#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:12:29 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041617.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_7041617
loop_
_publ_author_name
'Wang, Yu-Ting'
'Gao, Bin-Bin'
'Wang, Fan'
'Liu, Shi-Yuan'
'Yu, Hong'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
_publ_section_title
;
 Palladium(ii) and palladium(ii)-silver(i) complexes with N-heterocyclic
 carbene and zwitterionic thiolate mixed ligands: synthesis, structural
 characterization and catalytic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1832
_journal_page_last               1839
_journal_paper_doi               10.1039/c6dt04599e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C74 H110 N14 Pd4 S6, 6(C F3 O3 S), 2(Cl) [+ solvent]'
_chemical_formula_sum            'C80 H110 Cl2 F18 N14 O18 Pd4 S12'
_chemical_formula_weight         2779.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                101.276(4)
_cell_angle_beta                 107.340(5)
_cell_angle_gamma                97.781(4)
_cell_formula_units_Z            1
_cell_length_a                   12.6916(6)
_cell_length_b                   15.6346(5)
_cell_length_c                   17.4360(9)
_cell_measurement_reflns_used    4942
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3650
_cell_measurement_theta_min      3.2120
_cell_volume                     3168.7(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.716
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13957
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1340P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6175
_reflns_number_total             13957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04599e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7041612--7041617.cif.'
_cod_database_code               7041617
_publcif_datablock.id            {0e211a48-f2f0-46ad-951f-b720166924e4}
_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   0.902
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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 -0.13644(6) -0.05034(4) 0.56678(5) 0.0532(3) Uani 1 1 d . . . . .
Pd2 Pd -0.00902(6) -0.15694(4) 0.46554(4) 0.0494(3) Uani 1 1 d . . . . .
S1 S 0.0598(2) -0.03491(15) 0.58597(15) 0.0570(6) Uani 1 1 d . . . . .
S2 S -0.1258(2) -0.19983(15) 0.53784(16) 0.0549(6) Uani 1 1 d . . . . .
S3 S 0.1374(2) -0.10167(15) 0.42128(15) 0.0552(6) Uani 1 1 d . . . . .
N1 N -0.3656(9) -0.1214(6) 0.5788(8) 0.080(3) Uani 1 1 d . . . . .
N2 N -0.3816(8) -0.0681(5) 0.4736(7) 0.073(3) Uani 1 1 d . . . . .
N3 N -0.0791(7) -0.3453(5) 0.3632(6) 0.065(2) Uani 1 1 d . . . . .
N4 N -0.1529(7) -0.2621(5) 0.2896(5) 0.061(2) Uani 1 1 d . . . . .
N6 N -0.5794(8) -0.4237(6) 0.3139(8) 0.095(3) Uani 1 1 d . . . . .
N7 N 0.0290(9) -0.3104(6) 0.0675(6) 0.080(3) Uani 1 1 d . . . . .
C1 C -0.3033(10) -0.0783(6) 0.5408(7) 0.066(3) Uani 1 1 d . . . . .
C2 C -0.3160(13) -0.1447(9) 0.6552(10) 0.109(5) Uani 1 1 d . . . . .
H2A H -0.3060 -0.0949 0.7015 0.164 Uiso 1 1 calc R U . . .
H2B H -0.2433 -0.1590 0.6574 0.164 Uiso 1 1 calc R U . . .
H2C H -0.3652 -0.1961 0.6585 0.164 Uiso 1 1 calc R U . . .
C3 C -0.4776(12) -0.1373(7) 0.5356(12) 0.101(5) Uani 1 1 d . . . . .
H3 H -0.5361 -0.1657 0.5502 0.122 Uiso 1 1 calc R U . . .
C4 C -0.4899(11) -0.1051(7) 0.4684(12) 0.101(5) Uani 1 1 d . . . . .
H4 H -0.5577 -0.1071 0.4265 0.122 Uiso 1 1 calc R U . . .
C5 C -0.3603(10) -0.0271(8) 0.4105(9) 0.091(4) Uani 1 1 d . . . . .
H5A H -0.2806 -0.0185 0.4175 0.136 Uiso 1 1 calc R U . . .
H5B H -0.3825 0.0302 0.4159 0.136 Uiso 1 1 calc R U . . .
H5C H -0.4036 -0.0654 0.3560 0.136 Uiso 1 1 calc R U . . .
C6 C -0.0827(9) -0.2619(6) 0.3658(7) 0.062(3) Uani 1 1 d . . . . .
C7 C -0.1832(10) -0.1846(8) 0.2611(7) 0.080(3) Uani 1 1 d . . . . .
H7A H -0.1331 -0.1310 0.2997 0.120 Uiso 1 1 calc R U . . .
H7B H -0.2604 -0.1826 0.2580 0.120 Uiso 1 1 calc R U . . .
H7C H -0.1764 -0.1886 0.2066 0.120 Uiso 1 1 calc R U . . .
C8 C -0.1904(10) -0.3501(8) 0.2429(9) 0.081(4) Uani 1 1 d . . . . .
H8 H -0.2411 -0.3697 0.1882 0.097 Uiso 1 1 calc R U . . .
C9 C -0.1437(11) -0.3996(8) 0.2876(9) 0.090(4) Uani 1 1 d . . . . .
H9 H -0.1524 -0.4618 0.2713 0.109 Uiso 1 1 calc R U . . .
C10 C -0.0100(10) -0.3775(6) 0.4318(8) 0.082(4) Uani 1 1 d . . . . .
H10A H -0.0502 -0.3838 0.4703 0.123 Uiso 1 1 calc R U . . .
H10B H 0.0609 -0.3351 0.4604 0.123 Uiso 1 1 calc R U . . .
H10C H 0.0047 -0.4348 0.4095 0.123 Uiso 1 1 calc R U . . .
C11 C 0.1253(8) -0.0819(7) 0.6662(6) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.2026(9) -0.1344(8) 0.6579(7) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.2125 -0.1505 0.6061 0.088 Uiso 1 1 calc R U . . .
C13 C 0.2665(11) -0.1643(11) 0.7238(10) 0.108(5) Uani 1 1 d . . . . .
H13 H 0.3202 -0.1984 0.7172 0.129 Uiso 1 1 calc R U . . .
C14 C 0.2485(14) -0.1424(13) 0.7990(10) 0.120(6) Uani 1 1 d D . . . .
C15 C 0.1680(15) -0.0930(14) 0.8086(9) 0.138(7) Uani 1 1 d . . . . .
H15 H 0.1555 -0.0794 0.8597 0.165 Uiso 1 1 calc R U . . .
C16 C 0.1074(10) -0.0647(10) 0.7432(7) 0.088(4) Uani 1 1 d . . . . .
H16 H 0.0519 -0.0325 0.7496 0.106 Uiso 1 1 calc R U . . .
N5 N 0.3132(15) -0.1873(18) 0.8649(13) 0.170(7) Uani 0.675(15) 1 d D U P A 1
C17 C 0.260(2) -0.195(2) 0.9305(16) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H17A H 0.1835 -0.2298 0.9045 0.245 Uiso 0.675(15) 1 calc R U P A 1
H17B H 0.2585 -0.1359 0.9599 0.245 Uiso 0.675(15) 1 calc R U P A 1
H17C H 0.3037 -0.2242 0.9693 0.245 Uiso 0.675(15) 1 calc R U P A 1
C18 C 0.4343(17) -0.138(2) 0.8957(19) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H18A H 0.4614 -0.1391 0.8491 0.245 Uiso 0.675(15) 1 calc R U P A 1
H18B H 0.4800 -0.1667 0.9342 0.245 Uiso 0.675(15) 1 calc R U P A 1
H18C H 0.4396 -0.0768 0.9237 0.245 Uiso 0.675(15) 1 calc R U P A 1
C19 C 0.322(2) -0.282(2) 0.8315(17) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H19A H 0.3514 -0.2843 0.7860 0.245 Uiso 0.675(15) 1 calc R U P A 1
H19B H 0.2476 -0.3205 0.8119 0.245 Uiso 0.675(15) 1 calc R U P A 1
H19C H 0.3720 -0.3018 0.8753 0.245 Uiso 0.675(15) 1 calc R U P A 1
N5A N 0.316(4) -0.151(3) 0.8862(18) 0.164(6) Uani 0.325(15) 1 d D U P A 2
C17A C 0.361(4) -0.064(3) 0.953(3) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H17D H 0.4123 -0.0243 0.9377 0.245 Uiso 0.325(15) 1 calc R U P A 2
H17E H 0.4003 -0.0760 1.0052 0.245 Uiso 0.325(15) 1 calc R U P A 2
H17F H 0.2985 -0.0364 0.9581 0.245 Uiso 0.325(15) 1 calc R U P A 2
C18A C 0.403(5) -0.196(5) 0.863(4) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H18D H 0.4586 -0.1528 0.8544 0.245 Uiso 0.325(15) 1 calc R U P A 2
H18E H 0.3669 -0.2425 0.8117 0.245 Uiso 0.325(15) 1 calc R U P A 2
H18F H 0.4406 -0.2224 0.9066 0.245 Uiso 0.325(15) 1 calc R U P A 2
C19A C 0.235(5) -0.229(4) 0.889(4) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H19D H 0.1712 -0.2092 0.9011 0.245 Uiso 0.325(15) 1 calc R U P A 2
H19E H 0.2728 -0.2570 0.9311 0.245 Uiso 0.325(15) 1 calc R U P A 2
H19F H 0.2077 -0.2722 0.8351 0.245 Uiso 0.325(15) 1 calc R U P A 2
C20 C -0.2588(7) -0.2657(5) 0.4692(6) 0.051(2) Uani 1 1 d . . . . .
C21 C -0.3047(9) -0.3394(6) 0.4898(7) 0.067(3) Uani 1 1 d . . . . .
H21 H -0.2651 -0.3536 0.5389 0.080 Uiso 1 1 calc R U . . .
C22 C -0.4074(10) -0.3924(7) 0.4399(9) 0.082(4) Uani 1 1 d . . . . .
H22 H -0.4370 -0.4431 0.4542 0.098 Uiso 1 1 calc R U . . .
C23 C -0.4652(9) -0.3709(7) 0.3701(9) 0.075(3) Uani 1 1 d . . . . .
C24 C -0.4220(9) -0.2972(7) 0.3457(7) 0.066(3) Uani 1 1 d . . . . .
H24 H -0.4616 -0.2839 0.2961 0.079 Uiso 1 1 calc R U . . .
C25 C -0.3182(8) -0.2446(6) 0.3976(6) 0.058(2) Uani 1 1 d . . . . .
H25 H -0.2881 -0.1938 0.3837 0.069 Uiso 1 1 calc R U . . .
C26 C -0.6649(10) -0.3701(11) 0.3170(13) 0.144(7) Uani 1 1 d . . . . .
H26A H -0.7394 -0.4085 0.2929 0.216 Uiso 1 1 calc R U . . .
H26B H -0.6592 -0.3256 0.2858 0.216 Uiso 1 1 calc R U . . .
H26C H -0.6528 -0.3407 0.3742 0.216 Uiso 1 1 calc R U . . .
C27 C -0.5790(18) -0.4552(16) 0.2274(13) 0.210(12) Uani 1 1 d . . . . .
H27A H -0.5471 -0.4054 0.2101 0.315 Uiso 1 1 calc R U . . .
H27B H -0.6557 -0.4801 0.1904 0.315 Uiso 1 1 calc R U . . .
H27C H -0.5340 -0.5005 0.2256 0.315 Uiso 1 1 calc R U . . .
C28 C -0.6093(14) -0.5063(9) 0.3419(14) 0.174(10) Uani 1 1 d . . . . .
H28A H -0.6808 -0.5420 0.3033 0.261 Uiso 1 1 calc R U . . .
H28B H -0.6152 -0.4893 0.3968 0.261 Uiso 1 1 calc R U . . .
H28C H -0.5509 -0.5408 0.3437 0.261 Uiso 1 1 calc R U . . .
C29 C 0.1115(8) -0.1585(6) 0.3171(6) 0.058(3) Uani 1 1 d . . . . .
C30 C 0.1128(7) -0.2495(6) 0.2984(6) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.1335 -0.2778 0.3419 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0846(9) -0.2982(7) 0.2183(7) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.0800 -0.3602 0.2060 0.082 Uiso 1 1 calc R U . . .
C32 C 0.0628(9) -0.2533(7) 0.1553(6) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.0698(10) -0.1652(7) 0.1726(7) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.0591 -0.1358 0.1296 0.096 Uiso 1 1 calc R U . . .
C34 C 0.0924(9) -0.1168(6) 0.2530(7) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.0948 -0.0551 0.2640 0.081 Uiso 1 1 calc R U . . .
C35 C 0.1185(14) -0.3665(12) 0.0605(10) 0.140(6) Uani 1 1 d . . . . .
H35A H 0.1030 -0.3958 0.0027 0.210 Uiso 1 1 calc R U . . .
H35B H 0.1158 -0.4110 0.0920 0.210 Uiso 1 1 calc R U . . .
H35C H 0.1928 -0.3279 0.0824 0.210 Uiso 1 1 calc R U . . .
C36 C -0.0783(15) -0.3710(14) 0.0461(11) 0.172(9) Uani 1 1 d . . . . .
H36A H -0.0693 -0.4147 0.0789 0.258 Uiso 1 1 calc R U . . .
H36B H -0.1040 -0.4012 -0.0124 0.258 Uiso 1 1 calc R U . . .
H36C H -0.1334 -0.3377 0.0575 0.258 Uiso 1 1 calc R U . . .
C37 C 0.029(2) -0.2557(12) 0.0101(10) 0.196(11) Uani 1 1 d . . . . .
H37A H 0.0431 -0.2886 -0.0377 0.294 Uiso 1 1 calc R U . . .
H37B H 0.0874 -0.2022 0.0371 0.294 Uiso 1 1 calc R U . . .
H37C H -0.0439 -0.2392 -0.0076 0.294 Uiso 1 1 calc R U . . .
S5 S 0.0421(3) 0.4353(2) 0.2127(2) 0.0916(10) Uani 1 1 d . . . . .
O4 O -0.0754(9) 0.4137(8) 0.1621(7) 0.143(4) Uani 1 1 d . . . . .
O5 O 0.1112(8) 0.4438(6) 0.1673(5) 0.120(4) Uani 1 1 d . . . . .
O6 O 0.0759(10) 0.5107(7) 0.2862(8) 0.146(4) Uani 1 1 d . . . . .
C39 C 0.0575(14) 0.3440(10) 0.2599(12) 0.111(5) Uani 1 1 d . . . . .
F4 F -0.0045(11) 0.3368(9) 0.3056(8) 0.195(6) Uani 1 1 d . . . . .
F5 F 0.1633(8) 0.3505(8) 0.3079(8) 0.178(5) Uani 1 1 d . . . . .
F6 F 0.0337(9) 0.2667(6) 0.2012(8) 0.163(4) Uani 1 1 d . . . . .
S4 S 0.3654(4) 0.6596(3) 0.5792(4) 0.1242(17) Uani 1 1 d D . . . .
O1 O 0.4284(9) 0.7128(11) 0.6596(9) 0.180(6) Uani 1 1 d D . . . .
O2 O 0.4288(9) 0.6046(7) 0.5479(9) 0.155(5) Uani 1 1 d D . . . .
O3 O 0.2974(9) 0.7028(8) 0.5203(9) 0.166(6) Uani 1 1 d D . . . .
C38 C 0.2605(13) 0.5865(9) 0.5930(7) 0.175(3) Uani 1 1 d D . . . .
F1 F 0.3024(8) 0.5407(6) 0.6490(7) 0.175(3) Uani 1 1 d D . . . .
F2 F 0.1883(8) 0.6296(6) 0.6184(7) 0.175(3) Uani 1 1 d D . . . .
F3 F 0.1996(8) 0.5247(7) 0.5220(7) 0.175(3) Uani 1 1 d D . . . .
S6 S 0.5433(11) 0.1661(9) 0.8369(7) 0.163(4) Uani 0.558(11) 1 d D U P B 1
O7 O 0.4340(16) 0.146(2) 0.7727(15) 0.198(12) Uani 0.558(11) 1 d D U P B 1
O8 O 0.520(2) 0.148(3) 0.9057(14) 0.268(14) Uani 0.558(11) 1 d D U P B 1
O9 O 0.625(3) 0.2418(16) 0.840(2) 0.255(13) Uani 0.558(11) 1 d D U P B 1
C40 C 0.6070(18) 0.0802(17) 0.8049(14) 0.140(7) Uani 0.558(11) 1 d D U P B 1
F7 F 0.7073(16) 0.087(2) 0.8613(14) 0.196(9) Uani 0.558(11) 1 d D U P B 1
F8 F 0.535(3) 0.0026(16) 0.791(2) 0.240(11) Uani 0.558(11) 1 d D U P B 1
F9 F 0.6192(17) 0.0754(19) 0.7299(11) 0.198(9) Uani 0.558(11) 1 d D U P B 1
S6A S 0.6053(12) 0.1495(10) 0.8104(8) 0.155(5) Uani 0.442(11) 1 d D U P B 2
O7A O 0.491(2) 0.164(2) 0.780(2) 0.196(12) Uani 0.442(11) 1 d D U P B 2
O8A O 0.639(3) 0.155(3) 0.7422(17) 0.232(15) Uani 0.442(11) 1 d D U P B 2
O9A O 0.673(3) 0.198(2) 0.8933(13) 0.205(13) Uani 0.442(11) 1 d D U P B 2
C40A C 0.598(3) 0.0404(18) 0.8164(17) 0.181(9) Uani 0.442(11) 1 d D U P B 2
F7A F 0.525(3) -0.0164(19) 0.7467(18) 0.206(13) Uani 0.442(11) 1 d D U P B 2
F8A F 0.699(3) 0.019(2) 0.829(3) 0.284(15) Uani 0.442(11) 1 d D U P B 2
F9A F 0.569(3) 0.026(2) 0.8821(18) 0.264(14) Uani 0.442(11) 1 d D U P B 2
Cl1A Cl 0.0000 0.0000 0.0000 0.342(10) Uani 0.8 2 d S . P C 1
Cl1B Cl 0.087(4) -0.057(2) -0.004(2) 0.342(10) Uani 0.3 1 d . . P D 2
Cl1C Cl 0.086(6) 0.051(4) 0.135(3) 0.342(10) Uani 0.2 1 d . . P E 3
Cl1D Cl -0.271(12) -0.190(7) 0.026(6) 0.342(10) Uani 0.1 1 d . . P F 4
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'
F F 0.0171 0.0103 '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'
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
C1 Pd1 S2 93.1(3) . .
C1 Pd1 S3 90.8(3) . 2_556
S2 Pd1 S3 171.19(9) . 2_556
C1 Pd1 S1 172.7(3) . .
S2 Pd1 S1 80.38(8) . .
S3 Pd1 S1 95.21(8) 2_556 .
C1 Pd1 Pd2 123.8(3) . .
S2 Pd1 Pd2 47.74(6) . .
S3 Pd1 Pd2 123.86(6) 2_556 .
S1 Pd1 Pd2 49.08(6) . .
C6 Pd2 S2 94.4(3) . .
C6 Pd2 S3 96.0(3) . .
S2 Pd2 S3 167.65(10) . .
C6 Pd2 S1 174.1(3) . .
S2 Pd2 S1 80.25(8) . .
S3 Pd2 S1 89.59(8) . .
C6 Pd2 Pd1 125.3(3) . .
S2 Pd2 Pd1 47.68(6) . .
S3 Pd2 Pd1 128.46(6) . .
S1 Pd2 Pd1 48.96(6) . .
C11 S1 Pd1 110.2(3) . .
C11 S1 Pd2 104.3(3) . .
Pd1 S1 Pd2 81.96(8) . .
C20 S2 Pd1 109.9(3) . .
C20 S2 Pd2 111.6(3) . .
Pd1 S2 Pd2 84.58(8) . .
C29 S3 Pd2 109.6(3) . .
C29 S3 Pd1 111.0(3) . 2_556
Pd2 S3 Pd1 105.61(9) . 2_556
C1 N1 C3 111.2(12) . .
C1 N1 C2 122.9(11) . .
C3 N1 C2 125.9(11) . .
C1 N2 C4 111.9(12) . .
C1 N2 C5 126.3(9) . .
C4 N2 C5 121.8(13) . .
C6 N3 C9 111.5(11) . .
C6 N3 C10 124.8(9) . .
C9 N3 C10 123.7(10) . .
C6 N4 C8 107.9(10) . .
C6 N4 C7 126.5(9) . .
C8 N4 C7 125.6(11) . .
C26 N6 C23 109.9(10) . .
C26 N6 C27 111.6(16) . .
C23 N6 C27 110.7(11) . .
C26 N6 C28 108.3(13) . .
C23 N6 C28 109.9(11) . .
C27 N6 C28 106.3(15) . .
C37 N7 C36 112.8(15) . .
C37 N7 C32 110.7(10) . .
C36 N7 C32 110.3(10) . .
C37 N7 C35 105.0(14) . .
C36 N7 C35 108.1(13) . .
C32 N7 C35 109.7(10) . .
N2 C1 N1 103.5(10) . .
N2 C1 Pd1 126.4(8) . .
N1 C1 Pd1 129.7(10) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N1 107.9(11) . .
C4 C3 H3 126.0 . .
N1 C3 H3 126.0 . .
C3 C4 N2 105.5(14) . .
C3 C4 H4 127.2 . .
N2 C4 H4 127.2 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 N4 105.3(9) . .
N3 C6 Pd2 126.6(9) . .
N4 C6 Pd2 127.9(7) . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 N4 107.9(12) . .
C9 C8 H8 126.0 . .
N4 C8 H8 126.0 . .
C8 C9 N3 107.4(11) . .
C8 C9 H9 126.3 . .
N3 C9 H9 126.3 . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 116.8(11) . .
C12 C11 S1 120.7(8) . .
C16 C11 S1 122.4(10) . .
C11 C12 C13 122.4(12) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C14 C13 C12 118.2(15) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C14 C15 121.0(14) . .
C13 C14 N5A 131(3) . .
C15 C14 N5A 107(2) . .
C13 C14 N5 114.2(19) . .
C15 C14 N5 124.3(18) . .
C16 C15 C14 119.3(15) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C11 122.2(14) . .
C15 C16 H16 118.9 . .
C11 C16 H16 118.9 . .
C18 N5 C17 116(2) . .
C18 N5 C19 103(2) . .
C17 N5 C19 103(2) . .
C18 N5 C14 106.0(17) . .
C17 N5 C14 113.4(18) . .
C19 N5 C14 115.1(19) . .
N5 C17 H17A 109.5 . .
N5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N5 C18 H18A 109.5 . .
N5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18A N5A C17A 116(4) . .
C18A N5A C19A 101(5) . .
C17A N5A C19A 125(5) . .
C18A N5A C14 98(3) . .
C17A N5A C14 116(3) . .
C19A N5A C14 97(3) . .
N5A C17A H17D 109.5 . .
N5A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
N5A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
N5A C18A H18D 109.5 . .
N5A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
N5A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
N5A C19A H19D 109.5 . .
N5A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
N5A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C21 C20 C25 119.0(9) . .
C21 C20 S2 118.4(8) . .
C25 C20 S2 122.5(7) . .
C20 C21 C22 121.2(11) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C23 C22 C21 119.3(11) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 121.8(10) . .
C22 C23 N6 122.5(11) . .
C24 C23 N6 115.7(11) . .
C25 C24 C23 117.5(10) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C20 C25 C24 121.0(9) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N6 C26 H26A 109.5 . .
N6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N6 C27 H27A 109.5 . .
N6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N6 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 117.9(9) . .
C34 C29 S3 123.0(7) . .
C30 C29 S3 119.1(8) . .
C31 C30 C29 121.5(10) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C32 118.1(9) . .
C30 C31 H31 120.9 . .
C32 C31 H31 120.9 . .
C33 C32 C31 121.1(10) . .
C33 C32 N7 122.8(10) . .
C31 C32 N7 116.1(9) . .
C32 C33 C34 120.8(10) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C29 C34 C33 120.3(9) . .
C29 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
N7 C35 H35A 109.5 . .
N7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N7 C36 H36A 109.5 . .
N7 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N7 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N7 C37 H37A 109.5 . .
N7 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N7 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O5 S5 O4 112.2(7) . .
O5 S5 O6 111.0(6) . .
O4 S5 O6 116.4(7) . .
O5 S5 C39 112.2(8) . .
O4 S5 C39 103.2(8) . .
O6 S5 C39 101.1(8) . .
F4 C39 F5 106.7(16) . .
F4 C39 F6 109.5(14) . .
F5 C39 F6 104.7(14) . .
F4 C39 S5 113.1(12) . .
F5 C39 S5 112.2(11) . .
F6 C39 S5 110.3(13) . .
O2 S4 O1 111.3(9) . .
O2 S4 O3 115.5(9) . .
O1 S4 O3 117.5(9) . .
O2 S4 C38 104.5(6) . .
O1 S4 C38 104.9(7) . .
O3 S4 C38 101.0(6) . .
F2 C38 F1 107.7(10) . .
F2 C38 F3 107.1(10) . .
F1 C38 F3 106.0(10) . .
F2 C38 S4 111.4(10) . .
F1 C38 S4 112.6(10) . .
F3 C38 S4 111.9(10) . .
O8 S6 O9 123.8(19) . .
O8 S6 O7 104.6(17) . .
O9 S6 O7 117.8(19) . .
O8 S6 C40 104.7(15) . .
O9 S6 C40 99.5(15) . .
O7 S6 C40 103.6(13) . .
F7 C40 F8 113(2) . .
F7 C40 F9 109.3(19) . .
F8 C40 F9 102(2) . .
F7 C40 S6 110.4(18) . .
F8 C40 S6 107.5(19) . .
F9 C40 S6 114.6(19) . .
O8A S6A O9A 122.4(19) . .
O8A S6A O7A 100.1(19) . .
O9A S6A O7A 117(2) . .
O8A S6A C40A 106.2(18) . .
O9A S6A C40A 102.7(15) . .
O7A S6A C40A 108.0(16) . .
F8A C40A F7A 108(2) . .
F8A C40A F9A 105(2) . .
F7A C40A F9A 109(2) . .
F8A C40A S6A 111(2) . .
F7A C40A S6A 112(2) . .
F9A C40A S6A 113(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.995(11) .
Pd1 S2 2.324(2) .
Pd1 S3 2.347(2) 2_556
Pd1 S1 2.383(3) .
Pd1 Pd2 3.1289(9) .
Pd2 C6 2.023(10) .
Pd2 S2 2.326(2) .
Pd2 S3 2.341(2) .
Pd2 S1 2.388(2) .
S1 C11 1.750(12) .
S2 C20 1.785(9) .
S3 C29 1.769(10) .
S3 Pd1 2.347(2) 2_556
N1 C1 1.364(13) .
N1 C3 1.358(17) .
N1 C2 1.433(18) .
N2 C1 1.346(14) .
N2 C4 1.386(14) .
N2 C5 1.449(16) .
N3 C6 1.303(12) .
N3 C9 1.365(14) .
N3 C10 1.477(15) .
N4 C6 1.360(13) .
N4 C8 1.391(13) .
N4 C7 1.453(14) .
N6 C26 1.464(16) .
N6 C23 1.502(14) .
N6 C27 1.49(2) .
N6 C28 1.508(17) .
N7 C37 1.437(19) .
N7 C36 1.450(17) .
N7 C32 1.515(13) .
N7 C35 1.543(17) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C4 1.34(2) .
C3 H3 0.9400 .
C4 H4 0.9400 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 C9 1.281(17) .
C8 H8 0.9400 .
C9 H9 0.9400 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.383(15) .
C11 C16 1.407(14) .
C12 C13 1.397(17) .
C12 H12 0.9400 .
C13 C14 1.38(2) .
C13 H13 0.9400 .
C14 C15 1.39(2) .
C14 N5A 1.55(2) .
C14 N5 1.55(2) .
C15 C16 1.36(2) .
C15 H15 0.9400 .
C16 H16 0.9400 .
N5 C18 1.506(15) .
N5 C17 1.508(15) .
N5 C19 1.512(15) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
N5A C18A 1.510(15) .
N5A C17A 1.510(15) .
N5A C19A 1.511(15) .
C17A H17D 0.9700 .
C17A H17E 0.9700 .
C17A H17F 0.9700 .
C18A H18D 0.9700 .
C18A H18E 0.9700 .
C18A H18F 0.9700 .
C19A H19D 0.9700 .
C19A H19E 0.9700 .
C19A H19F 0.9700 .
C20 C21 1.378(12) .
C20 C25 1.380(14) .
C21 C22 1.376(14) .
C21 H21 0.9400 .
C22 C23 1.352(16) .
C22 H22 0.9400 .
C23 C24 1.404(15) .
C24 C25 1.391(13) .
C24 H24 0.9400 .
C25 H25 0.9400 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 C34 1.379(14) .
C29 C30 1.399(12) .
C30 C31 1.369(13) .
C30 H30 0.9400 .
C31 C32 1.397(15) .
C31 H31 0.9400 .
C32 C33 1.336(14) .
C33 C34 1.380(14) .
C33 H33 0.9400 .
C34 H34 0.9400 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
S5 O5 1.356(8) .
S5 O4 1.442(10) .
S5 O6 1.469(10) .
S5 C39 1.788(17) .
C39 F4 1.284(18) .
C39 F5 1.332(17) .
C39 F6 1.354(17) .
S4 O2 1.396(10) .
S4 O1 1.411(13) .
S4 O3 1.468(11) .
S4 C38 1.739(19) .
C38 F2 1.335(10) .
C38 F1 1.348(10) .
C38 F3 1.351(10) .
S6 O8 1.385(17) .
S6 O9 1.446(17) .
S6 O7 1.448(17) .
S6 C40 1.74(2) .
C40 F7 1.332(18) .
C40 F8 1.346(19) .
C40 F9 1.351(19) .
S6A O8A 1.390(18) .
S6A O9A 1.435(16) .
S6A O7A 1.456(19) .
S6A C40A 1.72(2) .
C40A F8A 1.34(2) .
C40A F7A 1.344(19) .
C40A F9A 1.35(2) .
