#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:42:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347061.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_4347061
loop_
_publ_author_name
'Białek, Michał J'
'Latos-Grażyński, Lechosław'
_publ_section_title
;
 Palladium(II), Ruthenium(II), and Ruthenium(III) Complexes of
 23-Thiaazuliporphyrin: The Case of Coordination-Induced Contraction.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1758
_journal_page_last               1769
_journal_paper_doi               10.1021/acs.inorgchem.5b02684
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C52 H35 Cl3 N2 O0.9 Pd2 S'
_chemical_formula_weight         1053.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.086(3)
_cell_length_b                   28.335(6)
_cell_length_c                   16.858(4)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    79.9(4)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.68
_cell_volume                     6109(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      79.9(4)
_diffrn_detector_area_resol_mean 10.34
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1736
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22967
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       paralleleppiped
_exptl_crystal_F_000             2109
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11156
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1076P)²+4.8230P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6001
_reflns_number_total             11156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02684_si_002.cif
_cod_data_source_block           PdSAz
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H35 Cl3 N2 O0.90 Pd2 S'
_cod_database_code               4347061
_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.
;
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pd1 Pd 0.79788(4) 0.00088(2) 0.52560(4) 0.0275(2) Uani 1 1 d . . . . .
S23 S 0.62382(14) -0.00634(8) 0.48449(13) 0.0289(5) Uani 1 1 d . . . . .
N22 N 0.7836(5) 0.0684(2) 0.4816(4) 0.0260(16) Uani 1 1 d . . . . .
N24 N 0.8007(5) -0.0683(2) 0.5598(5) 0.0320(17) Uani 1 1 d . . . . .
C1 C 1.0083(6) -0.0200(3) 0.6366(5) 0.0236(17) Uani 1 1 d . . . . .
C2 C 1.1097(5) 0.0020(3) 0.6672(5) 0.0264(19) Uani 1 1 d . . . . .
C3 C 1.1012(5) 0.0491(3) 0.6379(5) 0.0267(19) Uani 1 1 d . . . . .
C2A C 1.1991(5) -0.0202(3) 0.7112(5) 0.034(2) Uani 1 1 d . . . . .
H2A H 1.1943 -0.0535 0.7151 0.040 Uiso 1 1 calc R U . . .
C2B C 1.2943(6) -0.0008(3) 0.7501(5) 0.0274(19) Uani 1 1 d . . . . .
H2B H 1.3418 -0.0222 0.7821 0.033 Uiso 1 1 calc R U . . .
C2C C 1.3292(6) 0.0447(3) 0.7488(5) 0.031(2) Uani 1 1 d . . . . .
H2C H 1.3927 0.0523 0.7855 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9968(6) 0.0556(3) 0.5900(5) 0.032(2) Uani 1 1 d . . . . .
C3A C 1.1844(6) 0.0833(4) 0.6497(6) 0.043(2) Uani 1 1 d . . . . .
H3A H 1.1703 0.1115 0.6187 0.052 Uiso 1 1 calc R U . . .
C3B C 1.2814(6) 0.0805(3) 0.6998(5) 0.031(2) Uani 1 1 d . . . . .
H3B H 1.3228 0.1081 0.7009 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9508(6) 0.0991(3) 0.5585(5) 0.0286(19) Uani 1 1 d . . . . .
C5A C 1.0036(4) 0.14514(17) 0.5832(4) 0.034(2) Uani 1 1 d G . . . .
C5B C 1.0089(5) 0.1616(2) 0.6616(3) 0.055(3) Uani 1 1 d G . . . .
H5B H 0.9805 0.1433 0.6989 0.067 Uiso 1 1 calc R U . . .
C5C C 1.0557(6) 0.2048(2) 0.6854(4) 0.074(4) Uani 1 1 d G . . . .
H5C H 1.0593 0.2161 0.7390 0.088 Uiso 1 1 calc R U . . .
C5D C 1.0972(5) 0.23159(18) 0.6307(5) 0.064(4) Uani 1 1 d G . . . .
H5D H 1.1292 0.2611 0.6470 0.077 Uiso 1 1 calc R U . . .
C5E C 1.0920(4) 0.2151(2) 0.5523(5) 0.060(3) Uani 1 1 d G . . . .
H5E H 1.1204 0.2334 0.5150 0.072 Uiso 1 1 calc R U . . .
C5F C 1.0452(5) 0.1719(2) 0.5285(3) 0.053(3) Uani 1 1 d G . . . .
H5F H 1.0416 0.1607 0.4749 0.063 Uiso 1 1 calc R U . . .
C6 C 0.8512(6) 0.1041(3) 0.5089(5) 0.0246(18) Uani 1 1 d . . . . .
C7 C 0.8054(6) 0.1483(3) 0.4799(5) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.8347 0.1788 0.4929 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7129(6) 0.1385(3) 0.4307(5) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.6660 0.1609 0.4009 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6970(6) 0.0883(3) 0.4306(5) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.6040(6) 0.0673(3) 0.3815(5) 0.0297(19) Uani 1 1 d . . . . .
C10A C 0.5416(6) 0.0951(3) 0.3129(6) 0.033(2) Uani 1 1 d . . . . .
C10B C 0.5930(6) 0.1181(3) 0.2574(5) 0.031(2) Uani 1 1 d . . . . .
H10D H 0.6667 0.1153 0.2643 0.037 Uiso 1 1 calc R U . . .
C10C C 0.5389(6) 0.1437(3) 0.1951(5) 0.035(2) Uani 1 1 d . . . . .
H10G H 0.5743 0.1585 0.1580 0.042 Uiso 1 1 calc R U . . .
C10D C 0.4273(7) 0.1487(4) 0.1848(6) 0.047(2) Uani 1 1 d . U . . .
C10E C 0.3803(7) 0.1265(4) 0.2359(7) 0.052(3) Uani 1 1 d . . . . .
H10E H 0.3064 0.1283 0.2282 0.062 Uiso 1 1 calc R U . . .
C10F C 0.4370(7) 0.0999(4) 0.3022(6) 0.048(3) Uani 1 1 d . . . . .
H10F H 0.4011 0.0855 0.3392 0.058 Uiso 1 1 calc R U . . .
C10G C 0.3724(8) 0.1783(5) 0.1153(8) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.4067 0.1746 0.0694 0.115 Uiso 1 1 calc R U . . .
H10B H 0.3751 0.2115 0.1319 0.115 Uiso 1 1 calc R U . . .
H10C H 0.2993 0.1682 0.0992 0.115 Uiso 1 1 calc R U . . .
C11 C 0.5706(6) 0.0234(3) 0.3947(5) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.5009(6) -0.0081(4) 0.3461(5) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.4530 0.0021 0.2987 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5063(6) -0.0541(4) 0.3708(6) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.4647 -0.0785 0.3417 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5819(6) -0.0619(3) 0.4458(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.6290(6) -0.1013(3) 0.4822(6) 0.032(2) Uani 1 1 d . . . . .
C15A C 0.574(2) -0.1454(12) 0.4476(19) 0.044(10) Uiso 0.53(2) 1 d . . P A 1
C15B C 0.4711(16) -0.1512(8) 0.4405(14) 0.030(6) Uiso 0.53(2) 1 d . . P A 1
H15B H 0.4297 -0.1265 0.4553 0.036 Uiso 0.53(2) 1 calc R U P A 1
C15C C 0.4246(16) -0.1943(7) 0.4108(15) 0.037(5) Uiso 0.53(2) 1 d . . P A 1
H15C H 0.3516 -0.1973 0.4082 0.044 Uiso 0.53(2) 1 calc R U P A 1
C15D C 0.4733(16) -0.2318(8) 0.3858(16) 0.046(6) Uiso 0.53(2) 1 d . . P A 1
C15E C 0.5827(11) -0.2228(6) 0.3887(11) 0.022(4) Uiso 0.53(2) 1 d . . P A 1
H15E H 0.6237 -0.2468 0.3713 0.027 Uiso 0.53(2) 1 calc R U P A 1
C15F C 0.6277(12) -0.1821(6) 0.4149(12) 0.023(4) Uiso 0.53(2) 1 d . . P A 1
H15F H 0.6986 -0.1772 0.4117 0.028 Uiso 0.53(2) 1 calc R U P A 1
C15G C 0.4179(19) -0.2761(9) 0.3542(18) 0.067(7) Uiso 0.53(2) 1 d . . P A 1
H151 H 0.4693 -0.3004 0.3488 0.100 Uiso 0.53(2) 1 calc R U P A 1
H152 H 0.3727 -0.2700 0.3009 0.100 Uiso 0.53(2) 1 calc R U P A 1
H153 H 0.3753 -0.2870 0.3919 0.100 Uiso 0.53(2) 1 calc R U P A 1
C15H C 0.581(2) -0.1504(10) 0.4615(18) 0.021(7) Uiso 0.47(2) 1 d . . P A 2
C15I C 0.6374(14) -0.1892(7) 0.4503(14) 0.025(5) Uiso 0.47(2) 1 d . . P A 2
H15I H 0.7113 -0.1867 0.4580 0.030 Uiso 0.47(2) 1 calc R U P A 2
C15J C 0.5908(15) -0.2308(8) 0.4286(16) 0.040(6) Uiso 0.47(2) 1 d . . P A 2
H15J H 0.6301 -0.2570 0.4163 0.047 Uiso 0.47(2) 1 calc R U P A 2
C15K C 0.4829(17) -0.2349(8) 0.4243(17) 0.043(6) Uiso 0.47(2) 1 d . . P A 2
C15L C 0.4238(15) -0.1983(7) 0.4387(14) 0.022(5) Uiso 0.47(2) 1 d . . P A 2
H15L H 0.3504 -0.2016 0.4335 0.027 Uiso 0.47(2) 1 calc R U P A 2
C15M C 0.4709(19) -0.1578(9) 0.4603(16) 0.032(7) Uiso 0.47(2) 1 d . . P A 2
H15M H 0.4314 -0.1325 0.4756 0.039 Uiso 0.47(2) 1 calc R U P A 2
C15N C 0.4318(17) -0.2839(8) 0.3952(16) 0.045(6) Uiso 0.47(2) 1 d . . P A 2
H154 H 0.3563 -0.2823 0.3923 0.068 Uiso 0.47(2) 1 calc R U P A 2
H155 H 0.4626 -0.3085 0.4337 0.068 Uiso 0.47(2) 1 calc R U P A 2
H156 H 0.4447 -0.2913 0.3414 0.068 Uiso 0.47(2) 1 calc R U P A 2
C16 C 0.7240(6) -0.1019(3) 0.5440(5) 0.0291(19) Uani 1 1 d . . . . .
C17 C 0.7497(7) -0.1404(3) 0.5954(6) 0.038(2) Uani 1 1 d . U . . .
H17 H 0.7084 -0.1679 0.5965 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8456(5) -0.1314(3) 0.6442(5) 0.0296(19) Uani 1 1 d . . . . .
H18 H 0.8841 -0.1519 0.6843 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8758(6) -0.0868(3) 0.6241(5) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.9711(5) -0.0652(3) 0.6561(5) 0.0265(19) Uani 1 1 d . . . . .
C20A C 1.0406(6) -0.0930(3) 0.7273(5) 0.0274(19) Uani 1 1 d . . . . .
C20B C 1.0936(6) -0.1338(3) 0.7137(5) 0.0299(19) Uani 1 1 d . . . . .
H20B H 1.0886 -0.1452 0.6600 0.036 Uiso 1 1 calc R U . . .
C20C C 1.1524(7) -0.1569(3) 0.7775(6) 0.042(2) Uani 1 1 d . . . . .
H20C H 1.1869 -0.1851 0.7673 0.050 Uiso 1 1 calc R U . . .
C20D C 1.1648(6) -0.1415(3) 0.8576(6) 0.044(3) Uani 1 1 d . . . . .
H20D H 1.2081 -0.1578 0.9013 0.053 Uiso 1 1 calc R U . . .
C20E C 1.1093(7) -0.1000(4) 0.8702(6) 0.043(2) Uani 1 1 d . . . . .
H20E H 1.1152 -0.0883 0.9238 0.052 Uiso 1 1 calc R U . . .
C20F C 1.0477(6) -0.0766(4) 0.8069(6) 0.040(2) Uani 1 1 d . . . . .
H20F H 1.0098 -0.0494 0.8166 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9452(6) 0.0118(3) 0.5846(5) 0.0271(18) Uani 1 1 d . . . . .
Pd2 Pd 0.08486(5) 0.41557(3) 0.43551(5) 0.0337(3) Uani 0.898(3) 1 d . . P B 1
Cl1 Cl 0.0954(2) 0.34085(10) 0.48973(16) 0.0416(6) Uani 0.898(3) 1 d . . P B 1
Cl2 Cl 0.0638(2) 0.38461(10) 0.30759(15) 0.0476(7) Uani 0.898(3) 1 d . . P B 1
Cl3 Cl 0.0741(2) 0.49227(10) 0.38557(16) 0.0450(7) Uani 0.898(3) 1 d . . P B 1
O1 O 0.1049(6) 0.4415(3) 0.5517(5) 0.058(2) Uani 0.898(3) 1 d . . P B 1
Pd3 Pd 0.0514(14) 0.4538(7) 0.4603(12) 0.143(8) Uiso 0.102(3) 1 d . . P B 2
Cl4 Cl 0.085(4) 0.376(2) 0.502(4) 0.138(19) Uiso 0.102(3) 1 d . . P B 2
Cl5 Cl 0.109(3) 0.4325(17) 0.332(3) 0.112(14) Uiso 0.102(3) 1 d . . P B 2
Cl6 Cl 0.022(3) 0.5326(16) 0.425(3) 0.104(13) Uiso 0.102(3) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C21 Pd1 N24 92.9(3) . .
C21 Pd1 N22 92.3(3) . .
N24 Pd1 N22 174.3(3) . .
C21 Pd1 S23 167.6(2) . .
N24 Pd1 S23 87.48(19) . .
N22 Pd1 S23 87.98(18) . .
C11 S23 C14 94.3(5) . .
C11 S23 Pd1 114.6(3) . .
C14 S23 Pd1 114.5(3) . .
C6 N22 C9 107.1(7) . .
C6 N22 Pd1 124.9(6) . .
C9 N22 Pd1 127.2(5) . .
C16 N24 C19 104.7(7) . .
C16 N24 Pd1 130.2(6) . .
C19 N24 Pd1 123.1(5) . .
C21 C1 C20 122.5(7) . .
C21 C1 C2 108.5(7) . .
C20 C1 C2 128.9(7) . .
C2A C2 C3 127.1(7) . .
C2A C2 C1 126.4(7) . .
C3 C2 C1 106.3(7) . .
C2 C3 C3A 125.8(7) . .
C2 C3 C4 108.0(7) . .
C3A C3 C4 126.1(8) . .
C2B C2A C2 129.7(9) . .
C2B C2A H2A 115.2 . .
C2 C2A H2A 115.2 . .
C2C C2B C2A 129.2(8) . .
C2C C2B H2B 115.4 . .
C2A C2B H2B 115.4 . .
C2B C2C C3B 126.4(8) . .
C2B C2C H2C 116.8 . .
C3B C2C H2C 116.8 . .
C21 C4 C5 125.4(7) . .
C21 C4 C3 107.9(7) . .
C5 C4 C3 126.5(8) . .
C3B C3A C3 128.2(9) . .
C3B C3A H3A 115.9 . .
C3 C3A H3A 115.9 . .
C3A C3B C2C 131.3(8) . .
C3A C3B H3B 114.3 . .
C2C C3B H3B 114.3 . .
C6 C5 C4 125.4(8) . .
C6 C5 C5A 113.2(7) . .
C4 C5 C5A 121.1(7) . .
C5B C5A C5F 120.0 . .
C5B C5A C5 119.0(5) . .
C5F C5A C5 121.0(5) . .
C5A C5B C5C 120.0 . .
C5A C5B H5B 120.0 . .
C5C C5B H5B 120.0 . .
C5D C5C C5B 120.0 . .
C5D C5C H5C 120.0 . .
C5B C5C H5C 120.0 . .
C5E C5D C5C 120.0 . .
C5E C5D H5D 120.0 . .
C5C C5D H5D 120.0 . .
C5D C5E C5F 120.0 . .
C5D C5E H5E 120.0 . .
C5F C5E H5E 120.0 . .
C5E C5F C5A 120.0 . .
C5E C5F H5F 120.0 . .
C5A C5F H5F 120.0 . .
N22 C6 C5 125.6(8) . .
N22 C6 C7 110.0(7) . .
C5 C6 C7 124.4(8) . .
C8 C7 C6 106.6(8) . .
C8 C7 H7 126.7 . .
C6 C7 H7 126.7 . .
C7 C8 C9 108.6(8) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
N22 C9 C8 107.6(7) . .
N22 C9 C10 131.6(8) . .
C8 C9 C10 120.8(8) . .
C11 C10 C9 123.1(8) . .
C11 C10 C10A 118.1(8) . .
C9 C10 C10A 118.8(8) . .
C10F C10A C10B 118.3(9) . .
C10F C10A C10 122.0(8) . .
C10B C10A C10 119.6(7) . .
C10C C10B C10A 121.1(8) . .
C10C C10B H10D 119.5 . .
C10A C10B H10D 119.5 . .
C10B C10C C10D 119.9(8) . .
C10B C10C H10G 120.1 . .
C10D C10C H10G 120.1 . .
C10E C10D C10C 118.4(9) . .
C10E C10D C10G 124.4(8) . .
C10C C10D C10G 117.1(9) . .
C10D C10E C10F 121.9(8) . .
C10D C10E H10E 119.1 . .
C10F C10E H10E 119.1 . .
C10A C10F C10E 120.4(9) . .
C10A C10F H10F 119.8 . .
C10E C10F H10F 119.8 . .
C10D C10G H10A 109.5 . .
C10D C10G H10B 109.5 . .
H10A C10G H10B 109.5 . .
C10D C10G H10C 109.5 . .
H10A C10G H10C 109.5 . .
H10B C10G H10C 109.5 . .
C10 C11 C12 132.7(9) . .
C10 C11 S23 120.3(7) . .
C12 C11 S23 106.9(7) . .
C13 C12 C11 116.2(8) . .
C13 C12 H12 121.9 . .
C11 C12 H12 121.9 . .
C12 C13 C14 113.2(8) . .
C12 C13 H13 123.4 . .
C14 C13 H13 123.4 . .
C15 C14 C13 132.8(8) . .
C15 C14 S23 119.8(7) . .
C13 C14 S23 106.9(7) . .
C14 C15 C16 125.0(8) . .
C14 C15 C15A 112.2(14) . .
C16 C15 C15A 122.7(14) . .
C14 C15 C15H 121.1(13) . .
C16 C15 C15H 113.9(13) . .
C15B C15A C15F 116(3) . .
C15B C15A C15 122(3) . .
C15F C15A C15 122(2) . .
C15A C15B C15C 119(2) . .
C15A C15B H15B 120.4 . .
C15C C15B H15B 120.4 . .
C15D C15C C15B 126.5(19) . .
C15D C15C H15C 116.8 . .
C15B C15C H15C 116.8 . .
C15C C15D C15E 112.5(18) . .
C15C C15D C15G 123.2(19) . .
C15E C15D C15G 124.3(18) . .
C15F C15E C15D 122.0(15) . .
C15F C15E H15E 119.0 . .
C15D C15E H15E 119.0 . .
C15E C15F C15A 122.9(18) . .
C15E C15F H15F 118.6 . .
C15A C15F H15F 118.6 . .
C15D C15G H151 109.5 . .
C15D C15G H152 109.5 . .
H151 C15G H152 109.5 . .
C15D C15G H153 109.5 . .
H151 C15G H153 109.5 . .
H152 C15G H153 109.5 . .
C15I C15H C15M 117(2) . .
C15I C15H C15 123(2) . .
C15M C15H C15 120(2) . .
C15J C15I C15H 121.1(19) . .
C15J C15I H15I 119.4 . .
C15H C15I H15I 119.4 . .
C15I C15J C15K 119(2) . .
C15I C15J H15J 120.6 . .
C15K C15J H15J 120.6 . .
C15L C15K C15J 122(2) . .
C15L C15K C15N 120.9(18) . .
C15J C15K C15N 116.5(19) . .
C15M C15L C15K 118(2) . .
C15M C15L H15L 121.0 . .
C15K C15L H15L 121.0 . .
C15L C15M C15H 122(2) . .
C15L C15M H15M 118.8 . .
C15H C15M H15M 118.8 . .
C15K C15N H154 109.5 . .
C15K C15N H155 109.5 . .
H154 C15N H155 109.5 . .
C15K C15N H156 109.5 . .
H154 C15N H156 109.5 . .
H155 C15N H156 109.5 . .
N24 C16 C17 110.8(8) . .
N24 C16 C15 128.1(8) . .
C17 C16 C15 121.1(7) . .
C18 C17 C16 107.4(8) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C17 C18 C19 107.1(8) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
C18 C19 C20 125.8(8) . .
C18 C19 N24 110.0(7) . .
C20 C19 N24 123.9(8) . .
C19 C20 C1 128.7(8) . .
C19 C20 C20A 113.8(7) . .
C1 C20 C20A 117.3(6) . .
C20B C20A C20F 119.9(8) . .
C20B C20A C20 121.6(7) . .
C20F C20A C20 118.5(7) . .
C20C C20B C20A 119.4(8) . .
C20C C20B H20B 120.3 . .
C20A C20B H20B 120.3 . .
C20B C20C C20D 123.2(9) . .
C20B C20C H20C 118.4 . .
C20D C20C H20C 118.4 . .
C20C C20D C20E 116.5(8) . .
C20C C20D H20D 121.7 . .
C20E C20D H20D 121.7 . .
C20F C20E C20D 121.3(9) . .
C20F C20E H20E 119.4 . .
C20D C20E H20E 119.4 . .
C20E C20F C20A 119.7(9) . .
C20E C20F H20F 120.1 . .
C20A C20F H20F 120.1 . .
C1 C21 C4 108.5(7) . .
C1 C21 Pd1 126.2(6) . .
C4 C21 Pd1 124.7(6) . .
O1 Pd2 Cl2 178.4(2) . .
O1 Pd2 Cl1 88.0(2) . .
Cl2 Pd2 Cl1 90.39(10) . .
O1 Pd2 Cl3 89.8(2) . .
Cl2 Pd2 Cl3 91.78(10) . .
Cl1 Pd2 Cl3 177.81(10) . .
Cl6 Pd3 Cl4 177(2) . .
Cl6 Pd3 Cl6 88.8(16) . 3_566
Cl4 Pd3 Cl6 89.2(19) . 3_566
Cl6 Pd3 Cl5 94.2(16) . .
Cl4 Pd3 Cl5 88.0(19) . .
Cl6 Pd3 Cl5 172.5(17) 3_566 .
Pd3 Cl6 Pd3 91.2(16) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C21 1.997(7) .
Pd1 N24 2.040(7) .
Pd1 N22 2.045(7) .
Pd1 S23 2.245(2) .
S23 C11 1.743(9) .
S23 C14 1.747(8) .
N22 C6 1.360(10) .
N22 C9 1.390(11) .
N24 C16 1.369(10) .
N24 C19 1.403(11) .
C1 C21 1.399(11) .
C1 C20 1.431(11) .
C1 C2 1.458(10) .
C2 C2A 1.395(11) .
C2 C3 1.419(11) .
C3 C3A 1.441(12) .
C3 C4 1.444(11) .
C2A C2B 1.392(11) .
C2A H2A 0.9500 .
C2B C2C 1.371(11) .
C2B H2B 0.9500 .
C2C C3B 1.371(12) .
C2C H2C 0.9500 .
C4 C21 1.407(12) .
C4 C5 1.423(12) .
C3A C3B 1.370(12) .
C3A H3A 0.9500 .
C3B H3B 0.9500 .
C5 C6 1.398(11) .
C5 C5A 1.495(9) .
C5A C5B 1.3900 .
C5A C5F 1.3900 .
C5B C5C 1.3900 .
C5B H5B 0.9500 .
C5C C5D 1.3900 .
C5C H5C 0.9500 .
C5D C5E 1.3900 .
C5D H5D 0.9500 .
C5E C5F 1.3900 .
C5E H5E 0.9500 .
C5F H5F 0.9500 .
C6 C7 1.430(11) .
C7 C8 1.344(11) .
C7 H7 0.9500 .
C8 C9 1.436(12) .
C8 H8 0.9500 .
C9 C10 1.447(12) .
C10 C11 1.354(12) .
C10 C10A 1.492(12) .
C10A C10F 1.348(11) .
C10A C10B 1.421(12) .
C10B C10C 1.347(12) .
C10B H10D 0.9500 .
C10C C10D 1.440(11) .
C10C H10G 0.9500 .
C10D C10E 1.320(14) .
C10D C10G 1.495(15) .
C10E C10F 1.419(13) .
C10E H10E 0.9500 .
C10F H10F 0.9500 .
C10G H10A 0.9800 .
C10G H10B 0.9800 .
C10G H10C 0.9800 .
C11 C12 1.408(12) .
C12 C13 1.366(13) .
C12 H12 0.9500 .
C13 C14 1.448(13) .
C13 H13 0.9500 .
C14 C15 1.359(12) .
C15 C16 1.443(12) .
C15 C15A 1.49(3) .
C15 C15H 1.54(3) .
C15A C15B 1.34(4) .
C15A C15F 1.43(4) .
C15B C15C 1.41(3) .
C15B H15B 0.9500 .
C15C C15D 1.35(3) .
C15C H15C 0.9500 .
C15D C15E 1.44(2) .
C15D C15G 1.49(3) .
C15E C15F 1.33(2) .
C15E H15E 0.9500 .
C15F H15F 0.9500 .
C15G H151 0.9800 .
C15G H152 0.9800 .
C15G H153 0.9800 .
C15H C15I 1.36(3) .
C15H C15M 1.45(4) .
C15I C15J 1.34(3) .
C15I H15I 0.9500 .
C15J C15K 1.40(3) .
C15J H15J 0.9500 .
C15K C15L 1.35(3) .
C15K C15N 1.57(3) .
C15L C15M 1.32(3) .
C15L H15L 0.9500 .
C15M H15M 0.9500 .
C15N H154 0.9800 .
C15N H155 0.9800 .
C15N H156 0.9800 .
C16 C17 1.389(12) .
C17 C18 1.371(11) .
C17 H17 0.9500 .
C18 C19 1.387(12) .
C18 H18 0.9500 .
C19 C20 1.393(11) .
C20 C20A 1.559(12) .
C20A C20B 1.390(11) .
C20A C20F 1.405(12) .
C20B C20C 1.352(12) .
C20B H20B 0.9500 .
C20C C20D 1.396(13) .
C20C H20C 0.9500 .
C20D C20E 1.422(13) .
C20D H20D 0.9500 .
C20E C20F 1.364(13) .
C20E H20E 0.9500 .
C20F H20F 0.9500 .
Pd2 O1 2.056(8) .
Pd2 Cl2 2.290(3) .
Pd2 Cl1 2.299(3) .
Pd2 Cl3 2.324(3) .
Pd3 Cl6 2.32(5) .
Pd3 Cl4 2.33(6) .
Pd3 Cl6 2.36(5) 3_566
Pd3 Cl5 2.52(5) .
Cl6 Pd3 2.36(5) 3_566
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.000 1137 486 ' '
2 -0.027 0.500 0.500 1137 486 ' '
