_12 Pd_11 C21_13 133.46(18) . . ?
C1_12 Pd_11 C19_13 100.76(18) . . ?
C21_13 Pd_11 C19_13 38.0(3) . . ?
C1_12 Pd_11 C20_13 166.8(2) . . ?
C21_13 Pd_11 C20_13 38.2(2) . . ?
C19_13 Pd_11 C20_13 67.1(2) . . ?
C1_12 Pd_11 Sn_21 106.16(6) . . ?
C21_13 Pd_11 Sn_21 119.86(17) . . ?
C19_13 Pd_11 Sn_21 149.81(18) . . ?
C20_13 Pd_11 Sn_21 84.53(17) . . ?
C18_12 C13_12 C14_12 122.98(17) . . ?
C18_12 C13_12 N2_12 118.01(17) . . ?
C14_12 C13_12 N2_12 118.81(16) . . ?
C15_12 C14_12 C13_12 116.3(2) . . ?
C15_12 C14_12 C19B_12 121.6(2) . . ?
C13_12 C14_12 C19B_12 122.11(18) . . ?
C16_12 C15_12 C14_12 122.1(3) . . ?
C16_12 C15_12 H15_12 119.0 . . ?
C14_12 C15_12 H15_12 119.0 . . ?
C17_12 C16_12 C15_12 119.9(2) . . ?
C17_12 C16_12 H16_12 120.1 . . ?
C15_12 C16_12 H16_12 120.1 . . ?
C16_12 C17_12 C18_12 121.6(3) . . ?
C16_12 C17_12 H17_12 119.2 . . ?
C18_12 C17_12 H17_12 119.2 . . ?
C13_12 C18_12 C17_12 117.1(2) . . ?
C13_12 C18_12 C19A_12 122.74(19) . . ?
C17_12 C18_12 C19A_12 120.1(2) . . ?
C1_12 N2_12 C3_12 111.31(14) . . ?
C1_12 N2_12 C13_12 126.64(14) . . ?
C3_12 N2_12 C13_12 121.57(15) . . ?
N2_12 C1_12 N2_12 104.39(19) 6_556 . ?
N2_12 C1_12 Pd_11 127.80(9) 6_556 . ?
N2_12 C1_12 Pd_11 127.80(9) . . ?
C19A_12 C21A_12 H21A_12 109.5 . . ?
C19A_12 C21A_12 H21B_12 109.5 . . ?
H21A_12 C21A_12 H21B_12 109.5 . . ?
C19A_12 C21A_12 H21C_12 109.5 . . ?
H21A_12 C21A_12 H21C_12 109.5 . . ?
H21B_12 C21A_12 H21C_12 109.5 . . ?
C19A_12 C20A_12 H20A_12 109.5 . . ?
C19A_12 C20A_12 H20B_12 109.5 . . ?
H20A_12 C20A_12 H20B_12 109.5 . . ?
C19A_12 C20A_12 H20C_12 109.5 . . ?
H20A_12 C20A_12 H20C_12 109.5 . . ?
H20B_12 C20A_12 H20C_12 109.5 . . ?
C18_12 C19A_12 C21A_12 110.2(3) . . ?
C18_12 C19A_12 C20A_12 112.5(3) . . ?
C21A_12 C19A_12 C20A_12 109.5(3) . . ?
C18_12 C19A_12 H19A_12 108.2 . . ?
C21A_12 C19A_12 H19A_12 108.2 . . ?
C20A_12 C19A_12 H19A_12 108.2 . . ?
C3_12 C3_12 N2_12 106.49(10) 6_556 . ?
C3_12 C3_12 H3_12 126.8 6_556 . ?
N2_12 C3_12 H3_12 126.8 . . ?
C14_12 C19B_12 C20B_12 113.0(3) . . ?
C14_12 C19B_12 C21B_12 111.2(3) . . ?
C20B_12 C19B_12 C21B_12 109.5(3) . . ?
C14_12 C19B_12 H19B_12 107.7 . . ?
C20B_12 C19B_12 H19B_12 107.7 . . ?
C21B_12 C19B_12 H19B_12 107.7 . . ?
C19B_12 C20B_12 H20D_12 109.5 . . ?
C19B_12 C20B_12 H20E_12 109.5 . . ?
H20D_12 C20B_12 H20E_12 109.5 . . ?
C19B_12 C20B_12 H20F_12 109.5 . . ?
H20D_12 C20B_12 H20F_12 109.5 . . ?
H20E_12 C20B_12 H20F_12 109.5 . . ?
C19B_12 C21B_12 H21D_12 109.5 . . ?
C19B_12 C21B_12 H21E_12 109.5 . . ?
H21D_12 C21B_12 H21E_12 109.5 . . ?
C19B_12 C21B_12 H21F_12 109.5 . . ?
H21D_12 C21B_12 H21F_12 109.5 . . ?
H21E_12 C21B_12 H21F_12 109.5 . . ?
C21_13 C19_13 Pd_11 69.5(3) . . ?
C21_13 C19_13 H19A_13 116.7 . . ?
Pd_11 C19_13 H19A_13 116.7 . . ?
C21_13 C19_13 H19B_13 116.7 . . ?
Pd_11 C19_13 H19B_13 116.7 . . ?
H19A_13 C19_13 H19B_13 113.7 . . ?
C19_13 C21_13 C20_13 117.2(12) . . ?
C19_13 C21_13 Pd_11 72.4(4) . . ?
C20_13 C21_13 Pd_11 72.2(3) . . ?
C19_13 C21_13 H21_13 121.4 . . ?
C20_13 C21_13 H21_13 121.4 . . ?
Pd_11 C21_13 H21_13 125.6 . . ?
C21_13 C20_13 Pd_11 69.6(3) . . ?
C21_13 C20_13 H20A_13 116.7 . . ?
Pd_11 C20_13 H20A_13 116.7 . . ?
C21_13 C20_13 H20B_13 116.7 . . ?
Pd_11 C20_13 H20B_13 116.7 . . ?
H20A_13 C20_13 H20B_13 113.7 . . ?
Cl_22 Sn_21 Cl_23 96.75(4) . 6_556 ?
Cl_22 Sn_21 Cl_23 96.75(4) . . ?
Cl_23 Sn_21 Cl_23 97.47(7) 6_556 . ?
Cl_22 Sn_21 Pd_11 130.44(3) . . ?
Cl_23 Sn_21 Pd_11 114.69(3) 6_556 . ?
Cl_23 Sn_21 Pd_11 114.69(3) . . ?
Cl1_31 C1_31 Cl1_31 109.0(10) 4_556 . ?
Cl1_31 C1_31 H1A_31 109.9 4_556 . ?
Cl1_31 C1_31 H1A_31 109.9 . . ?
Cl1_31 C1_31 H1B_31 109.9 4_556 . ?
Cl1_31 C1_31 H1B_31 109.9 . . ?
H1A_31 C1_31 H1B_31 108.3 . . ?

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
C18_12 C13_12 C14_12 C15_12 -0.4(3) . . . . ?
N2_12 C13_12 C14_12 C15_12 -175.3(2) . . . . ?
C18_12 C13_12 C14_12 C19B_12 177.5(2) . . . . ?
N2_12 C13_12 C14_12 C19B_12 2.7(3) . . . . ?
C13_12 C14_12 C15_12 C16_12 0.2(5) . . . . ?
C19B_12 C14_12 C15_12 C16_12 -177.8(3) . . . . ?
C14_12 C15_12 C16_12 C17_12 -1.4(6) . . . . ?
C15_12 C16_12 C17_12 C18_12 2.9(6) . . . . ?
C14_12 C13_12 C18_12 C17_12 1.8(4) . . . . ?
N2_12 C13_12 C18_12 C17_12 176.7(2) . . . . ?
C14_12 C13_12 C18_12 C19A_12 -175.9(3) . . . . ?
N2_12 C13_12 C18_12 C19A_12 -1.1(4) . . . . ?
C16_12 C17_12 C18_12 C13_12 -3.0(5) . . . . ?
C16_12 C17_12 C18_12 C19A_12 174.8(3) . . . . ?
C18_12 C13_12 N2_12 C1_12 91.9(3) . . . . ?
C14_12 C13_12 N2_12 C1_12 -93.1(2) . . . . ?
C18_12 C13_12 N2_12 C3_12 -79.5(2) . . . . ?
C14_12 C13_12 N2_12 C3_12 95.6(2) . . . . ?
C3_12 N2_12 C1_12 N2_12 -0.7(3) . . . 6_556 ?
C13_12 N2_12 C1_12 N2_12 -172.80(11) . . . 6_556 ?
C3_12 N2_12 C1_12 Pd_11 178.75(16) . . . . ?
C13_12 N2_12 C1_12 Pd_11 6.6(3) . . . . ?
C13_12 C18_12 C19A_12 C21A_12 101.4(3) . . . . ?
C17_12 C18_12 C19A_12 C21A_12 -76.3(4) . . . . ?
C13_12 C18_12 C19A_12 C20A_12 -136.1(3) . . . . ?
C17_12 C18_12 C19A_12 C20A_12 46.2(5) . . . . ?
C1_12 N2_12 C3_12 C3_12 0.43(16) . . . 6_556 ?
C13_12 N2_12 C3_12 C3_12 173.02(13) . . . 6_556 ?
C15_12 C14_12 C19B_12 C20B_12 -29.8(4) . . . . ?
C13_12 C14_12 C19B_12 C20B_12 152.3(2) . . . . ?
C15_12 C14_12 C19B_12 C21B_12 93.7(4) . . . . ?
C13_12 C14_12 C19B_12 C21B_12 -84.1(3) . . . . ?
Pd_11 C19_13 C21_13 C20_13 -58.5(6) . . . . ?
C19_13 C21_13 C20_13 Pd_11 58.6(6) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_VL3
_database_code_depnum_ccdc_archive 'CCDC 2512446'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 Cl3 N2 Pd Sn'
_chemical_formula_sum            'C25 H31 Cl3 N2 Pd Sn'
_chemical_formula_weight         690.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.8908 1.1200 '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'

_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                   10.700(2)
_cell_length_b                   12.404(3)
_cell_length_c                   20.971(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                90
_cell_volume                     2759.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47546
_cell_measurement_theta_min      1.668
_cell_measurement_theta_max      31.104

_exptl_crystal_description       'Thin blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65230
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         31.104
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12012
_reflns_number_gt                11616
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq for methyl groups. Anisotropic thermal
motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.9018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12012
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_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
Pd_11 Pd 0.29556(2) 0.59389(2) 0.38248(2) 0.01367(2) Uani 1 1 d . . . . .
Sn_21 Sn 0.30509(2) 0.70073(2) 0.48681(2) 0.01585(2) Uani 1 1 d . . . . .
Cl_22 Cl 0.21503(3) 0.87712(2) 0.48518(2) 0.02274(5) Uani 1 1 d . . . . .
Cl_23 Cl 0.18567(3) 0.62756(3) 0.56580(2) 0.02069(5) Uani 1 1 d . . . . .
Cl_24 Cl 0.48786(3) 0.73574(3) 0.56145(2) 0.02904(7) Uani 1 1 d . . . . .
C20_13 C 0.27665(13) 0.45104(10) 0.32154(6) 0.0205(2) Uani 1 1 d . . . . .
H20A_13 H 0.241765 0.462240 0.275944 0.025 Uiso 1 1 calc R U . . .
H20B_13 H 0.347180 0.398817 0.327524 0.025 Uiso 1 1 calc R U . . .
C21_13 C 0.18892(12) 0.44554(9) 0.36607(6) 0.01927(19) Uani 1 1 d . . . . .
C19_13 C 0.23885(15) 0.45237(10) 0.43174(6) 0.0241(2) Uani 1 1 d . . . . .
H19A_13 H 0.306322 0.400421 0.447146 0.029 Uiso 1 1 calc R U . . .
H19B_13 H 0.177453 0.463874 0.462550 0.029 Uiso 1 1 calc R U . . .
C22_13 C 0.04992(14) 0.45622(12) 0.34404(8) 0.0278(3) Uani 1 1 d . . . . .
H22A_13 H 0.011396 0.501469 0.374462 0.042 Uiso 1 1 calc R U . . .
H22B_13 H 0.010771 0.384664 0.342014 0.042 Uiso 1 1 calc R U . . .
H22C_13 H 0.037046 0.489485 0.301302 0.042 Uiso 1 1 calc R U . . .
N1_12 N 0.26810(9) 0.73836(8) 0.26454(5) 0.01643(16) Uani 1 1 d . . . . .
N2_12 N 0.44960(9) 0.76565(8) 0.31809(5) 0.01606(16) Uani 1 1 d . . . . .
C1_12 C 0.34268(10) 0.70695(9) 0.31884(5) 0.01410(16) Uani 1 1 d . . . . .
C14_12 C 0.64262(11) 0.67664(10) 0.36728(6) 0.01805(18) Uani 1 1 d . . . . .
C19_12 C 0.61915(15) 0.58195(12) 0.32264(8) 0.0282(3) Uani 1 1 d . . . . .
H19A_12 H 0.699883 0.549990 0.315424 0.042 Uiso 1 1 calc R U . . .
H19B_12 H 0.573747 0.606061 0.281504 0.042 Uiso 1 1 calc R U . . .
H19C_12 H 0.568511 0.528048 0.341878 0.042 Uiso 1 1 calc R U . . .
C12_12 C 0.24857(14) 0.58996(12) 0.15983(6) 0.0250(2) Uani 1 1 d . . . . .
H12A_12 H 0.276575 0.646597 0.132353 0.038 Uiso 1 1 calc R U . . .
H12B_12 H 0.227405 0.524925 0.134139 0.038 Uiso 1 1 calc R U . . .
H12C_12 H 0.316284 0.573533 0.194595 0.038 Uiso 1 1 calc R U . . .
C4_12 C 0.14472(11) 0.69715(9) 0.24122(5) 0.01593(17) Uani 1 1 d . . . . .
C15_12 C 0.75126(11) 0.68028(10) 0.41195(7) 0.0215(2) Uani 1 1 d . . . . .
H15_12 H 0.809064 0.621858 0.414048 0.026 Uiso 1 1 calc R U . . .
C2_12 C 0.32755(13) 0.81420(11) 0.23039(6) 0.0232(2) Uani 1 1 d . . . . .
H2_12 H 0.294281 0.847412 0.190995 0.028 Uiso 1 1 calc R U . . .
C5_12 C 0.03973(11) 0.73245(10) 0.26872(6) 0.01786(18) Uani 1 1 d . . . . .
C9_12 C 0.13419(11) 0.62802(10) 0.18805(5) 0.01826(19) Uani 1 1 d . . . . .
C18_12 C 0.58217(10) 0.85237(9) 0.40648(6) 0.01613(17) Uani 1 1 d . . . . .
C17_12 C 0.69152(11) 0.85195(10) 0.45017(6) 0.01918(19) Uani 1 1 d . . . . .
H17_12 H 0.708332 0.911289 0.478633 0.023 Uiso 1 1 calc R U . . .
C21_12 C 0.49385(12) 0.94727(11) 0.40346(7) 0.0244(2) Uani 1 1 d . . . . .
H21A_12 H 0.498805 0.987775 0.363748 0.037 Uiso 1 1 calc R U . . .
H21B_12 H 0.517859 0.994237 0.440619 0.037 Uiso 1 1 calc R U . . .
H21C_12 H 0.407409 0.921559 0.404058 0.037 Uiso 1 1 calc R U . . .
C6_12 C -0.07875(12) 0.69663(10) 0.24100(6) 0.0208(2) Uani 1 1 d . . . . .
H6_12 H -0.151287 0.718409 0.259412 0.025 Uiso 1 1 calc R U . . .
C7_12 C -0.09358(12) 0.62988(11) 0.18712(6) 0.0217(2) Uani 1 1 d . . . . .
C3_12 C 0.44170(12) 0.83150(11) 0.26405(6) 0.0230(2) Uani 1 1 d . . . . .
H3_12 H 0.504718 0.879449 0.253015 0.028 Uiso 1 1 calc R U . . .
C13_12 C 0.55922(10) 0.76342(9) 0.36566(5) 0.01432(16) Uani 1 1 d . . . . .
C8_12 C 0.01352(13) 0.59582(11) 0.16163(6) 0.0216(2) Uani 1 1 d . . . . .
H8_12 H 0.004217 0.549417 0.125282 0.026 Uiso 1 1 calc R U . . .
C16_12 C 0.77712(11) 0.76708(10) 0.45342(6) 0.0204(2) Uani 1 1 d . . . . .
C10_12 C 0.05164(14) 0.80639(12) 0.32578(7) 0.0277(3) Uani 1 1 d . . . . .
H10A_12 H -0.031631 0.834847 0.331464 0.042 Uiso 1 1 calc R U . . .
H10B_12 H 0.108081 0.866224 0.318759 0.042 Uiso 1 1 calc R U . . .
H10C_12 H 0.086247 0.766413 0.364384 0.042 Uiso 1 1 calc R U . . .
C11_12 C -0.22303(14) 0.59530(15) 0.15737(9) 0.0338(3) Uani 1 1 d . . . . .
H11A_12 H -0.258576 0.545326 0.186421 0.051 Uiso 1 1 calc R U . . .
H11B_12 H -0.217158 0.559323 0.116264 0.051 Uiso 1 1 calc R U . . .
H11C_12 H -0.277607 0.658736 0.150070 0.051 Uiso 1 1 calc R U . . .
C20_12 C 0.89490(14) 0.77019(15) 0.50104(9) 0.0344(3) Uani 1 1 d . . . . .
H20A_12 H 0.935903 0.840493 0.498843 0.052 Uiso 1 1 calc R U . . .
H20B_12 H 0.952532 0.713190 0.490837 0.052 Uiso 1 1 calc R U . . .
H20C_12 H 0.873045 0.758911 0.544503 0.052 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
Pd_11 0.01787(4) 0.01275(3) 0.01060(3) 0.00069(2) 0.00268(2) -0.00199(2)
Sn_21 0.02001(4) 0.01646(4) 0.01099(3) -0.00085(2) 0.00176(2) -0.00255(2)
Cl_22 0.03187(14) 0.01635(11) 0.01965(11) -0.00098(9) 0.00197(10) -0.00106(10)
Cl_23 0.02491(12) 0.02324(12) 0.01457(10) 0.00220(9) 0.00501(9) -0.00186(10)
Cl_24 0.02121(12) 0.03824(18) 0.02600(14) -0.00546(13) -0.00320(10)
-0.00294(12)
C20_13 0.0270(5) 0.0171(4) 0.0187(5) -0.0025(4) 0.0075(4) -0.0024(4)
C21_13 0.0260(5) 0.0135(4) 0.0196(5) -0.0015(4) 0.0079(4) -0.0047(4)
C19_13 0.0391(7) 0.0167(5) 0.0175(5) 0.0026(4) 0.0078(5) -0.0052(5)
C22_13 0.0246(6) 0.0257(6) 0.0344(7) -0.0040(5) 0.0083(5) -0.0080(5)
N1_12 0.0169(4) 0.0177(4) 0.0138(3) 0.0039(3) -0.0016(3) -0.0046(3)
N2_12 0.0160(4) 0.0174(4) 0.0141(4) 0.0038(3) -0.0007(3) -0.0042(3)
C1_12 0.0157(4) 0.0144(4) 0.0121(4) 0.0009(3) 0.0010(3) -0.0025(3)
C14_12 0.0182(4) 0.0160(4) 0.0198(5) -0.0004(4) 0.0020(4) 0.0008(4)
C19_12 0.0306(6) 0.0229(6) 0.0313(6) -0.0098(5) 0.0045(5) 0.0010(5)
C12_12 0.0279(6) 0.0312(6) 0.0165(5) -0.0006(5) 0.0047(4) 0.0006(5)
C4_12 0.0168(4) 0.0160(4) 0.0140(4) 0.0011(3) -0.0017(3) -0.0030(3)
C15_12 0.0168(4) 0.0191(5) 0.0280(6) 0.0037(4) 0.0004(4) 0.0027(4)
C2_12 0.0238(5) 0.0257(5) 0.0182(5) 0.0103(4) -0.0038(4) -0.0088(4)
C5_12 0.0185(4) 0.0168(4) 0.0172(4) -0.0010(4) -0.0018(3) -0.0006(4)
C9_12 0.0215(5) 0.0194(5) 0.0134(4) 0.0006(4) 0.0002(3) -0.0020(4)
C18_12 0.0154(4) 0.0141(4) 0.0188(4) 0.0004(4) 0.0017(3) -0.0018(3)
C17_12 0.0190(4) 0.0175(4) 0.0199(5) -0.0002(4) -0.0016(4) -0.0049(4)
C21_12 0.0212(5) 0.0179(5) 0.0341(6) -0.0012(5) 0.0034(5) 0.0028(4)
C6_12 0.0172(4) 0.0220(5) 0.0221(5) -0.0005(4) -0.0019(4) -0.0014(4)
C7_12 0.0203(5) 0.0224(5) 0.0205(5) 0.0002(4) -0.0048(4) -0.0049(4)
C3_12 0.0228(5) 0.0265(6) 0.0186(5) 0.0103(4) -0.0020(4) -0.0091(4)
C13_12 0.0137(4) 0.0151(4) 0.0138(4) 0.0014(3) 0.0001(3) -0.0017(3)
C8_12 0.0257(5) 0.0215(5) 0.0159(4) -0.0022(4) -0.0037(4) -0.0048(4)
C16_12 0.0156(4) 0.0212(5) 0.0228(5) 0.0062(4) -0.0034(4) -0.0036(4)
C10_12 0.0258(6) 0.0286(6) 0.0276(6) -0.0118(5) -0.0013(5) 0.0017(5)
C11_12 0.0230(6) 0.0401(8) 0.0350(7) -0.0063(6) -0.0081(5) -0.0093(6)
C20_12 0.0230(6) 0.0351(7) 0.0405(8) 0.0110(7) -0.0132(5) -0.0077(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
Pd_11 C1_12 2.0439(11) . ?
Pd_11 C19_13 2.1634(13) . ?
Pd_11 C21_13 2.1689(12) . ?
Pd_11 C20_13 2.1785(13) . ?
Pd_11 Sn_21 2.5487(4) . ?
Sn_21 Cl_24 2.3803(8) . ?
Sn_21 Cl_22 2.3891(5) . ?
Sn_21 Cl_23 2.3984(6) . ?
C20_13 C21_13 1.4093(17) . ?
C20_13 H20A_13 0.9900 . ?
C20_13 H20B_13 0.9900 . ?
C21_13 C19_13 1.4132(19) . ?
C21_13 C22_13 1.505(2) . ?
C19_13 H19A_13 0.9900 . ?
C19_13 H19B_13 0.9900 . ?
C22_13 H22A_13 0.9800 . ?
C22_13 H22B_13 0.9800 . ?
C22_13 H22C_13 0.9800 . ?
N1_12 C1_12 1.3596(15) . ?
N1_12 C2_12 1.3860(15) . ?
N1_12 C4_12 1.4405(15) . ?
N2_12 C1_12 1.3579(14) . ?
N2_12 C3_12 1.3906(15) . ?
N2_12 C13_12 1.4376(15) . ?
C14_12 C15_12 1.3954(18) . ?
C14_12 C13_12 1.3958(16) . ?
C14_12 C19_12 1.5025(19) . ?
C19_12 H19A_12 0.9800 . ?
C19_12 H19B_12 0.9800 . ?
C19_12 H19C_12 0.9800 . ?
C12_12 C9_12 1.5033(19) . ?
C12_12 H12A_12 0.9800 . ?
C12_12 H12B_12 0.9800 . ?
C12_12 H12C_12 0.9800 . ?
C4_12 C5_12 1.3983(17) . ?
C4_12 C9_12 1.3994(16) . ?
C15_12 C16_12 1.3890(19) . ?
C15_12 H15_12 0.9500 . ?
C2_12 C3_12 1.3459(18) . ?
C2_12 H2_12 0.9500 . ?
C5_12 C6_12 1.3965(17) . ?
C5_12 C10_12 1.4997(18) . ?
C9_12 C8_12 1.3954(18) . ?
C18_12 C17_12 1.3889(17) . ?
C18_12 C13_12 1.3985(16) . ?
C18_12 C21_12 1.5057(17) . ?
C17_12 C16_12 1.3913(18) . ?
C17_12 H17_12 0.9500 . ?
C21_12 H21A_12 0.9800 . ?
C21_12 H21B_12 0.9800 . ?
C21_12 H21C_12 0.9800 . ?
C6_12 C7_12 1.3931(18) . ?
C6_12 H6_12 0.9500 . ?
C7_12 C8_12 1.392(2) . ?
C7_12 C11_12 1.5055(19) . ?
C3_12 H3_12 0.9500 . ?
C8_12 H8_12 0.9500 . ?
C16_12 C20_12 1.5030(19) . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
C11_12 H11A_12 0.9800 . ?
C11_12 H11B_12 0.9800 . ?
C11_12 H11C_12 0.9800 . ?
C20_12 H20A_12 0.9800 . ?
C20_12 H20B_12 0.9800 . ?
C20_12 H20C_12 0.9800 . ?

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_12 Pd_11 C19_13 167.68(5) . . ?
C1_12 Pd_11 C21_13 130.40(5) . . ?
C19_13 Pd_11 C21_13 38.08(5) . . ?
C1_12 Pd_11 C20_13 100.78(5) . . ?
C19_13 Pd_11 C20_13 67.03(5) . . ?
C21_13 Pd_11 C20_13 37.83(5) . . ?
C1_12 Pd_11 Sn_21 102.59(3) . . ?
C19_13 Pd_11 Sn_21 89.68(4) . . ?
C21_13 Pd_11 Sn_21 122.60(3) . . ?
C20_13 Pd_11 Sn_21 156.45(3) . . ?
Cl_24 Sn_21 Cl_22 97.910(16) . . ?
Cl_24 Sn_21 Cl_23 94.64(2) . . ?
Cl_22 Sn_21 Cl_23 96.097(17) . . ?
Cl_24 Sn_21 Pd_11 126.652(19) . . ?
Cl_22 Sn_21 Pd_11 119.538(17) . . ?
Cl_23 Sn_21 Pd_11 115.520(17) . . ?
C21_13 C20_13 Pd_11 70.71(7) . . ?
C21_13 C20_13 H20A_13 116.5 . . ?
Pd_11 C20_13 H20A_13 116.5 . . ?
C21_13 C20_13 H20B_13 116.5 . . ?
Pd_11 C20_13 H20B_13 116.5 . . ?
H20A_13 C20_13 H20B_13 113.5 . . ?
C20_13 C21_13 C19_13 116.29(12) . . ?
C20_13 C21_13 C22_13 120.62(12) . . ?
C19_13 C21_13 C22_13 121.79(12) . . ?
C20_13 C21_13 Pd_11 71.46(7) . . ?
C19_13 C21_13 Pd_11 70.75(7) . . ?
C22_13 C21_13 Pd_11 116.90(9) . . ?
C21_13 C19_13 Pd_11 71.17(7) . . ?
C21_13 C19_13 H19A_13 116.5 . . ?
Pd_11 C19_13 H19A_13 116.5 . . ?
C21_13 C19_13 H19B_13 116.5 . . ?
Pd_11 C19_13 H19B_13 116.5 . . ?
H19A_13 C19_13 H19B_13 113.5 . . ?
C21_13 C22_13 H22A_13 109.5 . . ?
C21_13 C22_13 H22B_13 109.5 . . ?
H22A_13 C22_13 H22B_13 109.5 . . ?
C21_13 C22_13 H22C_13 109.5 . . ?
H22A_13 C22_13 H22C_13 109.5 . . ?
H22B_13 C22_13 H22C_13 109.5 . . ?
C1_12 N1_12 C2_12 111.62(10) . . ?
C1_12 N1_12 C4_12 126.49(10) . . ?
C2_12 N1_12 C4_12 121.83(10) . . ?
C1_12 N2_12 C3_12 111.26(10) . . ?
C1_12 N2_12 C13_12 126.45(9) . . ?
C3_12 N2_12 C13_12 122.29(9) . . ?
N2_12 C1_12 N1_12 103.89(9) . . ?
N2_12 C1_12 Pd_11 130.95(8) . . ?
N1_12 C1_12 Pd_11 125.15(8) . . ?
C15_12 C14_12 C13_12 117.74(11) . . ?
C15_12 C14_12 C19_12 120.03(11) . . ?
C13_12 C14_12 C19_12 122.23(11) . . ?
C14_12 C19_12 H19A_12 109.5 . . ?
C14_12 C19_12 H19B_12 109.5 . . ?
H19A_12 C19_12 H19B_12 109.5 . . ?
C14_12 C19_12 H19C_12 109.5 . . ?
H19A_12 C19_12 H19C_12 109.5 . . ?
H19B_12 C19_12 H19C_12 109.5 . . ?
C9_12 C12_12 H12A_12 109.5 . . ?
C9_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
C9_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C5_12 C4_12 C9_12 122.33(11) . . ?
C5_12 C4_12 N1_12 119.92(10) . . ?
C9_12 C4_12 N1_12 117.59(11) . . ?
C16_12 C15_12 C14_12 121.73(11) . . ?
C16_12 C15_12 H15_12 119.1 . . ?
C14_12 C15_12 H15_12 119.1 . . ?
C3_12 C2_12 N1_12 106.47(10) . . ?
C3_12 C2_12 H2_12 126.8 . . ?
N1_12 C2_12 H2_12 126.8 . . ?
C6_12 C5_12 C4_12 117.60(11) . . ?
C6_12 C5_12 C10_12 120.31(12) . . ?
C4_12 C5_12 C10_12 122.09(11) . . ?
C8_12 C9_12 C4_12 117.78(12) . . ?
C8_12 C9_12 C12_12 120.83(11) . . ?
C4_12 C9_12 C12_12 121.40(11) . . ?
C17_12 C18_12 C13_12 117.81(11) . . ?
C17_12 C18_12 C21_12 120.05(11) . . ?
C13_12 C18_12 C21_12 122.13(11) . . ?
C18_12 C17_12 C16_12 121.85(11) . . ?
C18_12 C17_12 H17_12 119.1 . . ?
C16_12 C17_12 H17_12 119.1 . . ?
C18_12 C21_12 H21A_12 109.5 . . ?
C18_12 C21_12 H21B_12 109.5 . . ?
H21A_12 C21_12 H21B_12 109.5 . . ?
C18_12 C21_12 H21C_12 109.5 . . ?
H21A_12 C21_12 H21C_12 109.5 . . ?
H21B_12 C21_12 H21C_12 109.5 . . ?
C7_12 C6_12 C5_12 121.86(12) . . ?
C7_12 C6_12 H6_12 119.1 . . ?
C5_12 C6_12 H6_12 119.1 . . ?
C8_12 C7_12 C6_12 118.65(11) . . ?
C8_12 C7_12 C11_12 120.89(13) . . ?
C6_12 C7_12 C11_12 120.45(13) . . ?
C2_12 C3_12 N2_12 106.75(10) . . ?
C2_12 C3_12 H3_12 126.6 . . ?
N2_12 C3_12 H3_12 126.6 . . ?
C14_12 C13_12 C18_12 122.20(10) . . ?
C14_12 C13_12 N2_12 119.53(10) . . ?
C18_12 C13_12 N2_12 118.16(10) . . ?
C7_12 C8_12 C9_12 121.74(11) . . ?
C7_12 C8_12 H8_12 119.1 . . ?
C9_12 C8_12 H8_12 119.1 . . ?
C15_12 C16_12 C17_12 118.67(11) . . ?
C15_12 C16_12 C20_12 121.15(13) . . ?
C17_12 C16_12 C20_12 120.18(13) . . ?
C5_12 C10_12 H10A_12 109.5 . . ?
C5_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C5_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C7_12 C11_12 H11A_12 109.5 . . ?
C7_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
C7_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
C16_12 C20_12 H20A_12 109.5 . . ?
C16_12 C20_12 H20B_12 109.5 . . ?
H20A_12 C20_12 H20B_12 109.5 . . ?
C16_12 C20_12 H20C_12 109.5 . . ?
H20A_12 C20_12 H20C_12 109.5 . . ?
H20B_12 C20_12 H20C_12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd_11 C20_13 C21_13 C19_13 -56.39(10) . . . . ?
Pd_11 C20_13 C21_13 C22_13 110.86(11) . . . . ?
C20_13 C21_13 C19_13 Pd_11 56.75(10) . . . . ?
C22_13 C21_13 C19_13 Pd_11 -110.33(12) . . . . ?
C3_12 N2_12 C1_12 N1_12 -0.48(14) . . . . ?
C13_12 N2_12 C1_12 N1_12 179.38(11) . . . . ?
C3_12 N2_12 C1_12 Pd_11 178.30(10) . . . . ?
C13_12 N2_12 C1_12 Pd_11 -1.84(18) . . . . ?
C2_12 N1_12 C1_12 N2_12 0.53(14) . . . . ?
C4_12 N1_12 C1_12 N2_12 177.59(11) . . . . ?
C2_12 N1_12 C1_12 Pd_11 -178.34(9) . . . . ?
C4_12 N1_12 C1_12 Pd_11 -1.29(17) . . . . ?
C1_12 N1_12 C4_12 C5_12 78.67(16) . . . . ?
C2_12 N1_12 C4_12 C5_12 -104.56(14) . . . . ?
C1_12 N1_12 C4_12 C9_12 -105.79(14) . . . . ?
C2_12 N1_12 C4_12 C9_12 70.99(16) . . . . ?
C13_12 C14_12 C15_12 C16_12 -0.38(19) . . . . ?
C19_12 C14_12 C15_12 C16_12 179.11(13) . . . . ?
C1_12 N1_12 C2_12 C3_12 -0.39(17) . . . . ?
C4_12 N1_12 C2_12 C3_12 -177.60(12) . . . . ?
C9_12 C4_12 C5_12 C6_12 -0.32(18) . . . . ?
N1_12 C4_12 C5_12 C6_12 175.01(11) . . . . ?
C9_12 C4_12 C5_12 C10_12 179.89(12) . . . . ?
N1_12 C4_12 C5_12 C10_12 -4.78(18) . . . . ?
C5_12 C4_12 C9_12 C8_12 1.20(17) . . . . ?
N1_12 C4_12 C9_12 C8_12 -174.23(11) . . . . ?
C5_12 C4_12 C9_12 C12_12 -179.18(11) . . . . ?
N1_12 C4_12 C9_12 C12_12 5.39(17) . . . . ?
C13_12 C18_12 C17_12 C16_12 0.69(17) . . . . ?
C21_12 C18_12 C17_12 C16_12 -178.40(12) . . . . ?
C4_12 C5_12 C6_12 C7_12 -1.25(19) . . . . ?
C10_12 C5_12 C6_12 C7_12 178.54(13) . . . . ?
C5_12 C6_12 C7_12 C8_12 1.9(2) . . . . ?
C5_12 C6_12 C7_12 C11_12 -178.29(13) . . . . ?
N1_12 C2_12 C3_12 N2_12 0.07(17) . . . . ?
C1_12 N2_12 C3_12 C2_12 0.26(16) . . . . ?
C13_12 N2_12 C3_12 C2_12 -179.60(12) . . . . ?
C15_12 C14_12 C13_12 C18_12 0.59(17) . . . . ?
C19_12 C14_12 C13_12 C18_12 -178.89(12) . . . . ?
C15_12 C14_12 C13_12 N2_12 176.68(10) . . . . ?
C19_12 C14_12 C13_12 N2_12 -2.80(17) . . . . ?
C17_12 C18_12 C13_12 C14_12 -0.74(17) . . . . ?
C21_12 C18_12 C13_12 C14_12 178.32(11) . . . . ?
C17_12 C18_12 C13_12 N2_12 -176.88(10) . . . . ?
C21_12 C18_12 C13_12 N2_12 2.19(16) . . . . ?
C1_12 N2_12 C13_12 C14_12 75.97(15) . . . . ?
C3_12 N2_12 C13_12 C14_12 -104.19(14) . . . . ?
C1_12 N2_12 C13_12 C18_12 -107.79(13) . . . . ?
C3_12 N2_12 C13_12 C18_12 72.06(15) . . . . ?
C6_12 C7_12 C8_12 C9_12 -0.9(2) . . . . ?
C11_12 C7_12 C8_12 C9_12 179.23(13) . . . . ?
C4_12 C9_12 C8_12 C7_12 -0.55(19) . . . . ?
C12_12 C9_12 C8_12 C7_12 179.82(12) . . . . ?
C14_12 C15_12 C16_12 C17_12 0.33(19) . . . . ?
C14_12 C15_12 C16_12 C20_12 -179.65(13) . . . . ?
C18_12 C17_12 C16_12 C15_12 -0.49(19) . . . . ?
C18_12 C17_12 C16_12 C20_12 179.49(12) . . . . ?

_refine_diff_density_max         2.465
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.086

