#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:03:59 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704559.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_7704559
loop_
_publ_author_name
'Watanabe, Lara K.'
'Wrixon, Justin D.'
'Ahmed, Zeinab S.'
'Hayward, John J.'
'Abbasi, Parisa'
'Pilkington, Melanie'
'Macdonald, Charles L. B.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Oxidative addition of tetrathiocins to palladium(0) and platinum(0): a
 route to dithiolate coordination complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9086
_journal_page_last               9093
_journal_paper_doi               10.1039/d0dt01678k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C35 H32 N2 O P2 Pd S2, C H2 Cl2'
_chemical_formula_sum            'C36 H34 Cl2 N2 O P2 Pd S2'
_chemical_formula_weight         814.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2705(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1330(5)
_cell_length_b                   24.2766(10)
_cell_length_c                   22.0469(9)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.95
_cell_volume                     7261.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         18020
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0408
_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)+(0.0245P)²+23.4555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13907
_reflns_number_total             18020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01678k2.cif
_cod_data_source_block           JW019
_cod_depositor_comments
'Adding full bibliography for 7704546--7704563.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704559
_shelx_shelxl_version_number     2017/1
_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   0.658
_shelx_estimated_absorpt_t_max   0.947
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'
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 0.46145(2) 0.80366(2) 0.09490(2) 0.01556(5) Uani 1 1 d . . . . .
S1 S 0.53164(5) 0.84039(3) 0.02156(3) 0.01912(15) Uani 1 1 d . . . . .
P1 P 0.33371(6) 0.77119(3) 0.01558(4) 0.01776(15) Uani 1 1 d . . . . .
N1 N 0.8572(2) 0.95363(12) 0.05188(13) 0.0243(6) Uani 1 1 d . . . . .
O1 O 1.00327(19) 0.99664(12) 0.10570(14) 0.0391(7) Uani 1 1 d . . . . .
S2 S 0.59307(5) 0.83650(3) 0.17421(3) 0.01941(15) Uani 1 1 d . . . . .
P2 P 0.37683(6) 0.76893(3) 0.16092(4) 0.01691(15) Uani 1 1 d . . . . .
N2 N 0.90045(19) 0.95225(12) 0.15647(13) 0.0246(6) Uani 1 1 d . . . . .
C11 C 0.3615(3) 0.71026(13) -0.02397(16) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.4593(3) 0.69856(16) -0.0205(2) 0.0374(9) Uani 1 1 d . . . . .
H12 H 0.510327 0.721356 0.004195 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4830(4) 0.65376(18) -0.0528(2) 0.0537(13) Uani 1 1 d . . . . .
H13 H 0.549996 0.645525 -0.049401 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4089(5) 0.62134(19) -0.0898(2) 0.0648(16) Uani 1 1 d . . . . .
H14 H 0.424717 0.591399 -0.112976 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3113(5) 0.63248(19) -0.0933(2) 0.0595(15) Uani 1 1 d . . . . .
H15 H 0.260467 0.609852 -0.118513 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2871(3) 0.67661(16) -0.06001(18) 0.0387(9) Uani 1 1 d . . . . .
H16 H 0.220189 0.683673 -0.061932 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2803(2) 0.82124(13) -0.04618(15) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.2384(3) 0.80676(17) -0.10896(17) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.237597 0.769298 -0.121538 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1977(3) 0.8470(2) -0.15333(19) 0.0466(11) Uani 1 1 d . . . . .
H23 H 0.169157 0.837122 -0.196269 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1986(3) 0.90147(19) -0.1350(2) 0.0455(11) Uani 1 1 d . . . . .
H24 H 0.169394 0.928843 -0.165290 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2417(3) 0.91626(17) -0.0732(2) 0.0398(9) Uani 1 1 d . . . . .
H25 H 0.243752 0.953891 -0.061077 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2821(3) 0.87622(15) -0.02847(18) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.310964 0.886439 0.014324 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3110(2) 0.82189(13) 0.19063(14) 0.0193(6) Uani 1 1 d . . . . .
C32 C 0.2086(2) 0.82250(15) 0.17837(17) 0.0294(8) Uani 1 1 d . . . . .
H32 H 0.170417 0.793319 0.155009 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1624(3) 0.86546(17) 0.2001(2) 0.0363(9) Uani 1 1 d . . . . .
H33 H 0.092646 0.865657 0.191394 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2173(3) 0.90816(16) 0.23449(19) 0.0337(8) Uani 1 1 d . . . . .
H34 H 0.185259 0.937751 0.248923 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3187(3) 0.90746(15) 0.24766(18) 0.0333(8) Uani 1 1 d . . . . .
H35 H 0.356693 0.936117 0.272193 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3648(3) 0.86525(14) 0.22526(17) 0.0272(7) Uani 1 1 d . . . . .
H36 H 0.434483 0.865703 0.233568 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4413(2) 0.72811(13) 0.22888(16) 0.0242(7) Uani 1 1 d . . . . .
C42 C 0.4073(3) 0.7229(2) 0.2818(2) 0.0466(11) Uani 1 1 d . . . . .
H42 H 0.349836 0.742246 0.283776 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4570(4) 0.6896(2) 0.3319(2) 0.0581(14) Uani 1 1 d . . . . .
H43 H 0.433499 0.686570 0.368169 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5393(3) 0.66131(19) 0.3295(2) 0.0489(11) Uani 1 1 d . . . . .
H44 H 0.571155 0.637516 0.363261 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5762(4) 0.66708(19) 0.2784(2) 0.0521(12) Uani 1 1 d . . . . .
H45 H 0.634559 0.648172 0.277233 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5276(3) 0.70076(16) 0.22835(19) 0.0390(9) Uani 1 1 d . . . . .
H46 H 0.553620 0.705183 0.193320 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2812(2) 0.72327(13) 0.11340(15) 0.0228(6) Uani 1 1 d . . . . .
H47A H 0.310535 0.687508 0.106859 0.027 Uiso 1 1 calc R U . . .
H47B H 0.230337 0.716353 0.135562 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2345(2) 0.75093(14) 0.04969(15) 0.0240(7) Uani 1 1 d . . . . .
H48A H 0.196502 0.783767 0.055590 0.029 Uiso 1 1 calc R U . . .
H48B H 0.189009 0.725035 0.021038 0.029 Uiso 1 1 calc R U . . .
C51 C 0.6391(2) 0.87290(12) 0.06700(14) 0.0172(6) Uani 1 1 d . . . . .
C52 C 0.6665(2) 0.87158(12) 0.13316(15) 0.0185(6) Uani 1 1 d . . . . .
C53 C 0.7541(2) 0.89748(13) 0.16840(15) 0.0200(6) Uani 1 1 d . . . . .
H53 H 0.772971 0.896949 0.213280 0.024 Uiso 1 1 calc R U . . .
C54 C 0.8115(2) 0.92356(13) 0.13586(15) 0.0205(6) Uani 1 1 d . . . . .
C55 C 0.7841(2) 0.92456(13) 0.06956(15) 0.0195(6) Uani 1 1 d . . . . .
C56 C 0.6984(2) 0.90036(13) 0.03450(15) 0.0194(6) Uani 1 1 d . . . . .
H56 H 0.679539 0.902036 -0.010346 0.023 Uiso 1 1 calc R U . . .
C57 C 0.9290(2) 0.97079(15) 0.10486(17) 0.0272(7) Uani 1 1 d . . . . .
C58 C 0.9535(3) 0.96419(16) 0.22138(17) 0.0306(8) Uani 1 1 d . . . . .
H58A H 1.010773 0.987289 0.222408 0.046 Uiso 1 1 calc R U . . .
H58B H 0.975604 0.929664 0.243917 0.046 Uiso 1 1 calc R U . . .
H58C H 0.909959 0.983727 0.241783 0.046 Uiso 1 1 calc R U . . .
C59 C 0.8584(3) 0.96571(17) -0.01235(18) 0.0339(8) Uani 1 1 d . . . . .
H59A H 0.815288 0.997210 -0.028354 0.051 Uiso 1 1 calc R U . . .
H59B H 0.834904 0.933525 -0.039173 0.051 Uiso 1 1 calc R U . . .
H59C H 0.925822 0.974541 -0.012898 0.051 Uiso 1 1 calc R U . . .
Pd2 Pd 0.95108(2) 0.66912(2) 0.10605(2) 0.01651(6) Uani 1 1 d . . . . .
O2 O 1.50924(19) 0.48263(12) 0.15275(15) 0.0436(7) Uani 1 1 d . . . . .
S3 S 1.04522(6) 0.64499(3) 0.04012(4) 0.02021(15) Uani 1 1 d . . . . .
P3 P 0.85321(6) 0.72442(3) 0.03189(4) 0.01861(16) Uani 1 1 d . . . . .
N3 N 1.3738(2) 0.53000(13) 0.09046(15) 0.0307(7) Uani 1 1 d . . . . .
P4 P 0.85136(6) 0.69274(3) 0.16672(4) 0.01867(15) Uani 1 1 d . . . . .
S4 S 1.05326(6) 0.61782(4) 0.18520(4) 0.02725(18) Uani 1 1 d . . . . .
N4 N 1.3832(2) 0.51691(13) 0.19085(14) 0.0326(7) Uani 1 1 d . . . . .
C61 C 0.9207(2) 0.77841(13) 0.00470(16) 0.0229(6) Uani 1 1 d . . . . .
C62 C 0.9623(3) 0.82116(15) 0.0452(2) 0.0337(8) Uani 1 1 d . . . . .
H62 H 0.951994 0.823301 0.085939 0.040 Uiso 1 1 calc R U . . .
C63 C 1.0187(3) 0.86072(17) 0.0263(3) 0.0477(11) Uani 1 1 d . . . . .
H63 H 1.046732 0.890078 0.054014 0.057 Uiso 1 1 calc R U . . .
C64 C 1.0344(3) 0.8577(2) -0.0323(3) 0.0541(14) Uani 1 1 d . . . . .
H64 H 1.071241 0.885632 -0.045687 0.065 Uiso 1 1 calc R U . . .
C65 C 0.9970(3) 0.8144(2) -0.0714(2) 0.0551(13) Uani 1 1 d . . . . .
H65 H 1.010188 0.811474 -0.111240 0.066 Uiso 1 1 calc R U . . .
C66 C 0.9394(3) 0.77455(19) -0.05306(19) 0.0401(9) Uani 1 1 d . . . . .
H66 H 0.913164 0.744715 -0.080492 0.048 Uiso 1 1 calc R U . . .
C71 C 0.7766(2) 0.69098(14) -0.03843(15) 0.0226(6) Uani 1 1 d . . . . .
C72 C 0.7849(3) 0.63476(15) -0.04625(17) 0.0281(7) Uani 1 1 d . . . . .
H72 H 0.831115 0.614150 -0.014846 0.034 Uiso 1 1 calc R U . . .
C73 C 0.7264(3) 0.60800(16) -0.09964(18) 0.0338(8) Uani 1 1 d . . . . .
H73 H 0.731930 0.569318 -0.104225 0.041 Uiso 1 1 calc R U . . .
C74 C 0.6607(3) 0.63796(17) -0.14561(18) 0.0361(9) Uani 1 1 d . . . . .
H74 H 0.620918 0.619937 -0.182152 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6522(3) 0.69400(18) -0.13885(19) 0.0405(9) Uani 1 1 d . . . . .
H75 H 0.607100 0.714498 -0.170955 0.049 Uiso 1 1 calc R U . . .
C76 C 0.7094(3) 0.72072(16) -0.08532(18) 0.0350(8) Uani 1 1 d . . . . .
H76 H 0.702629 0.759307 -0.080696 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9018(2) 0.74523(13) 0.22596(15) 0.0220(6) Uani 1 1 d . . . . .
C82 C 1.0017(3) 0.75692(15) 0.24235(17) 0.0290(7) Uani 1 1 d . . . . .
H82 H 1.042726 0.739243 0.220736 0.035 Uiso 1 1 calc R U . . .
C83 C 1.0426(3) 0.79469(16) 0.29065(19) 0.0372(9) Uani 1 1 d . . . . .
H83 H 1.111321 0.802059 0.302383 0.045 Uiso 1 1 calc R U . . .
C84 C 0.9826(3) 0.82105(16) 0.32097(18) 0.0381(9) Uani 1 1 d . . . . .
H84 H 1.010112 0.846777 0.353620 0.046 Uiso 1 1 calc R U . . .
C85 C 0.8825(3) 0.81030(16) 0.30421(18) 0.0375(9) Uani 1 1 d . . . . .
H85 H 0.841524 0.828985 0.325120 0.045 Uiso 1 1 calc R U . . .
C86 C 0.8417(3) 0.77257(15) 0.25726(16) 0.0303(8) Uani 1 1 d . . . . .
H86 H 0.772965 0.765153 0.246178 0.036 Uiso 1 1 calc R U . . .
C91 C 0.8130(2) 0.63791(13) 0.21058(16) 0.0239(7) Uani 1 1 d . . . . .
C92 C 0.8679(3) 0.62714(18) 0.2716(2) 0.0417(10) Uani 1 1 d . . . . .
H92 H 0.923564 0.649454 0.290532 0.050 Uiso 1 1 calc R U . . .
C93 C 0.8433(4) 0.58413(18) 0.3059(2) 0.0508(12) Uani 1 1 d . . . . .
H93 H 0.881658 0.577307 0.348073 0.061 Uiso 1 1 calc R U . . .
C94 C 0.7636(4) 0.55174(16) 0.2788(2) 0.0463(11) Uani 1 1 d . . . . .
H94 H 0.745140 0.523109 0.302611 0.056 Uiso 1 1 calc R U . . .
C95 C 0.7105(4) 0.56057(18) 0.2174(2) 0.0509(12) Uani 1 1 d . . . . .
H95 H 0.656565 0.537171 0.198097 0.061 Uiso 1 1 calc R U . . .
C96 C 0.7352(3) 0.60370(17) 0.1832(2) 0.0419(10) Uani 1 1 d . . . . .
H96 H 0.698000 0.609589 0.140623 0.050 Uiso 1 1 calc R U . . .
C97 C 0.7384(2) 0.72210(14) 0.11407(16) 0.0250(7) Uani 1 1 d . . . . .
H97A H 0.695156 0.692290 0.091168 0.030 Uiso 1 1 calc R U . . .
H97B H 0.702148 0.743008 0.138975 0.030 Uiso 1 1 calc R U . . .
C98 C 0.7672(2) 0.76026(14) 0.06719(16) 0.0237(7) Uani 1 1 d . . . . .
H98A H 0.798719 0.793929 0.089169 0.028 Uiso 1 1 calc R U . . .
H98B H 0.707592 0.771353 0.033658 0.028 Uiso 1 1 calc R U . . .
C101 C 1.1410(2) 0.60521(12) 0.08861(15) 0.0179(6) Uani 1 1 d . . . . .
C102 C 1.1470(2) 0.59573(13) 0.15230(15) 0.0218(6) Uani 1 1 d . . . . .
C103 C 1.2269(2) 0.56623(15) 0.19138(16) 0.0276(7) Uani 1 1 d . . . . .
H103 H 1.231823 0.559939 0.234684 0.033 Uiso 1 1 calc R U . . .
C104 C 1.2972(2) 0.54692(14) 0.16476(16) 0.0255(7) Uani 1 1 d . . . . .
C105 C 1.2909(2) 0.55515(13) 0.10123(16) 0.0235(7) Uani 1 1 d . . . . .
C106 C 1.2139(2) 0.58413(13) 0.06226(16) 0.0224(6) Uani 1 1 d . . . . .
H106 H 1.209857 0.589793 0.018972 0.027 Uiso 1 1 calc R U . . .
C107 C 1.4311(3) 0.50735(15) 0.14542(19) 0.0321(8) Uani 1 1 d . . . . .
C108 C 1.4211(3) 0.5007(2) 0.2562(2) 0.0519(13) Uani 1 1 d . . . . .
H10A H 1.481355 0.478942 0.261485 0.078 Uiso 1 1 calc R U . . .
H10B H 1.371689 0.478435 0.268517 0.078 Uiso 1 1 calc R U . . .
H10C H 1.436094 0.533606 0.282853 0.078 Uiso 1 1 calc R U . . .
C109 C 1.3976(4) 0.5275(3) 0.0311(2) 0.0714(18) Uani 1 1 d . . . . .
H10D H 1.456569 0.504774 0.035919 0.107 Uiso 1 1 calc R U . . .
H10E H 1.410288 0.564804 0.018199 0.107 Uiso 1 1 calc R U . . .
H10F H 1.342314 0.511320 -0.001146 0.107 Uiso 1 1 calc R U . . .
C1S C 0.4788(3) 0.96879(16) 0.0868(2) 0.0398(9) Uani 1 1 d . . . . .
H1S1 H 0.526262 0.945664 0.117968 0.048 Uiso 1 1 calc R U . . .
H1S2 H 0.463322 0.949791 0.045428 0.048 Uiso 1 1 calc R U . . .
Cl1S Cl 0.37049(9) 0.97560(7) 0.11003(6) 0.0693(4) Uani 1 1 d . . . . .
Cl2S Cl 0.53287(14) 1.03214(6) 0.08061(6) 0.0765(5) Uani 1 1 d . . . . .
Cl3S Cl 1.04916(15) 0.45844(6) 0.10369(8) 0.0833(5) Uani 1 1 d . . . . .
C2SA C 0.9410(15) 0.504(2) 0.0667(13) 0.054(4) Uani 0.5 1 d D . P A 1
H2S1 H 0.965472 0.542456 0.067339 0.065 Uiso 0.5 1 calc R U P A 1
H2S2 H 0.914561 0.493344 0.021831 0.065 Uiso 0.5 1 calc R U P A 1
Cl4S Cl 0.8440(8) 0.5042(4) 0.1007(5) 0.122(4) Uani 0.5 1 d D U P A 1
C2SB C 0.9578(15) 0.499(2) 0.0815(13) 0.054(4) Uani 0.5 1 d D . P A 2
H2S3 H 0.932456 0.497828 0.034907 0.065 Uiso 0.5 1 calc R U P A 2
H2S4 H 0.980747 0.537348 0.093386 0.065 Uiso 0.5 1 calc R U P A 2
Cl5S Cl 0.8621(6) 0.4844(4) 0.1138(3) 0.087(3) Uani 0.5 1 d D U P A 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'
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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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'
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
P1 Pd1 P2 85.27(3) . . ?
P1 Pd1 S1 89.98(3) . . ?
P2 Pd1 S1 174.34(3) . . ?
P1 Pd1 S2 178.93(3) . . ?
P2 Pd1 S2 95.70(3) . . ?
S1 Pd1 S2 89.07(3) . . ?
C51 S1 Pd1 104.34(10) . . ?
C11 P1 C21 106.52(15) . . ?
C11 P1 C48 105.77(16) . . ?
C21 P1 C48 106.29(15) . . ?
C11 P1 Pd1 114.83(12) . . ?
C21 P1 Pd1 114.64(11) . . ?
C48 P1 Pd1 108.13(11) . . ?
C57 N1 C55 110.0(3) . . ?
C57 N1 C59 124.0(3) . . ?
C55 N1 C59 126.0(3) . . ?
C52 S2 Pd1 104.00(11) . . ?
C31 P2 C41 106.18(15) . . ?
C31 P2 C47 105.33(15) . . ?
C41 P2 C47 105.12(15) . . ?
C31 P2 Pd1 112.40(10) . . ?
C41 P2 Pd1 119.72(11) . . ?
C47 P2 Pd1 107.00(11) . . ?
C57 N2 C54 109.7(3) . . ?
C57 N2 C58 123.9(3) . . ?
C54 N2 C58 126.2(3) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 119.0(3) . . ?
C16 C11 P1 121.5(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 117.3(3) . . ?
C22 C21 P1 123.2(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 118.5(2) . . ?
C32 C31 P2 123.1(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 P2 122.2(3) . . ?
C46 C41 P2 119.5(3) . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.5(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C48 C47 P2 108.6(2) . . ?
C48 C47 H47A 110.0 . . ?
P2 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
P2 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 P1 108.2(2) . . ?
C47 C48 H48A 110.1 . . ?
P1 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
P1 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C52 C51 C56 120.5(3) . . ?
C52 C51 S1 121.8(2) . . ?
C56 C51 S1 117.7(2) . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 S2 120.7(2) . . ?
C53 C52 S2 118.8(2) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C53 C54 N2 131.8(3) . . ?
C53 C54 C55 121.3(3) . . ?
N2 C54 C55 106.9(3) . . ?
C56 C55 N1 131.7(3) . . ?
C56 C55 C54 121.4(3) . . ?
N1 C55 C54 106.9(3) . . ?
C55 C56 C51 118.1(3) . . ?
C55 C56 H56 120.9 . . ?
C51 C56 H56 120.9 . . ?
O1 C57 N1 126.4(3) . . ?
O1 C57 N2 127.1(3) . . ?
N1 C57 N2 106.5(3) . . ?
N2 C58 H58A 109.5 . . ?
N2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P3 Pd2 P4 85.48(3) . . ?
P3 Pd2 S4 176.41(3) . . ?
P4 Pd2 S4 92.93(3) . . ?
P3 Pd2 S3 92.25(3) . . ?
P4 Pd2 S3 177.08(3) . . ?
S4 Pd2 S3 89.44(3) . . ?
C101 S3 Pd2 103.77(11) . . ?
C71 P3 C61 106.45(15) . . ?
C71 P3 C98 105.46(15) . . ?
C61 P3 C98 105.59(15) . . ?
C71 P3 Pd2 116.71(11) . . ?
C61 P3 Pd2 113.25(10) . . ?
C98 P3 Pd2 108.55(11) . . ?
C107 N3 C105 110.0(3) . . ?
C107 N3 C109 123.7(3) . . ?
C105 N3 C109 126.3(3) . . ?
C91 P4 C81 104.27(15) . . ?
C91 P4 C97 106.59(16) . . ?
C81 P4 C97 106.16(15) . . ?
C91 P4 Pd2 117.11(11) . . ?
C81 P4 Pd2 114.59(11) . . ?
C97 P4 Pd2 107.38(11) . . ?
C102 S4 Pd2 103.73(11) . . ?
C107 N4 C104 109.7(3) . . ?
C107 N4 C108 124.0(3) . . ?
C104 N4 C108 126.2(3) . . ?
C66 C61 C62 119.4(3) . . ?
C66 C61 P3 120.7(3) . . ?
C62 C61 P3 119.5(3) . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.8(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 120.1(4) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C71 C76 118.9(3) . . ?
C72 C71 P3 119.7(2) . . ?
C76 C71 P3 121.4(3) . . ?
C71 C72 C73 120.9(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.1(4) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C82 C81 C86 119.2(3) . . ?
C82 C81 P4 119.7(2) . . ?
C86 C81 P4 121.0(3) . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.7(4) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 120.4(4) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C81 120.0(4) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C96 C91 C92 118.4(3) . . ?
C96 C91 P4 122.1(3) . . ?
C92 C91 P4 119.3(3) . . ?
C91 C92 C93 121.1(4) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 119.7(4) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 119.9(4) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.2(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.6(4) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C98 C97 P4 108.4(2) . . ?
C98 C97 H97A 110.0 . . ?
P4 C97 H97A 110.0 . . ?
C98 C97 H97B 110.0 . . ?
P4 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C97 C98 P3 109.5(2) . . ?
C97 C98 H98A 109.8 . . ?
P3 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
P3 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
C102 C101 C106 120.4(3) . . ?
C102 C101 S3 121.3(2) . . ?
C106 C101 S3 118.3(2) . . ?
C101 C102 C103 120.6(3) . . ?
C101 C102 S4 121.4(2) . . ?
C103 C102 S4 118.0(3) . . ?
C104 C103 C102 117.7(3) . . ?
C104 C103 H103 121.1 . . ?
C102 C103 H103 121.1 . . ?
C103 C104 C105 122.1(3) . . ?
C103 C104 N4 130.9(3) . . ?
C105 C104 N4 107.0(3) . . ?
C106 C105 C104 121.2(3) . . ?
C106 C105 N3 132.1(3) . . ?
C104 C105 N3 106.7(3) . . ?
C105 C106 C101 117.9(3) . . ?
C105 C106 H106 121.0 . . ?
C101 C106 H106 121.0 . . ?
O2 C107 N3 126.9(4) . . ?
O2 C107 N4 126.5(4) . . ?
N3 C107 N4 106.6(3) . . ?
N4 C108 H10A 109.5 . . ?
N4 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
N4 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
N3 C109 H10D 109.5 . . ?
N3 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
N3 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
Cl2S C1S Cl1S 112.2(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl4S C2SA Cl3S 117.2(16) . . ?
Cl4S C2SA H2S1 108.0 . . ?
Cl3S C2SA H2S1 108.0 . . ?
Cl4S C2SA H2S2 108.0 . . ?
Cl3S C2SA H2S2 108.0 . . ?
H2S1 C2SA H2S2 107.2 . . ?
Cl3S C2SB Cl5S 113.8(19) . . ?
Cl3S C2SB H2S3 108.8 . . ?
Cl5S C2SB H2S3 108.8 . . ?
Cl3S C2SB H2S4 108.8 . . ?
Cl5S C2SB H2S4 108.8 . . ?
H2S3 C2SB H2S4 107.7 . . ?
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
Pd1 P1 2.2736(8) . ?
Pd1 P2 2.2880(8) . ?
Pd1 S1 2.3005(8) . ?
Pd1 S2 2.3089(8) . ?
S1 C51 1.755(3) . ?
P1 C11 1.815(3) . ?
P1 C21 1.823(3) . ?
P1 C48 1.834(3) . ?
N1 C57 1.379(4) . ?
N1 C55 1.394(4) . ?
N1 C59 1.451(4) . ?
O1 C57 1.219(4) . ?
S2 C52 1.775(3) . ?
P2 C31 1.813(3) . ?
P2 C41 1.814(3) . ?
P2 C47 1.833(3) . ?
N2 C57 1.385(4) . ?
N2 C54 1.397(4) . ?
N2 C58 1.447(4) . ?
C11 C12 1.392(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.385(5) . ?
C41 C46 1.392(5) . ?
C42 C43 1.391(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.364(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.530(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 C52 1.401(4) . ?
C51 C56 1.413(4) . ?
C52 C53 1.411(4) . ?
C53 C54 1.378(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.403(4) . ?
C55 C56 1.373(4) . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Pd2 P3 2.2628(8) . ?
Pd2 P4 2.2717(8) . ?
Pd2 S4 2.2957(8) . ?
Pd2 S3 2.3044(8) . ?
O2 C107 1.227(4) . ?
S3 C101 1.760(3) . ?
P3 C71 1.815(3) . ?
P3 C61 1.819(3) . ?
P3 C98 1.836(3) . ?
N3 C107 1.370(5) . ?
N3 C105 1.399(4) . ?
N3 C109 1.441(5) . ?
P4 C91 1.815(3) . ?
P4 C81 1.821(3) . ?
P4 C97 1.834(3) . ?
S4 C102 1.763(3) . ?
N4 C107 1.377(5) . ?
N4 C104 1.395(4) . ?
N4 C108 1.444(5) . ?
C61 C66 1.374(5) . ?
C61 C62 1.388(5) . ?
C62 C63 1.386(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.385(5) . ?
C71 C76 1.393(5) . ?
C72 C73 1.395(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.385(5) . ?
C81 C86 1.403(5) . ?
C82 C83 1.401(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.375(5) . ?
C91 C92 1.377(5) . ?
C92 C93 1.390(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.366(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.369(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.525(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 C102 1.402(4) . ?
C101 C106 1.413(4) . ?
C102 C103 1.409(4) . ?
C103 C104 1.371(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(5) . ?
C105 C106 1.376(5) . ?
C106 H106 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C1S Cl2S 1.740(4) . ?
C1S Cl1S 1.752(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3S C2SB 1.59(3) . ?
Cl3S C2SA 1.88(3) . ?
C2SA Cl4S 1.736(13) . ?
C2SA H2S1 0.9900 . ?
C2SA H2S2 0.9900 . ?
C2SB Cl5S 1.734(13) . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?
