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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DA4
_database_code_depnum_ccdc_archive 'CCDC 2343666'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H17 Cl N2 O4 Pd, C H Cl3'
_chemical_formula_sum            'C20 H18 Cl4 N2 O4 Pd'
_chemical_formula_weight         598.56

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'
O O 0.0077 0.0045 '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'
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                   8.559(2)
_cell_length_b                   9.997(2)
_cell_length_c                   14.569(3)
_cell_angle_alpha                104.46(3)
_cell_angle_beta                 90.63(3)
_cell_angle_gamma                113.81(3)
_cell_volume                     1095.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22845
_cell_measurement_theta_min      1.269
_cell_measurement_theta_max      32.289

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             596
_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    0.927
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.982
_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            58846
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         32.289
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11201
_reflns_number_gt                10850
_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-2018/3 (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. 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)+(0.0277P)²+1.0807P] 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         11201
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_1 Pd 0.31513(2) 0.66500(2) 0.83645(2) 0.00565(3) Uani 1 1 d . . . . .
O5_2 O -0.03780(14) 0.30913(13) 0.49560(7) 0.01706(17) Uani 1 1 d . . . . .
O6_2 O -0.18512(12) 0.38478(12) 0.60764(7) 0.01577(17) Uani 1 1 d . . . . .
C9_2 C -0.04215(14) 0.37395(13) 0.57729(8) 0.01035(16) Uani 1 1 d . . . . .
C10_2 C -0.33022(17) 0.32507(19) 0.53538(10) 0.0207(2) Uani 1 1 d . . . . .
H10A_2 H -0.294544 0.367510 0.481349 0.031 Uiso 1 1 calc R U . . .
H10B_2 H -0.420988 0.353037 0.562057 0.031 Uiso 1 1 calc R U . . .
H10C_2 H -0.374070 0.213962 0.513483 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.25337(16) 0.40184(15) 0.62979(9) 0.0155(2) Uani 1 1 d . . . . .
H2A_2 H 0.351185 0.462251 0.680108 0.023 Uiso 1 1 calc R U . . .
H2B_2 H 0.288697 0.419414 0.568516 0.023 Uiso 1 1 calc R U . . .
H2C_2 H 0.214579 0.293611 0.625469 0.023 Uiso 1 1 calc R U . . .
C3_2 C 0.10825(14) 0.44835(12) 0.65326(8) 0.00953(15) Uani 1 1 d . . . . .
C4_2 C 0.11414(13) 0.55023(12) 0.73486(7) 0.00782(15) Uani 1 1 d . . . . .
C11_2 C -0.02530(13) 0.60047(12) 0.75871(7) 0.00829(15) Uani 1 1 d . . . . .
C12_2 C -0.26966(18) 0.56500(18) 0.83938(11) 0.0197(2) Uani 1 1 d . . . . .
H12A_2 H -0.224114 0.676073 0.863140 0.030 Uiso 1 1 calc R U . . .
H12B_2 H -0.323780 0.519273 0.889524 0.030 Uiso 1 1 calc R U . . .
H12C_2 H -0.355321 0.528877 0.783344 0.030 Uiso 1 1 calc R U . . .
O8_2 O -0.13104(12) 0.52204(11) 0.81311(7) 0.01264(14) Uani 1 1 d . . . . .
O7_2 O -0.03694(12) 0.70711(11) 0.73900(8) 0.01526(16) Uani 1 1 d . . . . .
Cl_4 Cl 0.24172(4) 0.45403(3) 0.89033(2) 0.01457(5) Uani 1 1 d . . . . .
N1_3 N 0.40680(11) 0.86082(10) 0.79389(6) 0.00720(13) Uani 1 1 d . . . . .
C2_3 C 0.34456(14) 0.88956(13) 0.72055(8) 0.01019(16) Uani 1 1 d . . . . .
H2_3 H 0.240690 0.814284 0.682714 0.012 Uiso 1 1 calc R U . . .
C3_3 C 0.42786(16) 1.02794(14) 0.69737(8) 0.01327(18) Uani 1 1 d . . . . .
H3_3 H 0.379814 1.045017 0.644690 0.016 Uiso 1 1 calc R U . . .
C4_3 C 0.57850(16) 1.13842(14) 0.75073(9) 0.01323(18) Uani 1 1 d . . . . .
H4_3 H 0.636407 1.231352 0.734703 0.016 Uiso 1 1 calc R U . . .
C4A_3 C 0.64604(14) 1.11176(12) 0.82983(8) 0.00939(15) Uani 1 1 d . . . . .
C5_3 C 0.80104(15) 1.22130(13) 0.89062(9) 0.01214(17) Uani 1 1 d . . . . .
H5_3 H 0.862576 1.316564 0.878021 0.015 Uiso 1 1 calc R U . . .
C6_3 C 0.86086(14) 1.19039(13) 0.96598(8) 0.01135(17) Uani 1 1 d . . . . .
H6_3 H 0.962624 1.265073 1.006001 0.014 Uiso 1 1 calc R U . . .
C6A_3 C 0.77285(13) 1.04712(12) 0.98589(7) 0.00810(15) Uani 1 1 d . . . . .
C7_3 C 0.82906(14) 1.00735(13) 1.06251(8) 0.01046(16) Uani 1 1 d . . . . .
H7_3 H 0.930274 1.077535 1.104675 0.013 Uiso 1 1 calc R U . . .
C8_3 C 0.73575(14) 0.86597(13) 1.07541(8) 0.01073(16) Uani 1 1 d . . . . .
H8_3 H 0.772384 0.837649 1.126426 0.013 Uiso 1 1 calc R U . . .
C9_3 C 0.58585(14) 0.76379(12) 1.01257(8) 0.00911(15) Uani 1 1 d . . . . .
H9_3 H 0.522230 0.666622 1.022200 0.011 Uiso 1 1 calc R U . . .
N10_3 N 0.53015(11) 0.79848(10) 0.94021(6) 0.00681(13) Uani 1 1 d . . . . .
C10_3 C 0.62118(12) 0.93776(11) 0.92668(7) 0.00649(14) Uani 1 1 d . . . . .
C1A_3 C 0.55611(12) 0.97081(11) 0.84830(7) 0.00691(14) Uani 1 1 d . . . . .
C1_11 C 0.15595(16) 0.11300(15) 0.38596(9) 0.01512(19) Uani 1 1 d . . . . .
H1_11 H 0.088099 0.168479 0.418049 0.018 Uiso 1 1 calc R U . . .
Cl2_11 Cl 0.02807(5) -0.02982(5) 0.28416(3) 0.02590(7) Uani 1 1 d . . . . .
Cl1_11 Cl 0.21117(5) 0.02631(5) 0.46553(3) 0.02355(7) Uani 1 1 d . . . . .
Cl3_11 Cl 0.34505(4) 0.24417(4) 0.35623(3) 0.01979(6) Uani 1 1 d . . . . .

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_1 0.00319(4) 0.00425(4) 0.00785(4) 0.00125(2) -0.00065(2) 0.00021(3)
O5_2 0.0181(4) 0.0207(4) 0.0100(3) -0.0025(3) -0.0008(3) 0.0097(3)
O6_2 0.0067(3) 0.0217(4) 0.0119(3) -0.0028(3) -0.0024(3) 0.0036(3)
C9_2 0.0087(4) 0.0094(4) 0.0101(4) 0.0003(3) -0.0003(3) 0.0023(3)
C10_2 0.0104(5) 0.0277(7) 0.0171(5) -0.0016(4) -0.0060(4) 0.0059(4)
C2_2 0.0113(4) 0.0168(5) 0.0174(5) -0.0006(4) 0.0015(4) 0.0080(4)
C3_2 0.0069(4) 0.0090(4) 0.0100(4) -0.0002(3) -0.0001(3) 0.0024(3)
C4_2 0.0051(3) 0.0064(4) 0.0100(4) 0.0013(3) -0.0003(3) 0.0010(3)
C11_2 0.0054(3) 0.0072(4) 0.0098(4) 0.0003(3) -0.0012(3) 0.0014(3)
C12_2 0.0135(5) 0.0258(6) 0.0231(6) 0.0066(5) 0.0084(4) 0.0115(5)
O8_2 0.0102(3) 0.0167(4) 0.0141(3) 0.0068(3) 0.0052(3) 0.0071(3)
O7_2 0.0108(3) 0.0114(4) 0.0259(4) 0.0079(3) 0.0017(3) 0.0054(3)
Cl_4 0.01146(11) 0.00850(10) 0.02150(12) 0.00825(9) -0.00325(9) -0.00030(8)
N1_3 0.0055(3) 0.0069(3) 0.0077(3) 0.0019(2) 0.0000(2) 0.0013(3)
C2_3 0.0083(4) 0.0108(4) 0.0097(4) 0.0042(3) -0.0010(3) 0.0017(3)
C3_3 0.0129(4) 0.0129(4) 0.0124(4) 0.0070(3) -0.0010(3) 0.0019(4)
C4_3 0.0132(4) 0.0106(4) 0.0143(4) 0.0071(3) 0.0007(3) 0.0013(3)
C4A_3 0.0074(4) 0.0071(4) 0.0115(4) 0.0038(3) 0.0007(3) 0.0003(3)
C5_3 0.0087(4) 0.0075(4) 0.0159(4) 0.0039(3) 0.0002(3) -0.0012(3)
C6_3 0.0068(4) 0.0074(4) 0.0148(4) 0.0017(3) -0.0015(3) -0.0011(3)
C6A_3 0.0046(3) 0.0069(4) 0.0099(4) 0.0001(3) -0.0008(3) 0.0010(3)
C7_3 0.0076(4) 0.0105(4) 0.0105(4) -0.0003(3) -0.0028(3) 0.0030(3)
C8_3 0.0100(4) 0.0108(4) 0.0102(4) 0.0013(3) -0.0029(3) 0.0041(3)
C9_3 0.0082(4) 0.0084(4) 0.0104(4) 0.0028(3) -0.0011(3) 0.0031(3)
N10_3 0.0048(3) 0.0055(3) 0.0090(3) 0.0017(2) -0.0002(2) 0.0012(2)
C10_3 0.0043(3) 0.0056(3) 0.0081(3) 0.0012(3) 0.0002(3) 0.0011(3)
C1A_3 0.0046(3) 0.0058(3) 0.0085(3) 0.0016(3) 0.0000(3) 0.0006(3)
C1_11 0.0108(4) 0.0167(5) 0.0161(5) -0.0001(4) -0.0008(3) 0.0067(4)
Cl2_11 0.02250(15) 0.02353(16) 0.02338(15) -0.00457(12) -0.01127(12)
0.00828(13)
Cl1_11 0.02492(16) 0.02422(16) 0.01978(14) 0.00785(12) -0.00093(11) 0.00769(13)
Cl3_11 0.01294(12) 0.02477(15) 0.02335(14) 0.00984(11) 0.00213(10) 0.00775(11)

_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_1 C4_2 1.9923(14) . ?
Pd_1 N1_3 2.0516(11) . ?
Pd_1 N10_3 2.0981(14) . ?
Pd_1 Cl_4 2.2862(7) . ?
O5_2 C9_2 1.2137(14) . ?
O6_2 C9_2 1.3415(15) . ?
O6_2 C10_2 1.4373(17) . ?
C9_2 C3_2 1.4900(17) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C2_2 C3_2 1.5074(17) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 C4_2 1.3438(16) . ?
C4_2 C11_2 1.4844(15) . ?
C11_2 O7_2 1.2111(14) . ?
C11_2 O8_2 1.3472(15) . ?
C12_2 O8_2 1.4415(16) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
N1_3 C2_3 1.3313(14) . ?
N1_3 C1A_3 1.3706(15) . ?
C2_3 C3_3 1.4066(17) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3734(18) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C4A_3 1.4130(16) . ?
C4_3 H4_3 0.9500 . ?
C4A_3 C1A_3 1.4031(15) . ?
C4A_3 C5_3 1.4354(18) . ?
C5_3 C6_3 1.3595(17) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C6A_3 1.4298(16) . ?
C6_3 H6_3 0.9500 . ?
C6A_3 C10_3 1.4083(16) . ?
C6A_3 C7_3 1.4141(16) . ?
C7_3 C8_3 1.3768(17) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.4060(17) . ?
C8_3 H8_3 0.9500 . ?
C9_3 N10_3 1.3281(14) . ?
C9_3 H9_3 0.9500 . ?
N10_3 C10_3 1.3599(14) . ?
C10_3 C1A_3 1.4305(15) . ?
C1_11 Cl2_11 1.7554(16) . ?
C1_11 Cl3_11 1.7641(15) . ?
C1_11 Cl1_11 1.7718(15) . ?
C1_11 H1_11 1.0000 . ?

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
C4_2 Pd_1 N1_3 95.74(5) . . ?
C4_2 Pd_1 N10_3 176.24(4) . . ?
N1_3 Pd_1 N10_3 80.52(5) . . ?
C4_2 Pd_1 Cl_4 89.58(4) . . ?
N1_3 Pd_1 Cl_4 174.05(3) . . ?
N10_3 Pd_1 Cl_4 94.18(4) . . ?
C9_2 O6_2 C10_2 115.67(10) . . ?
O5_2 C9_2 O6_2 122.55(11) . . ?
O5_2 C9_2 C3_2 123.93(11) . . ?
O6_2 C9_2 C3_2 113.52(9) . . ?
O6_2 C10_2 H10A_2 109.5 . . ?
O6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 C3_2 C9_2 122.45(10) . . ?
C4_2 C3_2 C2_2 123.22(10) . . ?
C9_2 C3_2 C2_2 114.32(10) . . ?
C3_2 C4_2 C11_2 124.26(10) . . ?
C3_2 C4_2 Pd_1 125.22(8) . . ?
C11_2 C4_2 Pd_1 110.40(7) . . ?
O7_2 C11_2 O8_2 122.82(10) . . ?
O7_2 C11_2 C4_2 124.90(10) . . ?
O8_2 C11_2 C4_2 112.02(9) . . ?
O8_2 C12_2 H12A_2 109.5 . . ?
O8_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O8_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 O8_2 C12_2 115.16(10) . . ?
C2_3 N1_3 C1A_3 118.39(10) . . ?
C2_3 N1_3 Pd_1 128.74(8) . . ?
C1A_3 N1_3 Pd_1 112.81(7) . . ?
N1_3 C2_3 C3_3 122.02(11) . . ?
N1_3 C2_3 H2_3 119.0 . . ?
C3_3 C2_3 H2_3 119.0 . . ?
C4_3 C3_3 C2_3 120.14(11) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C3_3 C4_3 C4A_3 119.00(11) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4A_3 C4_3 H4_3 120.5 . . ?
C1A_3 C4A_3 C4_3 117.58(10) . . ?
C1A_3 C4A_3 C5_3 119.43(10) . . ?
C4_3 C4A_3 C5_3 122.99(10) . . ?
C6_3 C5_3 C4A_3 120.81(10) . . ?
C6_3 C5_3 H5_3 119.6 . . ?
C4A_3 C5_3 H5_3 119.6 . . ?
C5_3 C6_3 C6A_3 120.96(10) . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C6A_3 C6_3 H6_3 119.5 . . ?
C10_3 C6A_3 C7_3 117.17(10) . . ?
C10_3 C6A_3 C6_3 119.06(10) . . ?
C7_3 C6A_3 C6_3 123.76(10) . . ?
C8_3 C7_3 C6A_3 119.38(10) . . ?
C8_3 C7_3 H7_3 120.3 . . ?
C6A_3 C7_3 H7_3 120.3 . . ?
C7_3 C8_3 C9_3 119.54(10) . . ?
C7_3 C8_3 H8_3 120.2 . . ?
C9_3 C8_3 H8_3 120.2 . . ?
N10_3 C9_3 C8_3 122.25(10) . . ?
N10_3 C9_3 H9_3 118.9 . . ?
C8_3 C9_3 H9_3 118.9 . . ?
C9_3 N10_3 C10_3 118.79(10) . . ?
C9_3 N10_3 Pd_1 129.16(8) . . ?
C10_3 N10_3 Pd_1 112.04(7) . . ?
N10_3 C10_3 C6A_3 122.87(10) . . ?
N10_3 C10_3 C1A_3 116.97(9) . . ?
C6A_3 C10_3 C1A_3 120.17(9) . . ?
N1_3 C1A_3 C4A_3 122.86(10) . . ?
N1_3 C1A_3 C10_3 117.59(9) . . ?
C4A_3 C1A_3 C10_3 119.56(10) . . ?
Cl2_11 C1_11 Cl3_11 111.54(8) . . ?
Cl2_11 C1_11 Cl1_11 108.67(8) . . ?
Cl3_11 C1_11 Cl1_11 109.61(7) . . ?
Cl2_11 C1_11 H1_11 109.0 . . ?
Cl3_11 C1_11 H1_11 109.0 . . ?
Cl1_11 C1_11 H1_11 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10_2 O6_2 C9_2 O5_2 -4.73(19) . . . . ?
C10_2 O6_2 C9_2 C3_2 175.41(11) . . . . ?
O5_2 C9_2 C3_2 C4_2 162.90(12) . . . . ?
O6_2 C9_2 C3_2 C4_2 -17.24(16) . . . . ?
O5_2 C9_2 C3_2 C2_2 -15.98(17) . . . . ?
O6_2 C9_2 C3_2 C2_2 163.89(11) . . . . ?
C9_2 C3_2 C4_2 C11_2 -0.19(17) . . . . ?
C2_2 C3_2 C4_2 C11_2 178.58(11) . . . . ?
C9_2 C3_2 C4_2 Pd_1 -175.88(8) . . . . ?
C2_2 C3_2 C4_2 Pd_1 2.89(17) . . . . ?
C3_2 C4_2 C11_2 O7_2 -89.62(15) . . . . ?
Pd_1 C4_2 C11_2 O7_2 86.63(12) . . . . ?
C3_2 C4_2 C11_2 O8_2 96.06(13) . . . . ?
Pd_1 C4_2 C11_2 O8_2 -87.70(10) . . . . ?
O7_2 C11_2 O8_2 C12_2 5.37(16) . . . . ?
C4_2 C11_2 O8_2 C12_2 179.84(10) . . . . ?
C1A_3 N1_3 C2_3 C3_3 0.45(17) . . . . ?
Pd_1 N1_3 C2_3 C3_3 -176.51(9) . . . . ?
N1_3 C2_3 C3_3 C4_3 0.23(19) . . . . ?
C2_3 C3_3 C4_3 C4A_3 -1.15(19) . . . . ?
C3_3 C4_3 C4A_3 C1A_3 1.36(17) . . . . ?
C3_3 C4_3 C4A_3 C5_3 -178.99(12) . . . . ?
C1A_3 C4A_3 C5_3 C6_3 -0.41(17) . . . . ?
C4_3 C4A_3 C5_3 C6_3 179.95(12) . . . . ?
C4A_3 C5_3 C6_3 C6A_3 1.07(18) . . . . ?
C5_3 C6_3 C6A_3 C10_3 -0.62(17) . . . . ?
C5_3 C6_3 C6A_3 C7_3 179.41(11) . . . . ?
C10_3 C6A_3 C7_3 C8_3 0.40(15) . . . . ?
C6_3 C6A_3 C7_3 C8_3 -179.63(11) . . . . ?
C6A_3 C7_3 C8_3 C9_3 -0.29(17) . . . . ?
C7_3 C8_3 C9_3 N10_3 0.16(17) . . . . ?
C8_3 C9_3 N10_3 C10_3 -0.15(16) . . . . ?
C8_3 C9_3 N10_3 Pd_1 178.72(8) . . . . ?
C9_3 N10_3 C10_3 C6A_3 0.28(15) . . . . ?
Pd_1 N10_3 C10_3 C6A_3 -178.78(8) . . . . ?
C9_3 N10_3 C10_3 C1A_3 -179.62(9) . . . . ?
Pd_1 N10_3 C10_3 C1A_3 1.33(11) . . . . ?
C7_3 C6A_3 C10_3 N10_3 -0.40(15) . . . . ?
C6_3 C6A_3 C10_3 N10_3 179.62(10) . . . . ?
C7_3 C6A_3 C10_3 C1A_3 179.49(9) . . . . ?
C6_3 C6A_3 C10_3 C1A_3 -0.49(15) . . . . ?
C2_3 N1_3 C1A_3 C4A_3 -0.19(15) . . . . ?
Pd_1 N1_3 C1A_3 C4A_3 177.24(8) . . . . ?
C2_3 N1_3 C1A_3 C10_3 -179.89(10) . . . . ?
Pd_1 N1_3 C1A_3 C10_3 -2.46(11) . . . . ?
C4_3 C4A_3 C1A_3 N1_3 -0.72(16) . . . . ?
C5_3 C4A_3 C1A_3 N1_3 179.61(10) . . . . ?
C4_3 C4A_3 C1A_3 C10_3 178.97(10) . . . . ?
C5_3 C4A_3 C1A_3 C10_3 -0.69(15) . . . . ?
N10_3 C10_3 C1A_3 N1_3 0.74(14) . . . . ?
C6A_3 C10_3 C1A_3 N1_3 -179.16(9) . . . . ?
N10_3 C10_3 C1A_3 C4A_3 -178.97(9) . . . . ?
C6A_3 C10_3 C1A_3 C4A_3 1.13(15) . . . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_DA20
_database_code_depnum_ccdc_archive 'CCDC 2343670'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H34 Cl O4 P2 Pd, C H Cl3'
_chemical_formula_sum            'C34 H34 Cl4 O4 P2 Pd'
_chemical_formula_weight         816.75

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 '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'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.056(4)
_cell_length_b                   20.810(4)
_cell_length_c                   9.539(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3584.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33717
_cell_measurement_theta_min      1.302
_cell_measurement_theta_max      31.072

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1656
_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    0.639
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.987
_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            44667
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.302
_diffrn_reflns_theta_max         31.072
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15398
_reflns_number_gt                15089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    0.976

_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-2018/3 (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. 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)+(0.0403P)²+0.7365P] 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       0.0202(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 6666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15398
_refine_ls_number_parameters     410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_1 Pd 0.34049(2) 0.30110(2) 0.50535(2) 0.02349(4) Uani 1 1 d . . . . .
Cl_4 Cl 0.28318(3) 0.21303(2) 0.39215(6) 0.03067(9) Uani 1 1 d . . . . .
C1_11 C 0.43825(14) 0.15223(13) 0.2338(3) 0.0385(4) Uani 1 1 d . . . . .
H1_11 H 0.396958 0.182896 0.254007 0.046 Uiso 1 1 calc R U . . .
Cl2_11 Cl 0.41998(6) 0.07933(4) 0.32129(12) 0.0621(2) Uani 1 1 d . . . . .
Cl1_11 Cl 0.52185(5) 0.18602(5) 0.29566(11) 0.05533(18) Uani 1 1 d . . . . .
Cl3_11 Cl 0.44346(6) 0.14057(4) 0.05236(9) 0.0593(2) Uani 1 1 d . . . . .
O5_2 O 0.29853(9) 0.41344(8) 0.05786(18) 0.0330(3) Uani 1 1 d . . . . .
O6_2 O 0.17805(10) 0.40905(9) 0.1157(2) 0.0367(3) Uani 1 1 d . . . . .
C9_2 C 0.25096(12) 0.40264(9) 0.1437(2) 0.0289(3) Uani 1 1 d . . . . .
C10_2 C 0.16084(16) 0.42799(18) -0.0263(3) 0.0458(6) Uani 1 1 d . . . . .
H10A_2 H 0.182326 0.470352 -0.045288 0.069 Uiso 1 1 calc R U . . .
H10B_2 H 0.106975 0.429993 -0.038181 0.069 Uiso 1 1 calc R U . . .
H10C_2 H 0.181537 0.396473 -0.091839 0.069 Uiso 1 1 calc R U . . .
C2_2 C 0.19967(13) 0.38158(13) 0.3920(3) 0.0371(4) Uani 1 1 d . . . . .
H2A_2 H 0.167477 0.344324 0.376615 0.056 Uiso 1 1 calc R U . . .
H2B_2 H 0.171178 0.421156 0.378056 0.056 Uiso 1 1 calc R U . . .
H2C_2 H 0.219070 0.380501 0.487882 0.056 Uiso 1 1 calc R U . . .
C3_2 C 0.26322(11) 0.37968(9) 0.2893(2) 0.0277(3) Uani 1 1 d . . . . .
C4_2 C 0.32860(11) 0.35296(9) 0.3229(2) 0.0265(3) Uani 1 1 d . . . . .
C11_2 C 0.39199(11) 0.34532(9) 0.2272(2) 0.0263(3) Uani 1 1 d . . . . .
C12_2 C 0.51040(12) 0.38488(12) 0.1644(3) 0.0355(4) Uani 1 1 d . . . . .
H12A_2 H 0.528378 0.340975 0.179313 0.053 Uiso 1 1 calc R U . . .
H12B_2 H 0.547288 0.415560 0.199048 0.053 Uiso 1 1 calc R U . . .
H12C_2 H 0.502206 0.392025 0.064038 0.053 Uiso 1 1 calc R U . . .
O8_2 O 0.44146(9) 0.39387(7) 0.23942(18) 0.0304(3) Uani 1 1 d . . . . .
O7_2 O 0.40455(11) 0.29797(8) 0.15627(19) 0.0317(3) Uani 1 1 d . . . . .
P1_3 P 0.39495(3) 0.38282(2) 0.61660(6) 0.02484(8) Uani 1 1 d . . . . .
C1_3 C 0.39807(12) 0.36390(10) 0.8047(2) 0.0292(3) Uani 1 1 d . . . . .
H1A_3 H 0.435867 0.390790 0.851753 0.035 Uiso 1 1 calc R U . . .
H1B_3 H 0.349389 0.372869 0.848301 0.035 Uiso 1 1 calc R U . . .
C11_3 C 0.49242(11) 0.39039(9) 0.5726(2) 0.0273(3) Uani 1 1 d . . . . .
C12_3 C 0.53288(13) 0.44384(11) 0.6157(3) 0.0370(4) Uani 1 1 d . . . . .
H12_3 H 0.508623 0.478127 0.662739 0.044 Uiso 1 1 calc R U . . .
C13_3 C 0.60871(13) 0.44729(13) 0.5901(4) 0.0428(5) Uani 1 1 d . . . . .
H13_3 H 0.636079 0.483978 0.618941 0.051 Uiso 1 1 calc R U . . .
C14_3 C 0.64410(12) 0.39692(13) 0.5224(3) 0.0392(5) Uani 1 1 d . . . . .
H14_3 H 0.695847 0.399117 0.505119 0.047 Uiso 1 1 calc R U . . .
C15_3 C 0.60400(12) 0.34294(12) 0.4795(3) 0.0358(4) Uani 1 1 d . . . . .
H15_3 H 0.628537 0.308303 0.434268 0.043 Uiso 1 1 calc R U . . .
C16_3 C 0.52789(10) 0.34006(9) 0.5034(3) 0.0301(3) Uani 1 1 d . . . . .
H16_3 H 0.500260 0.303882 0.472478 0.036 Uiso 1 1 calc R U . . .
C17_3 C 0.35536(11) 0.46245(9) 0.6023(2) 0.0289(3) Uani 1 1 d . . . . .
C18_3 C 0.36677(13) 0.49776(10) 0.4796(2) 0.0340(4) Uani 1 1 d . . . . .
H18_3 H 0.396676 0.480669 0.406603 0.041 Uiso 1 1 calc R U . . .
C19_3 C 0.33436(16) 0.55782(13) 0.4644(3) 0.0412(5) Uani 1 1 d . . . . .
H19_3 H 0.342279 0.582023 0.381294 0.049 Uiso 1 1 calc R U . . .
C20_3 C 0.29000(16) 0.58268(12) 0.5718(4) 0.0456(6) Uani 1 1 d . . . . .
H20_3 H 0.266924 0.623359 0.560221 0.055 Uiso 1 1 calc R U . . .
C21_3 C 0.27954(17) 0.54882(14) 0.6935(4) 0.0455(6) Uani 1 1 d . . . . .
H21_3 H 0.250073 0.566561 0.766416 0.055 Uiso 1 1 calc R U . . .
C22_3 C 0.31206(14) 0.48818(12) 0.7111(3) 0.0379(4) Uani 1 1 d . . . . .
H22_3 H 0.304919 0.464772 0.795527 0.046 Uiso 1 1 calc R U . . .
P2_3 P 0.35034(3) 0.24765(2) 0.71606(6) 0.02527(9) Uani 1 1 d . . . . .
C6_3 C 0.41751(12) 0.29259(10) 0.8213(2) 0.0281(3) Uani 1 1 d . . . . .
H6A_3 H 0.414248 0.279666 0.921037 0.034 Uiso 1 1 calc R U . . .
H6B_3 H 0.468486 0.284271 0.787704 0.034 Uiso 1 1 calc R U . . .
C23_3 C 0.37810(14) 0.16448(10) 0.7190(2) 0.0327(4) Uani 1 1 d . . . . .
C24_3 C 0.44991(16) 0.14732(14) 0.6850(4) 0.0467(6) Uani 1 1 d . . . . .
H24_3 H 0.484738 0.179385 0.658917 0.056 Uiso 1 1 calc R U . . .
C25_3 C 0.47126(19) 0.08247(16) 0.6890(5) 0.0559(8) Uani 1 1 d . . . . .
H25_3 H 0.520857 0.070769 0.667758 0.067 Uiso 1 1 calc R U . . .
C26_3 C 0.4204(2) 0.03583(15) 0.7238(4) 0.0556(8) Uani 1 1 d . . . . .
H26_3 H 0.435259 -0.007936 0.727865 0.067 Uiso 1 1 calc R U . . .
C27_3 C 0.3483(2) 0.05235(15) 0.7525(5) 0.0583(9) Uani 1 1 d . . . . .
H27_3 H 0.312864 0.019935 0.772896 0.070 Uiso 1 1 calc R U . . .
C28_3 C 0.3275(2) 0.11637(13) 0.7518(4) 0.0458(6) Uani 1 1 d . . . . .
H28_3 H 0.277921 0.127634 0.774027 0.055 Uiso 1 1 calc R U . . .
C29_3 C 0.26362(12) 0.25119(10) 0.8138(2) 0.0290(3) Uani 1 1 d . . . . .
C30_3 C 0.26151(12) 0.25288(10) 0.9597(2) 0.0298(3) Uani 1 1 d . . . . .
H30_3 H 0.306317 0.252661 1.011879 0.036 Uiso 1 1 calc R U . . .
C31_3 C 0.19340(13) 0.25490(11) 1.0293(2) 0.0344(4) Uani 1 1 d . . . . .
H31_3 H 0.191967 0.256604 1.128768 0.041 Uiso 1 1 calc R U . . .
C32_3 C 0.12777(15) 0.25441(16) 0.9531(3) 0.0446(5) Uani 1 1 d . . . . .
H32_3 H 0.081455 0.255624 1.000226 0.054 Uiso 1 1 calc R U . . .
C33_3 C 0.13026(16) 0.2521(2) 0.8075(3) 0.0548(8) Uani 1 1 d . . . . .
H33_3 H 0.085467 0.251150 0.755283 0.066 Uiso 1 1 calc R U . . .
C34_3 C 0.19775(14) 0.25131(17) 0.7379(3) 0.0443(6) Uani 1 1 d . . . . .
H34_3 H 0.199012 0.250829 0.638340 0.053 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_1 C4_2 2.059(2) . ?
Pd_1 P1_3 2.2328(6) . ?
Pd_1 P2_3 2.3041(7) . ?
Pd_1 Cl_4 2.3655(6) . ?
C1_11 Cl3_11 1.751(3) . ?
C1_11 Cl2_11 1.762(3) . ?
C1_11 Cl1_11 1.767(3) . ?
C1_11 H1_11 1.0000 . ?
O5_2 C9_2 1.208(3) . ?
O6_2 C9_2 1.350(3) . ?
O6_2 C10_2 1.444(3) . ?
C9_2 C3_2 1.486(3) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C2_2 C3_2 1.509(3) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 C4_2 1.344(3) . ?
C4_2 C11_2 1.473(3) . ?
C11_2 O7_2 1.216(3) . ?
C11_2 O8_2 1.354(2) . ?
C12_2 O8_2 1.448(3) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
P1_3 C17_3 1.810(2) . ?
P1_3 C11_3 1.816(2) . ?
P1_3 C1_3 1.838(2) . ?
C1_3 C6_3 1.533(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C11_3 C12_3 1.393(3) . ?
C11_3 C16_3 1.394(3) . ?
C12_3 C13_3 1.392(3) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.387(4) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.398(4) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.394(3) . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.398(3) . ?
C17_3 C22_3 1.405(3) . ?
C18_3 C19_3 1.388(3) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.399(5) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.372(5) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.402(4) . ?
C21_3 H21_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
P2_3 C23_3 1.802(2) . ?
P2_3 C29_3 1.824(2) . ?
P2_3 C6_3 1.832(2) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C23_3 C24_3 1.383(4) . ?
C23_3 C28_3 1.391(4) . ?
C24_3 C25_3 1.404(4) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.376(6) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.375(5) . ?
C26_3 H26_3 0.9500 . ?
C27_3 C28_3 1.384(4) . ?
C27_3 H27_3 0.9500 . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.392(3) . ?
C29_3 C34_3 1.393(3) . ?
C30_3 C31_3 1.398(3) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.390(4) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.390(4) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.388(4) . ?
C33_3 H33_3 0.9500 . ?
C34_3 H34_3 0.9500 . ?

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
C4_2 Pd_1 P1_3 92.78(6) . . ?
C4_2 Pd_1 P2_3 176.77(6) . . ?
P1_3 Pd_1 P2_3 85.36(2) . . ?
C4_2 Pd_1 Cl_4 88.55(6) . . ?
P1_3 Pd_1 Cl_4 178.67(2) . . ?
P2_3 Pd_1 Cl_4 93.32(2) . . ?
Cl3_11 C1_11 Cl2_11 111.03(15) . . ?
Cl3_11 C1_11 Cl1_11 109.83(16) . . ?
Cl2_11 C1_11 Cl1_11 110.16(15) . . ?
Cl3_11 C1_11 H1_11 108.6 . . ?
Cl2_11 C1_11 H1_11 108.6 . . ?
Cl1_11 C1_11 H1_11 108.6 . . ?
C9_2 O6_2 C10_2 115.0(2) . . ?
O5_2 C9_2 O6_2 122.7(2) . . ?
O5_2 C9_2 C3_2 126.0(2) . . ?
O6_2 C9_2 C3_2 111.24(18) . . ?
O6_2 C10_2 H10A_2 109.5 . . ?
O6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 C3_2 C9_2 119.14(18) . . ?
C4_2 C3_2 C2_2 121.62(19) . . ?
C9_2 C3_2 C2_2 119.01(18) . . ?
C3_2 C4_2 C11_2 125.41(19) . . ?
C3_2 C4_2 Pd_1 120.67(15) . . ?
C11_2 C4_2 Pd_1 112.74(14) . . ?
O7_2 C11_2 O8_2 121.98(19) . . ?
O7_2 C11_2 C4_2 125.25(18) . . ?
O8_2 C11_2 C4_2 112.24(17) . . ?
O8_2 C12_2 H12A_2 109.5 . . ?
O8_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O8_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 O8_2 C12_2 115.35(17) . . ?
C17_3 P1_3 C11_3 106.62(9) . . ?
C17_3 P1_3 C1_3 106.36(10) . . ?
C11_3 P1_3 C1_3 102.39(10) . . ?
C17_3 P1_3 Pd_1 119.18(7) . . ?
C11_3 P1_3 Pd_1 112.52(7) . . ?
C1_3 P1_3 Pd_1 108.32(7) . . ?
C6_3 C1_3 P1_3 108.38(14) . . ?
C6_3 C1_3 H1A_3 110.0 . . ?
P1_3 C1_3 H1A_3 110.0 . . ?
C6_3 C1_3 H1B_3 110.0 . . ?
P1_3 C1_3 H1B_3 110.0 . . ?
H1A_3 C1_3 H1B_3 108.4 . . ?
C12_3 C11_3 C16_3 119.92(19) . . ?
C12_3 C11_3 P1_3 120.62(17) . . ?
C16_3 C11_3 P1_3 119.32(14) . . ?
C13_3 C12_3 C11_3 120.4(2) . . ?
C13_3 C12_3 H12_3 119.8 . . ?
C11_3 C12_3 H12_3 119.8 . . ?
C14_3 C13_3 C12_3 119.7(2) . . ?
C14_3 C13_3 H13_3 120.2 . . ?
C12_3 C13_3 H13_3 120.2 . . ?
C13_3 C14_3 C15_3 120.3(2) . . ?
C13_3 C14_3 H14_3 119.8 . . ?
C15_3 C14_3 H14_3 119.8 . . ?
C16_3 C15_3 C14_3 119.8(2) . . ?
C16_3 C15_3 H15_3 120.1 . . ?
C14_3 C15_3 H15_3 120.1 . . ?
C11_3 C16_3 C15_3 119.85(19) . . ?
C11_3 C16_3 H16_3 120.1 . . ?
C15_3 C16_3 H16_3 120.1 . . ?
C18_3 C17_3 C22_3 120.0(2) . . ?
C18_3 C17_3 P1_3 119.09(17) . . ?
C22_3 C17_3 P1_3 120.88(18) . . ?
C19_3 C18_3 C17_3 119.9(2) . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C18_3 C19_3 C20_3 119.9(3) . . ?
C18_3 C19_3 H19_3 120.1 . . ?
C20_3 C19_3 H19_3 120.1 . . ?
C21_3 C20_3 C19_3 120.6(2) . . ?
C21_3 C20_3 H20_3 119.7 . . ?
C19_3 C20_3 H20_3 119.7 . . ?
C20_3 C21_3 C22_3 120.4(3) . . ?
C20_3 C21_3 H21_3 119.8 . . ?
C22_3 C21_3 H21_3 119.8 . . ?
C21_3 C22_3 C17_3 119.2(3) . . ?
C21_3 C22_3 H22_3 120.4 . . ?
C17_3 C22_3 H22_3 120.4 . . ?
C23_3 P2_3 C29_3 105.65(10) . . ?
C23_3 P2_3 C6_3 107.33(11) . . ?
C29_3 P2_3 C6_3 105.52(10) . . ?
C23_3 P2_3 Pd_1 119.90(8) . . ?
C29_3 P2_3 Pd_1 111.11(7) . . ?
C6_3 P2_3 Pd_1 106.44(7) . . ?
C1_3 C6_3 P2_3 106.61(14) . . ?
C1_3 C6_3 H6A_3 110.4 . . ?
P2_3 C6_3 H6A_3 110.4 . . ?
C1_3 C6_3 H6B_3 110.4 . . ?
P2_3 C6_3 H6B_3 110.4 . . ?
H6A_3 C6_3 H6B_3 108.6 . . ?
C24_3 C23_3 C28_3 118.8(2) . . ?
C24_3 C23_3 P2_3 120.3(2) . . ?
C28_3 C23_3 P2_3 120.8(2) . . ?
C23_3 C24_3 C25_3 119.9(3) . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C26_3 C25_3 C24_3 120.1(3) . . ?
C26_3 C25_3 H25_3 119.9 . . ?
C24_3 C25_3 H25_3 119.9 . . ?
C27_3 C26_3 C25_3 120.2(3) . . ?
C27_3 C26_3 H26_3 119.9 . . ?
C25_3 C26_3 H26_3 119.9 . . ?
C26_3 C27_3 C28_3 119.8(3) . . ?
C26_3 C27_3 H27_3 120.1 . . ?
C28_3 C27_3 H27_3 120.1 . . ?
C27_3 C28_3 C23_3 121.1(3) . . ?
C27_3 C28_3 H28_3 119.5 . . ?
C23_3 C28_3 H28_3 119.5 . . ?
C30_3 C29_3 C34_3 119.7(2) . . ?
C30_3 C29_3 P2_3 122.38(18) . . ?
C34_3 C29_3 P2_3 117.87(17) . . ?
C29_3 C30_3 C31_3 120.0(2) . . ?
C29_3 C30_3 H30_3 120.0 . . ?
C31_3 C30_3 H30_3 120.0 . . ?
C32_3 C31_3 C30_3 120.1(2) . . ?
C32_3 C31_3 H31_3 120.0 . . ?
C30_3 C31_3 H31_3 120.0 . . ?
C33_3 C32_3 C31_3 119.7(2) . . ?
C33_3 C32_3 H32_3 120.2 . . ?
C31_3 C32_3 H32_3 120.2 . . ?
C34_3 C33_3 C32_3 120.4(3) . . ?
C34_3 C33_3 H33_3 119.8 . . ?
C32_3 C33_3 H33_3 119.8 . . ?
C33_3 C34_3 C29_3 120.1(3) . . ?
C33_3 C34_3 H34_3 120.0 . . ?
C29_3 C34_3 H34_3 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10_2 O6_2 C9_2 O5_2 1.8(3) . . . . ?
C10_2 O6_2 C9_2 C3_2 -176.9(2) . . . . ?
O5_2 C9_2 C3_2 C4_2 -17.9(3) . . . . ?
O6_2 C9_2 C3_2 C4_2 160.73(19) . . . . ?
O5_2 C9_2 C3_2 C2_2 167.5(2) . . . . ?
O6_2 C9_2 C3_2 C2_2 -13.9(3) . . . . ?
C9_2 C3_2 C4_2 C11_2 1.6(3) . . . . ?
C2_2 C3_2 C4_2 C11_2 176.0(2) . . . . ?
C9_2 C3_2 C4_2 Pd_1 -165.12(14) . . . . ?
C2_2 C3_2 C4_2 Pd_1 9.3(3) . . . . ?
C3_2 C4_2 C11_2 O7_2 -92.8(3) . . . . ?
Pd_1 C4_2 C11_2 O7_2 74.8(2) . . . . ?
C3_2 C4_2 C11_2 O8_2 95.5(2) . . . . ?
Pd_1 C4_2 C11_2 O8_2 -96.93(17) . . . . ?
O7_2 C11_2 O8_2 C12_2 -1.0(3) . . . . ?
C4_2 C11_2 O8_2 C12_2 171.09(18) . . . . ?
C17_3 P1_3 C1_3 C6_3 169.61(14) . . . . ?
C11_3 P1_3 C1_3 C6_3 -78.69(16) . . . . ?
Pd_1 P1_3 C1_3 C6_3 40.37(16) . . . . ?
C17_3 P1_3 C11_3 C12_3 38.3(2) . . . . ?
C1_3 P1_3 C11_3 C12_3 -73.2(2) . . . . ?
Pd_1 P1_3 C11_3 C12_3 170.69(18) . . . . ?
C17_3 P1_3 C11_3 C16_3 -146.12(18) . . . . ?
C1_3 P1_3 C11_3 C16_3 102.37(19) . . . . ?
Pd_1 P1_3 C11_3 C16_3 -13.7(2) . . . . ?
C16_3 C11_3 C12_3 C13_3 -0.1(4) . . . . ?
P1_3 C11_3 C12_3 C13_3 175.5(2) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.5(5) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.2(5) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.8(4) . . . . ?
C12_3 C11_3 C16_3 C15_3 1.1(4) . . . . ?
P1_3 C11_3 C16_3 C15_3 -174.59(18) . . . . ?
C14_3 C15_3 C16_3 C11_3 -1.4(4) . . . . ?
C11_3 P1_3 C17_3 C18_3 51.5(2) . . . . ?
C1_3 P1_3 C17_3 C18_3 160.24(17) . . . . ?
Pd_1 P1_3 C17_3 C18_3 -77.14(19) . . . . ?
C11_3 P1_3 C17_3 C22_3 -130.1(2) . . . . ?
C1_3 P1_3 C17_3 C22_3 -21.4(2) . . . . ?
Pd_1 P1_3 C17_3 C22_3 101.2(2) . . . . ?
C22_3 C17_3 C18_3 C19_3 -1.0(3) . . . . ?
P1_3 C17_3 C18_3 C19_3 177.40(19) . . . . ?
C17_3 C18_3 C19_3 C20_3 -0.4(4) . . . . ?
C18_3 C19_3 C20_3 C21_3 1.5(4) . . . . ?
C19_3 C20_3 C21_3 C22_3 -1.2(5) . . . . ?
C20_3 C21_3 C22_3 C17_3 -0.2(4) . . . . ?
C18_3 C17_3 C22_3 C21_3 1.3(4) . . . . ?
P1_3 C17_3 C22_3 C21_3 -177.1(2) . . . . ?
P1_3 C1_3 C6_3 P2_3 -53.85(17) . . . . ?
C23_3 P2_3 C6_3 C1_3 173.99(14) . . . . ?
C29_3 P2_3 C6_3 C1_3 -73.69(16) . . . . ?
Pd_1 P2_3 C6_3 C1_3 44.46(15) . . . . ?
C29_3 P2_3 C23_3 C24_3 -163.9(2) . . . . ?
C6_3 P2_3 C23_3 C24_3 -51.7(3) . . . . ?
Pd_1 P2_3 C23_3 C24_3 69.7(2) . . . . ?
C29_3 P2_3 C23_3 C28_3 17.7(3) . . . . ?
C6_3 P2_3 C23_3 C28_3 129.9(2) . . . . ?
Pd_1 P2_3 C23_3 C28_3 -108.6(2) . . . . ?
C28_3 C23_3 C24_3 C25_3 -2.3(5) . . . . ?
P2_3 C23_3 C24_3 C25_3 179.3(3) . . . . ?
C23_3 C24_3 C25_3 C26_3 1.4(6) . . . . ?
C24_3 C25_3 C26_3 C27_3 1.0(6) . . . . ?
C25_3 C26_3 C27_3 C28_3 -2.5(7) . . . . ?
C26_3 C27_3 C28_3 C23_3 1.6(6) . . . . ?
C24_3 C23_3 C28_3 C27_3 0.8(5) . . . . ?
P2_3 C23_3 C28_3 C27_3 179.2(3) . . . . ?
C23_3 P2_3 C29_3 C30_3 81.0(2) . . . . ?
C6_3 P2_3 C29_3 C30_3 -32.5(2) . . . . ?
Pd_1 P2_3 C29_3 C30_3 -147.51(17) . . . . ?
C23_3 P2_3 C29_3 C34_3 -98.2(2) . . . . ?
C6_3 P2_3 C29_3 C34_3 148.3(2) . . . . ?
Pd_1 P2_3 C29_3 C34_3 33.4(2) . . . . ?
C34_3 C29_3 C30_3 C31_3 -0.2(4) . . . . ?
P2_3 C29_3 C30_3 C31_3 -179.33(16) . . . . ?
C29_3 C30_3 C31_3 C32_3 0.8(4) . . . . ?
C30_3 C31_3 C32_3 C33_3 -0.2(5) . . . . ?
C31_3 C32_3 C33_3 C34_3 -0.9(6) . . . . ?
C32_3 C33_3 C34_3 C29_3 1.5(6) . . . . ?
C30_3 C29_3 C34_3 C33_3 -1.0(4) . . . . ?
P2_3 C29_3 C34_3 C33_3 178.2(3) . . . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_DA10
_database_code_depnum_ccdc_archive 'CCDC 2343668'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 Cl N2 O8 Pd'
_chemical_formula_sum            'C27 H27 Cl N2 O8 Pd'
_chemical_formula_weight         649.35

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'
O O 0.0077 0.0045 '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'
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                   10.366(2)
_cell_length_b                   11.949(2)
_cell_length_c                   12.605(3)
_cell_angle_alpha                82.50(3)
_cell_angle_beta                 68.40(3)
_cell_angle_gamma                67.68(3)
_cell_volume                     1342.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2112
_cell_measurement_theta_min      1.516
_cell_measurement_theta_max      31.091

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             660
_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    0.579
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.989
_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            63021
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11655
_reflns_number_gt                11366
_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-2018/3 (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 and 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)+(0.0367P)²+0.9306P] 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       0.091(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11655
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_1 Pd 0.12744(2) 0.16444(2) 0.35135(2) 0.01559(4) Uani 1 1 d . . . . .
O5_2 O 0.22886(14) 0.25012(11) -0.05723(9) 0.0291(2) Uani 1 1 d . . . . .
O6_2 O 0.18996(16) 0.43943(11) -0.01216(10) 0.0319(2) Uani 1 1 d . . . . .
C9_2 C 0.20780(16) 0.32301(12) 0.01170(11) 0.0227(2) Uani 1 1 d . . . . .
C10_2 C 0.2066(3) 0.4728(2) -0.12951(16) 0.0494(6) Uani 1 1 d . . . . .
H10A_2 H 0.308269 0.428130 -0.178944 0.074 Uiso 1 1 calc R U . . .
H10B_2 H 0.186648 0.559910 -0.137877 0.074 Uiso 1 1 calc R U . . .
H10C_2 H 0.136068 0.453138 -0.151300 0.074 Uiso 1 1 calc R U . . .
C1_2 C 0.18609(17) 0.43441(12) 0.27318(12) 0.0232(2) Uani 1 1 d . . . . .
C2_2 C 0.26097(15) 0.36349(11) 0.18033(11) 0.0204(2) Uani 1 1 d . . . . .
C3_2 C 0.19895(14) 0.29635(11) 0.13333(10) 0.01829(18) Uani 1 1 d . . . . .
C4_2 C 0.14671(14) 0.20985(11) 0.19019(10) 0.01841(19) Uani 1 1 d . . . . .
C5_2 C 0.2591(2) 0.49736(14) 0.31521(14) 0.0287(3) Uani 1 1 d . . . . .
C6_2 C 0.4001(4) 0.4823(2) 0.4281(3) 0.0594(8) Uani 1 1 d . . . . .
H6A_2 H 0.483937 0.493922 0.365062 0.089 Uiso 1 1 calc R U . . .
H6B_2 H 0.436819 0.429405 0.485144 0.089 Uiso 1 1 calc R U . . .
H6C_2 H 0.329669 0.560812 0.463422 0.089 Uiso 1 1 calc R U . . .
C7_2 C 0.41864(17) 0.35285(14) 0.11196(13) 0.0267(2) Uani 1 1 d . . . . .
C8_2 C 0.6139(2) 0.2757(2) -0.06517(17) 0.0399(4) Uani 1 1 d . . . . .
H8A_2 H 0.645773 0.336865 -0.048570 0.060 Uiso 1 1 calc R U . . .
H8B_2 H 0.605475 0.289720 -0.141097 0.060 Uiso 1 1 calc R U . . .
H8C_2 H 0.687326 0.195000 -0.063127 0.060 Uiso 1 1 calc R U . . .
C11_2 C 0.09160(18) 0.14460(14) 0.13326(12) 0.0262(2) Uani 1 1 d . . . . .
C12_2 C -0.0885(3) 0.1636(3) 0.05575(19) 0.0607(8) Uani 1 1 d . . . . .
H12A_2 H -0.020038 0.140244 -0.022506 0.091 Uiso 1 1 calc R U . . .
H12B_2 H -0.185033 0.220780 0.054199 0.091 Uiso 1 1 calc R U . . .
H12C_2 H -0.101175 0.091524 0.098246 0.091 Uiso 1 1 calc R U . . .
O8_2 O -0.02857(15) 0.21984(14) 0.11046(11) 0.0354(3) Uani 1 1 d . . . . .
O7_2 O 0.14477(19) 0.03669(12) 0.11374(11) 0.0376(3) Uani 1 1 d . . . . .
O1_2 O 0.2469(2) 0.60136(12) 0.29665(13) 0.0412(3) Uani 1 1 d . . . . .
O4_2 O 0.47251(13) 0.28389(11) 0.01852(10) 0.0303(2) Uani 1 1 d . . . . .
O2_2 O 0.3262(2) 0.42731(12) 0.38502(14) 0.0432(3) Uani 1 1 d . . . . .
O3_2 O 0.48855(18) 0.39961(18) 0.13601(16) 0.0503(4) Uani 1 1 d . . . . .
C0_2 C 0.02407(18) 0.46627(14) 0.34153(13) 0.0290(3) Uani 1 1 d . . . . .
H0A_2 H -0.023358 0.440511 0.299820 0.043 Uiso 1 1 calc R U . . .
H0B_2 H -0.022951 0.553979 0.354379 0.043 Uiso 1 1 calc R U . . .
H0C_2 H 0.012487 0.425153 0.415141 0.043 Uiso 1 1 calc R U . . .
Cl_4 Cl -0.12381(4) 0.23019(4) 0.38177(3) 0.02855(7) Uani 1 1 d . . . . .
N1_3 N 0.34941(12) 0.11294(9) 0.32805(8) 0.01620(16) Uani 1 1 d . . . . .
C2_3 C 0.46940(14) 0.07135(11) 0.23477(10) 0.01920(19) Uani 1 1 d . . . . .
C3_3 C 0.60748(15) 0.07372(13) 0.22753(11) 0.0235(2) Uani 1 1 d . . . . .
H3_3 H 0.690643 0.047278 0.159179 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.62368(15) 0.11345(13) 0.31726(12) 0.0243(2) Uani 1 1 d . . . . .
H4_3 H 0.715091 0.119919 0.310043 0.029 Uiso 1 1 calc R U . . .
C4A_3 C 0.50168(14) 0.14464(12) 0.42084(11) 0.0201(2) Uani 1 1 d . . . . .
C5_3 C 0.51235(16) 0.17441(13) 0.52317(12) 0.0242(2) Uani 1 1 d . . . . .
H5_3 H 0.602424 0.179236 0.521585 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.39391(16) 0.19580(13) 0.62265(12) 0.0233(2) Uani 1 1 d . . . . .
H6_3 H 0.401627 0.216814 0.689624 0.028 Uiso 1 1 calc R U . . .
C6A_3 C 0.25801(14) 0.18697(11) 0.62739(10) 0.01938(19) Uani 1 1 d . . . . .
C7_3 C 0.13801(16) 0.19561(13) 0.73076(11) 0.0233(2) Uani 1 1 d . . . . .
H7_3 H 0.140725 0.215931 0.800106 0.028 Uiso 1 1 calc R U . . .
C8_3 C 0.01815(16) 0.17430(13) 0.72942(10) 0.0235(2) Uani 1 1 d . . . . .
H8_3 H -0.060973 0.176483 0.798990 0.028 Uiso 1 1 calc R U . . .
C9_3 C 0.01006(14) 0.14890(11) 0.62534(10) 0.01899(19) Uani 1 1 d . . . . .
N10_3 N 0.11852(12) 0.14685(9) 0.52612(8) 0.01682(16) Uani 1 1 d . . . . .
C10_3 C 0.24296(13) 0.16223(10) 0.52746(10) 0.01645(17) Uani 1 1 d . . . . .
C1A_3 C 0.36643(13) 0.14242(10) 0.42252(10) 0.01676(17) Uani 1 1 d . . . . .
C11_3 C 0.46131(16) 0.01786(12) 0.13811(11) 0.0240(2) Uani 1 1 d . . . . .
H11A_3 H 0.373961 -0.005961 0.164988 0.036 Uiso 1 1 calc R U . . .
H11B_3 H 0.551389 -0.053445 0.108154 0.036 Uiso 1 1 calc R U . . .
H11C_3 H 0.453268 0.077791 0.077607 0.036 Uiso 1 1 calc R U . . .
C12_3 C -0.12171(16) 0.12305(13) 0.62991(11) 0.0231(2) Uani 1 1 d . . . . .
H12A_3 H -0.205435 0.199369 0.635472 0.035 Uiso 1 1 calc R U . . .
H12B_3 H -0.148845 0.073572 0.696753 0.035 Uiso 1 1 calc R U . . .
H12C_3 H -0.097478 0.079228 0.560510 0.035 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_1 C4_2 1.9892(13) . ?
Pd_1 N1_3 2.0575(12) . ?
Pd_1 N10_3 2.1564(11) . ?
Pd_1 Cl_4 2.3100(8) . ?
O5_2 C9_2 1.2143(17) . ?
O6_2 C9_2 1.3403(18) . ?
O6_2 C10_2 1.445(2) . ?
C9_2 C3_2 1.5005(17) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_2 C2_2 1.3344(19) . ?
C1_2 C0_2 1.497(2) . ?
C1_2 C5_2 1.500(2) . ?
C2_2 C3_2 1.4847(18) . ?
C2_2 C7_2 1.505(2) . ?
C3_2 C4_2 1.3495(18) . ?
C4_2 C11_2 1.4951(18) . ?
C5_2 O1_2 1.2005(19) . ?
C5_2 O2_2 1.332(2) . ?
C6_2 O2_2 1.448(2) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 O3_2 1.201(2) . ?
C7_2 O4_2 1.341(2) . ?
C8_2 O4_2 1.432(2) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C11_2 O7_2 1.213(2) . ?
C11_2 O8_2 1.337(2) . ?
C12_2 O8_2 1.437(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C0_2 H0A_2 0.9800 . ?
C0_2 H0B_2 0.9800 . ?
C0_2 H0C_2 0.9800 . ?
N1_3 C2_3 1.3351(17) . ?
N1_3 C1A_3 1.3729(15) . ?
C2_3 C3_3 1.4114(19) . ?
C2_3 C11_3 1.4897(18) . ?
C3_3 C4_3 1.369(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C4A_3 1.413(2) . ?
C4_3 H4_3 0.9500 . ?
C4A_3 C1A_3 1.4046(17) . ?
C4A_3 C5_3 1.4342(18) . ?
C5_3 C6_3 1.363(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C6A_3 1.4313(19) . ?
C6_3 H6_3 0.9500 . ?
C6A_3 C10_3 1.4054(16) . ?
C6A_3 C7_3 1.414(2) . ?
C7_3 C8_3 1.366(2) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.4229(18) . ?
C8_3 H8_3 0.9500 . ?
C9_3 N10_3 1.3343(17) . ?
C9_3 C12_3 1.4907(19) . ?
N10_3 C10_3 1.3766(16) . ?
C10_3 C1A_3 1.4314(18) . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 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
C4_2 Pd_1 N1_3 96.32(6) . . ?
C4_2 Pd_1 N10_3 168.27(5) . . ?
N1_3 Pd_1 N10_3 79.42(5) . . ?
C4_2 Pd_1 Cl_4 84.44(5) . . ?
N1_3 Pd_1 Cl_4 177.37(3) . . ?
N10_3 Pd_1 Cl_4 99.35(5) . . ?
C9_2 O6_2 C10_2 115.34(14) . . ?
O5_2 C9_2 O6_2 123.68(12) . . ?
O5_2 C9_2 C3_2 125.43(13) . . ?
O6_2 C9_2 C3_2 110.88(12) . . ?
O6_2 C10_2 H10A_2 109.5 . . ?
O6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_2 C1_2 C0_2 125.67(13) . . ?
C2_2 C1_2 C5_2 121.30(14) . . ?
C0_2 C1_2 C5_2 112.93(13) . . ?
C1_2 C2_2 C3_2 125.14(13) . . ?
C1_2 C2_2 C7_2 119.40(13) . . ?
C3_2 C2_2 C7_2 115.39(12) . . ?
C4_2 C3_2 C2_2 124.11(11) . . ?
C4_2 C3_2 C9_2 120.01(11) . . ?
C2_2 C3_2 C9_2 115.72(11) . . ?
C3_2 C4_2 C11_2 119.77(11) . . ?
C3_2 C4_2 Pd_1 124.81(9) . . ?
C11_2 C4_2 Pd_1 115.36(9) . . ?
O1_2 C5_2 O2_2 124.18(15) . . ?
O1_2 C5_2 C1_2 124.05(15) . . ?
O2_2 C5_2 C1_2 111.44(13) . . ?
O2_2 C6_2 H6A_2 109.5 . . ?
O2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
O2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
O3_2 C7_2 O4_2 123.60(16) . . ?
O3_2 C7_2 C2_2 125.47(16) . . ?
O4_2 C7_2 C2_2 110.92(13) . . ?
O4_2 C8_2 H8A_2 109.5 . . ?
O4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
O4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
O7_2 C11_2 O8_2 123.84(14) . . ?
O7_2 C11_2 C4_2 124.83(14) . . ?
O8_2 C11_2 C4_2 111.27(13) . . ?
O8_2 C12_2 H12A_2 109.5 . . ?
O8_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O8_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 O8_2 C12_2 114.59(19) . . ?
C7_2 O4_2 C8_2 119.24(15) . . ?
C5_2 O2_2 C6_2 114.33(15) . . ?
C1_2 C0_2 H0A_2 109.5 . . ?
C1_2 C0_2 H0B_2 109.5 . . ?
H0A_2 C0_2 H0B_2 109.5 . . ?
C1_2 C0_2 H0C_2 109.5 . . ?
H0A_2 C0_2 H0C_2 109.5 . . ?
H0B_2 C0_2 H0C_2 109.5 . . ?
C2_3 N1_3 C1A_3 118.87(11) . . ?
C2_3 N1_3 Pd_1 130.14(9) . . ?
C1A_3 N1_3 Pd_1 110.44(8) . . ?
N1_3 C2_3 C3_3 120.52(11) . . ?
N1_3 C2_3 C11_3 120.69(12) . . ?
C3_3 C2_3 C11_3 118.75(12) . . ?
C4_3 C3_3 C2_3 121.15(12) . . ?
C4_3 C3_3 H3_3 119.4 . . ?
C2_3 C3_3 H3_3 119.4 . . ?
C3_3 C4_3 C4A_3 118.65(12) . . ?
C3_3 C4_3 H4_3 120.7 . . ?
C4A_3 C4_3 H4_3 120.7 . . ?
C1A_3 C4A_3 C4_3 117.55(12) . . ?
C1A_3 C4A_3 C5_3 119.63(12) . . ?
C4_3 C4A_3 C5_3 122.80(12) . . ?
C6_3 C5_3 C4A_3 120.32(12) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C4A_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C6A_3 120.76(12) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C6A_3 C6_3 H6_3 119.6 . . ?
C10_3 C6A_3 C7_3 117.23(12) . . ?
C10_3 C6A_3 C6_3 119.97(12) . . ?
C7_3 C6A_3 C6_3 122.71(11) . . ?
C8_3 C7_3 C6A_3 119.02(11) . . ?
C8_3 C7_3 H7_3 120.5 . . ?
C6A_3 C7_3 H7_3 120.5 . . ?
C7_3 C8_3 C9_3 120.96(12) . . ?
C7_3 C8_3 H8_3 119.5 . . ?
C9_3 C8_3 H8_3 119.5 . . ?
N10_3 C9_3 C8_3 120.88(12) . . ?
N10_3 C9_3 C12_3 120.73(11) . . ?
C8_3 C9_3 C12_3 118.39(12) . . ?
C9_3 N10_3 C10_3 118.42(10) . . ?
C9_3 N10_3 Pd_1 132.97(9) . . ?
C10_3 N10_3 Pd_1 107.00(8) . . ?
N10_3 C10_3 C6A_3 123.31(11) . . ?
N10_3 C10_3 C1A_3 117.38(10) . . ?
C6A_3 C10_3 C1A_3 119.12(11) . . ?
N1_3 C1A_3 C4A_3 122.54(11) . . ?
N1_3 C1A_3 C10_3 117.25(11) . . ?
C4A_3 C1A_3 C10_3 120.04(11) . . ?
C2_3 C11_3 H11A_3 109.5 . . ?
C2_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C2_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C9_3 C12_3 H12A_3 109.5 . . ?
C9_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C9_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?

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
C10_2 O6_2 C9_2 O5_2 -3.7(2) . . . . ?
C10_2 O6_2 C9_2 C3_2 176.00(16) . . . . ?
C0_2 C1_2 C2_2 C3_2 -4.7(2) . . . . ?
C5_2 C1_2 C2_2 C3_2 179.11(12) . . . . ?
C0_2 C1_2 C2_2 C7_2 172.06(13) . . . . ?
C5_2 C1_2 C2_2 C7_2 -4.09(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 -61.70(19) . . . . ?
C7_2 C2_2 C3_2 C4_2 121.39(14) . . . . ?
C1_2 C2_2 C3_2 C9_2 122.98(14) . . . . ?
C7_2 C2_2 C3_2 C9_2 -53.93(15) . . . . ?
O5_2 C9_2 C3_2 C4_2 -30.7(2) . . . . ?
O6_2 C9_2 C3_2 C4_2 149.63(13) . . . . ?
O5_2 C9_2 C3_2 C2_2 144.84(15) . . . . ?
O6_2 C9_2 C3_2 C2_2 -34.85(16) . . . . ?
C2_2 C3_2 C4_2 C11_2 -177.80(12) . . . . ?
C9_2 C3_2 C4_2 C11_2 -2.67(19) . . . . ?
C2_2 C3_2 C4_2 Pd_1 5.11(18) . . . . ?
C9_2 C3_2 C4_2 Pd_1 -179.76(9) . . . . ?
C2_2 C1_2 C5_2 O1_2 99.2(2) . . . . ?
C0_2 C1_2 C5_2 O1_2 -77.4(2) . . . . ?
C2_2 C1_2 C5_2 O2_2 -87.22(19) . . . . ?
C0_2 C1_2 C5_2 O2_2 96.17(18) . . . . ?
C1_2 C2_2 C7_2 O3_2 3.4(2) . . . . ?
C3_2 C2_2 C7_2 O3_2 -179.55(18) . . . . ?
C1_2 C2_2 C7_2 O4_2 -176.28(13) . . . . ?
C3_2 C2_2 C7_2 O4_2 0.82(17) . . . . ?
C3_2 C4_2 C11_2 O7_2 118.14(17) . . . . ?
Pd_1 C4_2 C11_2 O7_2 -64.50(19) . . . . ?
C3_2 C4_2 C11_2 O8_2 -64.43(17) . . . . ?
Pd_1 C4_2 C11_2 O8_2 112.94(12) . . . . ?
O7_2 C11_2 O8_2 C12_2 -2.4(2) . . . . ?
C4_2 C11_2 O8_2 C12_2 -179.88(15) . . . . ?
O3_2 C7_2 O4_2 C8_2 -7.7(3) . . . . ?
C2_2 C7_2 O4_2 C8_2 171.95(14) . . . . ?
O1_2 C5_2 O2_2 C6_2 -6.9(3) . . . . ?
C1_2 C5_2 O2_2 C6_2 179.5(2) . . . . ?
C1A_3 N1_3 C2_3 C3_3 -8.87(17) . . . . ?
Pd_1 N1_3 C2_3 C3_3 161.79(10) . . . . ?
C1A_3 N1_3 C2_3 C11_3 169.07(11) . . . . ?
Pd_1 N1_3 C2_3 C11_3 -20.27(17) . . . . ?
N1_3 C2_3 C3_3 C4_3 2.9(2) . . . . ?
C11_3 C2_3 C3_3 C4_3 -175.06(13) . . . . ?
C2_3 C3_3 C4_3 C4A_3 4.2(2) . . . . ?
C3_3 C4_3 C4A_3 C1A_3 -5.1(2) . . . . ?
C3_3 C4_3 C4A_3 C5_3 172.99(13) . . . . ?
C1A_3 C4A_3 C5_3 C6_3 2.6(2) . . . . ?
C4_3 C4A_3 C5_3 C6_3 -175.52(14) . . . . ?
C4A_3 C5_3 C6_3 C6A_3 1.1(2) . . . . ?
C5_3 C6_3 C6A_3 C10_3 -3.4(2) . . . . ?
C5_3 C6_3 C6A_3 C7_3 173.08(14) . . . . ?
C10_3 C6A_3 C7_3 C8_3 2.97(19) . . . . ?
C6_3 C6A_3 C7_3 C8_3 -173.56(13) . . . . ?
C6A_3 C7_3 C8_3 C9_3 -2.7(2) . . . . ?
C7_3 C8_3 C9_3 N10_3 -0.9(2) . . . . ?
C7_3 C8_3 C9_3 C12_3 178.33(13) . . . . ?
C8_3 C9_3 N10_3 C10_3 4.10(18) . . . . ?
C12_3 C9_3 N10_3 C10_3 -175.13(11) . . . . ?
C8_3 C9_3 N10_3 Pd_1 -159.31(10) . . . . ?
C12_3 C9_3 N10_3 Pd_1 21.47(18) . . . . ?
C9_3 N10_3 C10_3 C6A_3 -3.81(17) . . . . ?
Pd_1 N10_3 C10_3 C6A_3 163.56(10) . . . . ?
C9_3 N10_3 C10_3 C1A_3 171.21(11) . . . . ?
Pd_1 N10_3 C10_3 C1A_3 -21.42(12) . . . . ?
C7_3 C6A_3 C10_3 N10_3 0.25(18) . . . . ?
C6_3 C6A_3 C10_3 N10_3 176.88(12) . . . . ?
C7_3 C6A_3 C10_3 C1A_3 -174.69(11) . . . . ?
C6_3 C6A_3 C10_3 C1A_3 1.94(18) . . . . ?
C2_3 N1_3 C1A_3 C4A_3 7.93(17) . . . . ?
Pd_1 N1_3 C1A_3 C4A_3 -164.47(10) . . . . ?
C2_3 N1_3 C1A_3 C10_3 -167.27(11) . . . . ?
Pd_1 N1_3 C1A_3 C10_3 20.33(13) . . . . ?
C4_3 C4A_3 C1A_3 N1_3 -0.83(18) . . . . ?
C5_3 C4A_3 C1A_3 N1_3 -179.02(12) . . . . ?
C4_3 C4A_3 C1A_3 C10_3 174.25(12) . . . . ?
C5_3 C4A_3 C1A_3 C10_3 -3.95(18) . . . . ?
N10_3 C10_3 C1A_3 N1_3 1.78(16) . . . . ?
C6A_3 C10_3 C1A_3 N1_3 177.02(11) . . . . ?
N10_3 C10_3 C1A_3 C4A_3 -173.55(11) . . . . ?
C6A_3 C10_3 C1A_3 C4A_3 1.69(17) . . . . ?

_refine_diff_density_max         1.268
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_DA11
_database_code_depnum_ccdc_archive 'CCDC 2343669'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H38 N6 O4 P2 Pd, C H Cl3'
_chemical_formula_sum            'C28 H39 Cl3 N6 O4 P2 Pd'
_chemical_formula_weight         798.34

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'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 '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'
Cl Cl 0.1198 0.1216 '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                   10.743(2)
_cell_length_b                   12.747(3)
_cell_length_c                   13.560(3)
_cell_angle_alpha                80.40(3)
_cell_angle_beta                 66.95(3)
_cell_angle_gamma                86.12(3)
_cell_volume                     1684.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10935
_cell_measurement_theta_min      1.413
_cell_measurement_theta_max      31.113

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             816
_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    0.631
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.987
_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            79737
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.413
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14689
_reflns_number_gt                12953
_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-2018/3 (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. Anisotropic thermal motion modeling has been applied to all atoms with
occupancies greater than 50%. Geometric and thermal restrains (SAME, FLAT and
SIMU) have been used to model disordered fragments.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.7013P] 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         14689
_refine_ls_number_parameters     405
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.088
_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
C1_11 C 1.0082(2) 0.72541(17) 0.06237(16) 0.0312(4) Uani 1 1 d . . . . .
H1_11 H 0.997999 0.731677 0.137684 0.037 Uiso 1 1 calc R U . . .
Cl2_11 Cl 1.01935(9) 0.85455(5) -0.01235(5) 0.04855(17) Uani 1 1 d . . . . .
Cl1_11 Cl 1.15598(6) 0.65267(4) 0.00206(5) 0.03824(12) Uani 1 1 d . . . . .
Cl3_11 Cl 0.86509(7) 0.65882(6) 0.06915(5) 0.04163(13) Uani 1 1 d . . . . .
N1_4 N 0.89062(15) 0.82337(12) 0.28290(12) 0.0209(3) Uani 1 1 d . . . . .
P1_4 P 0.64636(4) 0.82154(3) 0.45583(3) 0.01356(7) Uani 1 1 d . . . . .
N2_4 N 0.89581(15) 0.85970(12) 0.45453(12) 0.0204(2) Uani 1 1 d . . . . .
C3_4 C 0.76489(17) 0.80929(14) 0.52444(13) 0.0197(3) Uani 1 1 d . . . . .
H3A_4 H 0.724688 0.842894 0.590860 0.024 Uiso 1 1 calc R U . . .
H3B_4 H 0.779702 0.733006 0.546570 0.024 Uiso 1 1 calc R U . . .
C2_4 C 0.75803(17) 0.77045(13) 0.33106(13) 0.0194(3) Uani 1 1 d . . . . .
H2A_4 H 0.770952 0.692907 0.348096 0.023 Uiso 1 1 calc R U . . .
H2B_4 H 0.714538 0.782072 0.277844 0.023 Uiso 1 1 calc R U . . .
C6_4 C 0.88074(18) 0.97337(13) 0.41886(15) 0.0217(3) Uani 1 1 d . . . . .
H6A_4 H 0.971810 1.005675 0.381657 0.026 Uiso 1 1 calc R U . . .
H6B_4 H 0.831891 1.008085 0.483642 0.026 Uiso 1 1 calc R U . . .
C4_4 C 0.87622(18) 0.93910(14) 0.25296(14) 0.0222(3) Uani 1 1 d . . . . .
H4A_4 H 0.967335 0.970067 0.210672 0.027 Uiso 1 1 calc R U . . .
H4B_4 H 0.824846 0.950770 0.205320 0.027 Uiso 1 1 calc R U . . .
N3_4 N 0.80796(15) 0.99589(11) 0.34541(13) 0.0208(3) Uani 1 1 d . . . . .
C5_4 C 0.66525(17) 0.96460(12) 0.40299(15) 0.0200(3) Uani 1 1 d . . . . .
H5A_4 H 0.617641 0.982673 0.352888 0.024 Uiso 1 1 calc R U . . .
H5B_4 H 0.622329 1.005474 0.463956 0.024 Uiso 1 1 calc R U . . .
C1_4 C 0.96109(17) 0.80693(14) 0.35817(15) 0.0220(3) Uani 1 1 d . . . . .
H1A_4 H 0.966358 0.729610 0.382092 0.026 Uiso 1 1 calc R U . . .
H1B_4 H 1.054772 0.833781 0.318770 0.026 Uiso 1 1 calc R U . . .
N1_3 N 0.05305(15) 0.50608(11) 0.71375(12) 0.0192(2) Uani 1 1 d . . . . .
P1_3 P 0.22216(4) 0.67945(3) 0.61517(3) 0.01334(7) Uani 1 1 d . . . . .
N2_3 N -0.00937(14) 0.64022(12) 0.58685(12) 0.0195(2) Uani 1 1 d . . . . .
C3_3 C 0.12580(16) 0.68758(14) 0.52728(13) 0.0184(3) Uani 1 1 d . . . . .
H3A_3 H 0.116486 0.763078 0.498592 0.022 Uiso 1 1 calc R U . . .
H3B_3 H 0.176206 0.649935 0.464927 0.022 Uiso 1 1 calc R U . . .
C2_3 C 0.19658(16) 0.53658(12) 0.67115(13) 0.0180(3) Uani 1 1 d . . . . .
H2A_3 H 0.249709 0.493985 0.613605 0.022 Uiso 1 1 calc R U . . .
H2B_3 H 0.230575 0.520109 0.730154 0.022 Uiso 1 1 calc R U . . .
C6_3 C -0.08827(16) 0.69598(14) 0.67903(14) 0.0206(3) Uani 1 1 d . . . . .
H6A_3 H -0.088748 0.773014 0.651884 0.025 Uiso 1 1 calc R U . . .
H6B_3 H -0.182987 0.670790 0.709448 0.025 Uiso 1 1 calc R U . . .
C4_3 C -0.02912(17) 0.56612(13) 0.80159(13) 0.0198(3) Uani 1 1 d . . . . .
H4A_3 H -0.121875 0.536609 0.835190 0.024 Uiso 1 1 calc R U . . .
H4B_3 H 0.009449 0.555195 0.857956 0.024 Uiso 1 1 calc R U . . .
N3_3 N -0.03731(14) 0.68102(11) 0.76672(11) 0.0185(2) Uani 1 1 d . . . . .
C5_3 C 0.09416(16) 0.73322(12) 0.73195(12) 0.0178(3) Uani 1 1 d . . . . .
H5A_3 H 0.124802 0.722313 0.792932 0.021 Uiso 1 1 calc R U . . .
H5B_3 H 0.084083 0.810685 0.711845 0.021 Uiso 1 1 calc R U . . .
C1_3 C -0.00113(18) 0.52676(14) 0.62799(15) 0.0219(3) Uani 1 1 d . . . . .
H1A_3 H 0.056930 0.490160 0.566769 0.026 Uiso 1 1 calc R U . . .
H1B_3 H -0.092740 0.495514 0.656656 0.026 Uiso 1 1 calc R U . . .
Pd_1 Pd 0.43352(2) 0.75336(2) 0.54020(2) 0.01247(4) Uani 1 1 d . . . . .
O5_2 O 0.59842(15) 0.57807(11) 0.81887(11) 0.0251(3) Uani 1 1 d . . . . .
O6_2 O 0.51269(17) 0.71207(13) 0.91320(12) 0.0314(3) Uani 1 1 d . . . . .
C9_2 C 0.53422(16) 0.65980(13) 0.82988(12) 0.0181(3) Uani 1 1 d . . . . .
C10_2 C 0.5750(3) 0.6641(2) 0.9872(2) 0.0444(6) Uani 1 1 d . . . . .
H10A_2 H 0.532683 0.595132 1.024364 0.067 Uiso 1 1 calc R U . . .
H10B_2 H 0.562706 0.710881 1.040808 0.067 Uiso 1 1 calc R U . . .
H10C_2 H 0.671865 0.653774 0.946499 0.067 Uiso 1 1 calc R U . . .
C2_2 C 0.40864(18) 0.82411(13) 0.77600(14) 0.0208(3) Uani 1 1 d . . . . .
H2A_2 H 0.357450 0.846033 0.729953 0.031 Uiso 1 1 calc R U . . .
H2B_2 H 0.478588 0.877039 0.760246 0.031 Uiso 1 1 calc R U . . .
H2C_2 H 0.347234 0.818465 0.852416 0.031 Uiso 1 1 calc R U . . .
C3_2 C 0.47417(15) 0.71777(12) 0.75353(12) 0.0157(2) Uani 1 1 d . . . . .
C4_2 C 0.48485(15) 0.67616(12) 0.66528(12) 0.0146(2) Uani 1 1 d . . . . .
C11_2 C 0.55010(16) 0.57096(12) 0.64553(13) 0.0175(3) Uani 1 1 d . . . . .
C12_2 C 0.5208(2) 0.38595(14) 0.69253(17) 0.0284(4) Uani 1 1 d . . . . .
H12A_2 H 0.542988 0.375848 0.617414 0.043 Uiso 1 1 calc R U . . .
H12B_2 H 0.453860 0.332890 0.741840 0.043 Uiso 1 1 calc R U . . .
H12C_2 H 0.602905 0.377575 0.708179 0.043 Uiso 1 1 calc R U . . .
O8_2 O 0.46623(13) 0.49068(9) 0.70740(10) 0.0199(2) Uani 1 1 d . . . . .
O7_2 O 0.66089(14) 0.55718(11) 0.57611(11) 0.0253(3) Uani 1 1 d . . . . .
CA_5 C 0.39142(16) 0.83553(12) 0.41398(13) 0.0170(2) Uani 0.676(6) 1 d D U P A
1
C0A_5 C 0.3639(7) 0.8801(4) 0.3390(5) 0.0189(11) Uani 0.676(6) 1 d D U P A 1
C6A_5 C 0.2739(4) 1.0265(2) 0.2396(2) 0.0211(7) Uani 0.676(6) 1 d DG . P A 1
H6A_5 H 0.260649 1.068618 0.294461 0.025 Uiso 0.676(6) 1 calc R U P A 1
C1A_5 C 0.3260(3) 0.9240(2) 0.24781(17) 0.0229(7) Uani 0.676(6) 1 d DG . P A 1
C2A_5 C 0.3453(4) 0.8624(2) 0.1675(2) 0.0497(14) Uani 0.676(6) 1 d DG . P A 1
H2A_5 H 0.380909 0.792369 0.173151 0.060 Uiso 0.676(6) 1 calc R U P A 1
C3A_5 C 0.3125(5) 0.9031(3) 0.0791(2) 0.0680(18) Uani 0.676(6) 1 d G U P A 1
H3A_5 H 0.325711 0.860983 0.024192 0.082 Uiso 0.676(6) 1 calc R U P A 1
C4A_5 C 0.2604(4) 1.0056(2) 0.07084(19) 0.0462(12) Uani 0.676(6) 1 d G . P A 1
H4A_5 H 0.237981 1.033414 0.010365 0.055 Uiso 0.676(6) 1 calc R U P A 1
C5A_5 C 0.2411(4) 1.06723(18) 0.1511(3) 0.0288(11) Uani 0.676(6) 1 d G . P A 1
H5A_5 H 0.205449 1.137233 0.145499 0.035 Uiso 0.676(6) 1 calc R U P A 1
CB_5 C 0.39142(16) 0.83553(12) 0.41398(13) 0.0170(2) Uani 0.324(6) 1 d D . P A
2
C0B_5 C 0.3725(15) 0.8811(10) 0.3375(10) 0.022(3) Uiso 0.324(6) 1 d D U P A 2
C6B_5 C 0.2558(7) 1.0188(5) 0.2534(4) 0.0186(17) Uiso 0.324(6) 1 d DG . P A 2
H6B_5 H 0.205912 1.039941 0.322237 0.022 Uiso 0.324(6) 1 calc R U P A 2
C1B_5 C 0.3496(6) 0.9366(4) 0.2438(3) 0.0131(13) Uiso 0.324(6) 1 d DG . P A 2
C2B_5 C 0.4226(5) 0.9057(4) 0.1432(4) 0.0348(15) Uiso 0.324(6) 1 d DG . P A 2
H2B_5 H 0.486705 0.849537 0.136621 0.042 Uiso 0.324(6) 1 calc R U P A 2
C3B_5 C 0.4017(6) 0.9571(5) 0.0521(3) 0.0462(19) Uiso 0.324(6) 1 d G U P A 2
H3B_5 H 0.451510 0.935986 -0.016706 0.055 Uiso 0.324(6) 1 calc R U P A 2
C4B_5 C 0.3078(6) 1.0393(4) 0.0617(4) 0.0345(16) Uiso 0.324(6) 1 d G . P A 2
H4B_5 H 0.293516 1.074414 -0.000564 0.041 Uiso 0.324(6) 1 calc R U P A 2
C5B_5 C 0.2349(6) 1.0702(4) 0.1624(5) 0.026(2) Uiso 0.324(6) 1 d G . P A 2
H5B_5 H 0.170716 1.126392 0.168907 0.031 Uiso 0.324(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_11 Cl1_11 1.757(2) . ?
C1_11 Cl2_11 1.768(2) . ?
C1_11 Cl3_11 1.769(3) . ?
C1_11 H1_11 1.0000 . ?
N1_4 C2_4 1.471(2) . ?
N1_4 C1_4 1.474(2) . ?
N1_4 C4_4 1.478(2) . ?
P1_4 C3_4 1.8343(17) . ?
P1_4 C5_4 1.8387(17) . ?
P1_4 C2_4 1.8433(17) . ?
P1_4 Pd_1 2.2762(9) . ?
N2_4 C6_4 1.468(2) . ?
N2_4 C1_4 1.471(2) . ?
N2_4 C3_4 1.471(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C6_4 N3_4 1.473(2) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C4_4 N3_4 1.464(2) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
N3_4 C5_4 1.470(2) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
N1_3 C1_3 1.472(2) . ?
N1_3 C2_3 1.473(2) . ?
N1_3 C4_3 1.474(2) . ?
P1_3 C5_3 1.8432(17) . ?
P1_3 C2_3 1.8471(17) . ?
P1_3 C3_3 1.8475(16) . ?
P1_3 Pd_1 2.2890(9) . ?
N2_3 C1_3 1.471(2) . ?
N2_3 C3_3 1.471(2) . ?
N2_3 C6_3 1.473(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C6_3 N3_3 1.473(2) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C4_3 N3_3 1.470(2) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
N3_3 C5_3 1.470(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
Pd_1 CB_5 2.0434(17) . ?
Pd_1 CA_5 2.0434(17) . ?
Pd_1 C4_2 2.0620(16) . ?
O5_2 C9_2 1.207(2) . ?
O6_2 C9_2 1.341(2) . ?
O6_2 C10_2 1.448(3) . ?
C9_2 C3_2 1.496(2) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C2_2 C3_2 1.505(2) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 C4_2 1.350(2) . ?
C4_2 C11_2 1.486(2) . ?
C11_2 O7_2 1.218(2) . ?
C11_2 O8_2 1.345(2) . ?
C12_2 O8_2 1.435(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
CA_5 C0A_5 1.211(3) . ?
C0A_5 C1A_5 1.463(3) . ?
C6A_5 C1A_5 1.3900 . ?
C6A_5 C5A_5 1.3900 . ?
C6A_5 H6A_5 0.9500 . ?
C1A_5 C2A_5 1.3900 . ?
C2A_5 C3A_5 1.3900 . ?
C2A_5 H2A_5 0.9500 . ?
C3A_5 C4A_5 1.3900 . ?
C3A_5 H3A_5 0.9500 . ?
C4A_5 C5A_5 1.3900 . ?
C4A_5 H4A_5 0.9500 . ?
C5A_5 H5A_5 0.9500 . ?
CB_5 C0B_5 1.184(6) . ?
C0B_5 C1B_5 1.448(5) . ?
C6B_5 C1B_5 1.3900 . ?
C6B_5 C5B_5 1.3900 . ?
C6B_5 H6B_5 0.9500 . ?
C1B_5 C2B_5 1.3900 . ?
C2B_5 C3B_5 1.3900 . ?
C2B_5 H2B_5 0.9500 . ?
C3B_5 C4B_5 1.3900 . ?
C3B_5 H3B_5 0.9500 . ?
C4B_5 C5B_5 1.3900 . ?
C4B_5 H4B_5 0.9500 . ?
C5B_5 H5B_5 0.9500 . ?

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
Cl1_11 C1_11 Cl2_11 110.22(12) . . ?
Cl1_11 C1_11 Cl3_11 110.19(12) . . ?
Cl2_11 C1_11 Cl3_11 110.00(12) . . ?
Cl1_11 C1_11 H1_11 108.8 . . ?
Cl2_11 C1_11 H1_11 108.8 . . ?
Cl3_11 C1_11 H1_11 108.8 . . ?
C2_4 N1_4 C1_4 111.60(14) . . ?
C2_4 N1_4 C4_4 111.06(14) . . ?
C1_4 N1_4 C4_4 108.19(14) . . ?
C3_4 P1_4 C5_4 98.87(8) . . ?
C3_4 P1_4 C2_4 98.11(8) . . ?
C5_4 P1_4 C2_4 98.49(8) . . ?
C3_4 P1_4 Pd_1 121.63(6) . . ?
C5_4 P1_4 Pd_1 118.21(6) . . ?
C2_4 P1_4 Pd_1 117.07(6) . . ?
C6_4 N2_4 C1_4 108.67(14) . . ?
C6_4 N2_4 C3_4 111.89(14) . . ?
C1_4 N2_4 C3_4 110.16(14) . . ?
N2_4 C3_4 P1_4 112.05(11) . . ?
N2_4 C3_4 H3A_4 109.2 . . ?
P1_4 C3_4 H3A_4 109.2 . . ?
N2_4 C3_4 H3B_4 109.2 . . ?
P1_4 C3_4 H3B_4 109.2 . . ?
H3A_4 C3_4 H3B_4 107.9 . . ?
N1_4 C2_4 P1_4 111.56(11) . . ?
N1_4 C2_4 H2A_4 109.3 . . ?
P1_4 C2_4 H2A_4 109.3 . . ?
N1_4 C2_4 H2B_4 109.3 . . ?
P1_4 C2_4 H2B_4 109.3 . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
N2_4 C6_4 N3_4 114.36(14) . . ?
N2_4 C6_4 H6A_4 108.7 . . ?
N3_4 C6_4 H6A_4 108.7 . . ?
N2_4 C6_4 H6B_4 108.7 . . ?
N3_4 C6_4 H6B_4 108.7 . . ?
H6A_4 C6_4 H6B_4 107.6 . . ?
N3_4 C4_4 N1_4 114.34(14) . . ?
N3_4 C4_4 H4A_4 108.7 . . ?
N1_4 C4_4 H4A_4 108.7 . . ?
N3_4 C4_4 H4B_4 108.7 . . ?
N1_4 C4_4 H4B_4 108.7 . . ?
H4A_4 C4_4 H4B_4 107.6 . . ?
C4_4 N3_4 C5_4 111.62(14) . . ?
C4_4 N3_4 C6_4 108.32(14) . . ?
C5_4 N3_4 C6_4 110.57(14) . . ?
N3_4 C5_4 P1_4 112.06(11) . . ?
N3_4 C5_4 H5A_4 109.2 . . ?
P1_4 C5_4 H5A_4 109.2 . . ?
N3_4 C5_4 H5B_4 109.2 . . ?
P1_4 C5_4 H5B_4 109.2 . . ?
H5A_4 C5_4 H5B_4 107.9 . . ?
N2_4 C1_4 N1_4 114.02(14) . . ?
N2_4 C1_4 H1A_4 108.7 . . ?
N1_4 C1_4 H1A_4 108.7 . . ?
N2_4 C1_4 H1B_4 108.7 . . ?
N1_4 C1_4 H1B_4 108.7 . . ?
H1A_4 C1_4 H1B_4 107.6 . . ?
C1_3 N1_3 C2_3 111.14(14) . . ?
C1_3 N1_3 C4_3 108.28(13) . . ?
C2_3 N1_3 C4_3 110.84(13) . . ?
C5_3 P1_3 C2_3 98.19(8) . . ?
C5_3 P1_3 C3_3 99.45(8) . . ?
C2_3 P1_3 C3_3 98.22(8) . . ?
C5_3 P1_3 Pd_1 118.01(6) . . ?
C2_3 P1_3 Pd_1 121.30(6) . . ?
C3_3 P1_3 Pd_1 117.37(6) . . ?
C1_3 N2_3 C3_3 111.52(14) . . ?
C1_3 N2_3 C6_3 108.73(14) . . ?
C3_3 N2_3 C6_3 110.73(14) . . ?
N2_3 C3_3 P1_3 111.47(11) . . ?
N2_3 C3_3 H3A_3 109.3 . . ?
P1_3 C3_3 H3A_3 109.3 . . ?
N2_3 C3_3 H3B_3 109.3 . . ?
P1_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
N1_3 C2_3 P1_3 112.07(11) . . ?
N1_3 C2_3 H2A_3 109.2 . . ?
P1_3 C2_3 H2A_3 109.2 . . ?
N1_3 C2_3 H2B_3 109.2 . . ?
P1_3 C2_3 H2B_3 109.2 . . ?
H2A_3 C2_3 H2B_3 107.9 . . ?
N3_3 C6_3 N2_3 114.45(13) . . ?
N3_3 C6_3 H6A_3 108.6 . . ?
N2_3 C6_3 H6A_3 108.6 . . ?
N3_3 C6_3 H6B_3 108.6 . . ?
N2_3 C6_3 H6B_3 108.6 . . ?
H6A_3 C6_3 H6B_3 107.6 . . ?
N3_3 C4_3 N1_3 114.44(13) . . ?
N3_3 C4_3 H4A_3 108.7 . . ?
N1_3 C4_3 H4A_3 108.7 . . ?
N3_3 C4_3 H4B_3 108.7 . . ?
N1_3 C4_3 H4B_3 108.7 . . ?
H4A_3 C4_3 H4B_3 107.6 . . ?
C4_3 N3_3 C5_3 111.62(13) . . ?
C4_3 N3_3 C6_3 108.06(14) . . ?
C5_3 N3_3 C6_3 111.56(13) . . ?
N3_3 C5_3 P1_3 111.15(11) . . ?
N3_3 C5_3 H5A_3 109.4 . . ?
P1_3 C5_3 H5A_3 109.4 . . ?
N3_3 C5_3 H5B_3 109.4 . . ?
P1_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N2_3 C1_3 N1_3 114.14(14) . . ?
N2_3 C1_3 H1A_3 108.7 . . ?
N1_3 C1_3 H1A_3 108.7 . . ?
N2_3 C1_3 H1B_3 108.7 . . ?
N1_3 C1_3 H1B_3 108.7 . . ?
H1A_3 C1_3 H1B_3 107.6 . . ?
CB_5 Pd_1 C4_2 176.81(6) . . ?
CA_5 Pd_1 C4_2 176.81(6) . . ?
CB_5 Pd_1 P1_4 87.63(5) . . ?
CA_5 Pd_1 P1_4 87.63(5) . . ?
C4_2 Pd_1 P1_4 89.39(5) . . ?
CB_5 Pd_1 P1_3 90.53(5) . . ?
CA_5 Pd_1 P1_3 90.53(5) . . ?
C4_2 Pd_1 P1_3 92.51(5) . . ?
P1_4 Pd_1 P1_3 176.191(13) . . ?
C9_2 O6_2 C10_2 114.74(16) . . ?
O5_2 C9_2 O6_2 122.46(15) . . ?
O5_2 C9_2 C3_2 125.98(14) . . ?
O6_2 C9_2 C3_2 111.52(14) . . ?
O6_2 C10_2 H10A_2 109.5 . . ?
O6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 C3_2 C9_2 119.74(14) . . ?
C4_2 C3_2 C2_2 122.18(14) . . ?
C9_2 C3_2 C2_2 118.03(13) . . ?
C3_2 C4_2 C11_2 120.81(14) . . ?
C3_2 C4_2 Pd_1 125.28(11) . . ?
C11_2 C4_2 Pd_1 113.64(10) . . ?
O7_2 C11_2 O8_2 123.11(15) . . ?
O7_2 C11_2 C4_2 125.12(15) . . ?
O8_2 C11_2 C4_2 111.49(13) . . ?
O8_2 C12_2 H12A_2 109.5 . . ?
O8_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O8_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 O8_2 C12_2 115.18(14) . . ?
C0A_5 CA_5 Pd_1 177.0(2) . . ?
CA_5 C0A_5 C1A_5 174.5(4) . . ?
C1A_5 C6A_5 C5A_5 120.0 . . ?
C1A_5 C6A_5 H6A_5 120.0 . . ?
C5A_5 C6A_5 H6A_5 120.0 . . ?
C6A_5 C1A_5 C2A_5 120.0 . . ?
C6A_5 C1A_5 C0A_5 121.1(3) . . ?
C2A_5 C1A_5 C0A_5 118.9(3) . . ?
C3A_5 C2A_5 C1A_5 120.0 . . ?
C3A_5 C2A_5 H2A_5 120.0 . . ?
C1A_5 C2A_5 H2A_5 120.0 . . ?
C4A_5 C3A_5 C2A_5 120.0 . . ?
C4A_5 C3A_5 H3A_5 120.0 . . ?
C2A_5 C3A_5 H3A_5 120.0 . . ?
C3A_5 C4A_5 C5A_5 120.0 . . ?
C3A_5 C4A_5 H4A_5 120.0 . . ?
C5A_5 C4A_5 H4A_5 120.0 . . ?
C4A_5 C5A_5 C6A_5 120.0 . . ?
C4A_5 C5A_5 H5A_5 120.0 . . ?
C6A_5 C5A_5 H5A_5 120.0 . . ?
C0B_5 CB_5 Pd_1 176.8(10) . . ?
CB_5 C0B_5 C1B_5 180(2) . . ?
C1B_5 C6B_5 C5B_5 120.0 . . ?
C1B_5 C6B_5 H6B_5 120.0 . . ?
C5B_5 C6B_5 H6B_5 120.0 . . ?
C6B_5 C1B_5 C2B_5 120.0 . . ?
C6B_5 C1B_5 C0B_5 121.2(8) . . ?
C2B_5 C1B_5 C0B_5 118.8(8) . . ?
C3B_5 C2B_5 C1B_5 120.0 . . ?
C3B_5 C2B_5 H2B_5 120.0 . . ?
C1B_5 C2B_5 H2B_5 120.0 . . ?
C4B_5 C3B_5 C2B_5 120.0 . . ?
C4B_5 C3B_5 H3B_5 120.0 . . ?
C2B_5 C3B_5 H3B_5 120.0 . . ?
C5B_5 C4B_5 C3B_5 120.0 . . ?
C5B_5 C4B_5 H4B_5 120.0 . . ?
C3B_5 C4B_5 H4B_5 120.0 . . ?
C4B_5 C5B_5 C6B_5 120.0 . . ?
C4B_5 C5B_5 H5B_5 120.0 . . ?
C6B_5 C5B_5 H5B_5 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_4 N2_4 C3_4 P1_4 58.91(16) . . . . ?
C1_4 N2_4 C3_4 P1_4 -62.10(16) . . . . ?
C5_4 P1_4 C3_4 N2_4 -48.54(14) . . . . ?
C2_4 P1_4 C3_4 N2_4 51.44(13) . . . . ?
Pd_1 P1_4 C3_4 N2_4 -179.69(9) . . . . ?
C1_4 N1_4 C2_4 P1_4 60.02(16) . . . . ?
C4_4 N1_4 C2_4 P1_4 -60.80(16) . . . . ?
C3_4 P1_4 C2_4 N1_4 -49.95(13) . . . . ?
C5_4 P1_4 C2_4 N1_4 50.34(14) . . . . ?
Pd_1 P1_4 C2_4 N1_4 178.16(10) . . . . ?
C1_4 N2_4 C6_4 N3_4 55.06(18) . . . . ?
C3_4 N2_4 C6_4 N3_4 -66.81(18) . . . . ?
C2_4 N1_4 C4_4 N3_4 67.23(19) . . . . ?
C1_4 N1_4 C4_4 N3_4 -55.57(19) . . . . ?
N1_4 C4_4 N3_4 C5_4 -66.59(19) . . . . ?
N1_4 C4_4 N3_4 C6_4 55.37(19) . . . . ?
N2_4 C6_4 N3_4 C4_4 -55.09(18) . . . . ?
N2_4 C6_4 N3_4 C5_4 67.51(18) . . . . ?
C4_4 N3_4 C5_4 P1_4 59.85(17) . . . . ?
C6_4 N3_4 C5_4 P1_4 -60.80(16) . . . . ?
C3_4 P1_4 C5_4 N3_4 49.92(14) . . . . ?
C2_4 P1_4 C5_4 N3_4 -49.73(14) . . . . ?
Pd_1 P1_4 C5_4 N3_4 -176.76(10) . . . . ?
C6_4 N2_4 C1_4 N1_4 -55.14(18) . . . . ?
C3_4 N2_4 C1_4 N1_4 67.77(18) . . . . ?
C2_4 N1_4 C1_4 N2_4 -67.33(18) . . . . ?
C4_4 N1_4 C1_4 N2_4 55.15(18) . . . . ?
C1_3 N2_3 C3_3 P1_3 -61.02(16) . . . . ?
C6_3 N2_3 C3_3 P1_3 60.20(16) . . . . ?
C5_3 P1_3 C3_3 N2_3 -49.64(13) . . . . ?
C2_3 P1_3 C3_3 N2_3 50.14(13) . . . . ?
Pd_1 P1_3 C3_3 N2_3 -178.12(9) . . . . ?
C1_3 N1_3 C2_3 P1_3 60.26(15) . . . . ?
C4_3 N1_3 C2_3 P1_3 -60.20(15) . . . . ?
C5_3 P1_3 C2_3 N1_3 50.79(13) . . . . ?
C3_3 P1_3 C2_3 N1_3 -50.07(13) . . . . ?
Pd_1 P1_3 C2_3 N1_3 -179.22(9) . . . . ?
C1_3 N2_3 C6_3 N3_3 54.78(18) . . . . ?
C3_3 N2_3 C6_3 N3_3 -68.07(18) . . . . ?
C1_3 N1_3 C4_3 N3_3 -55.79(18) . . . . ?
C2_3 N1_3 C4_3 N3_3 66.36(18) . . . . ?
N1_3 C4_3 N3_3 C5_3 -67.48(18) . . . . ?
N1_3 C4_3 N3_3 C6_3 55.55(18) . . . . ?
N2_3 C6_3 N3_3 C4_3 -54.91(18) . . . . ?
N2_3 C6_3 N3_3 C5_3 68.15(18) . . . . ?
C4_3 N3_3 C5_3 P1_3 61.28(15) . . . . ?
C6_3 N3_3 C5_3 P1_3 -59.73(15) . . . . ?
C2_3 P1_3 C5_3 N3_3 -50.76(12) . . . . ?
C3_3 P1_3 C5_3 N3_3 49.05(13) . . . . ?
Pd_1 P1_3 C5_3 N3_3 177.10(9) . . . . ?
C3_3 N2_3 C1_3 N1_3 67.64(18) . . . . ?
C6_3 N2_3 C1_3 N1_3 -54.74(18) . . . . ?
C2_3 N1_3 C1_3 N2_3 -66.89(18) . . . . ?
C4_3 N1_3 C1_3 N2_3 55.08(18) . . . . ?
C10_2 O6_2 C9_2 O5_2 1.4(3) . . . . ?
C10_2 O6_2 C9_2 C3_2 -176.42(19) . . . . ?
O5_2 C9_2 C3_2 C4_2 3.0(3) . . . . ?
O6_2 C9_2 C3_2 C4_2 -179.31(15) . . . . ?
O5_2 C9_2 C3_2 C2_2 -174.32(17) . . . . ?
O6_2 C9_2 C3_2 C2_2 3.4(2) . . . . ?
C9_2 C3_2 C4_2 C11_2 2.8(2) . . . . ?
C2_2 C3_2 C4_2 C11_2 -179.99(15) . . . . ?
C9_2 C3_2 C4_2 Pd_1 -170.75(11) . . . . ?
C2_2 C3_2 C4_2 Pd_1 6.5(2) . . . . ?
C3_2 C4_2 C11_2 O7_2 -107.4(2) . . . . ?
Pd_1 C4_2 C11_2 O7_2 66.83(19) . . . . ?
C3_2 C4_2 C11_2 O8_2 78.44(19) . . . . ?
Pd_1 C4_2 C11_2 O8_2 -107.30(13) . . . . ?
O7_2 C11_2 O8_2 C12_2 5.1(2) . . . . ?
C4_2 C11_2 O8_2 C12_2 179.33(14) . . . . ?
C5A_5 C6A_5 C1A_5 C2A_5 0.0 . . . . ?
C5A_5 C6A_5 C1A_5 C0A_5 178.7(4) . . . . ?
C6A_5 C1A_5 C2A_5 C3A_5 0.0 . . . . ?
C0A_5 C1A_5 C2A_5 C3A_5 -178.8(4) . . . . ?
C1A_5 C2A_5 C3A_5 C4A_5 0.0 . . . . ?
C2A_5 C3A_5 C4A_5 C5A_5 0.0 . . . . ?
C3A_5 C4A_5 C5A_5 C6A_5 0.0 . . . . ?
C1A_5 C6A_5 C5A_5 C4A_5 0.0 . . . . ?
C5B_5 C6B_5 C1B_5 C2B_5 0.0 . . . . ?
C5B_5 C6B_5 C1B_5 C0B_5 -179.4(4) . . . . ?
C6B_5 C1B_5 C2B_5 C3B_5 0.0 . . . . ?
C0B_5 C1B_5 C2B_5 C3B_5 179.4(4) . . . . ?
C1B_5 C2B_5 C3B_5 C4B_5 0.0 . . . . ?
C2B_5 C3B_5 C4B_5 C5B_5 0.0 . . . . ?
C3B_5 C4B_5 C5B_5 C6B_5 0.0 . . . . ?
C1B_5 C6B_5 C5B_5 C4B_5 0.0 . . . . ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_DA9
_database_code_depnum_ccdc_archive 'CCDC 2343667'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 Cl N2 O8 Pd'
_chemical_formula_sum            'C25 H23 Cl N2 O8 Pd'
_chemical_formula_weight         621.30

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'
O O 0.0077 0.0045 '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'
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                   8.605(2)
_cell_length_b                   8.866(2)
_cell_length_c                   17.383(3)
_cell_angle_alpha                76.16(3)
_cell_angle_beta                 83.51(3)
_cell_angle_gamma                77.13(3)
_cell_volume                     1252.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14862
_cell_measurement_theta_min      1.054
_cell_measurement_theta_max      31.100

_exptl_crystal_description       'Thick plates'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             628
_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    0.617
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.988
_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            89496
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.054
_diffrn_reflns_theta_max         31.100
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10923
_reflns_number_gt                10662
_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-2018/3 (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 and 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)+(0.0421P)²+0.7236P] 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         10923
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_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_1 Pd 0.26108(2) 0.30342(2) 0.35333(2) 0.01427(3) Uani 1 1 d . . . . .
O5_2 O 0.2978(2) 0.46019(14) 0.03569(7) 0.0356(3) Uani 1 1 d . . . . .
O6_2 O 0.28415(17) 0.65429(13) 0.10027(6) 0.0277(2) Uani 1 1 d . . . . .
C9_2 C 0.29590(17) 0.50319(16) 0.09669(7) 0.0210(2) Uani 1 1 d . . . . .
C10_2 C 0.2668(4) 0.7672(2) 0.02525(10) 0.0454(5) Uani 1 1 d . . . . .
H10A_2 H 0.353751 0.735065 -0.012710 0.068 Uiso 1 1 calc R U . . .
H10B_2 H 0.270632 0.872485 0.032632 0.068 Uiso 1 1 calc R U . . .
H10C_2 H 0.164069 0.770944 0.004823 0.068 Uiso 1 1 calc R U . . .
C1_2 C 0.36771(16) 0.11242(15) 0.16574(7) 0.0194(2) Uani 1 1 d . . . . .
C2_2 C 0.42200(15) 0.23724(14) 0.17554(7) 0.01671(18) Uani 1 1 d . . . . .
C3_2 C 0.31269(14) 0.39314(14) 0.17661(7) 0.01642(18) Uani 1 1 d . . . . .
C4_2 C 0.23259(14) 0.42942(14) 0.24284(7) 0.01587(18) Uani 1 1 d . . . . .
C5_2 C 0.47591(17) -0.04511(15) 0.16346(7) 0.0205(2) Uani 1 1 d . . . . .
C6_2 C 0.6454(3) -0.19896(19) 0.08355(11) 0.0358(4) Uani 1 1 d . . . . .
H6A_2 H 0.740129 -0.217859 0.113702 0.054 Uiso 1 1 calc R U . . .
H6B_2 H 0.678489 -0.195887 0.027455 0.054 Uiso 1 1 calc R U . . .
H6C_2 H 0.586827 -0.284668 0.104290 0.054 Uiso 1 1 calc R U . . .
C7_2 C 0.59673(15) 0.22494(15) 0.17769(7) 0.01761(19) Uani 1 1 d . . . . .
C8_2 C 0.80184(17) 0.3686(2) 0.15914(10) 0.0278(3) Uani 1 1 d . . . . .
H8A_2 H 0.839899 0.327185 0.212687 0.042 Uiso 1 1 calc R U . . .
H8B_2 H 0.818650 0.477349 0.139422 0.042 Uiso 1 1 calc R U . . .
H8C_2 H 0.861090 0.301680 0.123723 0.042 Uiso 1 1 calc R U . . .
C11_2 C 0.10614(15) 0.57594(15) 0.23875(8) 0.0198(2) Uani 1 1 d . . . . .
C12_2 C 0.0078(2) 0.8047(2) 0.28807(13) 0.0348(4) Uani 1 1 d . . . . .
H12A_2 H -0.015534 0.866916 0.234458 0.052 Uiso 1 1 calc R U . . .
H12B_2 H 0.040040 0.871038 0.318604 0.052 Uiso 1 1 calc R U . . .
H12C_2 H -0.087887 0.767428 0.314443 0.052 Uiso 1 1 calc R U . . .
O8_2 O 0.13540(14) 0.67025(13) 0.28323(7) 0.0267(2) Uani 1 1 d . . . . .
O7_2 O -0.01358(14) 0.60379(14) 0.20367(8) 0.0310(2) Uani 1 1 d . . . . .
O1_2 O 0.48809(17) -0.15692(13) 0.21934(7) 0.0304(2) Uani 1 1 d . . . . .
O4_2 O 0.63357(12) 0.36815(12) 0.16148(6) 0.02143(17) Uani 1 1 d . . . . .
O2_2 O 0.54324(15) -0.04878(12) 0.09124(6) 0.0266(2) Uani 1 1 d . . . . .
O3_2 O 0.69452(13) 0.10160(13) 0.19156(7) 0.0267(2) Uani 1 1 d . . . . .
C0_2 C 0.19547(18) 0.1165(2) 0.15687(10) 0.0287(3) Uani 1 1 d . . . . .
H0A_2 H 0.156522 0.202728 0.112217 0.043 Uiso 1 1 calc R U . . .
H0B_2 H 0.132560 0.134116 0.205712 0.043 Uiso 1 1 calc R U . . .
H0C_2 H 0.184717 0.015173 0.146872 0.043 Uiso 1 1 calc R U . . .
Cl_4 Cl 0.04611(4) 0.19203(4) 0.35087(2) 0.02236(6) Uani 1 1 d . . . . .
N1_3 N 0.45523(13) 0.39122(12) 0.36497(6) 0.01574(16) Uani 1 1 d . . . . .
C2_3 C 0.52422(16) 0.49642(14) 0.31240(7) 0.01805(19) Uani 1 1 d . . . . .
H2_3 H 0.477872 0.543549 0.263006 0.022 Uiso 1 1 calc R U . . .
C3_3 C 0.66289(16) 0.54000(15) 0.32744(8) 0.0202(2) Uani 1 1 d . . . . .
H3_3 H 0.710182 0.613906 0.288205 0.024 Uiso 1 1 calc R U . . .
C4_3 C 0.73013(16) 0.47563(15) 0.39899(8) 0.0199(2) Uani 1 1 d . . . . .
H4_3 H 0.825401 0.502695 0.409233 0.024 Uiso 1 1 calc R U . . .
C4A_3 C 0.65606(15) 0.36877(14) 0.45715(7) 0.01745(18) Uani 1 1 d . . . . .
C5_3 C 0.71366(17) 0.30031(17) 0.53502(8) 0.0215(2) Uani 1 1 d . . . . .
H5_3 H 0.806849 0.326189 0.548635 0.026 Uiso 1 1 calc R U . . .
C6_3 C 0.63727(17) 0.19947(17) 0.58934(8) 0.0223(2) Uani 1 1 d . . . . .
H6_3 H 0.677098 0.156363 0.640499 0.027 Uiso 1 1 calc R U . . .
C6A_3 C 0.49703(16) 0.15729(15) 0.57031(7) 0.01832(19) Uani 1 1 d . . . . .
C7_3 C 0.41290(17) 0.05257(16) 0.62395(7) 0.0211(2) Uani 1 1 d . . . . .
H7_3 H 0.447572 0.006343 0.675924 0.025 Uiso 1 1 calc R U . . .
C8_3 C 0.28021(17) 0.01806(16) 0.60027(7) 0.0215(2) Uani 1 1 d . . . . .
H8_3 H 0.223149 -0.053049 0.635761 0.026 Uiso 1 1 calc R U . . .
C9_3 C 0.22903(16) 0.08801(15) 0.52354(7) 0.0196(2) Uani 1 1 d . . . . .
H9_3 H 0.136679 0.063747 0.508051 0.023 Uiso 1 1 calc R U . . .
N10_3 N 0.30669(13) 0.18773(13) 0.47173(6) 0.01660(16) Uani 1 1 d . . . . .
C10_3 C 0.43885(14) 0.22177(14) 0.49453(7) 0.01562(17) Uani 1 1 d . . . . .
C1A_3 C 0.51879(14) 0.32948(13) 0.43747(7) 0.01540(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd_1 C4_2 1.9888(13) . ?
Pd_1 N1_3 2.0419(12) . ?
Pd_1 N10_3 2.1060(13) . ?
Pd_1 Cl_4 2.2914(6) . ?
O5_2 C9_2 1.2069(16) . ?
O6_2 C9_2 1.3367(17) . ?
O6_2 C10_2 1.442(2) . ?
C9_2 C3_2 1.4957(18) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_2 C2_2 1.3455(18) . ?
C1_2 C0_2 1.499(2) . ?
C1_2 C5_2 1.5027(19) . ?
C2_2 C7_2 1.4872(18) . ?
C2_2 C3_2 1.4917(17) . ?
C3_2 C4_2 1.3427(16) . ?
C4_2 C11_2 1.4901(18) . ?
C5_2 O1_2 1.2056(17) . ?
C5_2 O2_2 1.3265(16) . ?
C6_2 O2_2 1.4496(19) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 O3_2 1.2132(16) . ?
C7_2 O4_2 1.3341(16) . ?
C8_2 O4_2 1.4449(18) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C11_2 O7_2 1.2046(18) . ?
C11_2 O8_2 1.3444(17) . ?
C12_2 O8_2 1.4413(19) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C0_2 H0A_2 0.9800 . ?
C0_2 H0B_2 0.9800 . ?
C0_2 H0C_2 0.9800 . ?
N1_3 C2_3 1.3318(16) . ?
N1_3 C1A_3 1.3709(16) . ?
C2_3 C3_3 1.4021(19) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3723(19) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C4A_3 1.4111(19) . ?
C4_3 H4_3 0.9500 . ?
C4A_3 C1A_3 1.4019(17) . ?
C4A_3 C5_3 1.4392(19) . ?
C5_3 C6_3 1.357(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C6A_3 1.434(2) . ?
C6_3 H6_3 0.9500 . ?
C6A_3 C10_3 1.4052(17) . ?
C6A_3 C7_3 1.4101(19) . ?
C7_3 C8_3 1.374(2) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.4047(19) . ?
C8_3 H8_3 0.9500 . ?
C9_3 N10_3 1.3363(17) . ?
C9_3 H9_3 0.9500 . ?
N10_3 C10_3 1.3615(16) . ?
C10_3 C1A_3 1.4332(17) . ?

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
C4_2 Pd_1 N1_3 93.21(5) . . ?
C4_2 Pd_1 N10_3 173.63(5) . . ?
N1_3 Pd_1 N10_3 80.75(5) . . ?
C4_2 Pd_1 Cl_4 91.62(5) . . ?
N1_3 Pd_1 Cl_4 175.16(3) . . ?
N10_3 Pd_1 Cl_4 94.43(4) . . ?
C9_2 O6_2 C10_2 115.16(12) . . ?
O5_2 C9_2 O6_2 123.83(13) . . ?
O5_2 C9_2 C3_2 123.97(13) . . ?
O6_2 C9_2 C3_2 112.17(11) . . ?
O6_2 C10_2 H10A_2 109.5 . . ?
O6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_2 C1_2 C0_2 123.61(12) . . ?
C2_2 C1_2 C5_2 122.45(12) . . ?
C0_2 C1_2 C5_2 113.94(12) . . ?
C1_2 C2_2 C7_2 119.45(11) . . ?
C1_2 C2_2 C3_2 121.53(11) . . ?
C7_2 C2_2 C3_2 118.77(11) . . ?
C4_2 C3_2 C2_2 123.08(11) . . ?
C4_2 C3_2 C9_2 123.03(11) . . ?
C2_2 C3_2 C9_2 113.85(10) . . ?
C3_2 C4_2 C11_2 120.82(11) . . ?
C3_2 C4_2 Pd_1 126.66(9) . . ?
C11_2 C4_2 Pd_1 112.52(9) . . ?
O1_2 C5_2 O2_2 124.96(13) . . ?
O1_2 C5_2 C1_2 123.20(12) . . ?
O2_2 C5_2 C1_2 111.57(11) . . ?
O2_2 C6_2 H6A_2 109.5 . . ?
O2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
O2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
O3_2 C7_2 O4_2 123.79(13) . . ?
O3_2 C7_2 C2_2 125.02(12) . . ?
O4_2 C7_2 C2_2 111.19(11) . . ?
O4_2 C8_2 H8A_2 109.5 . . ?
O4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
O4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
O7_2 C11_2 O8_2 123.18(12) . . ?
O7_2 C11_2 C4_2 124.50(13) . . ?
O8_2 C11_2 C4_2 112.19(11) . . ?
O8_2 C12_2 H12A_2 109.5 . . ?
O8_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O8_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 O8_2 C12_2 114.09(13) . . ?
C7_2 O4_2 C8_2 115.35(11) . . ?
C5_2 O2_2 C6_2 114.91(12) . . ?
C1_2 C0_2 H0A_2 109.5 . . ?
C1_2 C0_2 H0B_2 109.5 . . ?
H0A_2 C0_2 H0B_2 109.5 . . ?
C1_2 C0_2 H0C_2 109.5 . . ?
H0A_2 C0_2 H0C_2 109.5 . . ?
H0B_2 C0_2 H0C_2 109.5 . . ?
C2_3 N1_3 C1A_3 118.37(11) . . ?
C2_3 N1_3 Pd_1 128.66(9) . . ?
C1A_3 N1_3 Pd_1 112.97(8) . . ?
N1_3 C2_3 C3_3 122.27(12) . . ?
N1_3 C2_3 H2_3 118.9 . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C4_3 C3_3 C2_3 119.84(12) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C3_3 C4_3 C4A_3 119.20(12) . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C4A_3 C4_3 H4_3 120.4 . . ?
C1A_3 C4A_3 C4_3 117.67(11) . . ?
C1A_3 C4A_3 C5_3 119.03(12) . . ?
C4_3 C4A_3 C5_3 123.30(12) . . ?
C6_3 C5_3 C4A_3 121.18(12) . . ?
C6_3 C5_3 H5_3 119.4 . . ?
C4A_3 C5_3 H5_3 119.4 . . ?
C5_3 C6_3 C6A_3 120.68(12) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C6A_3 C6_3 H6_3 119.7 . . ?
C10_3 C6A_3 C7_3 117.35(12) . . ?
C10_3 C6A_3 C6_3 119.28(12) . . ?
C7_3 C6A_3 C6_3 123.38(12) . . ?
C8_3 C7_3 C6A_3 119.31(12) . . ?
C8_3 C7_3 H7_3 120.3 . . ?
C6A_3 C7_3 H7_3 120.3 . . ?
C7_3 C8_3 C9_3 119.95(12) . . ?
C7_3 C8_3 H8_3 120.0 . . ?
C9_3 C8_3 H8_3 120.0 . . ?
N10_3 C9_3 C8_3 121.81(13) . . ?
N10_3 C9_3 H9_3 119.1 . . ?
C8_3 C9_3 H9_3 119.1 . . ?
C9_3 N10_3 C10_3 118.63(11) . . ?
C9_3 N10_3 Pd_1 129.81(9) . . ?
C10_3 N10_3 Pd_1 111.54(8) . . ?
N10_3 C10_3 C6A_3 122.95(11) . . ?
N10_3 C10_3 C1A_3 117.06(11) . . ?
C6A_3 C10_3 C1A_3 119.98(11) . . ?
N1_3 C1A_3 C4A_3 122.56(11) . . ?
N1_3 C1A_3 C10_3 117.58(11) . . ?
C4A_3 C1A_3 C10_3 119.86(11) . . ?

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
C10_2 O6_2 C9_2 O5_2 2.5(3) . . . . ?
C10_2 O6_2 C9_2 C3_2 -179.68(16) . . . . ?
C0_2 C1_2 C2_2 C7_2 -175.42(12) . . . . ?
C5_2 C1_2 C2_2 C7_2 5.14(18) . . . . ?
C0_2 C1_2 C2_2 C3_2 -1.32(19) . . . . ?
C5_2 C1_2 C2_2 C3_2 179.23(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 87.48(16) . . . . ?
C7_2 C2_2 C3_2 C4_2 -98.39(15) . . . . ?
C1_2 C2_2 C3_2 C9_2 -90.43(15) . . . . ?
C7_2 C2_2 C3_2 C9_2 83.70(14) . . . . ?
O5_2 C9_2 C3_2 C4_2 -143.28(16) . . . . ?
O6_2 C9_2 C3_2 C4_2 38.92(19) . . . . ?
O5_2 C9_2 C3_2 C2_2 34.6(2) . . . . ?
O6_2 C9_2 C3_2 C2_2 -143.17(12) . . . . ?
C2_2 C3_2 C4_2 C11_2 -170.35(12) . . . . ?
C9_2 C3_2 C4_2 C11_2 7.37(19) . . . . ?
C2_2 C3_2 C4_2 Pd_1 8.98(18) . . . . ?
C9_2 C3_2 C4_2 Pd_1 -173.30(10) . . . . ?
C2_2 C1_2 C5_2 O1_2 100.73(18) . . . . ?
C0_2 C1_2 C5_2 O1_2 -78.77(18) . . . . ?
C2_2 C1_2 C5_2 O2_2 -84.95(16) . . . . ?
C0_2 C1_2 C5_2 O2_2 95.56(15) . . . . ?
C1_2 C2_2 C7_2 O3_2 -19.90(19) . . . . ?
C3_2 C2_2 C7_2 O3_2 165.85(12) . . . . ?
C1_2 C2_2 C7_2 O4_2 159.45(11) . . . . ?
C3_2 C2_2 C7_2 O4_2 -14.80(15) . . . . ?
C3_2 C4_2 C11_2 O7_2 60.8(2) . . . . ?
Pd_1 C4_2 C11_2 O7_2 -118.65(14) . . . . ?
C3_2 C4_2 C11_2 O8_2 -123.30(14) . . . . ?
Pd_1 C4_2 C11_2 O8_2 57.28(13) . . . . ?
O7_2 C11_2 O8_2 C12_2 2.5(2) . . . . ?
C4_2 C11_2 O8_2 C12_2 -173.53(13) . . . . ?
O3_2 C7_2 O4_2 C8_2 1.64(19) . . . . ?
C2_2 C7_2 O4_2 C8_2 -177.72(11) . . . . ?
O1_2 C5_2 O2_2 C6_2 -3.8(2) . . . . ?
C1_2 C5_2 O2_2 C6_2 -178.03(14) . . . . ?
C1A_3 N1_3 C2_3 C3_3 2.99(17) . . . . ?
Pd_1 N1_3 C2_3 C3_3 -176.75(9) . . . . ?
N1_3 C2_3 C3_3 C4_3 -1.22(19) . . . . ?
C2_3 C3_3 C4_3 C4A_3 -1.40(19) . . . . ?
C3_3 C4_3 C4A_3 C1A_3 2.10(17) . . . . ?
C3_3 C4_3 C4A_3 C5_3 -177.33(12) . . . . ?
C1A_3 C4A_3 C5_3 C6_3 -0.22(19) . . . . ?
C4_3 C4A_3 C5_3 C6_3 179.20(13) . . . . ?
C4A_3 C5_3 C6_3 C6A_3 0.5(2) . . . . ?
C5_3 C6_3 C6A_3 C10_3 -0.08(19) . . . . ?
C5_3 C6_3 C6A_3 C7_3 179.63(13) . . . . ?
C10_3 C6A_3 C7_3 C8_3 0.22(18) . . . . ?
C6_3 C6A_3 C7_3 C8_3 -179.50(12) . . . . ?
C6A_3 C7_3 C8_3 C9_3 -0.54(19) . . . . ?
C7_3 C8_3 C9_3 N10_3 0.46(19) . . . . ?
C8_3 C9_3 N10_3 C10_3 -0.04(18) . . . . ?
C8_3 C9_3 N10_3 Pd_1 178.12(9) . . . . ?
C9_3 N10_3 C10_3 C6A_3 -0.30(17) . . . . ?
Pd_1 N10_3 C10_3 C6A_3 -178.78(9) . . . . ?
C9_3 N10_3 C10_3 C1A_3 -179.85(10) . . . . ?
Pd_1 N10_3 C10_3 C1A_3 1.68(12) . . . . ?
C7_3 C6A_3 C10_3 N10_3 0.21(17) . . . . ?
C6_3 C6A_3 C10_3 N10_3 179.94(11) . . . . ?
C7_3 C6A_3 C10_3 C1A_3 179.74(11) . . . . ?
C6_3 C6A_3 C10_3 C1A_3 -0.53(17) . . . . ?
C2_3 N1_3 C1A_3 C4A_3 -2.20(17) . . . . ?
Pd_1 N1_3 C1A_3 C4A_3 177.57(9) . . . . ?
C2_3 N1_3 C1A_3 C10_3 177.33(10) . . . . ?
Pd_1 N1_3 C1A_3 C10_3 -2.90(12) . . . . ?
C4_3 C4A_3 C1A_3 N1_3 -0.33(17) . . . . ?
C5_3 C4A_3 C1A_3 N1_3 179.13(11) . . . . ?
C4_3 C4A_3 C1A_3 C10_3 -179.84(10) . . . . ?
C5_3 C4A_3 C1A_3 C10_3 -0.39(17) . . . . ?
N10_3 C10_3 C1A_3 N1_3 0.77(15) . . . . ?
C6A_3 C10_3 C1A_3 N1_3 -178.78(10) . . . . ?
N10_3 C10_3 C1A_3 C4A_3 -179.68(10) . . . . ?
C6A_3 C10_3 C1A_3 C4A_3 0.76(16) . . . . ?

_refine_diff_density_max         1.036
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.126

