#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:59:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178543 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4064989
loop_
_publ_author_name
'Blackburn, Octavia A.'
'Coe, Benjamin J.'
'Helliwell, Madeleine'
_publ_section_title
;
 Tetrapalladium(II) Bisazobenzene and Azoazoxybenzene Complexes:
 Syntheses, Electronic Structures, and Optical Properties
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4910
_journal_paper_doi               10.1021/om200479g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C73 H98 Cl6 N8 O4 Pd4'
_chemical_formula_weight         1789.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.487(4)
_cell_angle_beta                 94.532(4)
_cell_angle_gamma                115.473(4)
_cell_formula_units_Z            1
_cell_length_a                   10.730(3)
_cell_length_b                   11.944(3)
_cell_length_c                   16.333(4)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.49
_cell_volume                     1852.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14280
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+3.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                5855
_reflns_number_total             7395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200479g_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4064987--4064989.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45345(4) 0.73101(3) 0.82935(2) 0.02580(11) Uani 1 1 d . . .
Pd2 Pd 0.70131(4) 0.63012(3) 0.78774(2) 0.02656(11) Uani 1 1 d . . .
Cl1 Cl 0.61018(11) 0.75458(10) 0.73519(7) 0.0274(2) Uani 1 1 d . A .
Cl2A Cl 0.5889(14) 0.6422(12) 0.9082(5) 0.0278(18) Uani 0.40(2) 1 d PU A 1
Cl2 Cl 0.5304(11) 0.5924(10) 0.8867(4) 0.0325(16) Uani 0.60(2) 1 d PU A 2
O1 O 0.3701(3) 1.0081(3) 0.6199(2) 0.0317(7) Uani 1 1 d . . .
O2 O 0.9635(3) 0.7862(3) 0.5287(2) 0.0304(7) Uani 1 1 d . . .
N1 N 0.3087(4) 0.7184(3) 0.9019(2) 0.0253(8) Uani 1 1 d . A .
N2 N 0.2279(4) 0.7681(3) 0.8865(2) 0.0276(9) Uani 1 1 d . . .
N3 N 0.7911(4) 0.5246(3) 0.8220(2) 0.0292(9) Uani 1 1 d . . .
N4 N 0.8788(4) 0.5089(4) 0.7797(2) 0.0295(9) Uani 1 1 d . . .
C1A C 0.2991(13) 0.6569(11) 0.9758(7) 0.027(5) Uiso 0.451(12) 1 d PD A 1
C2A C 0.3794(11) 0.7258(8) 1.0519(5) 0.023(2) Uiso 0.451(12) 1 d PD A 1
C3A C 0.3565(11) 0.6647(8) 1.1211(5) 0.025(3) Uiso 0.451(12) 1 d PD A 1
C4A C 0.2528(14) 0.5415(9) 1.1105(7) 0.020(4) Uiso 0.451(12) 1 d PD . 1
C5A C 0.1742(18) 0.4739(12) 1.0326(8) 0.021(7) Uiso 0.451(12) 1 d PD A 1
C6A C 0.1992(19) 0.5318(12) 0.9626(8) 0.021(8) Uiso 0.451(12) 1 d PD A 1
C7A C 0.4889(11) 0.8601(9) 1.0611(7) 0.029(3) Uiso 0.451(12) 1 d PD A 1
H7A H 0.4930 0.8861 1.0065 0.043 Uiso 0.451(12) 1 calc PR A 1
H7B H 0.5799 0.8666 1.0829 0.043 Uiso 0.451(12) 1 calc PR A 1
H7C H 0.4650 0.9151 1.0999 0.043 Uiso 0.451(12) 1 calc PR A 1
C8A C 0.4376(12) 0.7328(10) 1.2067(6) 0.033(3) Uiso 0.451(12) 1 d PD A 1
H8A H 0.4001 0.7892 1.2310 0.049 Uiso 0.451(12) 1 calc PR A 1
H8B H 0.5362 0.7824 1.2021 0.049 Uiso 0.451(12) 1 calc PR A 1
H8C H 0.4292 0.6711 1.2427 0.049 Uiso 0.451(12) 1 calc PR A 1
C9A C 0.0679(12) 0.3386(10) 1.0237(8) 0.024(3) Uiso 0.451(12) 1 d PD A 1
H9A H 0.0254 0.3262 1.0748 0.036 Uiso 0.451(12) 1 calc PR A 1
H9B H 0.1137 0.2835 1.0144 0.036 Uiso 0.451(12) 1 calc PR A 1
H9C H -0.0046 0.3178 0.9760 0.036 Uiso 0.451(12) 1 calc PR A 1
C10A C 0.1239(13) 0.4632(11) 0.8761(7) 0.026(3) Uiso 0.451(12) 1 d PD A 1
H10A H 0.1708 0.5131 0.8349 0.039 Uiso 0.451(12) 1 calc PR A 1
H10B H 0.0271 0.4510 0.8714 0.039 Uiso 0.451(12) 1 calc PR A 1
H10C H 0.1250 0.3810 0.8656 0.039 Uiso 0.451(12) 1 calc PR A 1
C1 C 0.2744(11) 0.6540(8) 0.9714(5) 0.018(3) Uiso 0.549(12) 1 d PD A 2
C2 C 0.3293(9) 0.7283(7) 1.0506(5) 0.024(2) Uiso 0.549(12) 1 d PD A 2
C3 C 0.3040(10) 0.6680(7) 1.1197(5) 0.024(2) Uiso 0.549(12) 1 d PD A 2
C4 C 0.2224(11) 0.5372(8) 1.1043(6) 0.019(3) Uiso 0.549(12) 1 d PD . 2
C5 C 0.1720(15) 0.4620(10) 1.0247(7) 0.021(6) Uiso 0.549(12) 1 d PD A 2
C6 C 0.2003(16) 0.5226(10) 0.9559(7) 0.023(7) Uiso 0.549(12) 1 d PD A 2
C7 C 0.4184(11) 0.8689(8) 1.0628(6) 0.036(3) Uiso 0.549(12) 1 d PD A 2
H7D H 0.4579 0.8905 1.0117 0.054 Uiso 0.549(12) 1 calc PR A 2
H7E H 0.4942 0.8951 1.1094 0.054 Uiso 0.549(12) 1 calc PR A 2
H7F H 0.3609 0.9125 1.0752 0.054 Uiso 0.549(12) 1 calc PR A 2
C8 C 0.3639(11) 0.7411(8) 1.2072(5) 0.035(3) Uiso 0.549(12) 1 d PD A 2
H8D H 0.3092 0.7853 1.2249 0.053 Uiso 0.549(12) 1 calc PR A 2
H8E H 0.4611 0.8026 1.2086 0.053 Uiso 0.549(12) 1 calc PR A 2
H8F H 0.3604 0.6829 1.2450 0.053 Uiso 0.549(12) 1 calc PR A 2
C9 C 0.0855(10) 0.3211(8) 1.0120(7) 0.024(3) Uiso 0.549(12) 1 d PD A 2
H9D H 0.0865 0.2932 1.0657 0.035 Uiso 0.549(12) 1 calc PR A 2
H9E H 0.1246 0.2795 0.9734 0.035 Uiso 0.549(12) 1 calc PR A 2
H9F H -0.0108 0.2990 0.9886 0.035 Uiso 0.549(12) 1 calc PR A 2
C10 C 0.1463(10) 0.4444(9) 0.8691(5) 0.022(2) Uiso 0.549(12) 1 d PD A 2
H10D H 0.1868 0.4975 0.8281 0.033 Uiso 0.549(12) 1 calc PR A 2
H10E H 0.0443 0.4099 0.8586 0.033 Uiso 0.549(12) 1 calc PR A 2
H10F H 0.1727 0.3751 0.8644 0.033 Uiso 0.549(12) 1 calc PR A 2
C11 C 0.2594(5) 0.8287(4) 0.8182(3) 0.0253(10) Uani 1 1 d . A .
C12 C 0.3696(5) 0.8259(4) 0.7783(3) 0.0236(9) Uani 1 1 d . A .
C13 C 0.4024(5) 0.8886(4) 0.7119(3) 0.0256(10) Uani 1 1 d . . .
H13 H 0.4769 0.8893 0.6839 0.031 Uiso 1 1 calc R A .
C14 C 0.3267(5) 0.9511(4) 0.6858(3) 0.0269(10) Uani 1 1 d . A .
C15 C 0.2181(5) 0.9526(4) 0.7256(3) 0.0293(10) Uani 1 1 d . . .
H15 H 0.1675 0.9955 0.7071 0.035 Uiso 1 1 calc R A .
C16 C 0.1838(5) 0.8912(4) 0.7927(3) 0.0285(10) Uani 1 1 d . A .
H16 H 0.1098 0.8916 0.8208 0.034 Uiso 1 1 calc R . .
C17 C 0.3128(5) 1.0887(5) 0.5940(3) 0.0317(11) Uani 1 1 d . . .
H17A H 0.3187 1.1510 0.6424 0.038 Uiso 1 1 calc R . .
H17B H 0.2137 1.0384 0.5687 0.038 Uiso 1 1 calc R . .
C18 C 0.3995(5) 1.1552(5) 0.5301(3) 0.0324(11) Uani 1 1 d . . .
H18A H 0.3554 1.2023 0.5042 0.039 Uiso 1 1 calc R . .
H18B H 0.4012 1.0915 0.4855 0.039 Uiso 1 1 calc R . .
C19 C 0.5492(5) 1.2465(5) 0.5700(3) 0.0349(11) Uani 1 1 d . . .
H19A H 0.5465 1.3117 0.6130 0.042 Uiso 1 1 calc R . .
H19B H 0.5904 1.1995 0.5987 0.042 Uiso 1 1 calc R . .
C20 C 0.6438(5) 1.3117(5) 0.5093(3) 0.0374(12) Uani 1 1 d . . .
H20A H 0.6390 1.2466 0.4632 0.045 Uiso 1 1 calc R . .
H20B H 0.7413 1.3554 0.5386 0.045 Uiso 1 1 calc R . .
C21 C 0.6092(5) 1.4066(5) 0.4721(3) 0.0370(12) Uani 1 1 d . . .
H21A H 0.5114 1.3637 0.4435 0.044 Uiso 1 1 calc R . .
H21B H 0.6165 1.4732 0.5178 0.044 Uiso 1 1 calc R . .
C22 C 0.7038(5) 1.4674(5) 0.4106(3) 0.0387(12) Uani 1 1 d . . .
H22A H 0.8018 1.5082 0.4389 0.046 Uiso 1 1 calc R . .
H22B H 0.6948 1.4007 0.3643 0.046 Uiso 1 1 calc R . .
C23 C 0.6732(6) 1.5639(5) 0.3747(4) 0.0503(15) Uani 1 1 d . . .
H23A H 0.5755 1.5252 0.3482 0.075 Uiso 1 1 calc R . .
H23B H 0.7343 1.5954 0.3330 0.075 Uiso 1 1 calc R . .
H23C H 0.6899 1.6341 0.4195 0.075 Uiso 1 1 calc R . .
C24 C 0.9004(5) 0.5750(4) 0.7144(3) 0.0273(10) Uani 1 1 d . A .
C25 C 0.8235(4) 0.6444(4) 0.7032(3) 0.0222(9) Uani 1 1 d . A .
C26 C 0.8486(5) 0.7126(4) 0.6396(3) 0.0248(10) Uani 1 1 d . . .
H26 H 0.7982 0.7597 0.6303 0.030 Uiso 1 1 calc R A .
C27 C 0.9476(5) 0.7134(4) 0.5885(3) 0.0264(10) Uani 1 1 d . A .
C28 C 1.0221(5) 0.6447(4) 0.5997(3) 0.0297(10) Uani 1 1 d . . .
H28 H 1.0883 0.6451 0.5642 0.036 Uiso 1 1 calc R A .
C29 C 0.9985(5) 0.5758(4) 0.6632(3) 0.0286(10) Uani 1 1 d . A .
H29 H 1.0492 0.5288 0.6720 0.034 Uiso 1 1 calc R . .
C30 C 1.0509(5) 0.7822(4) 0.4673(3) 0.0287(10) Uani 1 1 d . . .
H30A H 1.0236 0.6939 0.4409 0.034 Uiso 1 1 calc R . .
H30B H 1.1500 0.8208 0.4935 0.034 Uiso 1 1 calc R . .
C31 C 1.0311(5) 0.8556(5) 0.4028(3) 0.0311(11) Uani 1 1 d . . .
H31A H 1.0626 0.9443 0.4302 0.037 Uiso 1 1 calc R . .
H31B H 0.9303 0.8201 0.3812 0.037 Uiso 1 1 calc R . .
C32 C 1.1100(5) 0.8535(5) 0.3297(3) 0.0329(11) Uani 1 1 d . . .
H32A H 1.2117 0.8983 0.3499 0.040 Uiso 1 1 calc R . .
H32B H 1.0864 0.7651 0.3057 0.040 Uiso 1 1 calc R . .
C33 C 1.0736(6) 0.9158(5) 0.2627(3) 0.0382(12) Uani 1 1 d . . .
H33A H 1.0936 1.0027 0.2882 0.046 Uiso 1 1 calc R . .
H33B H 0.9720 0.8692 0.2425 0.046 Uiso 1 1 calc R . .
C34 C 1.1509(6) 0.9221(5) 0.1875(3) 0.0482(15) Uani 1 1 d . . .
H34A H 1.2527 0.9694 0.2069 0.058 Uiso 1 1 calc R . .
H34B H 1.1308 0.8356 0.1610 0.058 Uiso 1 1 calc R . .
C35 C 1.1093(7) 0.9856(6) 0.1233(4) 0.067(2) Uani 1 1 d . . .
H35A H 1.0083 0.9354 0.1023 0.080 Uiso 1 1 calc R . .
H35B H 1.1238 1.0699 0.1512 0.080 Uiso 1 1 calc R . .
C36 C 1.1876(8) 1.0012(7) 0.0500(4) 0.098(3) Uani 1 1 d . . .
H36A H 1.2860 1.0606 0.0690 0.146 Uiso 1 1 calc R . .
H36B H 1.1473 1.0339 0.0088 0.146 Uiso 1 1 calc R . .
H36C H 1.1806 0.9194 0.0245 0.146 Uiso 1 1 calc R . .
Cl1S Cl 1.3602(4) 0.3440(4) 0.7923(2) 0.0809(11) Uani 0.50 1 d P . .
Cl2S Cl 1.2885(5) 0.1912(4) 0.9208(3) 0.0931(13) Uani 0.50 1 d P . .
C1S C 1.3833(14) 0.3436(12) 0.9013(8) 0.059(3) Uani 0.50 1 d P . .
H1S1 H 1.4836 0.3742 0.9221 0.071 Uiso 0.50 1 calc PR . .
H1S2 H 1.3511 0.4014 0.9313 0.071 Uiso 0.50 1 calc PR . .
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'
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
C12 Pd1 N1 79.21(17) . .
C12 Pd1 Cl1 94.59(13) . .
N1 Pd1 Cl1 173.70(11) . .
C12 Pd1 Cl2 173.2(3) . .
N1 Pd1 Cl2 97.98(14) . .
Cl1 Pd1 Cl2 88.05(9) . .
C12 Pd1 Cl2A 170.9(4) . .
N1 Pd1 Cl2A 101.24(16) . .
Cl1 Pd1 Cl2A 85.06(11) . .
Cl2 Pd1 Cl2A 15.71(8) . .
C25 Pd2 N3 79.31(17) . .
C25 Pd2 Cl1 94.33(13) . .
N3 Pd2 Cl1 173.61(11) . .
C25 Pd2 Cl2A 169.4(4) . .
N3 Pd2 Cl2A 98.84(15) . .
Cl1 Pd2 Cl2A 87.52(10) . .
C25 Pd2 Cl2 174.5(3) . .
N3 Pd2 Cl2 99.85(13) . .
Cl1 Pd2 Cl2 86.43(7) . .
Cl2A Pd2 Cl2 15.91(12) . .
Pd2 Cl1 Pd1 95.75(4) . .
Pd2 Cl2A Pd1 88.73(18) . .
Pd1 Cl2 Pd2 89.69(11) . .
C14 O1 C17 119.1(4) . .
C27 O2 C30 118.9(4) . .
N2 N1 C1 111.1(5) . .
N2 N1 C1A 119.7(6) . .
C1 N1 C1A 9.9(6) . .
N2 N1 Pd1 119.6(3) . .
C1 N1 Pd1 129.2(5) . .
C1A N1 Pd1 120.6(5) . .
N1 N2 C11 111.3(4) . .
N4 N3 C4A 120.6(6) . 2_667
N4 N3 C4 111.1(5) . 2_667
C4A N3 C4 12.3(7) 2_667 2_667
N4 N3 Pd2 119.6(3) . .
C4A N3 Pd2 119.5(6) 2_667 .
C4 N3 Pd2 129.2(5) 2_667 .
N3 N4 C24 111.4(4) . .
C2A C1A C6A 125.0(11) . .
C2A C1A N1 120.3(9) . .
C6A C1A N1 114.6(9) . .
C1A C2A C3A 117.3(9) . .
C1A C2A C7A 122.1(9) . .
C3A C2A C7A 120.6(8) . .
C4A C3A C2A 118.9(8) . .
C4A C3A C8A 119.9(9) . .
C2A C3A C8A 121.1(8) . .
C3A C4A C5A 122.4(9) . .
C3A C4A N3 123.7(8) . 2_667
C5A C4A N3 113.7(8) . 2_667
C6A C5A C4A 119.3(10) . .
C6A C5A C9A 120.3(11) . .
C4A C5A C9A 120.3(10) . .
C1A C6A C5A 116.9(11) . .
C1A C6A C10A 120.6(10) . .
C5A C6A C10A 122.4(10) . .
C2 C1 C6 124.4(8) . .
C2 C1 N1 116.4(7) . .
C6 C1 N1 118.9(7) . .
C1 C2 C3 118.0(7) . .
C1 C2 C7 121.8(7) . .
C3 C2 C7 120.2(7) . .
C2 C3 C4 117.6(7) . .
C2 C3 C8 121.2(7) . .
C4 C3 C8 121.3(7) . .
C3 C4 C5 124.4(8) . .
C3 C4 N3 116.0(7) . 2_667
C5 C4 N3 118.9(7) . 2_667
C6 C5 C4 117.6(9) . .
C6 C5 C9 120.3(10) . .
C4 C5 C9 122.1(8) . .
C1 C6 C5 117.8(10) . .
C1 C6 C10 123.2(8) . .
C5 C6 C10 118.9(9) . .
C2 C7 H7D 109.5 . .
C2 C7 H7E 109.5 . .
H7D C7 H7E 109.5 . .
C2 C7 H7F 109.5 . .
H7D C7 H7F 109.5 . .
H7E C7 H7F 109.5 . .
C3 C8 H8D 109.5 . .
C3 C8 H8E 109.5 . .
H8D C8 H8E 109.5 . .
C3 C8 H8F 109.5 . .
H8D C8 H8F 109.5 . .
H8E C8 H8F 109.5 . .
C5 C9 H9D 109.5 . .
C5 C9 H9E 109.5 . .
H9D C9 H9E 109.5 . .
C5 C9 H9F 109.5 . .
H9D C9 H9F 109.5 . .
H9E C9 H9F 109.5 . .
C6 C10 H10D 109.5 . .
C6 C10 H10E 109.5 . .
H10D C10 H10E 109.5 . .
C6 C10 H10F 109.5 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
N2 C11 C16 119.8(4) . .
N2 C11 C12 117.9(4) . .
C16 C11 C12 122.2(4) . .
C13 C12 C11 117.7(4) . .
C13 C12 Pd1 130.4(4) . .
C11 C12 Pd1 111.9(3) . .
C12 C13 C14 120.4(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
O1 C14 C15 124.9(4) . .
O1 C14 C13 113.9(4) . .
C15 C14 C13 121.2(4) . .
C16 C15 C14 119.5(4) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C11 119.0(4) . .
C15 C16 H16 120.5 . .
C11 C16 H16 120.5 . .
O1 C17 C18 106.3(4) . .
O1 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
O1 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C17 C18 C19 111.7(4) . .
C17 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
C17 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 114.6(4) . .
C20 C19 H19A 108.6 . .
C18 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
C18 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 114.8(4) . .
C19 C20 H20A 108.6 . .
C21 C20 H20A 108.6 . .
C19 C20 H20B 108.6 . .
C21 C20 H20B 108.6 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 113.2(4) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C23 C22 C21 113.9(5) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C29 120.4(4) . .
N4 C24 C25 118.1(4) . .
C29 C24 C25 121.4(4) . .
C26 C25 C24 117.6(4) . .
C26 C25 Pd2 130.8(3) . .
C24 C25 Pd2 111.5(3) . .
C25 C26 C27 120.7(4) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
O2 C27 C28 124.1(4) . .
O2 C27 C26 114.7(4) . .
C28 C27 C26 121.2(4) . .
C29 C28 C27 118.8(4) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C24 120.1(4) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
O2 C30 C31 106.8(4) . .
O2 C30 H30A 110.4 . .
C31 C30 H30A 110.4 . .
O2 C30 H30B 110.4 . .
C31 C30 H30B 110.4 . .
H30A C30 H30B 108.6 . .
C30 C31 C32 113.5(4) . .
C30 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C30 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C33 C32 C31 111.2(4) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C32 C33 C34 115.3(5) . .
C32 C33 H33A 108.4 . .
C34 C33 H33A 108.4 . .
C32 C33 H33B 108.4 . .
C34 C33 H33B 108.4 . .
H33A C33 H33B 107.5 . .
C35 C34 C33 112.3(5) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C36 C35 C34 114.8(7) . .
C36 C35 H35A 108.6 . .
C34 C35 H35A 108.6 . .
C36 C35 H35B 108.6 . .
C34 C35 H35B 108.6 . .
H35A C35 H35B 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cl2S C1S Cl1S 110.2(7) . .
Cl2S C1S H1S1 109.6 . .
Cl1S C1S H1S1 109.6 . .
Cl2S C1S H1S2 109.6 . .
Cl1S C1S H1S2 109.6 . .
H1S1 C1S H1S2 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C12 1.948(4) .
Pd1 N1 1.993(4) .
Pd1 Cl1 2.3210(12) .
Pd1 Cl2 2.399(3) .
Pd1 Cl2A 2.507(6) .
Pd2 C25 1.952(4) .
Pd2 N3 1.993(4) .
Pd2 Cl1 2.3136(12) .
Pd2 Cl2A 2.408(4) .
Pd2 Cl2 2.475(4) .
O1 C14 1.354(5) .
O1 C17 1.434(5) .
O2 C27 1.362(5) .
O2 C30 1.437(5) .
N1 N2 1.271(5) .
N1 C1 1.437(10) .
N1 C1A 1.481(13) .
N2 C11 1.393(5) .
N3 N4 1.274(5) .
N3 C4A 1.431(11) 2_667
N3 C4 1.476(10) 2_667
N4 C24 1.384(6) .
C1A C2A 1.385(12) .
C1A C6A 1.389(12) .
C2A C3A 1.405(11) .
C2A C7A 1.504(11) .
C3A C4A 1.389(11) .
C3A C8A 1.510(11) .
C4A C5A 1.400(13) .
C4A N3 1.431(11) 2_667
C5A C6A 1.397(11) .
C5A C9A 1.503(12) .
C6A C10A 1.507(13) .
C7A H7A 0.9800 .
C7A H7B 0.9800 .
C7A H7C 0.9800 .
C8A H8A 0.9800 .
C8A H8B 0.9800 .
C8A H8C 0.9800 .
C9A H9A 0.9800 .
C9A H9B 0.9800 .
C9A H9C 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C1 C2 1.393(10) .
C1 C6 1.397(11) .
C2 C3 1.399(9) .
C2 C7 1.509(10) .
C3 C4 1.398(10) .
C3 C8 1.505(10) .
C4 C5 1.400(12) .
C4 N3 1.476(10) 2_667
C5 C6 1.399(10) .
C5 C9 1.507(11) .
C6 C10 1.509(12) .
C7 H7D 0.9800 .
C7 H7E 0.9800 .
C7 H7F 0.9800 .
C8 H8D 0.9800 .
C8 H8E 0.9800 .
C8 H8F 0.9800 .
C9 H9D 0.9800 .
C9 H9E 0.9800 .
C9 H9F 0.9800 .
C10 H10D 0.9800 .
C10 H10E 0.9800 .
C10 H10F 0.9800 .
C11 C16 1.392(6) .
C11 C12 1.406(6) .
C12 C13 1.380(6) .
C13 C14 1.396(6) .
C13 H13 0.9500 .
C14 C15 1.385(7) .
C15 C16 1.383(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.523(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.528(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.517(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.516(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.511(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.501(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C29 1.393(6) .
C24 C25 1.416(6) .
C25 C26 1.375(6) .
C26 C27 1.400(6) .
C26 H26 0.9500 .
C27 C28 1.389(7) .
C28 C29 1.379(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.513(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.520(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.517(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.526(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.516(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.501(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
Cl1S C1S 1.778(13) .
Cl2S C1S 1.750(14) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
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_4
C25 Pd2 Cl1 Pd1 176.83(13) . .
N3 Pd2 Cl1 Pd1 171.9(10) . .
Cl2A Pd2 Cl1 Pd1 -13.6(4) . .
Cl2 Pd2 Cl1 Pd1 2.3(3) . .
C12 Pd1 Cl1 Pd2 -176.02(13) . .
N1 Pd1 Cl1 Pd2 -165.4(10) . .
Cl2 Pd1 Cl1 Pd2 -2.3(3) . .
Cl2A Pd1 Cl1 Pd2 13.1(3) . .
C25 Pd2 Cl2A Pd1 112.9(8) . .
N3 Pd2 Cl2A Pd1 -168.1(3) . .
Cl1 Pd2 Cl2A Pd1 12.5(3) . .
Cl2 Pd2 Cl2A Pd1 -73.1(6) . .
C12 Pd1 Cl2A Pd2 -100.7(10) . .
N1 Pd1 Cl2A Pd2 167.3(3) . .
Cl1 Pd1 Cl2A Pd2 -12.5(3) . .
Cl2 Pd1 Cl2A Pd2 87.9(6) . .
C12 Pd1 Cl2 Pd2 115.0(12) . .
N1 Pd1 Cl2 Pd2 -179.7(3) . .
Cl1 Pd1 Cl2 Pd2 2.2(3) . .
Cl2A Pd1 Cl2 Pd2 -76.4(6) . .
C25 Pd2 Cl2 Pd1 -100.3(15) . .
N3 Pd2 Cl2 Pd1 179.0(3) . .
Cl1 Pd2 Cl2 Pd1 -2.2(3) . .
Cl2A Pd2 Cl2 Pd1 91.3(6) . .
C12 Pd1 N1 N2 1.6(3) . .
Cl1 Pd1 N1 N2 -9.3(12) . .
Cl2 Pd1 N1 N2 -172.1(4) . .
Cl2A Pd1 N1 N2 172.3(5) . .
C12 Pd1 N1 C1 178.7(5) . .
Cl1 Pd1 N1 C1 167.9(9) . .
Cl2 Pd1 N1 C1 5.0(6) . .
Cl2A Pd1 N1 C1 -10.6(6) . .
C12 Pd1 N1 C1A -175.5(6) . .
Cl1 Pd1 N1 C1A 173.7(9) . .
Cl2 Pd1 N1 C1A 10.8(6) . .
Cl2A Pd1 N1 C1A -4.8(6) . .
C1 N1 N2 C11 -179.0(5) . .
C1A N1 N2 C11 175.7(6) . .
Pd1 N1 N2 C11 -1.4(5) . .
C25 Pd2 N3 N4 -1.1(3) . .
Cl1 Pd2 N3 N4 3.9(13) . .
Cl2A Pd2 N3 N4 -170.6(5) . .
Cl2 Pd2 N3 N4 173.3(4) . .
C25 Pd2 N3 C4A -175.7(6) . 2_667
Cl1 Pd2 N3 C4A -170.7(9) . 2_667
Cl2A Pd2 N3 C4A 14.9(7) . 2_667
Cl2 Pd2 N3 C4A -1.2(6) . 2_667
C25 Pd2 N3 C4 175.1(6) . 2_667
Cl1 Pd2 N3 C4 -179.9(9) . 2_667
Cl2A Pd2 N3 C4 5.7(7) . 2_667
Cl2 Pd2 N3 C4 -10.4(6) . 2_667
C4A N3 N4 C24 176.2(6) 2_667 .
C4 N3 N4 C24 -175.2(5) 2_667 .
Pd2 N3 N4 C24 1.7(5) . .
N2 N1 C1A C2A -90.5(9) . .
C1 N1 C1A C2A -121(4) . .
Pd1 N1 C1A C2A 86.5(8) . .
N2 N1 C1A C6A 85.5(13) . .
C1 N1 C1A C6A 55(3) . .
Pd1 N1 C1A C6A -97.5(13) . .
C6A C1A C2A C3A -0.9(14) . .
N1 C1A C2A C3A 174.7(10) . .
C6A C1A C2A C7A 178.1(15) . .
N1 C1A C2A C7A -6.3(11) . .
C1A C2A C3A C4A -2.1(10) . .
C7A C2A C3A C4A 178.9(11) . .
C1A C2A C3A C8A -179.1(9) . .
C7A C2A C3A C8A 1.8(12) . .
C2A C3A C4A C5A 2.8(19) . .
C8A C3A C4A C5A 179.9(14) . .
C2A C3A C4A N3 -172.2(9) . 2_667
C8A C3A C4A N3 4.9(17) . 2_667
C3A C4A C5A C6A -1(3) . .
N3 C4A C5A C6A 174.9(16) 2_667 .
C3A C4A C5A C9A 177.0(13) . .
N3 C4A C5A C9A -7(2) 2_667 .
C2A C1A C6A C5A 3(2) . .
N1 C1A C6A C5A -172.7(15) . .
C2A C1A C6A C10A -176.1(12) . .
N1 C1A C6A C10A 8(2) . .
C4A C5A C6A C1A -2(3) . .
C9A C5A C6A C1A -179.9(15) . .
C4A C5A C6A C10A 176.9(16) . .
C9A C5A C6A C10A -1(3) . .
N2 N1 C1 C2 -82.9(7) . .
C1A N1 C1 C2 69(4) . .
Pd1 N1 C1 C2 99.7(6) . .
N2 N1 C1 C6 102.6(11) . .
C1A N1 C1 C6 -105(4) . .
Pd1 N1 C1 C6 -74.7(12) . .
C6 C1 C2 C3 -2.7(12) . .
N1 C1 C2 C3 -176.8(8) . .
C6 C1 C2 C7 174.9(12) . .
N1 C1 C2 C7 0.8(10) . .
C1 C2 C3 C4 -1.4(9) . .
C7 C2 C3 C4 -179.1(9) . .
C1 C2 C3 C8 177.9(8) . .
C7 C2 C3 C8 0.2(10) . .
C2 C3 C4 C5 4.3(16) . .
C8 C3 C4 C5 -175.0(12) . .
C2 C3 C4 N3 174.4(7) . 2_667
C8 C3 C4 N3 -4.8(13) . 2_667
C3 C4 C5 C6 -3(2) . .
N3 C4 C5 C6 -172.8(13) 2_667 .
C3 C4 C5 C9 179.4(11) . .
N3 C4 C5 C9 9.4(19) 2_667 .
C2 C1 C6 C5 4(2) . .
N1 C1 C6 C5 178.0(13) . .
C2 C1 C6 C10 -177.8(11) . .
N1 C1 C6 C10 -4(2) . .
C4 C5 C6 C1 -1(2) . .
C9 C5 C6 C1 176.6(13) . .
C4 C5 C6 C10 -179.4(13) . .
C9 C5 C6 C10 -2(2) . .
N1 N2 C11 C16 -178.8(4) . .
N1 N2 C11 C12 0.2(5) . .
N2 C11 C12 C13 -178.5(4) . .
C16 C11 C12 C13 0.4(6) . .
N2 C11 C12 Pd1 1.0(5) . .
C16 C11 C12 Pd1 179.9(3) . .
N1 Pd1 C12 C13 178.2(4) . .
Cl1 Pd1 C12 C13 -3.0(4) . .
Cl2 Pd1 C12 C13 -115.5(12) . .
Cl2A Pd1 C12 C13 84.5(11) . .
N1 Pd1 C12 C11 -1.2(3) . .
Cl1 Pd1 C12 C11 177.6(3) . .
Cl2 Pd1 C12 C11 65.1(14) . .
Cl2A Pd1 C12 C11 -95.0(11) . .
C11 C12 C13 C14 -0.6(6) . .
Pd1 C12 C13 C14 180.0(3) . .
C17 O1 C14 C15 7.7(7) . .
C17 O1 C14 C13 -172.1(4) . .
C12 C13 C14 O1 -179.8(4) . .
C12 C13 C14 C15 0.4(7) . .
O1 C14 C15 C16 -179.7(4) . .
C13 C14 C15 C16 0.0(7) . .
C14 C15 C16 C11 -0.2(7) . .
N2 C11 C16 C15 179.0(4) . .
C12 C11 C16 C15 0.0(7) . .
C14 O1 C17 C18 170.3(4) . .
O1 C17 C18 C19 -67.3(5) . .
C17 C18 C19 C20 177.2(4) . .
C18 C19 C20 C21 69.0(6) . .
C19 C20 C21 C22 -178.8(4) . .
C20 C21 C22 C23 -178.6(4) . .
N3 N4 C24 C29 176.5(4) . .
N3 N4 C24 C25 -1.5(6) . .
N4 C24 C25 C26 178.2(4) . .
C29 C24 C25 C26 0.2(7) . .
N4 C24 C25 Pd2 0.6(5) . .
C29 C24 C25 Pd2 -177.4(3) . .
N3 Pd2 C25 C26 -176.9(4) . .
Cl1 Pd2 C25 C26 3.6(4) . .
Cl2A Pd2 C25 C26 -96.1(9) . .
Cl2 Pd2 C25 C26 101.4(16) . .
N3 Pd2 C25 C24 0.2(3) . .
Cl1 Pd2 C25 C24 -179.2(3) . .
Cl2A Pd2 C25 C24 81.0(9) . .
Cl2 Pd2 C25 C24 -81.5(17) . .
C24 C25 C26 C27 -0.4(6) . .
Pd2 C25 C26 C27 176.6(3) . .
C30 O2 C27 C28 7.1(6) . .
C30 O2 C27 C26 -173.1(4) . .
C25 C26 C27 O2 -179.1(4) . .
C25 C26 C27 C28 0.7(7) . .
O2 C27 C28 C29 179.0(4) . .
C26 C27 C28 C29 -0.8(7) . .
C27 C28 C29 C24 0.6(7) . .
N4 C24 C29 C28 -178.2(4) . .
C25 C24 C29 C28 -0.3(7) . .
C27 O2 C30 C31 171.6(4) . .
O2 C30 C31 C32 -176.3(4) . .
C30 C31 C32 C33 173.6(4) . .
C31 C32 C33 C34 178.2(4) . .
C32 C33 C34 C35 -179.9(4) . .
C33 C34 C35 C36 176.7(5) . .
