# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_ssa423
_audit_creation_date             2013-11-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4709)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H30 Cl2 N2 O4 Pd, C H2 Cl2'
_chemical_formula_sum            'C32 H32 Cl4 N2 O4 Pd'
_chemical_formula_weight         756.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.82920(7)
_cell_length_b                   19.22488(15)
_cell_length_c                   15.69535(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.2215(6)
_cell_angle_gamma                90
_cell_volume                     3267.59(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      73.850
_cell_measurement_theta_min      3.756
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.910
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.942
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6165
_reflns_number_total             6673
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+2.4542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.13216(17) 0.53781(10) 0.26455(11) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.2457(2) 0.55184(11) 0.24822(14) 0.0270(4) Uani 1 1 d . . . . .
Pd1 Pd -0.00606(2) 0.55390(2) 0.17767(2) 0.02795(7) Uani 1 1 d . . . . .
O1 O 0.32961(14) 0.55803(8) 0.31060(10) 0.0318(3) Uani 1 1 d . . . . .
Cl2 Cl -0.16324(5) 0.57115(3) 0.08201(4) 0.04194(14) Uani 1 1 d . . . . .
O2 O -0.0614(2) 0.43148(12) 0.32292(13) 0.0578(6) Uani 1 1 d . . . . .
C2 C 0.3056(2) 0.56144(11) 0.16538(14) 0.0280(4) Uani 1 1 d . . . . .
N2 N -0.03978(19) 0.44913(10) 0.17474(14) 0.0341(4) Uani 1 1 d . . . . .
C3 C 0.2602(2) 0.56070(13) 0.08263(15) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.1758 0.5534 0.0718 0.041 Uiso 1 1 calc R . . . .
O3 O 0.6312(2) 0.83392(11) 0.37702(15) 0.0584(5) Uani 1 1 d . . . . .
Cl3 Cl 0.03173(7) 0.67034(3) 0.18394(5) 0.05021(16) Uani 1 1 d . . . . .
O4 O 0.6860(3) 0.32680(14) 0.4119(2) 0.0849(8) Uani 1 1 d . . . . .
C4 C 0.3420(2) 0.57098(14) 0.01642(16) 0.0398(5) Uani 1 1 d . . . . .
H4 H 0.3129 0.5709 -0.0401 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4667(2) 0.58146(14) 0.03261(16) 0.0407(6) Uani 1 1 d . . . . .
H5 H 0.5208 0.5891 -0.0131 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5127(2) 0.58088(14) 0.11475(16) 0.0389(5) Uani 1 1 d . . . . .
H6 H 0.5974 0.5873 0.1253 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4309(2) 0.57065(12) 0.18132(14) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.4563(2) 0.56796(13) 0.27597(15) 0.0322(5) Uani 1 1 d . . . . .
C9 C 0.5051(2) 0.63744(14) 0.30813(15) 0.0341(5) Uani 1 1 d . . . . .
C10 C 0.6261(2) 0.65637(15) 0.28996(19) 0.0453(6) Uani 1 1 d . . . . .
H10 H 0.6780 0.6244 0.2623 0.054 Uiso 1 1 calc R . . . .
C11 C 0.6717(2) 0.72132(15) 0.31181(19) 0.0463(6) Uani 1 1 d . . . . .
H11 H 0.7535 0.7334 0.2985 0.056 Uiso 1 1 calc R . . . .
C12 C 0.5965(3) 0.76807(14) 0.35313(17) 0.0430(6) Uani 1 1 d . . . . .
C13 C 0.4774(3) 0.74912(16) 0.3744(2) 0.0553(8) Uani 1 1 d . . . . .
H13 H 0.4270 0.7802 0.4046 0.066 Uiso 1 1 calc R . . . .
C14 C 0.4321(3) 0.68443(15) 0.35119(19) 0.0474(6) Uani 1 1 d . . . . .
H14 H 0.3505 0.6724 0.3650 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5295(2) 0.50512(14) 0.30641(16) 0.0371(5) Uani 1 1 d . . . . .
C16 C 0.5380(3) 0.44545(14) 0.2581(2) 0.0502(7) Uani 1 1 d . . . . .
H16 H 0.5079 0.4457 0.2019 0.060 Uiso 1 1 calc R . . . .
C17 C 0.5906(3) 0.38442(16) 0.2911(2) 0.0596(8) Uani 1 1 d . . . . .
H17 H 0.5955 0.3442 0.2571 0.072 Uiso 1 1 calc R . . . .
C18 C 0.6348(3) 0.38364(17) 0.3728(2) 0.0586(8) Uani 1 1 d . . . . .
C19 C 0.6289(4) 0.44299(18) 0.4205(2) 0.0663(10) Uani 1 1 d . . . . .
H19 H 0.6608 0.4428 0.4763 0.080 Uiso 1 1 calc R . . . .
C20 C 0.5770(3) 0.50324(17) 0.3885(2) 0.0536(7) Uani 1 1 d . . . . .
H20 H 0.5738 0.5433 0.4227 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7442(3) 0.85996(19) 0.3471(3) 0.0708(10) Uani 1 1 d . . . . .
H21A H 0.7435 0.8603 0.2853 0.106 Uiso 1 1 calc GR . . . .
H21B H 0.8110 0.8306 0.3673 0.106 Uiso 1 1 calc GR . . . .
H21C H 0.7560 0.9070 0.3681 0.106 Uiso 1 1 calc GR . . . .
C22 C 0.6722(4) 0.2609(2) 0.3722(4) 0.0973(17) Uani 1 1 d . . . . .
H22A H 0.7110 0.2618 0.3166 0.146 Uiso 1 1 calc GR . . . .
H22B H 0.5850 0.2504 0.3657 0.146 Uiso 1 1 calc GR . . . .
H22C H 0.7111 0.2255 0.4072 0.146 Uiso 1 1 calc GR . . . .
C24 C -0.0457(2) 0.50203(16) 0.34924(17) 0.0470(6) Uani 1 1 d . . . . .
H24A H -0.0832 0.5080 0.4055 0.056 Uiso 1 1 calc R . . . .
H24B H -0.0901 0.5323 0.3093 0.056 Uiso 1 1 calc R . . . .
C25 C -0.0597(2) 0.40839(14) 0.24273(18) 0.0432(6) Uani 1 1 d . . . . .
C26 C -0.0805(3) 0.33737(16) 0.2341(2) 0.0590(8) Uani 1 1 d . . . . .
H26 H -0.0925 0.3095 0.2826 0.071 Uiso 1 1 calc R . . . .
C27 C -0.0834(3) 0.30837(16) 0.1550(3) 0.0636(9) Uani 1 1 d . . . . .
H27 H -0.0990 0.2606 0.1485 0.076 Uiso 1 1 calc R . . . .
C28 C -0.0632(3) 0.34977(15) 0.0842(2) 0.0546(7) Uani 1 1 d . . . . .
H28 H -0.0643 0.3308 0.0290 0.066 Uiso 1 1 calc R . . . .
C29 C -0.0417(2) 0.41865(14) 0.09703(18) 0.0412(6) Uani 1 1 d . . . . .
H29 H -0.0274 0.4468 0.0491 0.049 Uiso 1 1 calc R . . . .
C30 C 0.0891(2) 0.52532(13) 0.35383(14) 0.0355(5) Uani 1 1 d . . . . .
C31 C 0.0916(3) 0.59351(16) 0.40368(17) 0.0481(6) Uani 1 1 d . . . . .
H31A H 0.1757 0.6108 0.4065 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.0612 0.5855 0.4609 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.0396 0.6275 0.3753 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.1656(3) 0.46798(16) 0.39707(17) 0.0456(6) Uani 1 1 d . . . . .
H32A H 0.1682 0.4274 0.3605 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.1279 0.4556 0.4510 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.2489 0.4847 0.4071 0.068 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.11188(12) 0.29315(5) 0.49414(9) 0.1006(4) Uani 1 1 d . . . . .
Cl4 Cl 0.34667(10) 0.30529(7) 0.41094(10) 0.1033(4) Uani 1 1 d . . . . .
C33 C 0.2248(4) 0.2520(2) 0.4353(3) 0.0866(13) Uani 1 1 d . . . . .
H33A H 0.2555 0.2118 0.4675 0.104 Uiso 1 1 calc R . . . .
H33B H 0.1880 0.2346 0.3822 0.104 Uiso 1 1 calc R . . . .


_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
N1 C1 1.285(3) . ?
N1 Pd1 2.0444(19) . ?
N1 C30 1.498(3) . ?
C1 O1 1.339(3) . ?
C1 C2 1.467(3) . ?
Pd1 Cl2 2.2894(6) . ?
Pd1 N2 2.0475(19) . ?
Pd1 Cl3 2.2777(7) . ?
O1 C8 1.490(3) . ?
O2 C24 1.428(4) . ?
O2 C25 1.335(4) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
N2 C25 1.342(3) . ?
N2 C29 1.353(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.382(3) . ?
O3 C12 1.373(3) . ?
O3 C21 1.404(4) . ?
O4 C18 1.370(4) . ?
O4 C22 1.419(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.387(3) . ?
C7 C8 1.511(3) . ?
C8 C9 1.522(3) . ?
C8 C15 1.521(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.379(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.377(4) . ?
C12 C13 1.382(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(4) . ?
C15 C20 1.385(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.402(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.367(5) . ?
C18 C19 1.366(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C30 1.528(3) . ?
C25 C26 1.390(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.361(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.359(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.527(4) . ?
C30 C32 1.536(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
Cl1 C33 1.727(4) . ?
Cl4 C33 1.716(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Pd1 122.24(15) . . ?
C1 N1 C30 121.46(19) . . ?
C30 N1 Pd1 114.72(14) . . ?
N1 C1 O1 121.3(2) . . ?
N1 C1 C2 129.0(2) . . ?
O1 C1 C2 109.60(19) . . ?
N1 Pd1 Cl2 179.02(5) . . ?
N1 Pd1 N2 89.78(8) . . ?
N1 Pd1 Cl3 89.36(6) . . ?
N2 Pd1 Cl2 89.75(6) . . ?
N2 Pd1 Cl3 178.81(6) . . ?
Cl3 Pd1 Cl2 91.09(2) . . ?
C1 O1 C8 111.61(17) . . ?
C25 O2 C24 125.9(2) . . ?
C3 C2 C1 132.2(2) . . ?
C3 C2 C7 120.8(2) . . ?
C7 C2 C1 106.94(19) . . ?
C25 N2 Pd1 125.84(18) . . ?
C25 N2 C29 117.5(2) . . ?
C29 N2 Pd1 116.64(17) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C12 O3 C21 118.4(2) . . ?
C18 O4 C22 118.3(3) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C8 110.29(19) . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 C8 129.1(2) . . ?
O1 C8 C7 101.44(17) . . ?
O1 C8 C9 108.08(18) . . ?
O1 C8 C15 105.28(18) . . ?
C7 C8 C9 111.0(2) . . ?
C7 C8 C15 115.4(2) . . ?
C15 C8 C9 114.39(19) . . ?
C10 C9 C8 119.2(2) . . ?
C14 C9 C8 122.6(2) . . ?
C14 C9 C10 118.1(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
O3 C12 C11 124.6(2) . . ?
O3 C12 C13 115.6(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C8 121.6(2) . . ?
C16 C15 C20 117.7(3) . . ?
C20 C15 C8 120.2(2) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 O4 124.6(3) . . ?
C19 C18 O4 116.1(3) . . ?
C19 C18 C17 119.2(3) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C24 H24A 108.8 . . ?
O2 C24 H24B 108.8 . . ?
O2 C24 C30 113.9(2) . . ?
H24A C24 H24B 107.7 . . ?
C30 C24 H24A 108.8 . . ?
C30 C24 H24B 108.8 . . ?
O2 C25 N2 124.0(2) . . ?
O2 C25 C26 114.5(3) . . ?
N2 C25 C26 121.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 117.9(3) . . ?
C29 C28 H28 121.0 . . ?
N2 C29 C28 123.9(3) . . ?
N2 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
N1 C30 C24 107.69(19) . . ?
N1 C30 C31 109.7(2) . . ?
N1 C30 C32 111.04(19) . . ?
C24 C30 C32 108.9(2) . . ?
C31 C30 C24 106.9(2) . . ?
C31 C30 C32 112.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 H33A 109.0 . . ?
Cl1 C33 H33B 109.0 . . ?
Cl4 C33 Cl1 113.1(2) . . ?
Cl4 C33 H33A 109.0 . . ?
Cl4 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?

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
N1 C1 O1 C8 174.8(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N1 C1 C2 C7 -175.7(2) . . . . ?
C1 N1 C30 C24 -173.6(2) . . . . ?
C1 N1 C30 C31 70.4(3) . . . . ?
C1 N1 C30 C32 -54.4(3) . . . . ?
C1 O1 C8 C7 3.1(2) . . . . ?
C1 O1 C8 C9 119.9(2) . . . . ?
C1 O1 C8 C15 -117.5(2) . . . . ?
C1 C2 C3 C4 -179.4(2) . . . . ?
C1 C2 C7 C6 179.8(2) . . . . ?
C1 C2 C7 C8 -0.5(3) . . . . ?
Pd1 N1 C1 O1 162.83(15) . . . . ?
Pd1 N1 C1 C2 -19.1(3) . . . . ?
Pd1 N1 C30 C24 20.5(2) . . . . ?
Pd1 N1 C30 C31 -95.6(2) . . . . ?
Pd1 N1 C30 C32 139.60(18) . . . . ?
Pd1 N2 C25 O2 0.8(4) . . . . ?
Pd1 N2 C25 C26 -179.3(2) . . . . ?
Pd1 N2 C29 C28 -179.8(2) . . . . ?
O1 C1 C2 C3 -179.4(2) . . . . ?
O1 C1 C2 C7 2.6(2) . . . . ?
O1 C8 C9 C10 175.0(2) . . . . ?
O1 C8 C9 C14 -8.4(3) . . . . ?
O1 C8 C15 C16 91.4(3) . . . . ?
O1 C8 C15 C20 -80.6(3) . . . . ?
O2 C24 C30 N1 76.4(3) . . . . ?
O2 C24 C30 C31 -165.7(2) . . . . ?
O2 C24 C30 C32 -44.1(3) . . . . ?
O2 C25 C26 C27 178.6(3) . . . . ?
C2 C1 O1 C8 -3.6(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C7 C8 O1 -1.4(2) . . . . ?
C2 C7 C8 C9 -116.1(2) . . . . ?
C2 C7 C8 C15 111.8(2) . . . . ?
N2 C25 C26 C27 -1.4(5) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C3 C2 C7 C8 -178.9(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
O3 C12 C13 C14 178.3(3) . . . . ?
O4 C18 C19 C20 -178.7(3) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C6 C7 C8 O1 178.2(2) . . . . ?
C6 C7 C8 C9 63.6(3) . . . . ?
C6 C7 C8 C15 -68.6(3) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C7 C8 C9 C10 -74.6(3) . . . . ?
C7 C8 C9 C14 102.0(3) . . . . ?
C7 C8 C15 C16 -19.6(3) . . . . ?
C7 C8 C15 C20 168.5(2) . . . . ?
C8 C9 C10 C11 174.7(3) . . . . ?
C8 C9 C14 C13 -175.5(3) . . . . ?
C8 C15 C16 C17 -170.9(3) . . . . ?
C8 C15 C20 C19 171.2(3) . . . . ?
C9 C8 C15 C16 -150.1(3) . . . . ?
C9 C8 C15 C20 37.9(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
C10 C11 C12 O3 -179.3(3) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C12 C13 C14 C9 1.2(5) . . . . ?
C14 C9 C10 C11 -2.0(4) . . . . ?
C15 C8 C9 C10 58.1(3) . . . . ?
C15 C8 C9 C14 -125.3(3) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C15 C20 C19 -1.0(5) . . . . ?
C16 C17 C18 O4 178.9(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C21 O3 C12 C11 9.8(4) . . . . ?
C21 O3 C12 C13 -171.2(3) . . . . ?
C22 O4 C18 C17 -12.5(5) . . . . ?
C22 O4 C18 C19 167.5(3) . . . . ?
C24 O2 C25 N2 1.5(4) . . . . ?
C24 O2 C25 C26 -178.4(3) . . . . ?
C25 O2 C24 C30 -81.3(3) . . . . ?
C25 N2 C29 C28 0.4(4) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 N2 -0.4(4) . . . . ?
C29 N2 C25 O2 -179.4(2) . . . . ?
C29 N2 C25 C26 0.6(4) . . . . ?
C30 N1 C1 O1 -2.1(3) . . . . ?
C30 N1 C1 C2 176.0(2) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977820'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ssANW20
_audit_creation_date             2013-11-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.11.13 svn.r2834 for OlexSys, GUI svn.r4705)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C36 H32 Cl2 N2 O4 Pd)'
_chemical_formula_sum            'C72 H64 Cl4 N4 O8 Pd2'
_chemical_formula_weight         1467.87
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.08922(16)
_cell_length_b                   15.4848(2)
_cell_length_c                   21.0438(3)
_cell_angle_alpha                90
_cell_angle_beta                 77.5137(15)
_cell_angle_gamma                90
_cell_volume                     3209.91(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.463
_cell_measurement_theta_min      2.740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.899
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                14286
_reflns_number_total             14829
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 6398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.025(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.7960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C23A(H23A)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C30(H30A,H30B), C24A(H24C,H24D), C30A(H30C,H30D)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C26(H26), C13(H13), C4(H4), C5(H5), C3(H3), C20(H20),
 C19(H19), C17(H17), C10(H10), C11(H11), C14(H14), C27(H27), C28(H28), C29(H29),
  C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C5A(H5A), C29A(H29A),
 C34A(H34A), C3A(H3A), C11A(H11A), C14A(H14A), C36A(H36A), C19A(H19A),
 C13A(H13A), C35A(H35A), C17A(H17A), C26A(H26A), C16A(H16A), C4A(H4A),
 C10A(H10A), C28A(H28A), C27A(H27A), C32A(H32A), C33A(H33A), C20A(H20A),
 C6A(H6A)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C21A(H21D,H21E,H21F), C22A(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C12 C 1.1183(3) 0.36019(19) 0.54794(14) 0.0168(6) Uani 1 1 d . . . . .
C1 C 0.7613(3) 0.38425(17) 0.38283(13) 0.0124(5) Uani 1 1 d . . . . .
C21 C 1.1135(3) 0.3754(2) 0.66069(15) 0.0258(7) Uani 1 1 d . . . . .
H21A H 1.1378 0.4367 0.6561 0.039 Uiso 1 1 calc GR . . . .
H21B H 1.1531 0.3497 0.6949 0.039 Uiso 1 1 calc GR . . . .
H21C H 1.0145 0.3696 0.6724 0.039 Uiso 1 1 calc GR . . . .
C6 C 1.0876(3) 0.32609(19) 0.28280(13) 0.0170(6) Uani 1 1 d . . . . .
H6 H 1.1773 0.3481 0.2772 0.020 Uiso 1 1 calc R . . . .
Cl2 Cl 0.43751(7) 0.28435(5) 0.33047(3) 0.01864(16) Uani 1 1 d . . . . .
C16 C 0.9612(3) 0.5825(2) 0.32383(15) 0.0191(6) Uani 1 1 d . . . . .
H16 H 0.8663 0.5732 0.3292 0.023 Uiso 1 1 calc R . . . .
Pd1 Pd 0.54005(2) 0.25833(2) 0.41537(2) 0.01295(5) Uani 1 1 d . . . . .
C26 C 0.7749(3) 0.2739(2) 0.56518(14) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.7880 0.3129 0.5982 0.028 Uiso 1 1 calc R . . . .
C13 C 1.1649(3) 0.31588(19) 0.48997(14) 0.0188(6) Uani 1 1 d . . . . .
H13 H 1.2261 0.2690 0.4885 0.023 Uiso 1 1 calc R . . . .
Cl1 Cl 0.43550(8) 0.12607(5) 0.43401(4) 0.02158(15) Uani 1 1 d . . . . .
O1 O 0.83282(19) 0.45114(13) 0.39863(9) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.6505(2) 0.23525(16) 0.48454(12) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.6354(2) 0.37503(14) 0.40865(11) 0.0121(4) Uani 1 1 d . . . . .
O4 O 1.2003(2) 0.75320(16) 0.26548(10) 0.0243(5) Uani 1 1 d . . . . .
C23 C 0.5652(3) 0.44006(18) 0.45544(13) 0.0147(5) Uani 1 1 d . . . . .
H23 H 0.6333 0.4824 0.4648 0.018 Uiso 1 1 calc R . . . .
O2 O 0.5976(2) 0.35963(14) 0.55074(10) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.9275(3) 0.2244(2) 0.25376(14) 0.0195(6) Uani 1 1 d . . . . .
H4 H 0.9108 0.1770 0.2279 0.023 Uiso 1 1 calc R . . . .
C5 C 1.0586(3) 0.2570(2) 0.24604(12) 0.0189(5) Uani 1 1 d . . . . .
H5 H 1.1300 0.2313 0.2149 0.023 Uiso 1 1 calc R . . . .
C15 C 1.0419(3) 0.51908(19) 0.34383(14) 0.0154(6) Uani 1 1 d . . . . .
O3 O 1.1646(2) 0.33203(15) 0.60059(10) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.9811(3) 0.36200(18) 0.32797(13) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.8215(3) 0.2603(2) 0.29863(12) 0.0166(5) Uani 1 1 d . . . . .
H3 H 0.7318 0.2384 0.3042 0.020 Uiso 1 1 calc R . . . .
C20 C 1.1807(3) 0.5335(2) 0.33299(14) 0.0176(6) Uani 1 1 d . . . . .
H20 H 1.2373 0.4903 0.3452 0.021 Uiso 1 1 calc R . . . .
C19 C 1.2392(3) 0.60947(19) 0.30465(14) 0.0187(6) Uani 1 1 d . . . . .
H19 H 1.3347 0.6175 0.2967 0.022 Uiso 1 1 calc R . . . .
C18 C 1.1568(3) 0.67316(19) 0.28813(14) 0.0187(6) Uani 1 1 d . . . . .
C17 C 1.0180(3) 0.6583(2) 0.29644(15) 0.0218(6) Uani 1 1 d . . . . .
H17 H 0.9620 0.7009 0.2831 0.026 Uiso 1 1 calc R . . . .
C8 C 0.9804(3) 0.43576(18) 0.37490(13) 0.0142(5) Uani 1 1 d . . . . .
C9 C 1.0322(3) 0.40868(18) 0.43515(13) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.9858(3) 0.45219(18) 0.49343(14) 0.0170(6) Uani 1 1 d . . . . .
H10 H 0.9239 0.4987 0.4949 0.020 Uiso 1 1 calc R . . . .
C11 C 1.0281(3) 0.42907(19) 0.54970(14) 0.0178(6) Uani 1 1 d . . . . .
H11 H 0.9960 0.4599 0.5891 0.021 Uiso 1 1 calc R . . . .
C2 C 0.8507(3) 0.32944(18) 0.33543(13) 0.0138(5) Uani 1 1 d . . . . .
C14 C 1.1221(3) 0.34021(19) 0.43414(14) 0.0170(6) Uani 1 1 d . . . . .
H14 H 1.1546 0.3097 0.3947 0.020 Uiso 1 1 calc R . . . .
C22 C 1.3416(3) 0.7720(2) 0.25715(16) 0.0251(7) Uani 1 1 d . . . . .
H22A H 1.3941 0.7325 0.2249 0.038 Uiso 1 1 calc GR . . . .
H22B H 1.3689 0.7648 0.2988 0.038 Uiso 1 1 calc GR . . . .
H22C H 1.3587 0.8317 0.2421 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.4978(3) 0.39512(19) 0.51819(13) 0.0169(6) Uani 1 1 d . . . . .
H24A H 0.4400 0.4369 0.5473 0.020 Uiso 1 1 calc R . . . .
H24B H 0.4387 0.3481 0.5084 0.020 Uiso 1 1 calc R . . . .
C25 C 0.6717(3) 0.2888(2) 0.53135(13) 0.0175(6) Uani 1 1 d . . . . .
C27 C 0.8566(3) 0.2029(2) 0.55043(16) 0.0262(7) Uani 1 1 d . . . . .
H27 H 0.9278 0.1924 0.5725 0.031 Uiso 1 1 calc R . . . .
C28 C 0.8335(3) 0.1468(2) 0.50269(16) 0.0255(7) Uani 1 1 d . . . . .
H28 H 0.8875 0.0964 0.4922 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7321(3) 0.1648(2) 0.47096(15) 0.0216(6) Uani 1 1 d . . . . .
H29 H 0.7179 0.1264 0.4379 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4606(3) 0.48802(19) 0.42511(14) 0.0174(6) Uani 1 1 d . . . . .
H30A H 0.4016 0.4454 0.4096 0.021 Uiso 1 1 calc R . . . .
H30B H 0.4024 0.5242 0.4587 0.021 Uiso 1 1 calc R . . . .
C31 C 0.5284(3) 0.54432(19) 0.36903(15) 0.0186(6) Uani 1 1 d . . . . .
C36 C 0.5675(3) 0.6284(2) 0.38023(16) 0.0239(7) Uani 1 1 d . . . . .
H36 H 0.5511 0.6499 0.4235 0.029 Uiso 1 1 calc R . . . .
C35 C 0.6297(3) 0.6809(2) 0.32932(18) 0.0296(7) Uani 1 1 d . . . . .
H35 H 0.6558 0.7380 0.3378 0.036 Uiso 1 1 calc R . . . .
C34 C 0.6541(3) 0.6504(2) 0.26566(18) 0.0312(8) Uani 1 1 d . . . . .
H34 H 0.6957 0.6867 0.2306 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6176(3) 0.5671(3) 0.25392(17) 0.0282(8) Uani 1 1 d . . . . .
H33 H 0.6350 0.5458 0.2106 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5551(3) 0.5138(2) 0.30525(15) 0.0235(7) Uani 1 1 d . . . . .
H32 H 0.5307 0.4564 0.2966 0.028 Uiso 1 1 calc R . . . .
C5A C 0.6975(3) 0.1705(2) 0.88712(15) 0.0221(6) Uani 1 1 d . . . . .
H5A H 0.7617 0.1259 0.8730 0.026 Uiso 1 1 calc R . . . .
N2A N 0.2738(2) 0.31952(16) 1.08581(12) 0.0162(5) Uani 1 1 d . . . . .
O4A O 0.9343(2) 0.56877(15) 0.68316(10) 0.0213(5) Uani 1 1 d . . . . .
C29A C 0.3325(3) 0.2486(2) 1.10554(14) 0.0224(6) Uani 1 1 d . . . . .
H29A H 0.3128 0.1938 1.0896 0.027 Uiso 1 1 calc R . . . .
Pd2 Pd 0.17710(2) 0.29732(2) 1.01084(2) 0.01435(5) Uani 1 1 d . . . . .
Cl2A Cl 0.08664(8) 0.26777(5) 0.92281(4) 0.02341(16) Uani 1 1 d . . . . .
O3A O 0.8810(2) 0.50356(15) 1.13928(10) 0.0237(5) Uani 1 1 d . . . . .
Cl1A Cl 0.03153(7) 0.20370(5) 1.07491(4) 0.02239(15) Uani 1 1 d . . . . .
C34A C 0.3957(4) 0.5228(3) 0.73135(18) 0.0397(10) Uani 1 1 d . . . . .
H34A H 0.4455 0.5284 0.6878 0.048 Uiso 1 1 calc R . . . .
O1A O 0.52234(19) 0.44507(13) 0.93789(10) 0.0156(4) Uani 1 1 d . . . . .
N1A N 0.3069(2) 0.39037(15) 0.96451(11) 0.0138(5) Uani 1 1 d . . . . .
C3A C 0.4632(3) 0.2137(2) 0.92395(15) 0.0199(6) Uani 1 1 d . . . . .
H3A H 0.3692 0.2003 0.9349 0.024 Uiso 1 1 calc R . . . .
C11A C 0.8124(3) 0.5399(2) 1.04422(14) 0.0187(6) Uani 1 1 d . . . . .
H11A H 0.8356 0.5980 1.0513 0.022 Uiso 1 1 calc R . . . .
C18A C 0.8636(3) 0.53505(19) 0.74029(14) 0.0171(6) Uani 1 1 d . . . . .
C31A C 0.2443(3) 0.5069(2) 0.85897(16) 0.0222(7) Uani 1 1 d . . . . .
C21A C 0.9056(4) 0.4401(2) 1.18418(17) 0.0353(9) Uani 1 1 d . . . . .
H21D H 0.9669 0.3958 1.1609 0.053 Uiso 1 1 calc GR . . . .
H21E H 0.8195 0.4133 1.2055 0.053 Uiso 1 1 calc GR . . . .
H21F H 0.9473 0.4674 1.2170 0.053 Uiso 1 1 calc GR . . . .
C14A C 0.7429(3) 0.3713(2) 1.02378(15) 0.0222(6) Uani 1 1 d . . . . .
H14A H 0.7193 0.3131 1.0170 0.027 Uiso 1 1 calc R . . . .
C36A C 0.2897(3) 0.5878(2) 0.83339(18) 0.0296(8) Uani 1 1 d . . . . .
H36A H 0.2688 0.6382 0.8594 0.035 Uiso 1 1 calc R . . . .
C12A C 0.8276(3) 0.4763(2) 1.08831(13) 0.0173(6) Uani 1 1 d . . . . .
C25A C 0.2999(3) 0.3960(2) 1.10900(14) 0.0177(6) Uani 1 1 d . . . . .
C19A C 0.9395(3) 0.49730(19) 0.78095(14) 0.0180(6) Uani 1 1 d . . . . .
H19A H 1.0359 0.4977 0.7687 0.022 Uiso 1 1 calc R . . . .
C13A C 0.7930(3) 0.3918(2) 1.07854(15) 0.0231(6) Uani 1 1 d . . . . .
H13A H 0.8032 0.3482 1.1089 0.028 Uiso 1 1 calc R . . . .
C35A C 0.3653(4) 0.5944(3) 0.7698(2) 0.0387(10) Uani 1 1 d . . . . .
H35A H 0.3962 0.6495 0.7530 0.046 Uiso 1 1 calc R . . . .
C8A C 0.6656(3) 0.41383(19) 0.92047(14) 0.0149(5) Uani 1 1 d . . . . .
C17A C 0.7227(3) 0.5363(2) 0.75970(15) 0.0195(6) Uani 1 1 d . . . . .
H17A H 0.6699 0.5629 0.7328 0.023 Uiso 1 1 calc R . . . .
C2A C 0.5088(3) 0.2979(2) 0.92719(13) 0.0153(5) Uani 1 1 d . . . . .
C26A C 0.3853(3) 0.4040(2) 1.15346(15) 0.0255(7) Uani 1 1 d . . . . .
H26A H 0.4004 0.4589 1.1708 0.031 Uiso 1 1 calc R . . . .
C9A C 0.7268(3) 0.43357(18) 0.97913(14) 0.0145(5) Uani 1 1 d . . . . .
C24A C 0.1674(3) 0.4821(2) 1.04569(15) 0.0199(6) Uani 1 1 d . . . . .
H24C H 0.1199 0.5384 1.0526 0.024 Uiso 1 1 calc R . . . .
H24D H 0.0976 0.4361 1.0516 0.024 Uiso 1 1 calc R . . . .
C16A C 0.6594(3) 0.49882(19) 0.81827(14) 0.0184(6) Uani 1 1 d . . . . .
H16A H 0.5631 0.5000 0.8311 0.022 Uiso 1 1 calc R . . . .
C23A C 0.2518(3) 0.47823(18) 0.97676(14) 0.0159(6) Uani 1 1 d . . . . .
H23A H 0.3283 0.5205 0.9719 0.019 Uiso 1 1 calc R . . . .
C4A C 0.5594(3) 0.1500(2) 0.90419(16) 0.0232(7) Uani 1 1 d . . . . .
H4A H 0.5313 0.0917 0.9022 0.028 Uiso 1 1 calc R . . . .
C10A C 0.7634(3) 0.51847(19) 0.98990(14) 0.0175(6) Uani 1 1 d . . . . .
H10A H 0.7544 0.5621 0.9594 0.021 Uiso 1 1 calc R . . . .
C15A C 0.7341(3) 0.45957(18) 0.85854(14) 0.0147(5) Uani 1 1 d . . . . .
C1A C 0.4348(3) 0.37879(18) 0.94483(13) 0.0137(5) Uani 1 1 d . . . . .
C22A C 0.8571(4) 0.6110(2) 0.64263(15) 0.0260(7) Uani 1 1 d . . . . .
H22D H 0.9189 0.6363 0.6048 0.039 Uiso 1 1 calc GR . . . .
H22E H 0.8018 0.6568 0.6675 0.039 Uiso 1 1 calc GR . . . .
H22F H 0.7977 0.5689 0.6279 0.039 Uiso 1 1 calc GR . . . .
C28A C 0.4192(3) 0.2526(3) 1.14748(15) 0.0271(7) Uani 1 1 d . . . . .
H28A H 0.4598 0.2016 1.1597 0.033 Uiso 1 1 calc R . . . .
C27A C 0.4463(3) 0.3316(2) 1.17135(15) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.5069 0.3360 1.2000 0.034 Uiso 1 1 calc R . . . .
C32A C 0.2776(3) 0.4347(2) 0.82003(16) 0.0249(7) Uani 1 1 d . . . . .
H32A H 0.2484 0.3794 0.8369 0.030 Uiso 1 1 calc R . . . .
C33A C 0.3533(4) 0.4419(3) 0.75640(18) 0.0357(9) Uani 1 1 d . . . . .
H33A H 0.3757 0.3918 0.7303 0.043 Uiso 1 1 calc R . . . .
C20A C 0.8757(3) 0.4594(2) 0.83890(14) 0.0167(6) Uani 1 1 d . . . . .
H20A H 0.9286 0.4328 0.8657 0.020 Uiso 1 1 calc R . . . .
C6A C 0.7426(3) 0.2543(2) 0.89036(13) 0.0192(6) Uani 1 1 d . . . . .
H6A H 0.8366 0.2680 0.8788 0.023 Uiso 1 1 calc R . . . .
C7A C 0.6459(3) 0.31792(18) 0.91107(13) 0.0156(6) Uani 1 1 d . . . . .
O2A O 0.2491(2) 0.47151(14) 1.09343(10) 0.0225(5) Uani 1 1 d . . . . .
C30A C 0.1634(3) 0.5001(2) 0.92800(15) 0.0213(6) Uani 1 1 d . . . . .
H30C H 0.0933 0.4548 0.9301 0.026 Uiso 1 1 calc R . . . .
H30D H 0.1163 0.5556 0.9406 0.026 Uiso 1 1 calc R . . . .


_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
C12 C13 1.390(4) . ?
C12 O3 1.364(3) . ?
C12 C11 1.397(4) . ?
C1 O1 1.345(3) . ?
C1 N1 1.277(3) . ?
C1 C2 1.463(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O3 1.426(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C6 C7 1.387(4) . ?
Cl2 Pd1 2.2856(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(4) . ?
C16 C17 1.377(4) . ?
Pd1 Cl1 2.2982(7) . ?
Pd1 N2 2.047(2) . ?
Pd1 N1 2.038(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(4) . ?
C26 C27 1.369(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
O1 C8 1.484(3) . ?
N2 C25 1.340(4) . ?
N2 C29 1.359(4) . ?
N1 C23 1.478(3) . ?
O4 C18 1.366(4) . ?
O4 C22 1.428(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.517(4) . ?
C23 C30 1.538(4) . ?
O2 C24 1.444(3) . ?
O2 C25 1.340(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C3 1.381(4) . ?
C5 H5 0.9500 . ?
C15 C20 1.388(4) . ?
C15 C8 1.517(4) . ?
C7 C8 1.509(4) . ?
C7 C2 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(4) . ?
C18 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C8 C9 1.531(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(4) . ?
C31 C36 1.395(5) . ?
C31 C32 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.397(5) . ?
C32 H32 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.398(5) . ?
C5A C6A 1.382(5) . ?
N2A C29A 1.355(4) . ?
N2A Pd2 2.055(2) . ?
N2A C25A 1.329(4) . ?
O4A C18A 1.362(4) . ?
O4A C22A 1.432(4) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.372(4) . ?
Pd2 Cl2A 2.2816(7) . ?
Pd2 Cl1A 2.2848(7) . ?
Pd2 N1A 2.047(2) . ?
O3A C21A 1.422(4) . ?
O3A C12A 1.367(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.368(6) . ?
C34A C33A 1.390(6) . ?
O1A C8A 1.493(3) . ?
O1A C1A 1.342(3) . ?
N1A C23A 1.471(4) . ?
N1A C1A 1.279(4) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.389(4) . ?
C3A C4A 1.382(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.384(4) . ?
C11A C10A 1.380(4) . ?
C18A C19A 1.395(4) . ?
C18A C17A 1.391(4) . ?
C31A C36A 1.401(5) . ?
C31A C32A 1.383(5) . ?
C31A C30A 1.508(4) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.391(4) . ?
C14A C9A 1.381(4) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.393(5) . ?
C12A C13A 1.382(5) . ?
C25A C26A 1.407(4) . ?
C25A O2A 1.345(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.381(4) . ?
C13A H13A 0.9500 . ?
C35A H35A 0.9500 . ?
C8A C9A 1.526(4) . ?
C8A C15A 1.513(4) . ?
C8A C7A 1.517(4) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.387(4) . ?
C2A C1A 1.465(4) . ?
C2A C7A 1.386(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.371(5) . ?
C9A C10A 1.397(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C23A 1.516(4) . ?
C24A O2A 1.440(4) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.390(4) . ?
C23A H23A 1.0000 . ?
C23A C30A 1.536(4) . ?
C4A H4A 0.9500 . ?
C10A H10A 0.9500 . ?
C15A C20A 1.399(4) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.371(5) . ?
C27A H27A 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.395(5) . ?
C33A H33A 0.9500 . ?
C20A H20A 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.389(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C12 C11 119.7(3) . . ?
O3 C12 C13 116.4(3) . . ?
O3 C12 C11 123.9(3) . . ?
O1 C1 C2 109.3(2) . . ?
N1 C1 O1 121.2(2) . . ?
N1 C1 C2 129.5(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
Cl2 Pd1 Cl1 91.26(3) . . ?
N2 Pd1 Cl2 174.09(7) . . ?
N2 Pd1 Cl1 91.34(7) . . ?
N1 Pd1 Cl2 94.37(7) . . ?
N1 Pd1 Cl1 173.98(7) . . ?
N1 Pd1 N2 83.26(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C1 O1 C8 110.3(2) . . ?
C25 N2 Pd1 127.8(2) . . ?
C25 N2 C29 117.8(3) . . ?
C29 N2 Pd1 112.9(2) . . ?
C1 N1 Pd1 122.68(19) . . ?
C1 N1 C23 119.8(2) . . ?
C23 N1 Pd1 114.02(17) . . ?
C18 O4 C22 117.7(2) . . ?
N1 C23 H23 109.1 . . ?
N1 C23 C24 109.1(2) . . ?
N1 C23 C30 109.0(2) . . ?
C24 C23 H23 109.1 . . ?
C24 C23 C30 111.3(2) . . ?
C30 C23 H23 109.1 . . ?
C25 O2 C24 124.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C16 C15 C8 121.2(3) . . ?
C20 C15 C16 118.1(3) . . ?
C20 C15 C8 120.7(3) . . ?
C12 O3 C21 116.6(2) . . ?
C6 C7 C8 130.2(3) . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 C8 109.3(2) . . ?
C4 C3 H3 121.1 . . ?
C4 C3 C2 117.7(3) . . ?
C2 C3 H3 121.1 . . ?
C15 C20 H20 119.1 . . ?
C15 C20 C19 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.4 . . ?
O4 C18 C19 124.7(3) . . ?
O4 C18 C17 115.6(3) . . ?
C19 C18 C17 119.6(3) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O1 C8 C15 107.2(2) . . ?
O1 C8 C7 101.8(2) . . ?
O1 C8 C9 105.2(2) . . ?
C15 C8 C9 114.2(2) . . ?
C7 C8 C15 114.7(2) . . ?
C7 C8 C9 112.4(2) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 C14 118.5(3) . . ?
C14 C9 C8 122.3(2) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C7 C2 C1 107.3(2) . . ?
C7 C2 C3 121.8(3) . . ?
C3 C2 C1 130.8(3) . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
O2 C24 C23 111.1(2) . . ?
O2 C24 H24A 109.4 . . ?
O2 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N2 C25 C26 121.7(3) . . ?
N2 C25 O2 124.3(3) . . ?
O2 C25 C26 114.0(3) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
N2 C29 C28 123.0(3) . . ?
N2 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C23 C30 H30A 109.3 . . ?
C23 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C23 111.6(2) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C36 C31 C30 120.3(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 C36 118.5(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.3 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C6A C5A C4A 121.4(3) . . ?
C29A N2A Pd2 114.3(2) . . ?
C25A N2A C29A 118.4(3) . . ?
C25A N2A Pd2 126.6(2) . . ?
C18A O4A C22A 116.9(2) . . ?
N2A C29A H29A 118.6 . . ?
N2A C29A C28A 122.9(3) . . ?
C28A C29A H29A 118.6 . . ?
N2A Pd2 Cl2A 175.13(7) . . ?
N2A Pd2 Cl1A 90.25(7) . . ?
Cl2A Pd2 Cl1A 91.89(3) . . ?
N1A Pd2 N2A 83.50(9) . . ?
N1A Pd2 Cl2A 94.68(7) . . ?
N1A Pd2 Cl1A 172.39(7) . . ?
C12A O3A C21A 117.6(3) . . ?
C35A C34A H34A 120.2 . . ?
C35A C34A C33A 119.6(4) . . ?
C33A C34A H34A 120.2 . . ?
C1A O1A C8A 111.0(2) . . ?
C23A N1A Pd2 112.88(18) . . ?
C1A N1A Pd2 123.51(19) . . ?
C1A N1A C23A 120.2(2) . . ?
C2A C3A H3A 121.1 . . ?
C4A C3A H3A 121.1 . . ?
C4A C3A C2A 117.7(3) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C10A C11A C12A 119.7(3) . . ?
O4A C18A C19A 116.7(3) . . ?
O4A C18A C17A 124.1(3) . . ?
C17A C18A C19A 119.2(3) . . ?
C36A C31A C30A 119.8(3) . . ?
C32A C31A C36A 118.5(3) . . ?
C32A C31A C30A 121.7(3) . . ?
O3A C21A H21D 109.5 . . ?
O3A C21A H21E 109.5 . . ?
O3A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C13A C14A H14A 119.3 . . ?
C9A C14A H14A 119.3 . . ?
C9A C14A C13A 121.4(3) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0(4) . . ?
C35A C36A H36A 120.0 . . ?
O3A C12A C11A 115.2(3) . . ?
O3A C12A C13A 124.4(3) . . ?
C13A C12A C11A 120.4(3) . . ?
N2A C25A C26A 121.4(3) . . ?
N2A C25A O2A 124.7(3) . . ?
O2A C25A C26A 113.9(3) . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A C18A 120.5(3) . . ?
C20A C19A H19A 119.8 . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A C14A 119.2(3) . . ?
C12A C13A H13A 120.4 . . ?
C34A C35A C36A 121.0(4) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
O1A C8A C9A 106.0(2) . . ?
O1A C8A C15A 107.3(2) . . ?
O1A C8A C7A 101.7(2) . . ?
C15A C8A C9A 114.4(2) . . ?
C15A C8A C7A 113.2(2) . . ?
C7A C8A C9A 112.9(2) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0(3) . . ?
C16A C17A H17A 120.0 . . ?
C3A C2A C1A 131.2(3) . . ?
C7A C2A C3A 121.5(3) . . ?
C7A C2A C1A 107.3(3) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A C25A 119.1(3) . . ?
C27A C26A H26A 120.5 . . ?
C14A C9A C8A 122.6(3) . . ?
C14A C9A C10A 118.2(3) . . ?
C10A C9A C8A 119.2(2) . . ?
H24C C24A H24D 107.9 . . ?
C23A C24A H24C 109.2 . . ?
C23A C24A H24D 109.2 . . ?
O2A C24A H24C 109.2 . . ?
O2A C24A H24D 109.2 . . ?
O2A C24A C23A 112.0(2) . . ?
C17A C16A H16A 119.4 . . ?
C17A C16A C15A 121.2(3) . . ?
C15A C16A H16A 119.4 . . ?
N1A C23A C24A 108.5(2) . . ?
N1A C23A H23A 109.5 . . ?
N1A C23A C30A 109.8(2) . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A C30A 110.1(2) . . ?
C30A C23A H23A 109.5 . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A C5A 120.7(3) . . ?
C3A C4A H4A 119.6 . . ?
C11A C10A C9A 121.0(3) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C16A C15A C8A 121.5(3) . . ?
C16A C15A C20A 118.3(3) . . ?
C20A C15A C8A 120.0(2) . . ?
O1A C1A C2A 109.8(2) . . ?
N1A C1A O1A 121.5(3) . . ?
N1A C1A C2A 128.7(3) . . ?
O4A C22A H22D 109.5 . . ?
O4A C22A H22E 109.5 . . ?
O4A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A C29A 118.7(3) . . ?
C27A C28A H28A 120.6 . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A C26A 119.5(3) . . ?
C28A C27A H27A 120.3 . . ?
C31A C32A H32A 119.5 . . ?
C31A C32A C33A 121.1(3) . . ?
C33A C32A H32A 119.5 . . ?
C34A C33A C32A 119.7(4) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C19A C20A C15A 120.7(3) . . ?
C19A C20A H20A 119.6 . . ?
C15A C20A H20A 119.6 . . ?
C5A C6A H6A 121.2 . . ?
C5A C6A C7A 117.7(3) . . ?
C7A C6A H6A 121.2 . . ?
C2A C7A C8A 109.8(2) . . ?
C2A C7A C6A 121.0(3) . . ?
C6A C7A C8A 129.2(3) . . ?
C25A O2A C24A 125.1(2) . . ?
C31A C30A C23A 112.8(2) . . ?
C31A C30A H30C 109.0 . . ?
C31A C30A H30D 109.0 . . ?
C23A C30A H30C 109.0 . . ?
C23A C30A H30D 109.0 . . ?
H30C C30A H30D 107.8 . . ?

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
C12 C13 C14 C9 -0.1(4) . . . . ?
C1 O1 C8 C15 135.3(2) . . . . ?
C1 O1 C8 C7 14.6(3) . . . . ?
C1 O1 C8 C9 -102.8(2) . . . . ?
C1 N1 C23 C24 -125.6(3) . . . . ?
C1 N1 C23 C30 112.7(3) . . . . ?
C6 C7 C8 O1 169.4(3) . . . . ?
C6 C7 C8 C15 54.0(4) . . . . ?
C6 C7 C8 C9 -78.6(4) . . . . ?
C6 C7 C2 C1 -176.1(2) . . . . ?
C6 C7 C2 C3 0.2(4) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C16 C15 C8 O1 -19.3(3) . . . . ?
C16 C15 C8 C7 92.9(3) . . . . ?
C16 C15 C8 C9 -135.4(3) . . . . ?
Pd1 N2 C25 C26 -164.0(2) . . . . ?
Pd1 N2 C25 O2 16.9(4) . . . . ?
Pd1 N2 C29 C28 166.7(3) . . . . ?
Pd1 N1 C23 C24 33.9(3) . . . . ?
Pd1 N1 C23 C30 -87.9(2) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
C13 C12 O3 C21 -178.0(3) . . . . ?
C13 C12 C11 C10 0.3(4) . . . . ?
O1 C1 N1 Pd1 -155.83(19) . . . . ?
O1 C1 N1 C23 1.7(4) . . . . ?
O1 C1 C2 C7 5.3(3) . . . . ?
O1 C1 C2 C3 -170.6(3) . . . . ?
O1 C8 C9 C10 -42.1(3) . . . . ?
O1 C8 C9 C14 136.3(3) . . . . ?
N1 C1 O1 C8 166.3(2) . . . . ?
N1 C1 C2 C7 -173.7(3) . . . . ?
N1 C1 C2 C3 10.4(5) . . . . ?
N1 C23 C24 O2 67.0(3) . . . . ?
N1 C23 C30 C31 -68.8(3) . . . . ?
O4 C18 C17 C16 -174.8(3) . . . . ?
C23 C30 C31 C36 -86.4(3) . . . . ?
C23 C30 C31 C32 92.7(3) . . . . ?
C4 C3 C2 C1 175.3(3) . . . . ?
C4 C3 C2 C7 0.0(4) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C20 C19 C18 1.4(5) . . . . ?
C15 C8 C9 C10 75.2(3) . . . . ?
C15 C8 C9 C14 -106.5(3) . . . . ?
O3 C12 C13 C14 179.7(3) . . . . ?
O3 C12 C11 C10 -179.3(3) . . . . ?
C7 C6 C5 C4 0.1(4) . . . . ?
C7 C8 C9 C10 -152.0(3) . . . . ?
C7 C8 C9 C14 26.4(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C20 C15 C8 O1 162.3(2) . . . . ?
C20 C15 C8 C7 -85.5(3) . . . . ?
C20 C15 C8 C9 46.3(4) . . . . ?
C20 C19 C18 O4 173.9(3) . . . . ?
C20 C19 C18 C17 -3.8(4) . . . . ?
C19 C18 C17 C16 3.1(5) . . . . ?
C17 C16 C15 C20 -2.4(4) . . . . ?
C17 C16 C15 C8 179.2(3) . . . . ?
C8 C15 C20 C19 -179.9(3) . . . . ?
C8 C7 C2 C1 4.3(3) . . . . ?
C8 C7 C2 C3 -179.4(3) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C8 C9 C14 C13 -178.5(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C11 C12 O3 C21 1.6(4) . . . . ?
C2 C1 O1 C8 -12.8(3) . . . . ?
C2 C1 N1 Pd1 23.1(4) . . . . ?
C2 C1 N1 C23 -179.4(3) . . . . ?
C2 C7 C8 O1 -11.1(3) . . . . ?
C2 C7 C8 C15 -126.5(3) . . . . ?
C2 C7 C8 C9 101.0(3) . . . . ?
C14 C9 C10 C11 0.5(4) . . . . ?
C22 O4 C18 C19 1.2(4) . . . . ?
C22 O4 C18 C17 179.0(3) . . . . ?
C24 C23 C30 C31 170.8(2) . . . . ?
C24 O2 C25 C26 171.5(3) . . . . ?
C24 O2 C25 N2 -9.3(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C25 N2 C29 C28 -0.1(4) . . . . ?
C25 O2 C24 C23 -74.1(3) . . . . ?
C27 C26 C25 N2 -0.1(4) . . . . ?
C27 C26 C25 O2 179.2(3) . . . . ?
C27 C28 C29 N2 -0.9(5) . . . . ?
C29 N2 C25 C26 0.5(4) . . . . ?
C29 N2 C25 O2 -178.6(3) . . . . ?
C30 C23 C24 O2 -172.6(2) . . . . ?
C30 C31 C36 C35 -179.9(3) . . . . ?
C30 C31 C32 C33 179.8(3) . . . . ?
C31 C36 C35 C34 0.1(5) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
C36 C35 C34 C33 -0.9(5) . . . . ?
C35 C34 C33 C32 0.7(5) . . . . ?
C34 C33 C32 C31 0.3(5) . . . . ?
C32 C31 C36 C35 0.9(5) . . . . ?
C5A C6A C7A C8A 178.7(3) . . . . ?
C5A C6A C7A C2A -0.7(4) . . . . ?
N2A C29A C28A C27A 1.0(5) . . . . ?
N2A C25A C26A C27A 2.3(5) . . . . ?
N2A C25A O2A C24A -5.0(5) . . . . ?
O4A C18A C19A C20A -178.1(3) . . . . ?
O4A C18A C17A C16A 178.8(3) . . . . ?
C29A N2A C25A C26A -0.6(4) . . . . ?
C29A N2A C25A O2A 179.7(3) . . . . ?
C29A C28A C27A C26A 0.8(5) . . . . ?
Pd2 N2A C29A C28A 169.5(2) . . . . ?
Pd2 N2A C25A C26A -169.8(2) . . . . ?
Pd2 N2A C25A O2A 10.5(4) . . . . ?
Pd2 N1A C23A C24A 34.5(3) . . . . ?
Pd2 N1A C23A C30A -85.8(2) . . . . ?
Pd2 N1A C1A O1A -154.3(2) . . . . ?
Pd2 N1A C1A C2A 25.4(4) . . . . ?
O3A C12A C13A C14A -178.2(3) . . . . ?
O1A C8A C9A C14A 101.4(3) . . . . ?
O1A C8A C9A C10A -76.0(3) . . . . ?
O1A C8A C15A C16A -18.5(4) . . . . ?
O1A C8A C15A C20A 164.7(2) . . . . ?
O1A C8A C7A C2A -4.9(3) . . . . ?
O1A C8A C7A C6A 175.6(3) . . . . ?
N1A C23A C30A C31A -66.9(3) . . . . ?
C3A C2A C1A O1A -177.0(3) . . . . ?
C3A C2A C1A N1A 3.2(5) . . . . ?
C3A C2A C7A C8A -178.8(3) . . . . ?
C3A C2A C7A C6A 0.7(4) . . . . ?
C11A C12A C13A C14A 0.2(5) . . . . ?
C18A C19A C20A C15A -1.3(5) . . . . ?
C18A C17A C16A C15A 0.0(5) . . . . ?
C31A C36A C35A C34A 0.5(5) . . . . ?
C31A C32A C33A C34A -0.3(5) . . . . ?
C21A O3A C12A C11A -176.7(3) . . . . ?
C21A O3A C12A C13A 1.7(4) . . . . ?
C14A C9A C10A C11A -1.0(4) . . . . ?
C36A C31A C32A C33A -0.7(5) . . . . ?
C36A C31A C30A C23A -95.2(3) . . . . ?
C12A C11A C10A C9A 1.0(5) . . . . ?
C25A N2A C29A C28A -1.1(4) . . . . ?
C25A C26A C27A C28A -2.3(5) . . . . ?
C19A C18A C17A C16A -1.3(5) . . . . ?
C13A C14A C9A C8A -176.8(3) . . . . ?
C13A C14A C9A C10A 0.6(5) . . . . ?
C35A C34A C33A C32A 1.4(5) . . . . ?
C8A O1A C1A N1A 174.7(2) . . . . ?
C8A O1A C1A C2A -5.1(3) . . . . ?
C8A C9A C10A C11A 176.5(3) . . . . ?
C8A C15A C20A C19A 176.9(3) . . . . ?
C17A C18A C19A C20A 1.9(4) . . . . ?
C17A C16A C15A C8A -176.2(3) . . . . ?
C17A C16A C15A C20A 0.6(4) . . . . ?
C2A C3A C4A C5A -1.0(5) . . . . ?
C26A C25A O2A C24A 175.3(3) . . . . ?
C9A C14A C13A C12A -0.2(5) . . . . ?
C9A C8A C15A C16A -135.9(3) . . . . ?
C9A C8A C15A C20A 47.4(4) . . . . ?
C9A C8A C7A C2A 108.3(3) . . . . ?
C9A C8A C7A C6A -71.2(4) . . . . ?
C24A C23A C30A C31A 173.8(3) . . . . ?
C16A C15A C20A C19A 0.1(4) . . . . ?
C23A N1A C1A O1A 3.3(4) . . . . ?
C23A N1A C1A C2A -177.0(3) . . . . ?
C23A C24A O2A C25A -76.2(3) . . . . ?
C4A C5A C6A C7A -0.1(4) . . . . ?
C4A C3A C2A C1A 178.8(3) . . . . ?
C4A C3A C2A C7A 0.2(5) . . . . ?
C10A C11A C12A O3A 177.9(3) . . . . ?
C10A C11A C12A C13A -0.6(5) . . . . ?
C15A C8A C9A C14A -140.5(3) . . . . ?
C15A C8A C9A C10A 42.1(4) . . . . ?
C15A C8A C7A C2A -119.7(3) . . . . ?
C15A C8A C7A C6A 60.8(4) . . . . ?
C1A O1A C8A C9A -112.2(2) . . . . ?
C1A O1A C8A C15A 125.1(2) . . . . ?
C1A O1A C8A C7A 6.0(3) . . . . ?
C1A N1A C23A C24A -125.4(3) . . . . ?
C1A N1A C23A C30A 114.3(3) . . . . ?
C1A C2A C7A C8A 2.2(3) . . . . ?
C1A C2A C7A C6A -178.2(2) . . . . ?
C22A O4A C18A C19A -177.3(3) . . . . ?
C22A O4A C18A C17A 2.7(4) . . . . ?
C32A C31A C36A C35A 0.6(5) . . . . ?
C32A C31A C30A C23A 83.6(4) . . . . ?
C33A C34A C35A C36A -1.5(5) . . . . ?
C6A C5A C4A C3A 1.0(5) . . . . ?
C7A C8A C9A C14A -9.0(4) . . . . ?
C7A C8A C9A C10A 173.6(3) . . . . ?
C7A C8A C15A C16A 92.8(3) . . . . ?
C7A C8A C15A C20A -83.9(3) . . . . ?
C7A C2A C1A O1A 1.7(3) . . . . ?
C7A C2A C1A N1A -178.0(3) . . . . ?
O2A C25A C26A C27A -178.0(3) . . . . ?
O2A C24A C23A N1A 66.3(3) . . . . ?
O2A C24A C23A C30A -173.6(2) . . . . ?
C30A C31A C36A C35A 179.5(3) . . . . ?
C30A C31A C32A C33A -179.6(3) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977821'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ssma66
_audit_creation_date             2013-11-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.11.13 svn.r2834 for OlexSys, GUI svn.r4705)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H32 Cl2 N2 O4 Pd'
_chemical_formula_sum            'C32 H32 Cl2 N2 O4 Pd'
_chemical_formula_weight         685.89
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 Cl2 N2 O4 Pd'
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'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7200(4)
_cell_length_b                   16.5858(6)
_cell_length_c                   18.4210(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2969.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6601
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4974
_cell_measurement_theta_min      3.0408
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0642943000
_diffrn_orient_matrix_UB_12      -0.0099928000
_diffrn_orient_matrix_UB_13      -0.0158495000
_diffrn_orient_matrix_UB_21      -0.0327793000
_diffrn_orient_matrix_UB_22      0.0293953000
_diffrn_orient_matrix_UB_23      0.0219689000
_diffrn_orient_matrix_UB_31      0.0109738000
_diffrn_orient_matrix_UB_32      0.0293998000
_diffrn_orient_matrix_UB_33      -0.0273553000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                5060
_reflns_number_total             6606
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.003(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0388
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.6781(2) 0.58183(13) 0.26965(14) 0.0126(7) Uani 1 1 d . . . . .
C1 C 0.5428(4) 0.5752(2) 0.2533(2) 0.0116(9) Uani 1 1 d . . . . .
N1 N 0.4916(3) 0.6136(2) 0.19894(16) 0.0131(7) Uani 1 1 d . . . . .
Pd1 Pd 0.29232(3) 0.61163(2) 0.16572(2) 0.01380(7) Uani 1 1 d . . . . .
Cl1 Cl 0.07253(9) 0.62132(6) 0.12096(5) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.4739(4) 0.5248(2) 0.3073(2) 0.0117(9) Uani 1 1 d . . . . .
O2 O 0.4574(3) 0.78156(15) 0.21869(17) 0.0240(7) Uani 1 1 d . . . . .
Cl2 Cl 0.33268(9) 0.50008(6) 0.09565(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.2552(3) 0.70458(18) 0.23759(19) 0.0157(9) Uani 1 1 d . . . . .
C3 C 0.3359(3) 0.50587(19) 0.3174(2) 0.0127(9) Uani 1 1 d . . . . .
H3 H 0.2690 0.5201 0.2820 0.015 Uiso 1 1 calc R . . . .
O3 O 0.9111(3) 0.76646(15) 0.53909(15) 0.0202(7) Uani 1 1 d . . . . .
C4 C 0.2988(4) 0.46615(19) 0.3797(2) 0.0156(9) Uani 1 1 d . . . . .
H4 H 0.2050 0.4523 0.3870 0.019 Uiso 1 1 calc R . . . .
O4 O 1.1418(3) 0.31487(15) 0.27413(16) 0.0231(7) Uani 1 1 d . . . . .
C5 C 0.3941(4) 0.4458(2) 0.4322(2) 0.0155(10) Uani 1 1 d . . . . .
H5 H 0.3652 0.4191 0.4752 0.019 Uiso 1 1 calc R . . . .
C6 C 0.5323(4) 0.4645(2) 0.4222(2) 0.0139(9) Uani 1 1 d . . . . .
H6 H 0.5985 0.4511 0.4582 0.017 Uiso 1 1 calc R . . . .
C7 C 0.5718(4) 0.5030(2) 0.3589(2) 0.0124(9) Uani 1 1 d . . . . .
C8 C 0.7120(4) 0.53626(17) 0.3360(2) 0.0129(7) Uani 1 1 d . . . . .
C9 C 0.7667(3) 0.5976(2) 0.3914(2) 0.0122(9) Uani 1 1 d . . . . .
C10 C 0.8805(4) 0.5823(2) 0.4354(2) 0.0129(9) Uani 1 1 d . . . . .
H10 H 0.9291 0.5328 0.4309 0.016 Uiso 1 1 calc R . . . .
C11 C 0.9224(4) 0.6388(2) 0.4852(2) 0.0158(10) Uani 1 1 d . . . . .
H11 H 0.9977 0.6268 0.5162 0.019 Uiso 1 1 calc R . . . .
C12 C 0.8575(4) 0.7127(2) 0.4912(2) 0.0133(9) Uani 1 1 d . . . . .
C13 C 0.7425(3) 0.7276(2) 0.4490(2) 0.0133(10) Uani 1 1 d . . . . .
H13 H 0.6945 0.7772 0.4534 0.016 Uiso 1 1 calc R . . . .
C14 C 0.6982(4) 0.67006(19) 0.4007(2) 0.0152(9) Uani 1 1 d . . . . .
H14 H 0.6180 0.6803 0.3727 0.018 Uiso 1 1 calc R . . . .
C15 C 0.8199(3) 0.47415(19) 0.3154(2) 0.0111(9) Uani 1 1 d . . . . .
C16 C 0.9145(4) 0.4922(2) 0.2616(2) 0.0142(9) Uani 1 1 d . . . . .
H16 H 0.9058 0.5410 0.2350 0.017 Uiso 1 1 calc R . . . .
C17 C 1.0220(4) 0.4398(2) 0.2459(2) 0.0152(10) Uani 1 1 d . . . . .
H17 H 1.0850 0.4525 0.2081 0.018 Uiso 1 1 calc R . . . .
C18 C 1.0375(4) 0.3692(2) 0.2851(2) 0.0166(10) Uani 1 1 d . . . . .
C19 C 0.9433(3) 0.3504(2) 0.3385(2) 0.0178(9) Uani 1 1 d . . . . .
H19 H 0.9529 0.3018 0.3653 0.021 Uiso 1 1 calc R . . . .
C20 C 0.8356(3) 0.4017(2) 0.3532(2) 0.0151(10) Uani 1 1 d . . . . .
H20 H 0.7708 0.3876 0.3897 0.018 Uiso 1 1 calc R . . . .
C21 C 0.8533(4) 0.8455(2) 0.5394(2) 0.0240(11) Uani 1 1 d . . . . .
H21A H 0.9010 0.8787 0.5755 0.036 Uiso 1 1 calc R . . . .
H21B H 0.7554 0.8422 0.5517 0.036 Uiso 1 1 calc R . . . .
H21C H 0.8639 0.8697 0.4912 0.036 Uiso 1 1 calc R . . . .
C22 C 1.2338(4) 0.3305(2) 0.2162(2) 0.0280(11) Uani 1 1 d . . . . .
H22A H 1.3040 0.2881 0.2144 0.042 Uiso 1 1 calc R . . . .
H22B H 1.2783 0.3829 0.2238 0.042 Uiso 1 1 calc R . . . .
H22C H 1.1829 0.3314 0.1703 0.042 Uiso 1 1 calc R . . . .
C23 C 0.5774(3) 0.6714(2) 0.1578(2) 0.0146(9) Uani 1 1 d . . . . .
H23 H 0.6615 0.6841 0.1868 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4920(4) 0.7478(2) 0.1497(2) 0.0208(11) Uani 1 1 d . . . . .
H24A H 0.5446 0.7880 0.1211 0.025 Uiso 1 1 calc R . . . .
H24B H 0.4066 0.7352 0.1227 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3371(4) 0.7665(2) 0.2537(2) 0.0191(10) Uani 1 1 d . . . . .
C26 C 0.3082(4) 0.8214(2) 0.3088(2) 0.0251(11) Uani 1 1 d . . . . .
H26 H 0.3686 0.8652 0.3182 0.030 Uiso 1 1 calc R . . . .
C27 C 0.1910(5) 0.8112(2) 0.3493(2) 0.0270(11) Uani 1 1 d . . . . .
H27 H 0.1690 0.8477 0.3874 0.032 Uiso 1 1 calc R . . . .
C28 C 0.1054(4) 0.7468(2) 0.3337(3) 0.0237(10) Uani 1 1 d . . . . .
H28 H 0.0239 0.7380 0.3611 0.028 Uiso 1 1 calc R . . . .
C29 C 0.1401(4) 0.6965(2) 0.2786(2) 0.0192(10) Uani 1 1 d . . . . .
H29 H 0.0800 0.6528 0.2681 0.023 Uiso 1 1 calc R . . . .
C30 C 0.6221(4) 0.6383(2) 0.0827(2) 0.0193(10) Uani 1 1 d . . . . .
H30 H 0.5380 0.6295 0.0524 0.023 Uiso 1 1 calc R . . . .
C31 C 0.6974(4) 0.5579(2) 0.0909(2) 0.0226(10) Uani 1 1 d . . . . .
H31A H 0.7229 0.5375 0.0429 0.034 Uiso 1 1 calc R . . . .
H31B H 0.6370 0.5189 0.1151 0.034 Uiso 1 1 calc R . . . .
H31C H 0.7806 0.5658 0.1201 0.034 Uiso 1 1 calc R . . . .
C32 C 0.7145(5) 0.6996(2) 0.0445(2) 0.0313(11) Uani 1 1 d . . . . .
H32A H 0.7406 0.6789 -0.0034 0.047 Uiso 1 1 calc R . . . .
H32B H 0.7975 0.7087 0.0736 0.047 Uiso 1 1 calc R . . . .
H32C H 0.6647 0.7506 0.0387 0.047 Uiso 1 1 calc R . . . .


_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
O1 C1 1.354(4) . ?
O1 C8 1.475(4) . ?
C1 N1 1.286(4) . ?
C1 C2 1.463(5) . ?
N1 Pd1 2.032(3) . ?
N1 C23 1.480(4) . ?
Pd1 Cl1 2.2956(9) . ?
Pd1 Cl2 2.2898(10) . ?
Pd1 N2 2.064(3) . ?
C2 C3 1.390(4) . ?
C2 C7 1.392(5) . ?
O2 C24 1.429(5) . ?
O2 C25 1.359(5) . ?
N2 C25 1.333(4) . ?
N2 C29 1.357(4) . ?
C3 C4 1.373(5) . ?
O3 C12 1.359(4) . ?
O3 C21 1.425(4) . ?
C4 C5 1.380(5) . ?
O4 C18 1.372(4) . ?
O4 C22 1.416(4) . ?
C5 C6 1.391(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.529(5) . ?
C8 C9 1.536(5) . ?
C8 C15 1.518(4) . ?
C9 C10 1.394(5) . ?
C9 C14 1.385(4) . ?
C10 C11 1.373(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.373(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.397(4) . ?
C16 C17 1.389(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.380(5) . ?
C19 C20 1.376(4) . ?
C23 C24 1.522(5) . ?
C23 C30 1.550(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.372(5) . ?
C27 C28 1.384(5) . ?
C28 C29 1.358(6) . ?
C30 C31 1.528(5) . ?
C30 C32 1.529(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C8 111.1(3) . . ?
O1 C1 C2 109.8(3) . . ?
N1 C1 O1 120.6(3) . . ?
N1 C1 C2 129.5(3) . . ?
C1 N1 Pd1 126.5(3) . . ?
C1 N1 C23 120.1(3) . . ?
C23 N1 Pd1 113.2(2) . . ?
N1 Pd1 Cl1 173.89(10) . . ?
N1 Pd1 Cl2 91.13(9) . . ?
N1 Pd1 N2 87.78(12) . . ?
Cl2 Pd1 Cl1 90.78(4) . . ?
N2 Pd1 Cl1 90.88(9) . . ?
N2 Pd1 Cl2 174.33(10) . . ?
C3 C2 C1 131.4(4) . . ?
C3 C2 C7 120.7(4) . . ?
C7 C2 C1 107.4(3) . . ?
C25 O2 C24 123.6(3) . . ?
C25 N2 Pd1 127.9(3) . . ?
C25 N2 C29 116.4(4) . . ?
C29 N2 Pd1 115.3(3) . . ?
C4 C3 C2 118.3(4) . . ?
C12 O3 C21 117.1(3) . . ?
C3 C4 C5 121.8(4) . . ?
C18 O4 C22 117.2(3) . . ?
C4 C5 C6 120.1(4) . . ?
C7 C6 C5 118.9(4) . . ?
C2 C7 C8 109.2(3) . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 C8 130.2(3) . . ?
O1 C8 C7 102.3(3) . . ?
O1 C8 C9 106.8(2) . . ?
O1 C8 C15 107.2(3) . . ?
C7 C8 C9 111.4(3) . . ?
C15 C8 C7 116.1(3) . . ?
C15 C8 C9 112.1(3) . . ?
C10 C9 C8 122.7(3) . . ?
C14 C9 C8 119.4(3) . . ?
C14 C9 C10 117.9(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 121.6(4) . . ?
O3 C12 C11 117.3(4) . . ?
O3 C12 C13 123.9(3) . . ?
C11 C12 C13 118.8(4) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C9 122.2(4) . . ?
C16 C15 C8 119.4(3) . . ?
C16 C15 C20 118.0(3) . . ?
C20 C15 C8 122.3(3) . . ?
C15 C16 C17 120.9(4) . . ?
C18 C17 C16 120.1(4) . . ?
O4 C18 C17 124.0(4) . . ?
O4 C18 C19 116.6(3) . . ?
C19 C18 C17 119.4(3) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C15 121.1(3) . . ?
N1 C23 C24 106.4(3) . . ?
N1 C23 C30 112.7(3) . . ?
C24 C23 C30 111.2(3) . . ?
O2 C24 C23 111.6(3) . . ?
O2 C25 C26 113.5(4) . . ?
N2 C25 O2 123.3(4) . . ?
N2 C25 C26 123.1(4) . . ?
C27 C26 C25 118.9(4) . . ?
C26 C27 C28 118.8(4) . . ?
C29 C28 C27 118.7(4) . . ?
N2 C29 C28 124.1(4) . . ?
C31 C30 C23 110.8(3) . . ?
C31 C30 C32 110.2(3) . . ?
C32 C30 C23 109.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 N1 Pd1 180.0(2) . . . . ?
O1 C1 N1 C23 -5.6(5) . . . . ?
O1 C1 C2 C3 174.0(3) . . . . ?
O1 C1 C2 C7 2.0(4) . . . . ?
O1 C8 C9 C10 -137.7(3) . . . . ?
O1 C8 C9 C14 44.8(4) . . . . ?
O1 C8 C15 C16 32.7(4) . . . . ?
O1 C8 C15 C20 -153.2(3) . . . . ?
C1 O1 C8 C7 -2.0(3) . . . . ?
C1 O1 C8 C9 -119.1(3) . . . . ?
C1 O1 C8 C15 120.6(3) . . . . ?
C1 N1 C23 C24 -132.2(4) . . . . ?
C1 N1 C23 C30 105.7(4) . . . . ?
C1 C2 C3 C4 -170.4(4) . . . . ?
C1 C2 C7 C6 170.9(3) . . . . ?
C1 C2 C7 C8 -3.2(4) . . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
N1 C1 C2 C7 -174.4(4) . . . . ?
N1 C23 C24 O2 60.5(4) . . . . ?
N1 C23 C30 C31 -56.0(4) . . . . ?
N1 C23 C30 C32 -177.9(3) . . . . ?
Pd1 N1 C23 C24 42.9(4) . . . . ?
Pd1 N1 C23 C30 -79.2(3) . . . . ?
Pd1 N2 C25 O2 6.3(6) . . . . ?
Pd1 N2 C25 C26 -173.0(3) . . . . ?
Pd1 N2 C29 C28 173.2(3) . . . . ?
C2 C1 N1 Pd1 -3.9(6) . . . . ?
C2 C1 N1 C23 170.5(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C7 C8 O1 3.2(4) . . . . ?
C2 C7 C8 C9 117.0(3) . . . . ?
C2 C7 C8 C15 -113.1(4) . . . . ?
O2 C25 C26 C27 -178.4(3) . . . . ?
N2 C25 C26 C27 0.9(6) . . . . ?
C3 C2 C7 C6 -2.1(5) . . . . ?
C3 C2 C7 C8 -176.3(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
O3 C12 C13 C14 178.3(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
O4 C18 C19 C20 179.8(3) . . . . ?
C5 C6 C7 C2 2.0(5) . . . . ?
C5 C6 C7 C8 174.7(3) . . . . ?
C6 C7 C8 O1 -170.2(4) . . . . ?
C6 C7 C8 C9 -56.4(5) . . . . ?
C6 C7 C8 C15 73.5(5) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
C7 C8 C9 C10 111.3(4) . . . . ?
C7 C8 C9 C14 -66.2(4) . . . . ?
C7 C8 C15 C16 146.2(4) . . . . ?
C7 C8 C15 C20 -39.6(5) . . . . ?
C8 O1 C1 N1 176.9(3) . . . . ?
C8 O1 C1 C2 0.1(4) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C8 C9 C14 C13 -179.5(3) . . . . ?
C8 C15 C16 C17 174.2(3) . . . . ?
C8 C15 C20 C19 -173.0(3) . . . . ?
C9 C8 C15 C16 -84.2(4) . . . . ?
C9 C8 C15 C20 89.9(4) . . . . ?
C9 C10 C11 C12 -2.6(6) . . . . ?
C10 C9 C14 C13 2.8(5) . . . . ?
C10 C11 C12 O3 -176.3(3) . . . . ?
C10 C11 C12 C13 4.1(6) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C12 C13 C14 C9 -1.4(6) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
C15 C8 C9 C10 -20.6(5) . . . . ?
C15 C8 C9 C14 161.9(3) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
C16 C17 C18 O4 -178.8(3) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 -0.9(6) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
C21 O3 C12 C11 173.3(3) . . . . ?
C21 O3 C12 C13 -7.1(5) . . . . ?
C22 O4 C18 C17 -3.8(5) . . . . ?
C22 O4 C18 C19 175.8(3) . . . . ?
C24 O2 C25 N2 17.5(6) . . . . ?
C24 O2 C25 C26 -163.2(3) . . . . ?
C24 C23 C30 C31 -175.3(3) . . . . ?
C24 C23 C30 C32 62.8(4) . . . . ?
C25 O2 C24 C23 -94.9(4) . . . . ?
C25 N2 C29 C28 -0.1(6) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 N2 0.7(6) . . . . ?
C29 N2 C25 O2 178.5(3) . . . . ?
C29 N2 C25 C26 -0.7(5) . . . . ?
C30 C23 C24 O2 -176.5(3) . . . . ?

#=================================END
_database_code_depnum_ccdc_archive 'CCDC 977822'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ssa421
_audit_creation_date             2014-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H58 Cl4 N2 O8 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H62 Cl8 N2 O8 Pd2'
_chemical_formula_weight         1387.47
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.80633(12)
_cell_length_b                   13.99186(13)
_cell_length_c                   22.0766(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.1682(11)
_cell_angle_gamma                90
_cell_volume                     3021.09(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      73.522
_cell_measurement_theta_min      4.873
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.485
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29992
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.651
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_temperature      106.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                11131
_reflns_number_total             11595
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 4828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.028(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+2.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C50(H50), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C33(H33),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1Q(H1Q), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.8511(6) 0.3939(4) 0.9390(3) 0.0166(11) Uani 1 1 d . . . . .
C2 C 0.7761(6) 0.4827(4) 0.9264(3) 0.0168(11) Uani 1 1 d . . . . .
C3 C 0.8120(6) 0.5678(4) 0.8991(3) 0.0178(11) Uani 1 1 d . . . . .
H3 H 0.8995 0.5759 0.8839 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7152(7) 0.6406(4) 0.8948(3) 0.0203(12) Uani 1 1 d . . . . .
H4 H 0.7360 0.6986 0.8751 0.024 Uiso 1 1 calc R . . . .
C5 C 0.5886(7) 0.6308(4) 0.9188(3) 0.0197(12) Uani 1 1 d . . . . .
H5 H 0.5258 0.6825 0.9165 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5532(6) 0.5451(4) 0.9463(3) 0.0181(11) Uani 1 1 d . . . . .
H6 H 0.4669 0.5377 0.9627 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6473(6) 0.4713(4) 0.9489(3) 0.0168(11) Uani 1 1 d . . . . .
C8 C 0.6318(6) 0.3699(4) 0.9709(3) 0.0175(11) Uani 1 1 d . . . . .
C9 C 0.6000(6) 0.3599(4) 1.0368(3) 0.0175(11) Uani 1 1 d . . . . .
C10 C 0.6929(7) 0.3219(4) 1.0803(3) 0.0219(12) Uani 1 1 d . . . . .
H10 H 0.7805 0.3025 1.0691 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6597(7) 0.3116(4) 1.1405(3) 0.0231(13) Uani 1 1 d . . . . .
H11 H 0.7238 0.2843 1.1699 0.028 Uiso 1 1 calc R . . . .
C12 C 0.5327(7) 0.3413(4) 1.1571(3) 0.0205(12) Uani 1 1 d . . . . .
C13 C 0.4383(7) 0.3802(4) 1.1134(3) 0.0201(12) Uani 1 1 d . . . . .
H13 H 0.3515 0.4012 1.1246 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4716(7) 0.3879(4) 1.0542(3) 0.0206(12) Uani 1 1 d . . . . .
H14 H 0.4060 0.4127 1.0245 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5384(6) 0.3101(4) 0.9272(3) 0.0166(11) Uani 1 1 d . . . . .
C16 C 0.4576(6) 0.3505(4) 0.8793(3) 0.0195(12) Uani 1 1 d . . . . .
H16 H 0.4553 0.4180 0.8747 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3805(7) 0.2938(4) 0.8382(3) 0.0229(13) Uani 1 1 d . . . . .
H17 H 0.3247 0.3224 0.8062 0.027 Uiso 1 1 calc R . . . .
C18 C 0.3849(7) 0.1949(5) 0.8441(3) 0.0228(13) Uani 1 1 d . . . . .
C19 C 0.4660(7) 0.1537(4) 0.8915(3) 0.0247(13) Uani 1 1 d . . . . .
H19 H 0.4704 0.0862 0.8954 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5401(7) 0.2110(4) 0.9328(3) 0.0212(12) Uani 1 1 d . . . . .
H20 H 0.5931 0.1823 0.9656 0.025 Uiso 1 1 calc R . . . .
C21 C 0.5864(8) 0.2962(6) 1.2600(3) 0.0345(16) Uani 1 1 d . . . . .
H21A H 0.5447 0.2934 1.2990 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.6677 0.3371 1.2640 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.6127 0.2317 1.2481 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.3288(10) 0.0449(5) 0.7988(4) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.2985 0.0168 0.8362 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.4259 0.0307 0.7957 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.2754 0.0178 0.7637 0.061 Uiso 1 1 calc GR . . . .
C23 C 1.0278(7) 0.2757(4) 0.9526(3) 0.0210(12) Uani 1 1 d . . . . .
H23 H 0.9605 0.2491 0.9801 0.025 Uiso 1 1 calc R . . . .
C24 C 1.0415(7) 0.2038(4) 0.9011(3) 0.0253(13) Uani 1 1 d . . . . .
H24 H 1.1017 0.2316 0.8710 0.030 Uiso 1 1 calc R . . . .
C25 C 0.9000(8) 0.1816(5) 0.8690(3) 0.0290(14) Uani 1 1 d . . . . .
H25A H 0.8576 0.2411 0.8537 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.8418 0.1518 0.8979 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.9109 0.1379 0.8350 0.044 Uiso 1 1 calc GR . . . .
C26 C 1.1058(9) 0.1104(5) 0.9264(4) 0.0366(17) Uani 1 1 d . . . . .
H26A H 1.1010 0.0616 0.8944 0.055 Uiso 1 1 calc GR . . . .
H26B H 1.0557 0.0882 0.9605 0.055 Uiso 1 1 calc GR . . . .
H26C H 1.2016 0.1217 0.9402 0.055 Uiso 1 1 calc GR . . . .
C27 C 1.1606(7) 0.2950(5) 0.9909(3) 0.0280(14) Uani 1 1 d . . . . .
H27A H 1.2006 0.2337 1.0059 0.034 Uiso 1 1 calc R . . . .
H27B H 1.2269 0.3261 0.9655 0.034 Uiso 1 1 calc R . . . .
C28 C 0.9484(6) 0.4353(4) 0.6238(3) 0.0214(12) Uani 1 1 d . . . . .
C29 C 1.0667(7) 0.3753(4) 0.6116(3) 0.0212(12) Uani 1 1 d . . . . .
C30 C 1.1910(7) 0.3586(5) 0.6444(3) 0.0251(13) Uani 1 1 d . . . . .
H30 H 1.2138 0.3906 0.6818 0.030 Uiso 1 1 calc R . . . .
C31 C 1.2805(7) 0.2938(5) 0.6209(3) 0.0284(14) Uani 1 1 d . . . . .
H31 H 1.3651 0.2803 0.6430 0.034 Uiso 1 1 calc R . . . .
C32 C 1.2486(7) 0.2482(5) 0.5656(3) 0.0279(14) Uani 1 1 d . . . . .
H32 H 1.3122 0.2047 0.5505 0.033 Uiso 1 1 calc R . . . .
C33 C 1.1255(7) 0.2653(5) 0.5322(3) 0.0250(13) Uani 1 1 d . . . . .
H33 H 1.1036 0.2345 0.4944 0.030 Uiso 1 1 calc R . . . .
C34 C 1.0351(7) 0.3297(5) 0.5566(3) 0.0227(13) Uani 1 1 d . . . . .
C35 C 0.8942(7) 0.3592(5) 0.5305(3) 0.0228(13) Uani 1 1 d . . . . .
C36 C 0.7984(7) 0.2742(5) 0.5246(3) 0.0243(13) Uani 1 1 d . . . . .
C37 C 0.7157(7) 0.2481(5) 0.5718(3) 0.0267(14) Uani 1 1 d . . . . .
H37 H 0.7178 0.2856 0.6078 0.032 Uiso 1 1 calc R . . . .
C38 C 0.6319(8) 0.1689(5) 0.5663(3) 0.0297(15) Uani 1 1 d . . . . .
H38 H 0.5780 0.1519 0.5987 0.036 Uiso 1 1 calc R . . . .
C39 C 0.6257(7) 0.1139(5) 0.5137(3) 0.0256(14) Uani 1 1 d . . . . .
C40 C 0.7080(8) 0.1367(5) 0.4677(3) 0.0283(14) Uani 1 1 d . . . . .
H40 H 0.7073 0.0981 0.4323 0.034 Uiso 1 1 calc R . . . .
C41 C 0.7928(8) 0.2175(5) 0.4737(3) 0.0287(14) Uani 1 1 d . . . . .
H41 H 0.8480 0.2334 0.4416 0.034 Uiso 1 1 calc R . . . .
C42 C 0.8948(7) 0.4208(5) 0.4738(3) 0.0247(13) Uani 1 1 d . . . . .
C43 C 0.7763(8) 0.4323(5) 0.4351(3) 0.0312(16) Uani 1 1 d . . . . .
H43 H 0.6960 0.3979 0.4432 0.037 Uiso 1 1 calc R . . . .
C44 C 0.7737(8) 0.4921(6) 0.3857(3) 0.0356(17) Uani 1 1 d . . . . .
H44 H 0.6921 0.4997 0.3602 0.043 Uiso 1 1 calc R . . . .
C45 C 0.8921(9) 0.5419(5) 0.3733(3) 0.0319(16) Uani 1 1 d . . . . .
C46 C 1.0093(8) 0.5342(5) 0.4118(3) 0.0310(15) Uani 1 1 d . . . . .
H46 H 1.0889 0.5696 0.4041 0.037 Uiso 1 1 calc R . . . .
C47 C 1.0093(7) 0.4735(5) 0.4623(3) 0.0278(14) Uani 1 1 d . . . . .
H47 H 1.0894 0.4685 0.4891 0.033 Uiso 1 1 calc R . . . .
C48 C 0.5204(10) -0.0134(6) 0.4573(4) 0.043(2) Uani 1 1 d . . . . .
H48A H 0.4435 -0.0578 0.4590 0.065 Uiso 1 1 calc GR . . . .
H48B H 0.6041 -0.0494 0.4514 0.065 Uiso 1 1 calc GR . . . .
H48C H 0.5021 0.0311 0.4234 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.9972(10) 0.6505(6) 0.3070(4) 0.043(2) Uani 1 1 d . . . . .
H49A H 1.0293 0.6904 0.3417 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.9725 0.6912 0.2718 0.064 Uiso 1 1 calc GR . . . .
H49C H 1.0700 0.6063 0.2972 0.064 Uiso 1 1 calc GR . . . .
C50 C 0.7974(7) 0.5432(5) 0.6713(3) 0.0251(13) Uani 1 1 d . . . . .
H50 H 0.7378 0.5262 0.6342 0.030 Uiso 1 1 calc R . . . .
C51 C 0.7237(7) 0.5126(6) 0.7267(3) 0.0264(13) Uani 1 1 d . . . . .
H51 H 0.7892 0.5194 0.7633 0.032 Uiso 1 1 calc R . . . .
C52 C 0.6788(8) 0.4083(6) 0.7223(4) 0.0370(17) Uani 1 1 d . . . . .
H52A H 0.7588 0.3677 0.7176 0.056 Uiso 1 1 calc GR . . . .
H52B H 0.6131 0.4001 0.6871 0.056 Uiso 1 1 calc GR . . . .
H52C H 0.6359 0.3902 0.7593 0.056 Uiso 1 1 calc GR . . . .
C53 C 0.5994(9) 0.5770(7) 0.7358(4) 0.0419(19) Uani 1 1 d . . . . .
H53A H 0.5422 0.5814 0.6976 0.063 Uiso 1 1 calc GR . . . .
H53B H 0.6311 0.6410 0.7482 0.063 Uiso 1 1 calc GR . . . .
H53C H 0.5459 0.5496 0.7673 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.8274(8) 0.6505(5) 0.6688(3) 0.0329(16) Uani 1 1 d . . . . .
H54A H 0.7405 0.6863 0.6698 0.039 Uiso 1 1 calc R . . . .
H54B H 0.8867 0.6688 0.7052 0.039 Uiso 1 1 calc R . . . .
N1 N 0.9742(5) 0.3706(3) 0.9295(2) 0.0161(10) Uani 1 1 d . . . . .
N2 N 0.9302(5) 0.4902(4) 0.6687(2) 0.0196(10) Uani 1 1 d . . . . .
O1 O 0.7712(4) 0.3314(3) 0.96543(19) 0.0175(8) Uani 1 1 d . . . . .
O1Q O 0.8923(6) 0.6766(4) 0.6162(3) 0.0424(14) Uani 1 1 d . . . . .
H1Q H 0.8567 0.6465 0.5862 0.064 Uiso 1 1 calc GR . . . .
O2 O 1.1369(6) 0.3551(4) 1.0412(2) 0.0346(12) Uani 1 1 d . . . . .
H2 H 1.1597 0.4114 1.0334 0.052 Uiso 1 1 calc GR . . . .
O3 O 0.4901(5) 0.3350(3) 1.2146(2) 0.0284(10) Uani 1 1 d . . . . .
O4 O 0.3095(6) 0.1458(3) 0.8000(2) 0.0361(13) Uani 1 1 d . . . . .
O5 O 0.8489(5) 0.4224(3) 0.5792(2) 0.0234(9) Uani 1 1 d . . . . .
O7 O 0.5369(6) 0.0382(4) 0.5120(2) 0.0338(11) Uani 1 1 d . . . . .
O8 O 0.8802(7) 0.5972(4) 0.3221(2) 0.0413(14) Uani 1 1 d . . . . .
Cl1 Cl 1.17500(15) 0.53957(11) 0.96442(6) 0.0236(3) Uani 1 1 d . . . . .
Cl2 Cl 1.00643(16) 0.38339(10) 0.79147(6) 0.0208(3) Uani 1 1 d . . . . .
Cl3 Cl 1.23115(14) 0.54218(9) 0.81924(6) 0.0187(3) Uani 1 1 d . . . . .
Cl4 Cl 1.17527(18) 0.62818(12) 0.68095(7) 0.0294(3) Uani 1 1 d . . . . .
Pd1 Pd 1.09523(4) 0.45379(3) 0.88108(2) 0.01506(10) Uani 1 1 d . . . . .
Pd2 Pd 1.07668(4) 0.51340(3) 0.73632(2) 0.01750(10) Uani 1 1 d . . . . .
C55 C 0.0897(9) 0.3473(6) 0.1882(4) 0.0408(18) Uani 1 1 d . . . . .
H55A H 0.1812 0.3365 0.2091 0.049 Uiso 1 1 calc R . . . .
H55B H 0.1028 0.3743 0.1475 0.049 Uiso 1 1 calc R . . . .
Cl5 Cl 0.0025(2) 0.23685(13) 0.17971(9) 0.0382(4) Uani 1 1 d . . . . .
Cl6 Cl 0.0004(3) 0.4283(2) 0.22939(17) 0.0806(9) Uani 1 1 d . . . . .
C56 C 0.3015(9) 0.3669(6) 0.4051(4) 0.0420(19) Uani 1 1 d . . . . .
H56A H 0.2146 0.3308 0.4003 0.050 Uiso 1 1 calc R . . . .
H56B H 0.2935 0.4148 0.4377 0.050 Uiso 1 1 calc R . . . .
Cl7 Cl 0.4372(2) 0.28752(15) 0.42599(9) 0.0422(4) Uani 1 1 d . . . . .
Cl8 Cl 0.3291(3) 0.4261(2) 0.33633(12) 0.0691(8) 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 C2 1.460(8) . ?
C1 N1 1.282(8) . ?
C1 O1 1.337(7) . ?
C2 C3 1.392(8) . ?
C2 C7 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(8) . ?
C7 C8 1.511(7) . ?
C8 C9 1.514(8) . ?
C8 C15 1.531(8) . ?
C8 O1 1.483(7) . ?
C9 C10 1.381(9) . ?
C9 C14 1.400(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(9) . ?
C12 C13 1.397(9) . ?
C12 O3 1.369(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(8) . ?
C15 C20 1.392(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(9) . ?
C18 C19 1.393(9) . ?
C18 O4 1.365(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O3 1.433(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O4 1.425(8) . ?
C23 H23 1.0000 . ?
C23 C24 1.531(9) . ?
C23 C27 1.525(9) . ?
C23 N1 1.503(7) . ?
C24 H24 1.0000 . ?
C24 C25 1.543(10) . ?
C24 C26 1.538(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 O2 1.425(9) . ?
C28 C29 1.473(9) . ?
C28 N2 1.275(8) . ?
C28 O5 1.347(7) . ?
C29 C30 1.392(9) . ?
C29 C34 1.386(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(10) . ?
C34 C35 1.516(9) . ?
C35 C36 1.516(9) . ?
C35 C42 1.520(9) . ?
C35 O5 1.485(8) . ?
C36 C37 1.414(10) . ?
C36 C41 1.373(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(10) . ?
C39 C40 1.381(10) . ?
C39 O7 1.370(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(9) . ?
C42 C47 1.382(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(11) . ?
C45 C46 1.383(11) . ?
C45 O8 1.367(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(10) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O7 1.407(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 O8 1.427(11) . ?
C50 H50 1.0000 . ?
C50 C51 1.526(9) . ?
C50 C54 1.531(10) . ?
C50 N2 1.504(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.525(11) . ?
C51 C53 1.540(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O1Q 1.412(10) . ?
N1 Pd1 2.024(5) . ?
N2 Pd2 2.022(5) . ?
O1Q H1Q 0.8400 . ?
O2 H2 0.8400 . ?
Cl1 Pd1 2.2867(14) . ?
Cl2 Pd1 2.3219(13) . ?
Cl2 Pd2 2.3212(14) . ?
Cl3 Pd1 2.3311(14) . ?
Cl3 Pd2 2.3248(13) . ?
Cl4 Pd2 2.2760(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 Cl5 1.770(8) . ?
C55 Cl6 1.731(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 Cl7 1.768(9) . ?
C56 Cl8 1.767(10) . ?

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
N1 C1 C2 130.8(6) . . ?
N1 C1 O1 119.6(5) . . ?
O1 C1 C2 109.6(5) . . ?
C3 C2 C1 132.1(6) . . ?
C3 C2 C7 120.9(5) . . ?
C7 C2 C1 106.9(5) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C8 109.6(5) . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 C8 129.2(6) . . ?
C7 C8 C9 115.3(5) . . ?
C7 C8 C15 112.3(5) . . ?
C9 C8 C15 113.6(5) . . ?
O1 C8 C7 101.5(5) . . ?
O1 C8 C9 107.5(5) . . ?
O1 C8 C15 105.2(4) . . ?
C10 C9 C8 122.1(6) . . ?
C10 C9 C14 118.6(6) . . ?
C14 C9 C8 119.3(5) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.8(6) . . ?
O3 C12 C11 124.5(6) . . ?
O3 C12 C13 115.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.3(6) . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C8 122.5(5) . . ?
C20 C15 C8 119.0(5) . . ?
C20 C15 C16 118.3(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.6(6) . . ?
O4 C18 C17 115.1(6) . . ?
O4 C18 C19 125.3(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
C24 C23 H23 107.7 . . ?
C27 C23 H23 107.7 . . ?
C27 C23 C24 114.3(6) . . ?
N1 C23 H23 107.7 . . ?
N1 C23 C24 112.2(5) . . ?
N1 C23 C27 107.1(5) . . ?
C23 C24 H24 109.0 . . ?
C23 C24 C25 110.4(6) . . ?
C23 C24 C26 110.2(6) . . ?
C25 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
C26 C24 C25 109.1(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
O2 C27 C23 110.9(6) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
N2 C28 C29 130.0(6) . . ?
N2 C28 O5 120.8(6) . . ?
O5 C28 C29 109.1(5) . . ?
C30 C29 C28 132.1(6) . . ?
C34 C29 C28 107.1(6) . . ?
C34 C29 C30 120.7(6) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 C29 117.9(6) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 121.4 . . ?
C32 C33 C34 117.1(6) . . ?
C34 C33 H33 121.4 . . ?
C29 C34 C33 121.8(6) . . ?
C29 C34 C35 110.3(6) . . ?
C33 C34 C35 127.9(6) . . ?
C34 C35 C36 111.1(5) . . ?
C34 C35 C42 114.2(6) . . ?
C36 C35 C42 114.4(5) . . ?
O5 C35 C34 101.5(5) . . ?
O5 C35 C36 108.3(5) . . ?
O5 C35 C42 106.2(5) . . ?
C37 C36 C35 121.7(6) . . ?
C41 C36 C35 120.8(6) . . ?
C41 C36 C37 117.5(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(6) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.6(7) . . ?
O7 C39 C38 116.1(6) . . ?
O7 C39 C40 124.2(6) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 122.1(7) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C43 C42 C35 121.0(6) . . ?
C47 C42 C35 120.4(6) . . ?
C47 C42 C43 118.4(6) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(7) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(7) . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.3(6) . . ?
O8 C45 C44 115.0(7) . . ?
O8 C45 C46 124.7(7) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 121.1(7) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O7 C48 H48A 109.5 . . ?
O7 C48 H48B 109.5 . . ?
O7 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
C51 C50 H50 107.9 . . ?
C51 C50 C54 114.0(6) . . ?
C54 C50 H50 107.9 . . ?
N2 C50 H50 107.9 . . ?
N2 C50 C51 110.8(5) . . ?
N2 C50 C54 108.2(6) . . ?
C50 C51 H51 107.9 . . ?
C50 C51 C53 111.4(6) . . ?
C52 C51 C50 111.6(6) . . ?
C52 C51 H51 107.9 . . ?
C52 C51 C53 109.9(7) . . ?
C53 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.1 . . ?
C50 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
O1Q C54 C50 112.5(6) . . ?
O1Q C54 H54A 109.1 . . ?
O1Q C54 H54B 109.1 . . ?
C1 N1 C23 118.7(5) . . ?
C1 N1 Pd1 122.3(4) . . ?
C23 N1 Pd1 118.9(4) . . ?
C28 N2 C50 119.9(5) . . ?
C28 N2 Pd2 122.5(4) . . ?
C50 N2 Pd2 117.6(4) . . ?
C1 O1 C8 111.8(4) . . ?
C54 O1Q H1Q 109.5 . . ?
C27 O2 H2 109.5 . . ?
C12 O3 C21 116.3(5) . . ?
C18 O4 C22 116.5(5) . . ?
C28 O5 C35 111.7(5) . . ?
C39 O7 C48 117.0(6) . . ?
C45 O8 C49 117.8(6) . . ?
Pd2 Cl2 Pd1 90.41(5) . . ?
Pd2 Cl3 Pd1 90.09(5) . . ?
N1 Pd1 Cl1 93.21(14) . . ?
N1 Pd1 Cl2 90.47(14) . . ?
N1 Pd1 Cl3 175.81(14) . . ?
Cl1 Pd1 Cl2 173.41(6) . . ?
Cl1 Pd1 Cl3 90.92(5) . . ?
Cl2 Pd1 Cl3 85.48(5) . . ?
N2 Pd2 Cl2 92.27(15) . . ?
N2 Pd2 Cl3 175.41(16) . . ?
N2 Pd2 Cl4 91.33(15) . . ?
Cl2 Pd2 Cl3 85.64(5) . . ?
Cl4 Pd2 Cl2 171.33(6) . . ?
Cl4 Pd2 Cl3 91.31(5) . . ?
H55A C55 H55B 108.0 . . ?
Cl5 C55 H55A 109.3 . . ?
Cl5 C55 H55B 109.3 . . ?
Cl6 C55 H55A 109.3 . . ?
Cl6 C55 H55B 109.3 . . ?
Cl6 C55 Cl5 111.6(5) . . ?
H56A C56 H56B 108.0 . . ?
Cl7 C56 H56A 109.4 . . ?
Cl7 C56 H56B 109.4 . . ?
Cl8 C56 H56A 109.4 . . ?
Cl8 C56 H56B 109.4 . . ?
Cl8 C56 Cl7 111.1(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
C1 C2 C3 C4 -179.1(6) . . . . ?
C1 C2 C7 C6 177.2(5) . . . . ?
C1 C2 C7 C8 -5.8(6) . . . . ?
C2 C1 N1 C23 174.6(6) . . . . ?
C2 C1 N1 Pd1 -8.6(8) . . . . ?
C2 C1 O1 C8 2.5(6) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C2 C7 C8 C9 122.8(6) . . . . ?
C2 C7 C8 C15 -104.9(6) . . . . ?
C2 C7 C8 O1 7.0(6) . . . . ?
C3 C2 C7 C6 -1.9(9) . . . . ?
C3 C2 C7 C8 175.0(5) . . . . ?
C3 C4 C5 C6 -2.2(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C2 1.9(9) . . . . ?
C5 C6 C7 C8 -174.4(6) . . . . ?
C6 C7 C8 C9 -60.6(8) . . . . ?
C6 C7 C8 C15 71.7(8) . . . . ?
C6 C7 C8 O1 -176.4(6) . . . . ?
C7 C2 C3 C4 -0.2(8) . . . . ?
C7 C8 C9 C10 -111.5(6) . . . . ?
C7 C8 C9 C14 69.9(7) . . . . ?
C7 C8 C15 C16 -11.6(8) . . . . ?
C7 C8 C15 C20 164.4(6) . . . . ?
C7 C8 O1 C1 -5.7(6) . . . . ?
C8 C9 C10 C11 -178.6(6) . . . . ?
C8 C9 C14 C13 -179.9(5) . . . . ?
C8 C15 C16 C17 176.1(6) . . . . ?
C8 C15 C20 C19 -174.8(6) . . . . ?
C9 C8 C15 C16 121.6(6) . . . . ?
C9 C8 C15 C20 -62.5(7) . . . . ?
C9 C8 O1 C1 -127.2(5) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C9 C14 C13 1.5(9) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C10 C11 C12 O3 -179.7(6) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C11 C12 O3 C21 1.2(9) . . . . ?
C12 C13 C14 C9 -1.7(9) . . . . ?
C13 C12 O3 C21 -179.3(6) . . . . ?
C14 C9 C10 C11 -0.1(9) . . . . ?
C15 C8 C9 C10 116.8(6) . . . . ?
C15 C8 C9 C14 -61.7(7) . . . . ?
C15 C8 O1 C1 111.5(5) . . . . ?
C15 C16 C17 C18 -1.0(10) . . . . ?
C16 C15 C20 C19 1.3(10) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C16 C17 C18 O4 -177.5(6) . . . . ?
C17 C18 C19 C20 0.8(11) . . . . ?
C17 C18 O4 C22 170.2(7) . . . . ?
C18 C19 C20 C15 -1.8(11) . . . . ?
C19 C18 O4 C22 -7.7(12) . . . . ?
C20 C15 C16 C17 0.1(10) . . . . ?
C24 C23 C27 O2 -174.3(5) . . . . ?
C24 C23 N1 C1 107.4(6) . . . . ?
C24 C23 N1 Pd1 -69.6(6) . . . . ?
C27 C23 C24 C25 174.6(5) . . . . ?
C27 C23 C24 C26 54.0(8) . . . . ?
C27 C23 N1 C1 -126.5(6) . . . . ?
C27 C23 N1 Pd1 56.6(6) . . . . ?
C28 C29 C30 C31 177.4(7) . . . . ?
C28 C29 C34 C33 -178.7(6) . . . . ?
C28 C29 C34 C35 0.6(7) . . . . ?
C29 C28 N2 C50 -178.9(6) . . . . ?
C29 C28 N2 Pd2 3.4(9) . . . . ?
C29 C28 O5 C35 -4.6(7) . . . . ?
C29 C30 C31 C32 1.3(11) . . . . ?
C29 C34 C35 C36 -117.9(6) . . . . ?
C29 C34 C35 C42 110.8(6) . . . . ?
C29 C34 C35 O5 -3.0(7) . . . . ?
C30 C29 C34 C33 0.2(10) . . . . ?
C30 C29 C34 C35 179.4(6) . . . . ?
C30 C31 C32 C33 -0.6(11) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 C29 0.5(10) . . . . ?
C32 C33 C34 C35 -178.6(7) . . . . ?
C33 C34 C35 C36 61.2(9) . . . . ?
C33 C34 C35 C42 -70.1(9) . . . . ?
C33 C34 C35 O5 176.1(6) . . . . ?
C34 C29 C30 C31 -1.1(10) . . . . ?
C34 C35 C36 C37 91.1(7) . . . . ?
C34 C35 C36 C41 -86.4(8) . . . . ?
C34 C35 C42 C43 162.4(6) . . . . ?
C34 C35 C42 C47 -23.4(9) . . . . ?
C34 C35 O5 C28 4.7(7) . . . . ?
C35 C36 C37 C38 -178.2(6) . . . . ?
C35 C36 C41 C40 178.1(6) . . . . ?
C35 C42 C43 C44 176.2(7) . . . . ?
C35 C42 C47 C46 -176.9(6) . . . . ?
C36 C35 C42 C43 32.7(9) . . . . ?
C36 C35 C42 C47 -153.1(6) . . . . ?
C36 C35 O5 C28 121.7(5) . . . . ?
C36 C37 C38 C39 -0.9(11) . . . . ?
C37 C36 C41 C40 0.5(10) . . . . ?
C37 C38 C39 C40 2.5(11) . . . . ?
C37 C38 C39 O7 -178.4(6) . . . . ?
C38 C39 C40 C41 -2.5(10) . . . . ?
C38 C39 O7 C48 174.7(7) . . . . ?
C39 C40 C41 C36 1.0(11) . . . . ?
C40 C39 O7 C48 -6.3(10) . . . . ?
C41 C36 C37 C38 -0.6(10) . . . . ?
C42 C35 C36 C37 -137.7(6) . . . . ?
C42 C35 C36 C41 44.8(9) . . . . ?
C42 C35 O5 C28 -115.0(6) . . . . ?
C42 C43 C44 C45 0.8(12) . . . . ?
C43 C42 C47 C46 -2.5(10) . . . . ?
C43 C44 C45 C46 -2.8(12) . . . . ?
C43 C44 C45 O8 178.0(7) . . . . ?
C44 C45 C46 C47 2.1(11) . . . . ?
C44 C45 O8 C49 179.6(7) . . . . ?
C45 C46 C47 C42 0.6(11) . . . . ?
C46 C45 O8 C49 0.4(11) . . . . ?
C47 C42 C43 C44 1.8(11) . . . . ?
C51 C50 C54 O1Q -178.4(5) . . . . ?
C51 C50 N2 C28 117.7(6) . . . . ?
C51 C50 N2 Pd2 -64.4(6) . . . . ?
C54 C50 C51 C52 172.0(6) . . . . ?
C54 C50 C51 C53 48.7(8) . . . . ?
C54 C50 N2 C28 -116.6(6) . . . . ?
C54 C50 N2 Pd2 61.3(6) . . . . ?
N1 C1 C2 C3 2.1(11) . . . . ?
N1 C1 C2 C7 -176.8(6) . . . . ?
N1 C1 O1 C8 -178.3(5) . . . . ?
N1 C23 C24 C25 -63.3(7) . . . . ?
N1 C23 C24 C26 176.1(5) . . . . ?
N1 C23 C27 O2 60.8(7) . . . . ?
N2 C28 C29 C30 1.4(12) . . . . ?
N2 C28 C29 C34 -179.9(7) . . . . ?
N2 C28 O5 C35 177.5(6) . . . . ?
N2 C50 C51 C52 -65.6(7) . . . . ?
N2 C50 C51 C53 171.0(6) . . . . ?
N2 C50 C54 O1Q 57.8(7) . . . . ?
O1 C1 C2 C3 -178.9(6) . . . . ?
O1 C1 C2 C7 2.1(6) . . . . ?
O1 C1 N1 C23 -4.3(8) . . . . ?
O1 C1 N1 Pd1 172.5(4) . . . . ?
O1 C8 C9 C10 0.9(7) . . . . ?
O1 C8 C9 C14 -177.7(5) . . . . ?
O1 C8 C15 C16 -121.2(6) . . . . ?
O1 C8 C15 C20 54.8(7) . . . . ?
O3 C12 C13 C14 -179.0(5) . . . . ?
O4 C18 C19 C20 178.7(7) . . . . ?
O5 C28 C29 C30 -176.2(7) . . . . ?
O5 C28 C29 C34 2.5(7) . . . . ?
O5 C28 N2 C50 -1.5(9) . . . . ?
O5 C28 N2 Pd2 -179.3(4) . . . . ?
O5 C35 C36 C37 -19.5(8) . . . . ?
O5 C35 C36 C41 162.9(6) . . . . ?
O5 C35 C42 C43 -86.6(7) . . . . ?
O5 C35 C42 C47 87.6(7) . . . . ?
O7 C39 C40 C41 178.5(6) . . . . ?
O8 C45 C46 C47 -178.8(7) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'

#=================================END
_database_code_depnum_ccdc_archive 'CCDC 993306'
