# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_I:\Sabine\sabine\Plenio\RV4
_database_code_depnum_ccdc_archive 'CCDC 1576461'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H88 Cl4 N4 O2 Pd2, 7(C H Cl3)'
_chemical_formula_sum            'C107 H95 Cl25 N4 O2 Pd2'
_chemical_formula_weight         2567.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   20.571(1)
_cell_length_b                   23.494(1)
_cell_length_c                   24.097(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11646.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7335
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.93

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             5192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50149
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10651
_reflns_number_gt                6083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10651
_refine_ls_number_parameters     750
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.62050(17) 0.17893(15) 0.27892(16) 0.0280(9) Uani 1 1 d . . . . .
C2 C 0.5817(2) 0.1320(2) 0.35732(19) 0.0500(13) Uani 1 1 d . . . . .
H2A H 0.5937 0.1368 0.3964 0.060 Uiso 1 1 calc R U . . .
H2B H 0.5651 0.0934 0.3516 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5322(2) 0.17654(19) 0.33935(17) 0.0433(11) Uani 1 1 d . . . . .
H3A H 0.4889 0.1598 0.3350 0.052 Uiso 1 1 calc R U . . .
H3B H 0.5300 0.2080 0.3660 0.052 Uiso 1 1 calc R U . . .
C4 C 0.51844(18) 0.23118(17) 0.25054(15) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.46733(17) 0.20504(16) 0.22260(16) 0.0300(8) Uani 1 1 d . . . . .
C6 C 0.41886(18) 0.23778(17) 0.19748(16) 0.0317(10) Uani 1 1 d . . . . .
C7 C 0.42189(19) 0.29719(18) 0.20020(16) 0.0341(10) Uani 1 1 d . . . . .
C8 C 0.47274(18) 0.32312(16) 0.22820(16) 0.0308(9) Uani 1 1 d . . . . .
C9 C 0.52148(18) 0.29006(17) 0.25280(16) 0.0298(9) Uani 1 1 d . . . . .
C10 C 0.57279(18) 0.32584(16) 0.28250(16) 0.0331(9) Uani 1 1 d . . . . .
H10 H 0.6082 0.3027 0.2988 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5970(2) 0.36842(17) 0.23938(17) 0.0365(10) Uani 1 1 d . . . . .
C12 C 0.6607(2) 0.37549(18) 0.22190(18) 0.0402(10) Uani 1 1 d . . . . .
H12 H 0.6943 0.3539 0.2377 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6738(2) 0.4149(2) 0.1808(2) 0.0551(13) Uani 1 1 d . . . . .
H13 H 0.7168 0.4200 0.1686 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6246(3) 0.4470(2) 0.1573(2) 0.0563(13) Uani 1 1 d . . . . .
H14 H 0.6344 0.4732 0.1289 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5611(2) 0.44100(18) 0.17505(18) 0.0472(12) Uani 1 1 d . . . . .
H15 H 0.5278 0.4632 0.1594 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5472(2) 0.40169(16) 0.21626(17) 0.0363(10) Uani 1 1 d . . . . .
C17 C 0.4807(2) 0.38620(17) 0.23910(17) 0.0370(11) Uani 1 1 d . . . . .
H17 H 0.4453 0.4092 0.2226 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4853(2) 0.39307(17) 0.30237(17) 0.0349(10) Uani 1 1 d . . . . .
C19 C 0.4473(2) 0.42645(19) 0.3364(2) 0.0479(12) Uani 1 1 d . . . . .
H19 H 0.4145 0.4494 0.3211 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4579(2) 0.4260(2) 0.3936(2) 0.0540(13) Uani 1 1 d . . . . .
H20 H 0.4325 0.4493 0.4168 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5052(2) 0.3918(2) 0.41641(19) 0.0506(12) Uani 1 1 d . . . . .
H21 H 0.5112 0.3911 0.4551 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5444(2) 0.35820(18) 0.38225(18) 0.0430(11) Uani 1 1 d . . . . .
H22 H 0.5769 0.3349 0.3977 0.052 Uiso 1 1 calc R U . . .
C23 C 0.53488(19) 0.35952(17) 0.32576(16) 0.0338(10) Uani 1 1 d . . . . .
C24 C 0.45427(19) 0.14113(16) 0.21734(17) 0.0339(9) Uani 1 1 d . . . . .
H24 H 0.4888 0.1176 0.2344 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4448(2) 0.12852(18) 0.15545(17) 0.0376(10) Uani 1 1 d . . . . .
C26 C 0.4772(2) 0.08877(19) 0.1244(2) 0.0462(12) Uani 1 1 d . . . . .
H26 H 0.5112 0.0674 0.1401 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4595(2) 0.0804(2) 0.0694(2) 0.0563(13) Uani 1 1 d . . . . .
H27 H 0.4810 0.0527 0.0481 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4106(3) 0.1124(2) 0.0457(2) 0.0602(14) Uani 1 1 d . . . . .
H28 H 0.3991 0.1063 0.0084 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3784(2) 0.1535(2) 0.07652(19) 0.0501(12) Uani 1 1 d . . . . .
H29 H 0.3456 0.1759 0.0603 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3954(2) 0.16120(19) 0.13208(18) 0.0406(11) Uani 1 1 d . . . . .
C31 C 0.36344(18) 0.20228(17) 0.17274(17) 0.0376(10) Uani 1 1 d . . . . .
H31 H 0.3287 0.2257 0.1557 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3396(2) 0.16575(18) 0.22073(18) 0.0387(10) Uani 1 1 d . . . . .
C33 C 0.2764(2) 0.1625(2) 0.2404(2) 0.0493(12) Uani 1 1 d . . . . .
H33 H 0.2434 0.1844 0.2240 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2625(2) 0.1267(2) 0.2844(2) 0.0592(14) Uani 1 1 d . . . . .
H34 H 0.2198 0.1245 0.2980 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3103(3) 0.0944(2) 0.3083(2) 0.0619(15) Uani 1 1 d . . . . .
H35 H 0.3002 0.0704 0.3383 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3739(2) 0.09691(18) 0.28855(19) 0.0482(12) Uani 1 1 d . . . . .
H36 H 0.4067 0.0747 0.3048 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3878(2) 0.13244(17) 0.24485(18) 0.0367(10) Uani 1 1 d . . . . .
C38 C 0.69390(19) 0.10894(17) 0.32401(17) 0.0357(10) Uani 1 1 d . . . . .
C39 C 0.6983(2) 0.06022(18) 0.29155(17) 0.0405(11) Uani 1 1 d . . . . .
C40 C 0.7538(2) 0.02676(18) 0.29751(19) 0.0498(12) Uani 1 1 d . . . . .
H40 H 0.7579 -0.0061 0.2756 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8021(2) 0.03976(19) 0.3337(2) 0.0496(12) Uani 1 1 d . . . . .
C42 C 0.7946(2) 0.08708(19) 0.36768(19) 0.0462(12) Uani 1 1 d . . . . .
H42 H 0.8269 0.0955 0.3940 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7405(2) 0.12217(16) 0.36376(17) 0.0380(10) Uani 1 1 d . . . . .
C44 C 0.7330(2) 0.17140(18) 0.40355(18) 0.0563(13) Uani 1 1 d . . . . .
H44A H 0.6930 0.1916 0.3955 0.084 Uiso 1 1 calc R U . . .
H44B H 0.7696 0.1971 0.3994 0.084 Uiso 1 1 calc R U . . .
H44C H 0.7317 0.1571 0.4413 0.084 Uiso 1 1 calc R U . . .
C45 C 0.6454(3) 0.0430(2) 0.2518(2) 0.0652(15) Uani 1 1 d . . . . .
H45A H 0.6577 0.0080 0.2332 0.098 Uiso 1 1 calc R U . . .
H45B H 0.6392 0.0728 0.2244 0.098 Uiso 1 1 calc R U . . .
H45C H 0.6052 0.0371 0.2720 0.098 Uiso 1 1 calc R U . . .
C46 C 0.8624(2) 0.0026(2) 0.3381(2) 0.0754(17) Uani 1 1 d . . . . .
H46A H 0.8915 0.0183 0.3659 0.113 Uiso 1 1 calc R U . . .
H46B H 0.8843 0.0016 0.3025 0.113 Uiso 1 1 calc R U . . .
H46C H 0.8499 -0.0356 0.3487 0.113 Uiso 1 1 calc R U . . .
C47 C 0.3835(3) 0.3396(3) 0.1182(2) 0.0843(18) Uani 1 1 d D U . . .
H47A H 0.3906 0.3033 0.0990 0.101 Uiso 1 1 calc R U . A 1
H47B H 0.4222 0.3633 0.1130 0.101 Uiso 1 1 calc R U . A 1
C48 C 0.3253(4) 0.3689(4) 0.0944(3) 0.135(3) Uani 0.5 1 d D U P B 1
H48A H 0.2949 0.3376 0.0874 0.161 Uiso 0.5 1 calc R U P B 1
H48B H 0.3072 0.3896 0.1262 0.161 Uiso 0.5 1 calc R U P B 1
C49 C 0.3155(15) 0.4032(12) 0.0530(11) 0.322(19) Uani 0.5 1 d D U P B 1
H49A H 0.3015 0.3788 0.0222 0.387 Uiso 0.5 1 calc R U P B 1
H49B H 0.3587 0.4174 0.0427 0.387 Uiso 0.5 1 calc R U P B 1
C50 C 0.2754(8) 0.4500(7) 0.0508(7) 0.143(6) Uani 0.5 1 d D U P B 1
H50A H 0.2778 0.4670 0.0142 0.215 Uiso 0.5 1 calc R U P B 1
H50B H 0.2892 0.4775 0.0784 0.215 Uiso 0.5 1 calc R U P B 1
H50C H 0.2310 0.4384 0.0583 0.215 Uiso 0.5 1 calc R U P B 1
C48' C 0.3253(4) 0.3689(4) 0.0944(3) 0.135(3) Uani 0.5 1 d . . P B 2
H48C H 0.3313 0.3708 0.0541 0.161 Uiso 0.5 1 calc R U P B 2
H48D H 0.2876 0.3444 0.1012 0.161 Uiso 0.5 1 calc R U P B 2
C49' C 0.3105(6) 0.4197(5) 0.1115(5) 0.086(4) Uani 0.5 1 d D U P B 2
H49C H 0.2658 0.4284 0.1003 0.103 Uiso 0.5 1 calc R U P B 2
H49D H 0.3121 0.4205 0.1521 0.103 Uiso 0.5 1 calc R U P B 2
C50' C 0.3468(9) 0.4567(8) 0.0932(8) 0.169(7) Uani 0.5 1 d D U P B 2
H50D H 0.3342 0.4934 0.1081 0.253 Uiso 0.5 1 calc R U P B 2
H50E H 0.3437 0.4576 0.0530 0.253 Uiso 0.5 1 calc R U P B 2
H50F H 0.3912 0.4483 0.1040 0.253 Uiso 0.5 1 calc R U P B 2
C51 C 0.1659(6) 0.2443(8) 0.3940(5) 0.148(6) Uani 0.5 1 d D U P . .
H51A H 0.1946 0.2777 0.3883 0.177 Uiso 0.5 1 calc R U P C 1
C51' C 0.1234(4) 0.2108(4) 0.3981(4) 0.054(2) Uani 0.5 1 d D U P D 2
H51B H 0.0827 0.2178 0.4191 0.064 Uiso 0.5 1 calc R U P D 2
C52 C 0.5908(3) 0.2600(3) 0.0542(2) 0.0840(17) Uani 1 1 d D U . E 2
H52 H 0.6078 0.2513 0.0917 0.101 Uiso 1 1 calc R U . E 2
C53 C 0.6860(3) 0.0630(2) 0.0615(2) 0.0749(16) Uani 1 1 d D U . F 2
H53 H 0.6667 0.0869 0.0911 0.090 Uiso 1 1 calc R U . F 2
C54 C 0.4942(11) 0.0220(10) 0.4644(10) 0.147(7) Uani 0.5 1 d . U P G 2
H54 H 0.5058 0.0113 0.4259 0.176 Uiso 0.5 1 calc R U P G 2
Cl1 Cl 0.2010(4) 0.1881(3) 0.4277(4) 0.120(3) Uani 0.5 1 d D U P D 1
Cl1' Cl 0.1868(3) 0.1668(3) 0.4219(3) 0.0807(15) Uani 0.5 1 d D U P D 2
Cl2 Cl 0.1202(3) 0.2263(2) 0.3391(3) 0.1059(18) Uani 0.5 1 d D U P D 1
Cl2' Cl 0.1457(2) 0.2484(2) 0.3380(2) 0.0855(14) Uani 0.5 1 d D U P D 2
Cl3 Cl 0.0949(3) 0.2559(2) 0.44715(19) 0.1304(17) Uani 0.5 1 d D U P D 1
Cl3' Cl 0.1308(3) 0.2899(3) 0.4393(3) 0.180(3) Uani 0.5 1 d D U P D 2
Cl4 Cl 0.6373(4) 0.2637(3) -0.0024(3) 0.169(3) Uani 0.5 1 d D U P H 1
Cl4' Cl 0.6468(4) 0.2336(3) 0.0106(3) 0.134(2) Uani 0.5 1 d D U P E 2
Cl5 Cl 0.5822(3) 0.3193(2) 0.09141(19) 0.1227(17) Uani 0.5 1 d D U P I 1
Cl5' Cl 0.5916(4) 0.3349(2) 0.0501(3) 0.186(3) Uani 0.5 1 d D U P E 2
Cl6 Cl 0.5144(4) 0.2483(4) 0.0180(3) 0.227(4) Uani 0.5 1 d D U P J 1
Cl6' Cl 0.5204(2) 0.2279(2) 0.0517(2) 0.1164(17) Uani 0.5 1 d D U P E 2
Cl7 Cl 0.7636(4) 0.0813(4) 0.0321(5) 0.122(3) Uani 0.5 1 d D U P K 1
Cl7' Cl 0.7492(5) 0.1032(3) 0.0410(5) 0.116(3) Uani 0.5 1 d D U P F 2
Cl8 Cl 0.6331(4) 0.0421(3) 0.0061(3) 0.0776(16) Uani 0.5 1 d D U P L 1
Cl8' Cl 0.6288(5) 0.0655(3) 0.0127(4) 0.121(3) Uani 0.5 1 d D U P F 2
Cl9 Cl 0.70173(8) 0.00027(7) 0.09688(7) 0.1042(6) Uani 1 1 d . . . . .
Cl10 Cl 0.5747(7) 0.0317(5) 0.4869(6) 0.358(6) Uani 0.5 1 d . U P . .
Cl11 Cl 0.4889(10) -0.0428(8) 0.4872(8) 0.427(9) Uani 0.5 1 d . U P . .
Cl12 Cl 0.4535(4) 0.0675(4) 0.4491(3) 0.240(3) Uani 0.5 1 d . U P . .
Cl13 Cl 0.7500 0.2500 0.28566(6) 0.0379(3) Uani 1 2 d S T P . .
Cl14 Cl 0.7500 0.2500 0.15287(6) 0.0407(4) Uani 1 2 d S T P . .
Cl15 Cl 0.61700(5) 0.16191(5) 0.15744(4) 0.0468(3) Uani 1 1 d . . . . .
N1 N 0.55875(14) 0.19563(12) 0.28542(13) 0.0307(8) Uani 1 1 d . . . . .
N2 N 0.63659(15) 0.14412(14) 0.32058(14) 0.0365(9) Uani 1 1 d . . . . .
O1 O 0.37277(13) 0.32958(12) 0.17663(12) 0.0448(8) Uani 1 1 d . . . . .
Pd1 Pd 0.67979(2) 0.20742(2) 0.22107(2) 0.02903(10) 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
C1 N2 1.337(5) . ?
C1 N1 1.339(4) . ?
C1 Pd1 1.969(4) . ?
C2 N2 1.463(5) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 N1 1.479(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C9 1.386(5) . ?
C4 C5 1.391(5) . ?
C4 N1 1.446(5) . ?
C5 C6 1.397(5) . ?
C5 C24 1.531(5) . ?
C6 C7 1.399(5) . ?
C6 C31 1.533(5) . ?
C7 C8 1.386(5) . ?
C7 O1 1.387(4) . ?
C8 C9 1.400(5) . ?
C8 C17 1.514(5) . ?
C9 C10 1.527(5) . ?
C10 C23 1.524(5) . ?
C10 C11 1.526(5) . ?
C10 H10 0.9900 . ?
C11 C12 1.387(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.520(6) . ?
C17 C18 1.536(6) . ?
C17 H17 0.9900 . ?
C18 C19 1.377(6) . ?
C18 C23 1.407(5) . ?
C19 C20 1.397(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.376(6) . ?
C20 H20 0.9400 . ?
C21 C22 1.397(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9400 . ?
C24 C25 1.533(6) . ?
C24 C37 1.534(5) . ?
C24 H24 0.9900 . ?
C25 C26 1.370(6) . ?
C25 C30 1.393(6) . ?
C26 C27 1.388(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9400 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.524(6) . ?
C31 C32 1.521(6) . ?
C31 H31 0.9900 . ?
C32 C33 1.386(6) . ?
C32 C37 1.390(6) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.369(7) . ?
C34 H34 0.9400 . ?
C35 C36 1.392(6) . ?
C35 H35 0.9400 . ?
C36 C37 1.374(6) . ?
C36 H36 0.9400 . ?
C38 C39 1.389(6) . ?
C38 C43 1.390(5) . ?
C38 N2 1.442(5) . ?
C39 C40 1.393(6) . ?
C39 C45 1.506(6) . ?
C40 C41 1.357(6) . ?
C40 H40 0.9400 . ?
C41 C42 1.389(6) . ?
C41 C46 1.520(6) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9400 . ?
C43 C44 1.510(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 O1 1.445(6) . ?
C47 C48 1.495(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.300(17) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.374(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C49' C50' 1.228(16) . ?
C49' H49C 0.9800 . ?
C49' H49D 0.9800 . ?
C50' H50D 0.9700 . ?
C50' H50E 0.9700 . ?
C50' H50F 0.9700 . ?
C51 C51' 1.181(18) . ?
C51 Cl2' 1.415(15) . ?
C51 Cl2 1.678(14) . ?
C51 Cl3' 1.690(14) . ?
C51 Cl1 1.711(15) . ?
C51 Cl3 1.961(11) . ?
C51 Cl1' 1.99(2) . ?
C51 H51A 0.9900 . ?
C51' Cl2' 1.758(9) . ?
C51' Cl1' 1.760(10) . ?
C51' Cl3' 2.112(10) . ?
C51' H51B 0.9900 . ?
C52 Cl6' 1.634(7) . ?
C52 Cl4' 1.679(9) . ?
C52 Cl5' 1.763(8) . ?
C52 H52 0.9900 . ?
C53 Cl8' 1.666(10) . ?
C53 Cl7' 1.681(10) . ?
C53 Cl9 1.733(6) . ?
C53 H53 0.9900 . ?
C54 Cl12 1.41(2) . ?
C54 Cl11 1.62(2) . ?
C54 Cl10 1.76(2) . ?
C54 H54 0.9900 . ?
Cl13 Pd1 2.3472(9) 2_655 ?
Cl13 Pd1 2.3472(9) . ?
Cl14 Pd1 2.4057(10) 2_655 ?
Cl14 Pd1 2.4057(10) . ?
Cl15 Pd1 2.2720(11) . ?

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
N2 C1 N1 109.1(3) . . ?
N2 C1 Pd1 125.9(3) . . ?
N1 C1 Pd1 124.8(3) . . ?
N2 C2 C3 102.2(3) . . ?
N2 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
N1 C3 C2 102.2(3) . . ?
N1 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 119.6(3) . . ?
C9 C4 N1 121.9(3) . . ?
C5 C4 N1 117.4(3) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 C24 127.3(3) . . ?
C6 C5 C24 112.3(3) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C31 113.5(3) . . ?
C7 C6 C31 126.5(4) . . ?
C8 C7 O1 120.5(4) . . ?
C8 C7 C6 119.7(4) . . ?
O1 C7 C6 119.7(4) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 C17 126.6(4) . . ?
C9 C8 C17 113.1(3) . . ?
C4 C9 C8 120.3(4) . . ?
C4 C9 C10 126.8(3) . . ?
C8 C9 C10 112.8(3) . . ?
C23 C10 C11 107.0(3) . . ?
C23 C10 C9 104.6(3) . . ?
C11 C10 C9 105.5(3) . . ?
C23 C10 H10 113.0 . . ?
C11 C10 H10 113.0 . . ?
C9 C10 H10 113.0 . . ?
C12 C11 C16 120.1(4) . . ?
C12 C11 C10 126.4(4) . . ?
C16 C11 C10 113.5(4) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 C17 127.2(4) . . ?
C11 C16 C17 112.3(4) . . ?
C8 C17 C16 105.6(3) . . ?
C8 C17 C18 106.4(3) . . ?
C16 C17 C18 106.2(3) . . ?
C8 C17 H17 112.7 . . ?
C16 C17 H17 112.7 . . ?
C18 C17 H17 112.7 . . ?
C19 C18 C23 119.5(4) . . ?
C19 C18 C17 128.0(4) . . ?
C23 C18 C17 112.5(4) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 120.8(4) . . ?
C22 C23 C10 126.3(4) . . ?
C18 C23 C10 112.8(3) . . ?
C5 C24 C25 107.0(3) . . ?
C5 C24 C37 104.6(3) . . ?
C25 C24 C37 106.4(3) . . ?
C5 C24 H24 112.8 . . ?
C25 C24 H24 112.8 . . ?
C37 C24 H24 112.8 . . ?
C26 C25 C30 120.6(4) . . ?
C26 C25 C24 127.0(4) . . ?
C30 C25 C24 112.3(4) . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 120.0(4) . . ?
C25 C30 C31 113.8(4) . . ?
C29 C30 C31 126.2(4) . . ?
C32 C31 C30 105.7(3) . . ?
C32 C31 C6 104.5(3) . . ?
C30 C31 C6 105.9(3) . . ?
C32 C31 H31 113.3 . . ?
C30 C31 H31 113.3 . . ?
C6 C31 H31 113.3 . . ?
C33 C32 C37 119.6(4) . . ?
C33 C32 C31 126.4(4) . . ?
C37 C32 C31 114.0(4) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 C24 126.7(4) . . ?
C32 C37 C24 112.3(4) . . ?
C39 C38 C43 121.8(4) . . ?
C39 C38 N2 119.5(4) . . ?
C43 C38 N2 118.4(4) . . ?
C38 C39 C40 117.4(4) . . ?
C38 C39 C45 122.2(4) . . ?
C40 C39 C45 120.4(4) . . ?
C41 C40 C39 122.6(4) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 C41 C42 118.5(4) . . ?
C40 C41 C46 120.9(5) . . ?
C42 C41 C46 120.6(5) . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C38 117.8(4) . . ?
C42 C43 C44 119.6(4) . . ?
C38 C43 C44 122.6(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 109.0(5) . . ?
O1 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
O1 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C49 C48 C47 134.8(15) . . ?
C49 C48 H48A 103.5 . . ?
C47 C48 H48A 103.5 . . ?
C49 C48 H48B 103.5 . . ?
C47 C48 H48B 103.5 . . ?
H48A C48 H48B 105.3 . . ?
C48 C49 C50 128(2) . . ?
C48 C49 H49A 105.2 . . ?
C50 C49 H49A 105.2 . . ?
C48 C49 H49B 105.2 . . ?
C50 C49 H49B 105.2 . . ?
H49A C49 H49B 106.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50' C49' H49C 108.9 . . ?
C50' C49' H49D 108.9 . . ?
H49C C49' H49D 107.8 . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C51' C51 Cl2' 84.7(9) . . ?
C51' C51 Cl3' 93.0(8) . . ?
Cl2' C51 Cl3' 116.6(10) . . ?
Cl2 C51 Cl1 114.5(11) . . ?
Cl2 C51 Cl3 97.6(7) . . ?
Cl1 C51 Cl3 96.4(8) . . ?
C51' C51 Cl1' 61.3(8) . . ?
Cl2' C51 Cl1' 116.5(10) . . ?
Cl3' C51 Cl1' 117.1(8) . . ?
Cl2 C51 H51A 115.2 . . ?
Cl1 C51 H51A 115.2 . . ?
Cl3 C51 H51A 115.2 . . ?
C51 C51' Cl2' 53.3(7) . . ?
C51 C51' Cl1' 82.6(9) . . ?
Cl2' C51' Cl1' 111.7(6) . . ?
C51 C51' Cl3' 53.1(7) . . ?
Cl2' C51' Cl3' 85.7(4) . . ?
Cl1' C51' Cl3' 108.2(5) . . ?
C51 C51' H51B 123.9 . . ?
Cl2' C51' H51B 123.9 . . ?
Cl1' C51' H51B 123.9 . . ?
Cl3' C51' H51B 71.1 . . ?
Cl6' C52 Cl4' 114.5(5) . . ?
Cl6' C52 Cl5' 117.8(5) . . ?
Cl4' C52 Cl5' 109.1(5) . . ?
Cl6' C52 H52 104.6 . . ?
Cl4' C52 H52 104.6 . . ?
Cl5' C52 H52 104.6 . . ?
Cl8' C53 Cl7' 108.5(6) . . ?
Cl8' C53 Cl9 120.6(5) . . ?
Cl7' C53 Cl9 118.6(5) . . ?
Cl8' C53 H53 101.8 . . ?
Cl7' C53 H53 101.8 . . ?
Cl9 C53 H53 101.8 . . ?
Cl12 C54 Cl11 139.6(17) . . ?
Cl12 C54 Cl10 122.9(16) . . ?
Cl11 C54 Cl10 94.6(15) . . ?
Cl12 C54 H54 95.4 . . ?
Cl11 C54 H54 95.4 . . ?
Cl10 C54 H54 95.4 . . ?
C51' Cl1' C51 36.1(5) . . ?
C51 Cl2' C51' 42.0(7) . . ?
C51 Cl3' C51' 34.0(6) . . ?
Pd1 Cl13 Pd1 96.93(5) 2_655 . ?
Pd1 Cl14 Pd1 93.83(5) 2_655 . ?
C1 N1 C4 130.2(3) . . ?
C1 N1 C3 111.3(3) . . ?
C4 N1 C3 118.3(3) . . ?
C1 N2 C38 126.6(3) . . ?
C1 N2 C2 112.5(3) . . ?
C38 N2 C2 119.0(3) . . ?
C7 O1 C47 112.1(3) . . ?
C1 Pd1 Cl15 88.03(11) . . ?
C1 Pd1 Cl13 93.24(11) . . ?
Cl15 Pd1 Cl13 176.24(3) . . ?
C1 Pd1 Cl14 175.30(11) . . ?
Cl15 Pd1 Cl14 94.36(4) . . ?
Cl13 Pd1 Cl14 84.62(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 15.7(4) . . . . ?
C9 C4 C5 C6 -0.7(6) . . . . ?
N1 C4 C5 C6 167.0(3) . . . . ?
C9 C4 C5 C24 -177.6(4) . . . . ?
N1 C4 C5 C24 -9.9(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C24 C5 C6 C7 177.6(3) . . . . ?
C4 C5 C6 C31 -175.2(3) . . . . ?
C24 C5 C6 C31 2.1(5) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C31 C6 C7 C8 174.4(4) . . . . ?
C5 C6 C7 O1 -178.1(3) . . . . ?
C31 C6 C7 O1 -3.2(6) . . . . ?
O1 C7 C8 C9 178.8(3) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
O1 C7 C8 C17 2.9(6) . . . . ?
C6 C7 C8 C17 -174.8(4) . . . . ?
C5 C4 C9 C8 1.4(6) . . . . ?
N1 C4 C9 C8 -165.8(3) . . . . ?
C5 C4 C9 C10 178.5(3) . . . . ?
N1 C4 C9 C10 11.4(6) . . . . ?
C7 C8 C9 C4 -1.6(6) . . . . ?
C17 C8 C9 C4 174.8(3) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C17 C8 C9 C10 -2.7(5) . . . . ?
C4 C9 C10 C23 -118.6(4) . . . . ?
C8 C9 C10 C23 58.7(4) . . . . ?
C4 C9 C10 C11 128.7(4) . . . . ?
C8 C9 C10 C11 -54.0(4) . . . . ?
C23 C10 C11 C12 126.3(4) . . . . ?
C9 C10 C11 C12 -122.6(4) . . . . ?
C23 C10 C11 C16 -54.7(4) . . . . ?
C9 C10 C11 C16 56.3(4) . . . . ?
C16 C11 C12 C13 -1.2(6) . . . . ?
C10 C11 C12 C13 177.7(4) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
C14 C15 C16 C17 -176.2(4) . . . . ?
C12 C11 C16 C15 1.3(6) . . . . ?
C10 C11 C16 C15 -177.7(4) . . . . ?
C12 C11 C16 C17 177.8(4) . . . . ?
C10 C11 C16 C17 -1.2(5) . . . . ?
C7 C8 C17 C16 -125.5(4) . . . . ?
C9 C8 C17 C16 58.4(4) . . . . ?
C7 C8 C17 C18 122.0(4) . . . . ?
C9 C8 C17 C18 -54.2(4) . . . . ?
C15 C16 C17 C8 120.4(4) . . . . ?
C11 C16 C17 C8 -55.9(4) . . . . ?
C15 C16 C17 C18 -127.0(4) . . . . ?
C11 C16 C17 C18 56.8(4) . . . . ?
C8 C17 C18 C19 -124.3(4) . . . . ?
C16 C17 C18 C19 123.5(4) . . . . ?
C8 C17 C18 C23 55.0(4) . . . . ?
C16 C17 C18 C23 -57.2(4) . . . . ?
C23 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 178.4(4) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C18 -1.7(6) . . . . ?
C21 C22 C23 C10 -179.9(4) . . . . ?
C19 C18 C23 C22 2.3(6) . . . . ?
C17 C18 C23 C22 -177.1(4) . . . . ?
C19 C18 C23 C10 -179.2(4) . . . . ?
C17 C18 C23 C10 1.4(5) . . . . ?
C11 C10 C23 C22 -127.5(4) . . . . ?
C9 C10 C23 C22 120.9(4) . . . . ?
C11 C10 C23 C18 54.1(4) . . . . ?
C9 C10 C23 C18 -57.5(4) . . . . ?
C4 C5 C24 C25 -128.6(4) . . . . ?
C6 C5 C24 C25 54.3(4) . . . . ?
C4 C5 C24 C37 118.8(4) . . . . ?
C6 C5 C24 C37 -58.3(4) . . . . ?
C5 C24 C25 C26 126.3(4) . . . . ?
C37 C24 C25 C26 -122.4(4) . . . . ?
C5 C24 C25 C30 -56.3(4) . . . . ?
C37 C24 C25 C30 55.0(4) . . . . ?
C30 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C26 C27 175.8(4) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C24 C25 C30 C29 -177.4(4) . . . . ?
C26 C25 C30 C31 178.6(4) . . . . ?
C24 C25 C30 C31 1.1(5) . . . . ?
C28 C29 C30 C25 1.1(6) . . . . ?
C28 C29 C30 C31 -177.2(4) . . . . ?
C25 C30 C31 C32 -56.0(4) . . . . ?
C29 C30 C31 C32 122.4(4) . . . . ?
C25 C30 C31 C6 54.6(4) . . . . ?
C29 C30 C31 C6 -127.1(4) . . . . ?
C5 C6 C31 C32 54.9(4) . . . . ?
C7 C6 C31 C32 -120.3(4) . . . . ?
C5 C6 C31 C30 -56.5(4) . . . . ?
C7 C6 C31 C30 128.4(4) . . . . ?
C30 C31 C32 C33 -123.7(4) . . . . ?
C6 C31 C32 C33 124.9(4) . . . . ?
C30 C31 C32 C37 55.0(4) . . . . ?
C6 C31 C32 C37 -56.5(4) . . . . ?
C37 C32 C33 C34 1.0(7) . . . . ?
C31 C32 C33 C34 179.5(4) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C35 C36 C37 C32 0.4(7) . . . . ?
C35 C36 C37 C24 180.0(4) . . . . ?
C33 C32 C37 C36 -1.0(6) . . . . ?
C31 C32 C37 C36 -179.7(4) . . . . ?
C33 C32 C37 C24 179.3(4) . . . . ?
C31 C32 C37 C24 0.6(5) . . . . ?
C5 C24 C37 C36 -122.7(4) . . . . ?
C25 C24 C37 C36 124.3(4) . . . . ?
C5 C24 C37 C32 57.0(4) . . . . ?
C25 C24 C37 C32 -56.1(4) . . . . ?
C43 C38 C39 C40 -4.4(6) . . . . ?
N2 C38 C39 C40 -178.2(4) . . . . ?
C43 C38 C39 C45 174.8(4) . . . . ?
N2 C38 C39 C45 1.0(6) . . . . ?
C38 C39 C40 C41 0.7(7) . . . . ?
C45 C39 C40 C41 -178.5(4) . . . . ?
C39 C40 C41 C42 2.7(7) . . . . ?
C39 C40 C41 C46 -178.8(4) . . . . ?
C40 C41 C42 C43 -2.7(7) . . . . ?
C46 C41 C42 C43 178.8(4) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C41 C42 C43 C44 177.0(4) . . . . ?
C39 C38 C43 C42 4.4(6) . . . . ?
N2 C38 C43 C42 178.3(4) . . . . ?
C39 C38 C43 C44 -173.3(4) . . . . ?
N2 C38 C43 C44 0.5(6) . . . . ?
O1 C47 C48 C49 153(2) . . . . ?
C47 C48 C49 C50 -140(2) . . . . ?
Cl2 C51 C51' Cl2' -1.7(6) . . . . ?
Cl3' C51 C51' Cl2' 116.4(10) . . . . ?
Cl1 C51 C51' Cl2' -132.3(9) . . . . ?
Cl3 C51 C51' Cl2' 121.2(7) . . . . ?
Cl1' C51 C51' Cl2' -124.2(7) . . . . ?
Cl2' C51 C51' Cl1' 124.2(7) . . . . ?
Cl2 C51 C51' Cl1' 122.5(6) . . . . ?
Cl3' C51 C51' Cl1' -119.4(7) . . . . ?
Cl1 C51 C51' Cl1' -8.2(6) . . . . ?
Cl3 C51 C51' Cl1' -114.6(6) . . . . ?
Cl2' C51 C51' Cl3' -116.4(10) . . . . ?
Cl2 C51 C51' Cl3' -118.1(8) . . . . ?
Cl1 C51 C51' Cl3' 111.2(8) . . . . ?
Cl3 C51 C51' Cl3' 4.8(6) . . . . ?
Cl1' C51 C51' Cl3' 119.4(7) . . . . ?
Cl2' C51' Cl1' C51 45.5(7) . . . . ?
Cl3' C51' Cl1' C51 -47.1(7) . . . . ?
Cl2 C51 Cl2' C51' 3.3(12) . . . . ?
Cl3' C51 Cl2' C51' -90.7(10) . . . . ?
Cl1 C51 Cl2' C51' 67.2(14) . . . . ?
Cl3 C51 Cl2' C51' -53.0(8) . . . . ?
Cl1' C51 Cl2' C51' 54.2(9) . . . . ?
Cl1' C51' Cl2' C51 -62.0(10) . . . . ?
Cl3' C51' Cl2' C51 45.9(9) . . . . ?
Cl2' C51 Cl3' C51' 85.6(11) . . . . ?
Cl2 C51 Cl3' C51' 56.7(9) . . . . ?
Cl1 C51 Cl3' C51' -76.1(12) . . . . ?
Cl3 C51 Cl3' C51' -7.3(9) . . . . ?
Cl1' C51 Cl3' C51' -59.1(9) . . . . ?
N2 C1 N1 C4 -177.3(4) . . . . ?
Pd1 C1 N1 C4 8.1(6) . . . . ?
N2 C1 N1 C3 7.4(4) . . . . ?
Pd1 C1 N1 C3 -167.2(3) . . . . ?
C9 C4 N1 C1 -82.4(5) . . . . ?
C5 C4 N1 C1 110.2(4) . . . . ?
C9 C4 N1 C3 92.6(5) . . . . ?
C5 C4 N1 C3 -74.8(5) . . . . ?
C2 C3 N1 C1 -14.9(4) . . . . ?
C2 C3 N1 C4 169.1(3) . . . . ?
N1 C1 N2 C38 168.0(4) . . . . ?
Pd1 C1 N2 C38 -17.5(6) . . . . ?
N1 C1 N2 C2 4.1(5) . . . . ?
Pd1 C1 N2 C2 178.6(3) . . . . ?
C39 C38 N2 C1 -73.6(5) . . . . ?
C43 C38 N2 C1 112.3(5) . . . . ?
C39 C38 N2 C2 89.4(5) . . . . ?
C43 C38 N2 C2 -84.7(5) . . . . ?
C3 C2 N2 C1 -13.0(5) . . . . ?
C3 C2 N2 C38 -178.3(4) . . . . ?
C8 C7 O1 C47 96.9(5) . . . . ?
C6 C7 O1 C47 -85.5(5) . . . . ?
C48 C47 O1 C7 173.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C44 H44C Cl7 0.97 2.82 3.753(12) 160.7 7_756
C44 H44C Cl7' 0.97 2.74 3.697(12) 167.6 7_756

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4



