# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2006223'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-04 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         'C50 H56 N8 Pd2, 2 Cl O4, 3 C H Cl3 '
_chemical_formula_sum            'C53 H59 Cl11 N8 O8 Pd2'
_chemical_formula_weight         1538.83

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'
Pd Pd -1.3748 0.7911 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1199 0.1217 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.180(2)
_cell_length_b                   15.906(3)
_cell_length_c                   33.211(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.15(3)
_cell_angle_gamma                90
_cell_volume                     6424(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1429
_cell_measurement_theta_min      1.239
_cell_measurement_theta_max      30.012

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             3104
_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    0.729
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.986
_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     0.6203

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126639
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.239
_diffrn_reflns_theta_max         30.012
_diffrn_reflns_theta_full        21.850
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             26198
_reflns_number_gt                20213
_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 XRD1 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 or Ufactors=1.5Ueq for methyl groups. Anisotropic thermal
motion modeling has been applied to all atoms with occupancies greater than
50%. Geometric restrains (DFIX, DANG) 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)+(0.0854P)²+3.8079P] 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         26198
_refine_ls_number_parameters     806
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd_1 Pd 0.73072(2) 0.91411(2) 0.38152(2) 0.02374(4) Uani 1 1 d . . . . .
Pd_2 Pd 0.57167(2) 0.75709(2) 0.38286(2) 0.02429(5) Uani 1 1 d . . . . .
ClA_5 Cl 0.56098(7) 0.93416(7) 0.59777(3) 0.0334(3) Uani 0.831(5) 1 d D . P A 1
O1A_5 O 0.4635(4) 0.8995(5) 0.57797(19) 0.150(4) Uani 0.831(5) 1 d D . P A 1
O2A_5 O 0.6501(4) 0.9069(4) 0.57480(17) 0.0669(18) Uani 0.831(5) 1 d D . P A 1
O3A_5 O 0.5471(5) 1.0234(3) 0.59510(14) 0.0868(18) Uani 0.831(5) 1 d D . P A 1
O4A_5 O 0.5686(4) 0.9088(3) 0.63790(10) 0.0915(19) Uani 0.831(5) 1 d D . P A 1
ClB_5 Cl 0.5552(7) 0.9596(6) 0.5846(3) 0.068(2) Uiso 0.169(5) 1 d D . P A 2
O1B_5 O 0.504(2) 0.9046(18) 0.6125(8) 0.19(2) Uiso 0.169(5) 1 d D . P A 2
O2B_5 O 0.6603(11) 0.9251(14) 0.5768(7) 0.037(4) Uiso 0.169(5) 1 d D . P A 2
O3B_5 O 0.4885(18) 0.9600(17) 0.5476(6) 0.105(9) Uiso 0.169(5) 1 d D . P A 2
O4B_5 O 0.565(2) 1.0411(11) 0.6008(9) 0.14(2) Uiso 0.169(5) 1 d D . P A 2
Cl_6 Cl 0.11477(6) 0.48868(5) 0.31931(2) 0.04434(16) Uani 1 1 d . . . . .
O2_6 O 0.1536(2) 0.47223(16) 0.27950(7) 0.0470(5) Uani 1 1 d . . . . .
O1_6 O 0.0394(3) 0.4235(2) 0.32934(10) 0.0704(9) Uani 1 1 d . . . . .
O3_6 O 0.2037(3) 0.4958(3) 0.34780(11) 0.0924(13) Uani 1 1 d . . . . .
O4_6 O 0.0528(3) 0.5672(2) 0.31762(11) 0.0690(8) Uani 1 1 d . . . . .
C7A_3 C 0.9434(3) 0.9427(2) 0.29382(10) 0.0457(7) Uani 1 1 d . . . . .
H7A1_3 H 1.013379 0.935198 0.281074 0.069 Uiso 1 1 calc R U . . .
H7A2_3 H 0.882852 0.941458 0.273127 0.069 Uiso 1 1 calc R U . . .
H7A3_3 H 0.933675 0.897170 0.313210 0.069 Uiso 1 1 calc R U . . .
C7_3 C 0.9436(2) 1.02558(18) 0.31535(8) 0.0346(5) Uani 1 1 d . . . . .
C8_3 C 1.0425(2) 1.0655(2) 0.32734(9) 0.0384(5) Uani 1 1 d . . . . .
H8_3 H 1.109940 1.040324 0.320825 0.046 Uiso 1 1 calc R U . . .
C9_3 C 1.0449(2) 1.1406(2) 0.34838(9) 0.0399(6) Uani 1 1 d . . . . .
C9A_3 C 1.1521(3) 1.1834(3) 0.36034(12) 0.0559(9) Uani 1 1 d . . . . .
H9A1_3 H 1.149556 1.241878 0.350997 0.084 Uiso 1 1 calc R U . . .
H9A2_3 H 1.212501 1.153963 0.348048 0.084 Uiso 1 1 calc R U . . .
H9A3_3 H 1.164015 1.182316 0.389761 0.084 Uiso 1 1 calc R U . . .
C10_3 C 0.9458(2) 1.17655(19) 0.35889(9) 0.0371(5) Uani 1 1 d . . . . .
H10_3 H 0.947173 1.227416 0.373903 0.045 Uiso 1 1 calc R U . . .
C11_3 C 0.8452(2) 1.13942(16) 0.34785(8) 0.0319(5) Uani 1 1 d . . . . .
C11A_3 C 0.7385(3) 1.17668(19) 0.36021(10) 0.0404(6) Uani 1 1 d . . . . .
H11A_3 H 0.697252 1.198874 0.336363 0.061 Uiso 1 1 calc R U . . .
H11B_3 H 0.753855 1.222302 0.379532 0.061 Uiso 1 1 calc R U . . .
H11C_3 H 0.694915 1.133103 0.372771 0.061 Uiso 1 1 calc R U . . .
C6_3 C 0.8463(2) 1.06508(16) 0.32530(7) 0.0305(4) Uani 1 1 d . . . . .
N2_3 N 0.74144(19) 1.03257(14) 0.31014(6) 0.0315(4) Uani 1 1 d . . . . .
C2_3 C 0.6786(2) 0.97586(15) 0.32853(7) 0.0270(4) Uani 1 1 d . . . . .
C3_3 C 0.6868(3) 1.0647(2) 0.27578(9) 0.0443(7) Uani 1 1 d . . . . .
H3_3 H 0.714298 1.105321 0.257934 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.5876(3) 1.02762(19) 0.27248(9) 0.0415(6) Uani 1 1 d . . . . .
H4_3 H 0.531209 1.036864 0.252056 0.050 Uiso 1 1 calc R U . . .
N1_3 N 0.58431(18) 0.97317(13) 0.30493(6) 0.0292(4) Uani 1 1 d . . . . .
C1_3 C 0.4912(2) 0.91889(15) 0.31194(8) 0.0291(4) Uani 1 1 d . . . . .
H1A_3 H 0.423924 0.942126 0.298058 0.035 Uiso 1 1 calc R U . . .
H1B_3 H 0.479558 0.916347 0.341180 0.035 Uiso 1 1 calc R U . . .
N3_3 N 0.51182(17) 0.83478(13) 0.29686(6) 0.0262(3) Uani 1 1 d . . . . .
C12_3 C 0.55218(19) 0.77112(15) 0.32024(7) 0.0254(4) Uani 1 1 d . . . . .
C14_3 C 0.5075(2) 0.81344(16) 0.25612(7) 0.0315(5) Uani 1 1 d . . . . .
H14_3 H 0.482763 0.847858 0.234073 0.038 Uiso 1 1 calc R U . . .
C13_3 C 0.5457(2) 0.73381(16) 0.25433(7) 0.0308(4) Uani 1 1 d . . . . .
H13_3 H 0.552959 0.700993 0.230722 0.037 Uiso 1 1 calc R U . . .
N4_3 N 0.57236(17) 0.70946(13) 0.29378(6) 0.0264(3) Uani 1 1 d . . . . .
C16_3 C 0.6218(2) 0.63033(15) 0.30518(7) 0.0278(4) Uani 1 1 d . . . . .
C17_3 C 0.7339(2) 0.62879(17) 0.31614(8) 0.0311(4) Uani 1 1 d . . . . .
C17A_3 C 0.8039(2) 0.70729(19) 0.31505(9) 0.0373(5) Uani 1 1 d . . . . .
H17A_3 H 0.782280 0.746397 0.336002 0.056 Uiso 1 1 calc R U . . .
H17B_3 H 0.793125 0.734123 0.288558 0.056 Uiso 1 1 calc R U . . .
H17C_3 H 0.881473 0.692198 0.319867 0.056 Uiso 1 1 calc R U . . .
C18_3 C 0.7816(2) 0.55106(19) 0.32620(9) 0.0370(5) Uani 1 1 d . . . . .
H18_3 H 0.857384 0.548162 0.334452 0.044 Uiso 1 1 calc R U . . .
C19_3 C 0.7181(3) 0.47716(18) 0.32420(9) 0.0394(6) Uani 1 1 d . . . . .
C19A_3 C 0.7718(3) 0.3933(2) 0.33368(14) 0.0550(9) Uani 1 1 d . . . . .
H19A_3 H 0.845632 0.392479 0.323386 0.082 Uiso 1 1 calc R U . . .
H19B_3 H 0.727439 0.348252 0.320869 0.082 Uiso 1 1 calc R U . . .
H19C_3 H 0.776989 0.384719 0.362948 0.082 Uiso 1 1 calc R U . . .
C20_3 C 0.6070(3) 0.48190(18) 0.31352(9) 0.0385(6) Uani 1 1 d . . . . .
H20_3 H 0.564612 0.431732 0.312539 0.046 Uiso 1 1 calc R U . . .
C21_3 C 0.5552(2) 0.55831(16) 0.30415(8) 0.0315(4) Uani 1 1 d . . . . .
C21A_3 C 0.4335(3) 0.5625(2) 0.29368(10) 0.0411(6) Uani 1 1 d . . . . .
H21A_3 H 0.400278 0.605567 0.310231 0.062 Uiso 1 1 calc R U . . .
H21B_3 H 0.400119 0.507779 0.298890 0.062 Uiso 1 1 calc R U . . .
H21C_3 H 0.420985 0.576811 0.265098 0.062 Uiso 1 1 calc R U . . .
C7A_4 C 0.7322(3) 0.5397(3) 0.46264(16) 0.0614(10) Uani 1 1 d . . . . .
H7A1_4 H 0.744161 0.600600 0.462470 0.092 Uiso 1 1 calc R U . . .
H7A2_4 H 0.791369 0.511702 0.448917 0.092 Uiso 1 1 calc R U . . .
H7A3_4 H 0.732007 0.519743 0.490554 0.092 Uiso 1 1 calc R U . . .
C7_4 C 0.6229(3) 0.5196(2) 0.44098(9) 0.0402(6) Uani 1 1 d . . . . .
C8_4 C 0.6069(3) 0.4420(2) 0.42302(11) 0.0471(7) Uani 1 1 d . . . . .
H8_4 H 0.665627 0.402570 0.423971 0.057 Uiso 1 1 calc R U . . .
C9_4 C 0.5070(3) 0.4201(2) 0.40357(9) 0.0451(7) Uani 1 1 d . . . . .
C9A_4 C 0.4909(4) 0.3337(3) 0.38501(12) 0.0615(11) Uani 1 1 d . . . . .
H9A1_4 H 0.412863 0.325308 0.377257 0.092 Uiso 1 1 calc R U . . .
H9A2_4 H 0.515205 0.290778 0.404693 0.092 Uiso 1 1 calc R U . . .
H9A3_4 H 0.534128 0.329195 0.361081 0.092 Uiso 1 1 calc R U . . .
C10_4 C 0.4226(3) 0.4784(2) 0.40217(9) 0.0487(8) Uani 1 1 d . . . . .
H10_4 H 0.354720 0.464303 0.388362 0.058 Uiso 1 1 calc R U . . .
C11_4 C 0.4339(3) 0.5579(2) 0.42050(9) 0.0415(6) Uani 1 1 d . . . . .
C11A_4 C 0.3388(3) 0.6189(3) 0.41995(15) 0.0620(11) Uani 1 1 d . . . . .
H11A_4 H 0.357716 0.669561 0.404990 0.093 Uiso 1 1 calc R U . . .
H11B_4 H 0.323606 0.634292 0.447670 0.093 Uiso 1 1 calc R U . . .
H11C_4 H 0.273540 0.592580 0.406828 0.093 Uiso 1 1 calc R U . . .
C6_4 C 0.5349(2) 0.57673(18) 0.43996(7) 0.0325(5) Uani 1 1 d . . . . .
N2_4 N 0.54952(18) 0.65518(15) 0.46135(6) 0.0306(4) Uani 1 1 d . . . . .
C2_4 C 0.57188(19) 0.73091(17) 0.44448(7) 0.0287(4) Uani 1 1 d . . . . .
C3_4 C 0.5468(2) 0.6621(2) 0.50310(7) 0.0354(5) Uani 1 1 d . . . . .
H3_4 H 0.532040 0.618203 0.521408 0.042 Uiso 1 1 calc R U . . .
C4_4 C 0.5691(2) 0.74255(19) 0.51255(7) 0.0339(5) Uani 1 1 d . . . . .
H4_4 H 0.574010 0.766457 0.538803 0.041 Uiso 1 1 calc R U . . .
N1_4 N 0.58357(17) 0.78402(15) 0.47642(6) 0.0294(4) Uani 1 1 d . . . . .
C1_4 C 0.6239(2) 0.87027(18) 0.47376(7) 0.0309(4) Uani 1 1 d . . . . .
H1A_4 H 0.590617 0.897747 0.449273 0.037 Uiso 1 1 calc R U . . .
H1B_4 H 0.603018 0.902797 0.497574 0.037 Uiso 1 1 calc R U . . .
N3_4 N 0.74333(17) 0.86862(14) 0.47207(6) 0.0277(4) Uani 1 1 d . . . . .
C12_4 C 0.79585(19) 0.87133(15) 0.43690(7) 0.0261(4) Uani 1 1 d . . . . .
C14_4 C 0.8149(2) 0.84917(19) 0.50449(7) 0.0336(5) Uani 1 1 d . . . . .
H14_4 H 0.797203 0.843951 0.531876 0.040 Uiso 1 1 calc R U . . .
C13_4 C 0.9146(2) 0.83909(19) 0.48962(8) 0.0336(5) Uani 1 1 d . . . . .
H13_4 H 0.981001 0.825023 0.504452 0.040 Uiso 1 1 calc R U . . .
N4_4 N 0.90156(16) 0.85332(14) 0.44810(6) 0.0278(4) Uani 1 1 d . . . . .
C16_4 C 0.98722(19) 0.83949(15) 0.42033(7) 0.0273(4) Uani 1 1 d . . . . .
C17_4 C 0.9955(2) 0.75906(16) 0.40386(9) 0.0328(5) Uani 1 1 d . . . . .
C17A_4 C 0.9186(3) 0.68979(19) 0.41476(11) 0.0419(6) Uani 1 1 d . . . . .
H17A_4 H 0.842431 0.708570 0.409853 0.063 Uiso 1 1 calc R U . . .
H17B_4 H 0.931652 0.675504 0.443330 0.063 Uiso 1 1 calc R U . . .
H17C_4 H 0.931654 0.640142 0.398218 0.063 Uiso 1 1 calc R U . . .
C18_4 C 1.0791(2) 0.74498(18) 0.37733(10) 0.0384(6) Uani 1 1 d . . . . .
H18_4 H 1.085832 0.691180 0.365285 0.046 Uiso 1 1 calc R U . . .
C19_4 C 1.1523(2) 0.8081(2) 0.36835(9) 0.0386(6) Uani 1 1 d . . . . .
C19A_4 C 1.2424(3) 0.7915(3) 0.33929(13) 0.0557(9) Uani 1 1 d . . . . .
H19A_4 H 1.312031 0.780901 0.354646 0.084 Uiso 1 1 calc R U . . .
H19B_4 H 1.250329 0.840622 0.321887 0.084 Uiso 1 1 calc R U . . .
H19C_4 H 1.222769 0.742281 0.322660 0.084 Uiso 1 1 calc R U . . .
C20_4 C 1.1425(2) 0.88693(19) 0.38562(8) 0.0339(5) Uani 1 1 d . . . . .
H20_4 H 1.192849 0.929977 0.379373 0.041 Uiso 1 1 calc R U . . .
C21_4 C 1.0598(2) 0.90432(16) 0.41207(8) 0.0294(4) Uani 1 1 d . . . . .
C21A_4 C 1.0506(3) 0.99043(18) 0.43063(9) 0.0373(5) Uani 1 1 d . . . . .
H21A_4 H 1.031012 0.984780 0.458728 0.056 Uiso 1 1 calc R U . . .
H21B_4 H 0.993605 1.022745 0.415505 0.056 Uiso 1 1 calc R U . . .
H21C_4 H 1.121236 1.019699 0.429711 0.056 Uiso 1 1 calc R U . . .
Cl3A_11 Cl 0.51333(9) 0.25493(6) 0.26876(4) 0.0499(3) Uani 0.827(2) 1 d D . P B
1
C1A_11 C 0.3862(2) 0.23076(16) 0.28935(10) 0.0353(6) Uani 0.827(2) 1 d D . P B
1
H1A_11 H 0.399754 0.213816 0.318184 0.042 Uiso 0.827(2) 1 calc R U P B 1
Cl2A_11 Cl 0.30186(8) 0.32157(6) 0.28705(3) 0.0459(2) Uani 0.827(2) 1 d D . P B
1
Cl1A_11 Cl 0.31949(10) 0.14744(6) 0.26262(3) 0.0516(3) Uani 0.827(2) 1 d D . P
B 1
Cl3B_11 Cl 0.4066(8) 0.1478(6) 0.3111(3) 0.094(3) Uiso 0.173(2) 1 d D . P B 2
C1B_11 C 0.3712(10) 0.1871(8) 0.2613(4) 0.114(14) Uiso 0.173(2) 1 d D . P B 2
H1B_11 H 0.374571 0.140572 0.241172 0.137 Uiso 0.173(2) 1 calc R U P B 2
Cl2B_11 Cl 0.4675(10) 0.2684(8) 0.2501(4) 0.127(4) Uiso 0.173(2) 1 d D . P B 2
Cl1B_11 Cl 0.2343(8) 0.2299(10) 0.2605(5) 0.150(6) Uiso 0.173(2) 1 d D . P B 2
Cl3_12 Cl 0.19374(9) 0.35270(7) 0.44210(4) 0.0648(3) Uani 1 1 d . . . . .
C1_12 C 0.0697(3) 0.4015(2) 0.42584(12) 0.0583(9) Uani 1 1 d D . . . .
H1_12 H 0.063147 0.402594 0.395696 0.070 Uiso 1 1 calc R U . . .
Cl2_12 Cl 0.06753(11) 0.50550(8) 0.44474(6) 0.0873(4) Uani 1 1 d D . . . .
Cl1_12 Cl -0.04303(9) 0.34465(7) 0.44449(3) 0.0630(2) Uani 1 1 d D . . . .
Cl3A_13 Cl 0.76407(18) 1.24802(10) 0.49896(11) 0.0937(11) Uani 0.782(6) 1 d D .
P C 1
C1A_13 C 0.7103(3) 1.1503(2) 0.48265(13) 0.0429(9) Uani 0.782(6) 1 d D . P C 1
H1A_13 H 0.648185 1.159752 0.462216 0.051 Uiso 0.782(6) 1 calc R U P C 1
Cl2A_13 Cl 0.81538(10) 1.09123(9) 0.46034(4) 0.0410(3) Uani 0.782(6) 1 d D . P
C 1
Cl1A_13 Cl 0.66213(10) 1.09188(15) 0.52391(4) 0.0538(4) Uani 0.782(6) 1 d D . P
C 1
Cl3B_13 Cl 0.7277(9) 1.2545(5) 0.4720(4) 0.107(3) Uiso 0.218(6) 1 d D . P C 2
C1B_13 C 0.6940(11) 1.1440(8) 0.4752(3) 0.15(2) Uiso 0.218(6) 1 d D . P C 2
H1B_13 H 0.626805 1.129669 0.457854 0.175 Uiso 0.218(6) 1 calc R U P C 2
Cl2B_13 Cl 0.8119(12) 1.0847(8) 0.4612(4) 0.118(5) Uiso 0.218(6) 1 d D . P C 2
Cl1B_13 Cl 0.6732(5) 1.1274(5) 0.52785(19) 0.0640(16) Uiso 0.218(6) 1 d D . P C
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
Pd_1 C12_4 2.077(2) . ?
Pd_1 C2_3 2.084(2) . ?
Pd_1 Pd_2 3.1626(5) . ?
Pd_2 C2_4 2.088(2) . ?
Pd_2 C12_3 2.092(2) . ?
ClA_5 O4A_5 1.391(3) . ?
ClA_5 O2A_5 1.428(4) . ?
ClA_5 O3A_5 1.431(4) . ?
ClA_5 O1A_5 1.435(4) . ?
ClB_5 O4B_5 1.405(9) . ?
ClB_5 O2B_5 1.429(9) . ?
ClB_5 O3B_5 1.435(9) . ?
ClB_5 O1B_5 1.442(9) . ?
Cl_6 O3_6 1.404(3) . ?
Cl_6 O1_6 1.437(3) . ?
Cl_6 O2_6 1.452(3) . ?
Cl_6 O4_6 1.459(3) . ?
C7A_3 C7_3 1.500(4) . ?
C7A_3 H7A1_3 0.9800 . ?
C7A_3 H7A2_3 0.9800 . ?
C7A_3 H7A3_3 0.9800 . ?
C7_3 C6_3 1.397(4) . ?
C7_3 C8_3 1.400(4) . ?
C8_3 C9_3 1.383(5) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.397(5) . ?
C9_3 C9A_3 1.506(4) . ?
C9A_3 H9A1_3 0.9800 . ?
C9A_3 H9A2_3 0.9800 . ?
C9A_3 H9A3_3 0.9800 . ?
C10_3 C11_3 1.392(4) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C6_3 1.400(4) . ?
C11_3 C11A_3 1.505(4) . ?
C11A_3 H11A_3 0.9800 . ?
C11A_3 H11B_3 0.9800 . ?
C11A_3 H11C_3 0.9800 . ?
C6_3 N2_3 1.443(3) . ?
N2_3 C2_3 1.350(3) . ?
N2_3 C3_3 1.387(3) . ?
C2_3 N1_3 1.356(3) . ?
C3_3 C4_3 1.344(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N1_3 1.385(3) . ?
C4_3 H4_3 0.9500 . ?
N1_3 C1_3 1.454(3) . ?
C1_3 N3_3 1.455(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
N3_3 C12_3 1.352(3) . ?
N3_3 C14_3 1.393(3) . ?
C12_3 N4_3 1.348(3) . ?
C14_3 C13_3 1.352(4) . ?
C14_3 H14_3 0.9500 . ?
C13_3 N4_3 1.387(3) . ?
C13_3 H13_3 0.9500 . ?
N4_3 C16_3 1.437(3) . ?
C16_3 C17_3 1.394(4) . ?
C16_3 C21_3 1.403(4) . ?
C17_3 C18_3 1.399(4) . ?
C17_3 C17A_3 1.513(4) . ?
C17A_3 H17A_3 0.9800 . ?
C17A_3 H17B_3 0.9800 . ?
C17A_3 H17C_3 0.9800 . ?
C18_3 C19_3 1.406(4) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.383(5) . ?
C19_3 C19A_3 1.511(4) . ?
C19A_3 H19A_3 0.9800 . ?
C19A_3 H19B_3 0.9800 . ?
C19A_3 H19C_3 0.9800 . ?
C20_3 C21_3 1.396(4) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C21A_3 1.505(4) . ?
C21A_3 H21A_3 0.9800 . ?
C21A_3 H21B_3 0.9800 . ?
C21A_3 H21C_3 0.9800 . ?
C7A_4 C7_4 1.513(5) . ?
C7A_4 H7A1_4 0.9800 . ?
C7A_4 H7A2_4 0.9800 . ?
C7A_4 H7A3_4 0.9800 . ?
C7_4 C8_4 1.380(5) . ?
C7_4 C6_4 1.405(4) . ?
C8_4 C9_4 1.390(5) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.384(6) . ?
C9_4 C9A_4 1.514(5) . ?
C9A_4 H9A1_4 0.9800 . ?
C9A_4 H9A2_4 0.9800 . ?
C9A_4 H9A3_4 0.9800 . ?
C10_4 C11_4 1.407(5) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C6_4 1.390(4) . ?
C11_4 C11A_4 1.511(5) . ?
C11A_4 H11A_4 0.9800 . ?
C11A_4 H11B_4 0.9800 . ?
C11A_4 H11C_4 0.9800 . ?
C6_4 N2_4 1.442(4) . ?
N2_4 C2_4 1.362(3) . ?
N2_4 C3_4 1.393(3) . ?
C2_4 N1_4 1.357(3) . ?
C3_4 C4_4 1.341(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 N1_4 1.389(3) . ?
C4_4 H4_4 0.9500 . ?
N1_4 C1_4 1.461(4) . ?
C1_4 N3_4 1.459(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
N3_4 C12_4 1.363(3) . ?
N3_4 C14_4 1.383(3) . ?
C12_4 N4_4 1.351(3) . ?
C14_4 C13_4 1.345(4) . ?
C14_4 H14_4 0.9500 . ?
C13_4 N4_4 1.398(3) . ?
C13_4 H13_4 0.9500 . ?
N4_4 C16_4 1.447(3) . ?
C16_4 C21_4 1.396(3) . ?
C16_4 C17_4 1.397(4) . ?
C17_4 C18_4 1.401(4) . ?
C17_4 C17A_4 1.503(4) . ?
C17A_4 H17A_4 0.9800 . ?
C17A_4 H17B_4 0.9800 . ?
C17A_4 H17C_4 0.9800 . ?
C18_4 C19_4 1.385(5) . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.387(4) . ?
C19_4 C19A_4 1.524(4) . ?
C19A_4 H19A_4 0.9800 . ?
C19A_4 H19B_4 0.9800 . ?
C19A_4 H19C_4 0.9800 . ?
C20_4 C21_4 1.399(4) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C21A_4 1.509(4) . ?
C21A_4 H21A_4 0.9800 . ?
C21A_4 H21B_4 0.9800 . ?
C21A_4 H21C_4 0.9800 . ?
Cl3A_11 C1A_11 1.769(3) . ?
C1A_11 Cl1A_11 1.768(3) . ?
C1A_11 Cl2A_11 1.771(3) . ?
C1A_11 H1A_11 1.0000 . ?
Cl3B_11 C1B_11 1.799(10) . ?
C1B_11 Cl2B_11 1.799(5) . ?
C1B_11 Cl1B_11 1.800(5) . ?
C1B_11 H1B_11 1.0000 . ?
Cl3_12 C1_12 1.757(4) . ?
C1_12 Cl2_12 1.771(3) . ?
C1_12 Cl1_12 1.783(3) . ?
C1_12 H1_12 1.0000 . ?
Cl3A_13 C1A_13 1.760(5) . ?
C1A_13 Cl2A_13 1.781(3) . ?
C1A_13 Cl1A_13 1.782(3) . ?
C1A_13 H1A_13 1.0000 . ?
Cl3B_13 C1B_13 1.809(10) . ?
C1B_13 Cl2B_13 1.801(5) . ?
C1B_13 Cl1B_13 1.801(5) . ?
C1B_13 H1B_13 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
C12_4 Pd_1 C2_3 170.40(9) . . ?
C12_4 Pd_1 Pd_2 86.18(7) . . ?
C2_3 Pd_1 Pd_2 103.05(7) . . ?
C2_4 Pd_2 C12_3 171.64(9) . . ?
C2_4 Pd_2 Pd_1 101.74(7) . . ?
C12_3 Pd_2 Pd_1 86.45(7) . . ?
O4A_5 ClA_5 O2A_5 114.3(3) . . ?
O4A_5 ClA_5 O3A_5 110.4(3) . . ?
O2A_5 ClA_5 O3A_5 111.0(3) . . ?
O4A_5 ClA_5 O1A_5 109.8(4) . . ?
O2A_5 ClA_5 O1A_5 105.8(3) . . ?
O3A_5 ClA_5 O1A_5 105.1(4) . . ?
O4B_5 ClB_5 O2B_5 111.5(8) . . ?
O4B_5 ClB_5 O3B_5 110.7(8) . . ?
O2B_5 ClB_5 O3B_5 108.5(8) . . ?
O4B_5 ClB_5 O1B_5 110.2(8) . . ?
O2B_5 ClB_5 O1B_5 107.9(8) . . ?
O3B_5 ClB_5 O1B_5 107.9(8) . . ?
O3_6 Cl_6 O1_6 112.4(3) . . ?
O3_6 Cl_6 O2_6 110.5(2) . . ?
O1_6 Cl_6 O2_6 109.00(18) . . ?
O3_6 Cl_6 O4_6 109.6(2) . . ?
O1_6 Cl_6 O4_6 106.9(2) . . ?
O2_6 Cl_6 O4_6 108.25(18) . . ?
C7_3 C7A_3 H7A1_3 109.5 . . ?
C7_3 C7A_3 H7A2_3 109.5 . . ?
H7A1_3 C7A_3 H7A2_3 109.5 . . ?
C7_3 C7A_3 H7A3_3 109.5 . . ?
H7A1_3 C7A_3 H7A3_3 109.5 . . ?
H7A2_3 C7A_3 H7A3_3 109.5 . . ?
C6_3 C7_3 C8_3 117.1(3) . . ?
C6_3 C7_3 C7A_3 121.9(3) . . ?
C8_3 C7_3 C7A_3 120.9(3) . . ?
C9_3 C8_3 C7_3 122.0(3) . . ?
C9_3 C8_3 H8_3 119.0 . . ?
C7_3 C8_3 H8_3 119.0 . . ?
C8_3 C9_3 C10_3 119.0(3) . . ?
C8_3 C9_3 C9A_3 121.2(3) . . ?
C10_3 C9_3 C9A_3 119.8(3) . . ?
C9_3 C9A_3 H9A1_3 109.5 . . ?
C9_3 C9A_3 H9A2_3 109.5 . . ?
H9A1_3 C9A_3 H9A2_3 109.5 . . ?
C9_3 C9A_3 H9A3_3 109.5 . . ?
H9A1_3 C9A_3 H9A3_3 109.5 . . ?
H9A2_3 C9A_3 H9A3_3 109.5 . . ?
C11_3 C10_3 C9_3 121.4(3) . . ?
C11_3 C10_3 H10_3 119.3 . . ?
C9_3 C10_3 H10_3 119.3 . . ?
C10_3 C11_3 C6_3 117.7(3) . . ?
C10_3 C11_3 C11A_3 121.5(3) . . ?
C6_3 C11_3 C11A_3 120.8(2) . . ?
C11_3 C11A_3 H11A_3 109.5 . . ?
C11_3 C11A_3 H11B_3 109.5 . . ?
H11A_3 C11A_3 H11B_3 109.5 . . ?
C11_3 C11A_3 H11C_3 109.5 . . ?
H11A_3 C11A_3 H11C_3 109.5 . . ?
H11B_3 C11A_3 H11C_3 109.5 . . ?
C7_3 C6_3 C11_3 122.7(2) . . ?
C7_3 C6_3 N2_3 120.2(2) . . ?
C11_3 C6_3 N2_3 117.0(2) . . ?
C2_3 N2_3 C3_3 111.1(2) . . ?
C2_3 N2_3 C6_3 126.5(2) . . ?
C3_3 N2_3 C6_3 122.1(2) . . ?
N2_3 C2_3 N1_3 104.0(2) . . ?
N2_3 C2_3 Pd_1 122.90(17) . . ?
N1_3 C2_3 Pd_1 133.05(18) . . ?
C4_3 C3_3 N2_3 107.1(3) . . ?
C4_3 C3_3 H3_3 126.5 . . ?
N2_3 C3_3 H3_3 126.5 . . ?
C3_3 C4_3 N1_3 106.0(2) . . ?
C3_3 C4_3 H4_3 127.0 . . ?
N1_3 C4_3 H4_3 127.0 . . ?
C2_3 N1_3 C4_3 111.7(2) . . ?
C2_3 N1_3 C1_3 124.7(2) . . ?
C4_3 N1_3 C1_3 123.5(2) . . ?
N1_3 C1_3 N3_3 109.9(2) . . ?
N1_3 C1_3 H1A_3 109.7 . . ?
N3_3 C1_3 H1A_3 109.7 . . ?
N1_3 C1_3 H1B_3 109.7 . . ?
N3_3 C1_3 H1B_3 109.7 . . ?
H1A_3 C1_3 H1B_3 108.2 . . ?
C12_3 N3_3 C14_3 111.6(2) . . ?
C12_3 N3_3 C1_3 123.7(2) . . ?
C14_3 N3_3 C1_3 124.1(2) . . ?
N4_3 C12_3 N3_3 104.11(19) . . ?
N4_3 C12_3 Pd_2 123.75(16) . . ?
N3_3 C12_3 Pd_2 131.96(17) . . ?
C13_3 C14_3 N3_3 106.0(2) . . ?
C13_3 C14_3 H14_3 127.0 . . ?
N3_3 C14_3 H14_3 127.0 . . ?
C14_3 C13_3 N4_3 106.5(2) . . ?
C14_3 C13_3 H13_3 126.8 . . ?
N4_3 C13_3 H13_3 126.8 . . ?
C12_3 N4_3 C13_3 111.8(2) . . ?
C12_3 N4_3 C16_3 123.64(19) . . ?
C13_3 N4_3 C16_3 124.5(2) . . ?
C17_3 C16_3 C21_3 123.3(2) . . ?
C17_3 C16_3 N4_3 118.3(2) . . ?
C21_3 C16_3 N4_3 118.4(2) . . ?
C16_3 C17_3 C18_3 117.8(2) . . ?
C16_3 C17_3 C17A_3 121.6(2) . . ?
C18_3 C17_3 C17A_3 120.6(3) . . ?
C17_3 C17A_3 H17A_3 109.5 . . ?
C17_3 C17A_3 H17B_3 109.5 . . ?
H17A_3 C17A_3 H17B_3 109.5 . . ?
C17_3 C17A_3 H17C_3 109.5 . . ?
H17A_3 C17A_3 H17C_3 109.5 . . ?
H17B_3 C17A_3 H17C_3 109.5 . . ?
C17_3 C18_3 C19_3 120.5(3) . . ?
C17_3 C18_3 H18_3 119.7 . . ?
C19_3 C18_3 H18_3 119.7 . . ?
C20_3 C19_3 C18_3 119.6(3) . . ?
C20_3 C19_3 C19A_3 120.5(3) . . ?
C18_3 C19_3 C19A_3 119.9(3) . . ?
C19_3 C19A_3 H19A_3 109.5 . . ?
C19_3 C19A_3 H19B_3 109.5 . . ?
H19A_3 C19A_3 H19B_3 109.5 . . ?
C19_3 C19A_3 H19C_3 109.5 . . ?
H19A_3 C19A_3 H19C_3 109.5 . . ?
H19B_3 C19A_3 H19C_3 109.5 . . ?
C19_3 C20_3 C21_3 121.9(3) . . ?
C19_3 C20_3 H20_3 119.1 . . ?
C21_3 C20_3 H20_3 119.1 . . ?
C20_3 C21_3 C16_3 116.9(3) . . ?
C20_3 C21_3 C21A_3 121.1(3) . . ?
C16_3 C21_3 C21A_3 122.0(2) . . ?
C21_3 C21A_3 H21A_3 109.5 . . ?
C21_3 C21A_3 H21B_3 109.5 . . ?
H21A_3 C21A_3 H21B_3 109.5 . . ?
C21_3 C21A_3 H21C_3 109.5 . . ?
H21A_3 C21A_3 H21C_3 109.5 . . ?
H21B_3 C21A_3 H21C_3 109.5 . . ?
C7_4 C7A_4 H7A1_4 109.5 . . ?
C7_4 C7A_4 H7A2_4 109.5 . . ?
H7A1_4 C7A_4 H7A2_4 109.5 . . ?
C7_4 C7A_4 H7A3_4 109.5 . . ?
H7A1_4 C7A_4 H7A3_4 109.5 . . ?
H7A2_4 C7A_4 H7A3_4 109.5 . . ?
C8_4 C7_4 C6_4 118.6(3) . . ?
C8_4 C7_4 C7A_4 119.6(3) . . ?
C6_4 C7_4 C7A_4 121.7(3) . . ?
C7_4 C8_4 C9_4 121.6(4) . . ?
C7_4 C8_4 H8_4 119.2 . . ?
C9_4 C8_4 H8_4 119.2 . . ?
C10_4 C9_4 C8_4 118.5(3) . . ?
C10_4 C9_4 C9A_4 121.0(4) . . ?
C8_4 C9_4 C9A_4 120.5(4) . . ?
C9_4 C9A_4 H9A1_4 109.5 . . ?
C9_4 C9A_4 H9A2_4 109.5 . . ?
H9A1_4 C9A_4 H9A2_4 109.5 . . ?
C9_4 C9A_4 H9A3_4 109.5 . . ?
H9A1_4 C9A_4 H9A3_4 109.5 . . ?
H9A2_4 C9A_4 H9A3_4 109.5 . . ?
C9_4 C10_4 C11_4 122.2(3) . . ?
C9_4 C10_4 H10_4 118.9 . . ?
C11_4 C10_4 H10_4 118.9 . . ?
C6_4 C11_4 C10_4 117.3(3) . . ?
C6_4 C11_4 C11A_4 121.7(3) . . ?
C10_4 C11_4 C11A_4 121.0(3) . . ?
C11_4 C11A_4 H11A_4 109.5 . . ?
C11_4 C11A_4 H11B_4 109.5 . . ?
H11A_4 C11A_4 H11B_4 109.5 . . ?
C11_4 C11A_4 H11C_4 109.5 . . ?
H11A_4 C11A_4 H11C_4 109.5 . . ?
H11B_4 C11A_4 H11C_4 109.5 . . ?
C11_4 C6_4 C7_4 121.7(3) . . ?
C11_4 C6_4 N2_4 119.9(3) . . ?
C7_4 C6_4 N2_4 118.3(2) . . ?
C2_4 N2_4 C3_4 110.8(2) . . ?
C2_4 N2_4 C6_4 125.8(2) . . ?
C3_4 N2_4 C6_4 123.4(2) . . ?
N1_4 C2_4 N2_4 104.1(2) . . ?
N1_4 C2_4 Pd_2 129.51(19) . . ?
N2_4 C2_4 Pd_2 126.15(18) . . ?
C4_4 C3_4 N2_4 107.0(2) . . ?
C4_4 C3_4 H3_4 126.5 . . ?
N2_4 C3_4 H3_4 126.5 . . ?
C3_4 C4_4 N1_4 106.5(2) . . ?
C3_4 C4_4 H4_4 126.7 . . ?
N1_4 C4_4 H4_4 126.7 . . ?
C2_4 N1_4 C4_4 111.5(2) . . ?
C2_4 N1_4 C1_4 123.9(2) . . ?
C4_4 N1_4 C1_4 123.8(2) . . ?
N3_4 C1_4 N1_4 108.9(2) . . ?
N3_4 C1_4 H1A_4 109.9 . . ?
N1_4 C1_4 H1A_4 109.9 . . ?
N3_4 C1_4 H1B_4 109.9 . . ?
N1_4 C1_4 H1B_4 109.9 . . ?
H1A_4 C1_4 H1B_4 108.3 . . ?
C12_4 N3_4 C14_4 111.6(2) . . ?
C12_4 N3_4 C1_4 123.25(19) . . ?
C14_4 N3_4 C1_4 124.2(2) . . ?
N4_4 C12_4 N3_4 104.03(19) . . ?
N4_4 C12_4 Pd_1 128.68(17) . . ?
N3_4 C12_4 Pd_1 126.50(17) . . ?
C13_4 C14_4 N3_4 106.5(2) . . ?
C13_4 C14_4 H14_4 126.7 . . ?
N3_4 C14_4 H14_4 126.7 . . ?
C14_4 C13_4 N4_4 106.6(2) . . ?
C14_4 C13_4 H13_4 126.7 . . ?
N4_4 C13_4 H13_4 126.7 . . ?
C12_4 N4_4 C13_4 111.2(2) . . ?
C12_4 N4_4 C16_4 124.49(19) . . ?
C13_4 N4_4 C16_4 123.9(2) . . ?
C21_4 C16_4 C17_4 122.6(2) . . ?
C21_4 C16_4 N4_4 120.0(2) . . ?
C17_4 C16_4 N4_4 117.3(2) . . ?
C16_4 C17_4 C18_4 117.6(2) . . ?
C16_4 C17_4 C17A_4 121.2(3) . . ?
C18_4 C17_4 C17A_4 121.2(3) . . ?
C17_4 C17A_4 H17A_4 109.5 . . ?
C17_4 C17A_4 H17B_4 109.5 . . ?
H17A_4 C17A_4 H17B_4 109.5 . . ?
C17_4 C17A_4 H17C_4 109.5 . . ?
H17A_4 C17A_4 H17C_4 109.5 . . ?
H17B_4 C17A_4 H17C_4 109.5 . . ?
C19_4 C18_4 C17_4 121.2(3) . . ?
C19_4 C18_4 H18_4 119.4 . . ?
C17_4 C18_4 H18_4 119.4 . . ?
C18_4 C19_4 C20_4 119.7(3) . . ?
C18_4 C19_4 C19A_4 120.3(3) . . ?
C20_4 C19_4 C19A_4 120.0(3) . . ?
C19_4 C19A_4 H19A_4 109.5 . . ?
C19_4 C19A_4 H19B_4 109.5 . . ?
H19A_4 C19A_4 H19B_4 109.5 . . ?
C19_4 C19A_4 H19C_4 109.5 . . ?
H19A_4 C19A_4 H19C_4 109.5 . . ?
H19B_4 C19A_4 H19C_4 109.5 . . ?
C19_4 C20_4 C21_4 121.3(3) . . ?
C19_4 C20_4 H20_4 119.3 . . ?
C21_4 C20_4 H20_4 119.3 . . ?
C16_4 C21_4 C20_4 117.6(2) . . ?
C16_4 C21_4 C21A_4 121.9(2) . . ?
C20_4 C21_4 C21A_4 120.5(2) . . ?
C21_4 C21A_4 H21A_4 109.5 . . ?
C21_4 C21A_4 H21B_4 109.5 . . ?
H21A_4 C21A_4 H21B_4 109.5 . . ?
C21_4 C21A_4 H21C_4 109.5 . . ?
H21A_4 C21A_4 H21C_4 109.5 . . ?
H21B_4 C21A_4 H21C_4 109.5 . . ?
Cl1A_11 C1A_11 Cl3A_11 110.89(18) . . ?
Cl1A_11 C1A_11 Cl2A_11 109.91(16) . . ?
Cl3A_11 C1A_11 Cl2A_11 108.90(17) . . ?
Cl1A_11 C1A_11 H1A_11 109.0 . . ?
Cl3A_11 C1A_11 H1A_11 109.0 . . ?
Cl2A_11 C1A_11 H1A_11 109.0 . . ?
Cl3B_11 C1B_11 Cl2B_11 108.4(7) . . ?
Cl3B_11 C1B_11 Cl1B_11 108.6(7) . . ?
Cl2B_11 C1B_11 Cl1B_11 109.8(4) . . ?
Cl3B_11 C1B_11 H1B_11 110.0 . . ?
Cl2B_11 C1B_11 H1B_11 110.0 . . ?
Cl1B_11 C1B_11 H1B_11 110.0 . . ?
Cl3_12 C1_12 Cl2_12 109.5(2) . . ?
Cl3_12 C1_12 Cl1_12 109.58(19) . . ?
Cl2_12 C1_12 Cl1_12 108.9(2) . . ?
Cl3_12 C1_12 H1_12 109.6 . . ?
Cl2_12 C1_12 H1_12 109.6 . . ?
Cl1_12 C1_12 H1_12 109.6 . . ?
Cl3A_13 C1A_13 Cl2A_13 109.3(2) . . ?
Cl3A_13 C1A_13 Cl1A_13 110.9(3) . . ?
Cl2A_13 C1A_13 Cl1A_13 108.62(18) . . ?
Cl3A_13 C1A_13 H1A_13 109.3 . . ?
Cl2A_13 C1A_13 H1A_13 109.3 . . ?
Cl1A_13 C1A_13 H1A_13 109.3 . . ?
Cl2B_13 C1B_13 Cl1B_13 109.3(4) . . ?
Cl2B_13 C1B_13 Cl3B_13 107.9(7) . . ?
Cl1B_13 C1B_13 Cl3B_13 104.1(6) . . ?
Cl2B_13 C1B_13 H1B_13 111.7 . . ?
Cl1B_13 C1B_13 H1B_13 111.7 . . ?
Cl3B_13 C1B_13 H1B_13 111.7 . . ?

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_3 C7_3 C8_3 C9_3 0.4(4) . . . . ?
C7A_3 C7_3 C8_3 C9_3 -177.8(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 1.7(4) . . . . ?
C7_3 C8_3 C9_3 C9A_3 -178.9(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.5(4) . . . . ?
C9A_3 C9_3 C10_3 C11_3 179.1(3) . . . . ?
C9_3 C10_3 C11_3 C6_3 -0.8(4) . . . . ?
C9_3 C10_3 C11_3 C11A_3 178.2(3) . . . . ?
C8_3 C7_3 C6_3 C11_3 -2.9(4) . . . . ?
C7A_3 C7_3 C6_3 C11_3 175.4(3) . . . . ?
C8_3 C7_3 C6_3 N2_3 173.2(2) . . . . ?
C7A_3 C7_3 C6_3 N2_3 -8.6(4) . . . . ?
C10_3 C11_3 C6_3 C7_3 3.1(4) . . . . ?
C11A_3 C11_3 C6_3 C7_3 -175.9(2) . . . . ?
C10_3 C11_3 C6_3 N2_3 -173.1(2) . . . . ?
C11A_3 C11_3 C6_3 N2_3 7.9(4) . . . . ?
C7_3 C6_3 N2_3 C2_3 91.4(3) . . . . ?
C11_3 C6_3 N2_3 C2_3 -92.4(3) . . . . ?
C7_3 C6_3 N2_3 C3_3 -96.2(3) . . . . ?
C11_3 C6_3 N2_3 C3_3 80.0(3) . . . . ?
C3_3 N2_3 C2_3 N1_3 0.2(3) . . . . ?
C6_3 N2_3 C2_3 N1_3 173.3(2) . . . . ?
C3_3 N2_3 C2_3 Pd_1 -179.4(2) . . . . ?
C6_3 N2_3 C2_3 Pd_1 -6.3(4) . . . . ?
C2_3 N2_3 C3_3 C4_3 0.1(4) . . . . ?
C6_3 N2_3 C3_3 C4_3 -173.4(3) . . . . ?
N2_3 C3_3 C4_3 N1_3 -0.3(4) . . . . ?
N2_3 C2_3 N1_3 C4_3 -0.4(3) . . . . ?
Pd_1 C2_3 N1_3 C4_3 179.1(2) . . . . ?
N2_3 C2_3 N1_3 C1_3 178.4(2) . . . . ?
Pd_1 C2_3 N1_3 C1_3 -2.1(4) . . . . ?
C3_3 C4_3 N1_3 C2_3 0.5(4) . . . . ?
C3_3 C4_3 N1_3 C1_3 -178.4(3) . . . . ?
C2_3 N1_3 C1_3 N3_3 -80.9(3) . . . . ?
C4_3 N1_3 C1_3 N3_3 97.8(3) . . . . ?
N1_3 C1_3 N3_3 C12_3 96.3(3) . . . . ?
N1_3 C1_3 N3_3 C14_3 -74.1(3) . . . . ?
C14_3 N3_3 C12_3 N4_3 -0.4(3) . . . . ?
C1_3 N3_3 C12_3 N4_3 -171.9(2) . . . . ?
C14_3 N3_3 C12_3 Pd_2 -175.62(19) . . . . ?
C1_3 N3_3 C12_3 Pd_2 13.0(4) . . . . ?
C12_3 N3_3 C14_3 C13_3 0.4(3) . . . . ?
C1_3 N3_3 C14_3 C13_3 171.8(2) . . . . ?
N3_3 C14_3 C13_3 N4_3 -0.2(3) . . . . ?
N3_3 C12_3 N4_3 C13_3 0.3(3) . . . . ?
Pd_2 C12_3 N4_3 C13_3 175.97(18) . . . . ?
N3_3 C12_3 N4_3 C16_3 176.7(2) . . . . ?
Pd_2 C12_3 N4_3 C16_3 -7.6(3) . . . . ?
C14_3 C13_3 N4_3 C12_3 0.0(3) . . . . ?
C14_3 C13_3 N4_3 C16_3 -176.4(2) . . . . ?
C12_3 N4_3 C16_3 C17_3 -73.4(3) . . . . ?
C13_3 N4_3 C16_3 C17_3 102.5(3) . . . . ?
C12_3 N4_3 C16_3 C21_3 107.5(3) . . . . ?
C13_3 N4_3 C16_3 C21_3 -76.5(3) . . . . ?
C21_3 C16_3 C17_3 C18_3 0.6(4) . . . . ?
N4_3 C16_3 C17_3 C18_3 -178.4(2) . . . . ?
C21_3 C16_3 C17_3 C17A_3 177.2(2) . . . . ?
N4_3 C16_3 C17_3 C17A_3 -1.8(4) . . . . ?
C16_3 C17_3 C18_3 C19_3 1.6(4) . . . . ?
C17A_3 C17_3 C18_3 C19_3 -175.1(3) . . . . ?
C17_3 C18_3 C19_3 C20_3 -2.2(4) . . . . ?
C17_3 C18_3 C19_3 C19A_3 177.8(3) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.7(5) . . . . ?
C19A_3 C19_3 C20_3 C21_3 -179.3(3) . . . . ?
C19_3 C20_3 C21_3 C16_3 1.4(4) . . . . ?
C19_3 C20_3 C21_3 C21A_3 -178.3(3) . . . . ?
C17_3 C16_3 C21_3 C20_3 -2.0(4) . . . . ?
N4_3 C16_3 C21_3 C20_3 177.0(2) . . . . ?
C17_3 C16_3 C21_3 C21A_3 177.7(3) . . . . ?
N4_3 C16_3 C21_3 C21A_3 -3.3(4) . . . . ?
C6_4 C7_4 C8_4 C9_4 1.1(5) . . . . ?
C7A_4 C7_4 C8_4 C9_4 178.6(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.5(5) . . . . ?
C7_4 C8_4 C9_4 C9A_4 -178.5(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 -1.5(5) . . . . ?
C9A_4 C9_4 C10_4 C11_4 177.5(3) . . . . ?
C9_4 C10_4 C11_4 C6_4 0.8(5) . . . . ?
C9_4 C10_4 C11_4 C11A_4 -177.5(4) . . . . ?
C10_4 C11_4 C6_4 C7_4 0.8(4) . . . . ?
C11A_4 C11_4 C6_4 C7_4 179.1(3) . . . . ?
C10_4 C11_4 C6_4 N2_4 -176.3(3) . . . . ?
C11A_4 C11_4 C6_4 N2_4 2.0(5) . . . . ?
C8_4 C7_4 C6_4 C11_4 -1.7(4) . . . . ?
C7A_4 C7_4 C6_4 C11_4 -179.2(3) . . . . ?
C8_4 C7_4 C6_4 N2_4 175.4(3) . . . . ?
C7A_4 C7_4 C6_4 N2_4 -2.0(4) . . . . ?
C11_4 C6_4 N2_4 C2_4 -81.8(3) . . . . ?
C7_4 C6_4 N2_4 C2_4 100.9(3) . . . . ?
C11_4 C6_4 N2_4 C3_4 100.9(3) . . . . ?
C7_4 C6_4 N2_4 C3_4 -76.3(3) . . . . ?
C3_4 N2_4 C2_4 N1_4 0.4(3) . . . . ?
C6_4 N2_4 C2_4 N1_4 -177.1(2) . . . . ?
C3_4 N2_4 C2_4 Pd_2 -174.33(19) . . . . ?
C6_4 N2_4 C2_4 Pd_2 8.1(4) . . . . ?
C2_4 N2_4 C3_4 C4_4 -0.8(3) . . . . ?
C6_4 N2_4 C3_4 C4_4 176.8(2) . . . . ?
N2_4 C3_4 C4_4 N1_4 0.8(3) . . . . ?
N2_4 C2_4 N1_4 C4_4 0.1(3) . . . . ?
Pd_2 C2_4 N1_4 C4_4 174.61(19) . . . . ?
N2_4 C2_4 N1_4 C1_4 170.8(2) . . . . ?
Pd_2 C2_4 N1_4 C1_4 -14.7(4) . . . . ?
C3_4 C4_4 N1_4 C2_4 -0.6(3) . . . . ?
C3_4 C4_4 N1_4 C1_4 -171.3(2) . . . . ?
C2_4 N1_4 C1_4 N3_4 -78.2(3) . . . . ?
C4_4 N1_4 C1_4 N3_4 91.3(3) . . . . ?
N1_4 C1_4 N3_4 C12_4 95.7(3) . . . . ?
N1_4 C1_4 N3_4 C14_4 -72.2(3) . . . . ?
C14_4 N3_4 C12_4 N4_4 -0.1(3) . . . . ?
C1_4 N3_4 C12_4 N4_4 -169.3(2) . . . . ?
C14_4 N3_4 C12_4 Pd_1 -170.60(19) . . . . ?
C1_4 N3_4 C12_4 Pd_1 20.2(3) . . . . ?
C12_4 N3_4 C14_4 C13_4 -0.2(3) . . . . ?
C1_4 N3_4 C14_4 C13_4 168.9(2) . . . . ?
N3_4 C14_4 C13_4 N4_4 0.4(3) . . . . ?
N3_4 C12_4 N4_4 C13_4 0.4(3) . . . . ?
Pd_1 C12_4 N4_4 C13_4 170.57(19) . . . . ?
N3_4 C12_4 N4_4 C16_4 172.7(2) . . . . ?
Pd_1 C12_4 N4_4 C16_4 -17.1(4) . . . . ?
C14_4 C13_4 N4_4 C12_4 -0.5(3) . . . . ?
C14_4 C13_4 N4_4 C16_4 -172.9(2) . . . . ?
C12_4 N4_4 C16_4 C21_4 98.9(3) . . . . ?
C13_4 N4_4 C16_4 C21_4 -89.7(3) . . . . ?
C12_4 N4_4 C16_4 C17_4 -83.3(3) . . . . ?
C13_4 N4_4 C16_4 C17_4 88.1(3) . . . . ?
C21_4 C16_4 C17_4 C18_4 -1.5(4) . . . . ?
N4_4 C16_4 C17_4 C18_4 -179.2(2) . . . . ?
C21_4 C16_4 C17_4 C17A_4 177.5(3) . . . . ?
N4_4 C16_4 C17_4 C17A_4 -0.2(4) . . . . ?
C16_4 C17_4 C18_4 C19_4 1.2(4) . . . . ?
C17A_4 C17_4 C18_4 C19_4 -177.8(3) . . . . ?
C17_4 C18_4 C19_4 C20_4 -0.4(5) . . . . ?
C17_4 C18_4 C19_4 C19A_4 -179.8(3) . . . . ?
C18_4 C19_4 C20_4 C21_4 0.0(4) . . . . ?
C19A_4 C19_4 C20_4 C21_4 179.3(3) . . . . ?
C17_4 C16_4 C21_4 C20_4 1.1(4) . . . . ?
N4_4 C16_4 C21_4 C20_4 178.7(2) . . . . ?
C17_4 C16_4 C21_4 C21A_4 -179.1(3) . . . . ?
N4_4 C16_4 C21_4 C21A_4 -1.4(4) . . . . ?
C19_4 C20_4 C21_4 C16_4 -0.3(4) . . . . ?
C19_4 C20_4 C21_4 C21A_4 179.9(3) . . . . ?

_refine_diff_density_max         1.383
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.124

