#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306977.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_4306977
loop_
_publ_author_name
'Rut Benavente'
'Pablo Espinet'
'José M. Martín-Álvarez'
'Jesús A. Miguel'
'Gabriel Aullón'
_publ_contact_author
;
 Jose M. Martin-Alvarez
 Departamento de Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47005
 Valladolid
 Spain
;
_publ_contact_author_email       jmmartin@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_phone       '+34 983 423232'
_publ_section_title
;
Genuine Examples of Tetrahedral Tetradentate Sulfide Ligand Bridging Four
Pd Atoms: Controlled Formation of [(μ4-S){(μ2-X)Pd2(C^N)2}2] (X = OH
or Cl; HC^N =p-C2H5OC6H4CHNC6H4-p-C2H5) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2035
_journal_page_last               2040
_journal_paper_doi               10.1021/ic061367t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C68 H72 Cl2 N4 O4 Pd4 S'
_chemical_formula_weight         1537.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.752(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.395(4)
_cell_length_b                   16.080(3)
_cell_length_c                   22.437(5)
_cell_measurement_temperature    298(2)
_cell_volume                     6418(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30661
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.843978
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                6079
_reflns_number_total             9214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061367tsi20061027_021425_3.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306977
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66005(9) 0.82274(12) 0.17890(8) 0.0329(4) Uani 1 1 d . . .
Cl1 Cl 0.49083(10) 0.79332(13) 0.18610(10) 0.0492(5) Uani 1 1 d . . .
Cl2 Cl 0.83388(10) 0.83356(14) 0.17821(9) 0.0467(5) Uani 1 1 d . . .
Pd1 Pd 0.57849(3) 0.71299(4) 0.14417(3) 0.03555(17) Uani 1 1 d . . .
Pd2 Pd 0.57349(3) 0.91631(4) 0.19933(3) 0.03641(18) Uani 1 1 d . A .
Pd4 Pd 0.76789(3) 0.81535(4) 0.25846(3) 0.03502(17) Uani 1 1 d . . .
Pd3 Pd 0.71477(3) 0.85833(4) 0.10067(3) 0.03548(17) Uani 1 1 d . . .
C1 C 0.6479(4) 0.6397(4) 0.1120(3) 0.0343(18) Uani 1 1 d . . .
C2 C 0.7234(4) 0.6458(5) 0.1147(3) 0.042(2) Uani 1 1 d . . .
H2 H 0.7508 0.6905 0.1353 0.050 Uiso 1 1 calc R . .
C3 C 0.7595(4) 0.5864(5) 0.0872(4) 0.044(2) Uani 1 1 d . . .
C4 C 0.7213(5) 0.5180(5) 0.0572(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.7460 0.4786 0.0391 0.060 Uiso 1 1 calc R . .
C5 C 0.6464(5) 0.5093(5) 0.0546(4) 0.055(2) Uani 1 1 d . . .
H5 H 0.6202 0.4633 0.0350 0.066 Uiso 1 1 calc R . .
C6 C 0.6092(4) 0.5690(5) 0.0810(4) 0.045(2) Uani 1 1 d . . .
C7 C 0.5304(4) 0.5634(5) 0.0787(3) 0.045(2) Uani 1 1 d . . .
H7 H 0.5019 0.5188 0.0592 0.054 Uiso 1 1 calc R . .
N1 N 0.5002(3) 0.6209(4) 0.1039(3) 0.0399(16) Uani 1 1 d . . .
C8 C 0.4230(4) 0.6141(5) 0.1029(3) 0.044(2) Uani 1 1 d . . .
C9 C 0.3957(5) 0.5407(6) 0.1223(4) 0.051(2) Uani 1 1 d . . .
H9 H 0.4283 0.4966 0.1363 0.062 Uiso 1 1 calc R . .
C10 C 0.3204(5) 0.5333(6) 0.1208(4) 0.059(2) Uani 1 1 d . . .
H10 H 0.3030 0.4837 0.1335 0.071 Uiso 1 1 calc R . .
C11 C 0.2705(5) 0.5976(7) 0.1010(4) 0.062(3) Uani 1 1 d . . .
C12 C 0.2985(5) 0.6702(7) 0.0813(4) 0.065(3) Uani 1 1 d . . .
H12 H 0.2655 0.7137 0.0664 0.078 Uiso 1 1 calc R . .
C13 C 0.3736(4) 0.6795(6) 0.0833(4) 0.055(2) Uani 1 1 d . . .
H13 H 0.3910 0.7296 0.0715 0.066 Uiso 1 1 calc R . .
O1 O 0.8337(3) 0.5892(4) 0.0863(3) 0.0571(16) Uani 1 1 d . . .
C14 C 0.8777(5) 0.6590(6) 0.1114(4) 0.063(3) Uani 1 1 d . . .
H14A H 0.8852 0.6603 0.1558 0.075 Uiso 1 1 calc R . .
H14B H 0.8524 0.7099 0.0944 0.075 Uiso 1 1 calc R . .
C15 C 0.9514(5) 0.6527(8) 0.0960(6) 0.095(4) Uani 1 1 d . . .
H15A H 0.9765 0.6027 0.1137 0.143 Uiso 1 1 calc R . .
H15B H 0.9818 0.7000 0.1124 0.143 Uiso 1 1 calc R . .
H15C H 0.9436 0.6512 0.0521 0.143 Uiso 1 1 calc R . .
C16 C 0.1876(5) 0.5890(8) 0.1015(5) 0.090(4) Uani 1 1 d . . .
H16A H 0.1836 0.5487 0.1326 0.107 Uiso 1 1 calc R . .
H16B H 0.1699 0.6420 0.1130 0.107 Uiso 1 1 calc R . .
C17 C 0.1392(5) 0.5633(8) 0.0427(5) 0.099(4) Uani 1 1 d . . .
H17A H 0.1443 0.6016 0.0112 0.148 Uiso 1 1 calc R . .
H17B H 0.0879 0.5626 0.0453 0.148 Uiso 1 1 calc R . .
H17C H 0.1533 0.5086 0.0327 0.148 Uiso 1 1 calc R . .
C21 C 0.6405(4) 1.0157(5) 0.2142(3) 0.0377(18) Uani 1 1 d . . .
C22 C 0.7158(4) 1.0242(5) 0.2138(3) 0.0404(19) Uani 1 1 d . . .
H22 H 0.7412 0.9787 0.2033 0.049 Uiso 1 1 calc R . .
C23 C 0.7533(4) 1.0982(5) 0.2286(4) 0.047(2) Uani 1 1 d . . .
C24 C 0.7169(5) 1.1673(6) 0.2423(4) 0.060(2) Uani 1 1 d . . .
H24 H 0.7422 1.2177 0.2510 0.072 Uiso 1 1 calc R . .
C25 C 0.6421(5) 1.1612(6) 0.2431(4) 0.058(2) Uani 1 1 d . . .
H25 H 0.6169 1.2075 0.2526 0.070 Uiso 1 1 calc R . .
C26 C 0.6049(4) 1.0861(5) 0.2296(4) 0.044(2) Uani 1 1 d . . .
C27 C 0.5272(5) 1.0761(6) 0.2292(4) 0.052(2) Uani 1 1 d . A .
H27 H 0.4993 1.1206 0.2378 0.062 Uiso 1 1 calc R . .
N2 N 0.4969(3) 1.0032(5) 0.2164(3) 0.0455(17) Uani 1 1 d . . .
C28 C 0.4158(7) 0.9898(14) 0.2118(11) 0.045(6) Uani 0.781(10) 1 d PD A 1
C29 C 0.3706(5) 0.9450(7) 0.1618(5) 0.049(3) Uani 0.781(10) 1 d PD A 1
H29 H 0.3916 0.9169 0.1340 0.059 Uiso 0.781(10) 1 calc PR A 1
C30 C 0.2935(5) 0.9445(8) 0.1556(6) 0.064(4) Uani 0.781(10) 1 d PD A 1
H30 H 0.2626 0.9165 0.1224 0.076 Uiso 0.781(10) 1 calc PR A 1
C31 C 0.2609(6) 0.9843(9) 0.1971(7) 0.070(4) Uani 0.781(10) 1 d PD A 1
C32 C 0.3075(8) 1.0238(12) 0.2465(8) 0.095(9) Uani 0.781(10) 1 d PD A 1
H32 H 0.2874 1.0503 0.2755 0.114 Uiso 0.781(10) 1 calc PR A 1
C33 C 0.3843(6) 1.0241(9) 0.2529(5) 0.067(4) Uani 0.781(10) 1 d PD A 1
H33 H 0.4152 1.0494 0.2875 0.081 Uiso 0.781(10) 1 calc PR A 1
C36 C 0.1743(6) 0.9849(12) 0.1854(8) 0.102(6) Uani 0.781(10) 1 d PD A 1
H36A H 0.1522 0.9706 0.1426 0.122 Uiso 0.781(10) 1 calc PR A 1
H36B H 0.1598 0.9421 0.2106 0.122 Uiso 0.781(10) 1 calc PR A 1
C37 C 0.1441(10) 1.0611(17) 0.1980(18) 0.201(17) Uani 0.781(10) 1 d PD A 1
H37A H 0.1445 1.0634 0.2409 0.302 Uiso 0.781(10) 1 calc PR A 1
H37B H 0.0934 1.0662 0.1734 0.302 Uiso 0.781(10) 1 calc PR A 1
H37C H 0.1738 1.1059 0.1885 0.302 Uiso 0.781(10) 1 calc PR A 1
C88 C 0.428(2) 1.012(5) 0.226(4) 0.06(3) Uani 0.219(10) 1 d PDU A 2
C89 C 0.3835(14) 1.0828(17) 0.2053(17) 0.043(10) Uani 0.219(10) 1 d PDU A 2
H89 H 0.4026 1.1298 0.1904 0.051 Uiso 0.219(10) 1 calc PR A 2
C90 C 0.3085(15) 1.078(2) 0.209(2) 0.059(13) Uani 0.219(10) 1 d PDU A 2
H90 H 0.2770 1.1227 0.1936 0.071 Uiso 0.219(10) 1 calc PR A 2
C91 C 0.2788(17) 1.011(2) 0.233(3) 0.037(14) Uiso 0.219(10) 1 d PDU A 2
C92 C 0.3273(14) 0.948(2) 0.258(2) 0.061(13) Uani 0.219(10) 1 d PDU A 2
H92 H 0.3115 0.9053 0.2799 0.074 Uiso 0.219(10) 1 calc PR A 2
C93 C 0.4002(13) 0.9497(18) 0.2516(16) 0.034(9) Uani 0.219(10) 1 d PDU A 2
H93 H 0.4311 0.9044 0.2660 0.041 Uiso 0.219(10) 1 calc PR A 2
C94 C 0.1967(17) 1.014(3) 0.240(3) 0.12(2) Uani 0.219(10) 1 d PDU A 2
H94A H 0.1692 0.9664 0.2201 0.139 Uiso 0.219(10) 1 calc PR A 2
H94B H 0.1981 1.0111 0.2838 0.139 Uiso 0.219(10) 1 calc PR A 2
C95 C 0.158(4) 1.087(5) 0.216(4) 0.23(7) Uani 0.219(10) 1 d PDU A 2
H95A H 0.1640 1.1283 0.2472 0.338 Uiso 0.219(10) 1 calc PR A 2
H95B H 0.1059 1.0745 0.1994 0.338 Uiso 0.219(10) 1 calc PR A 2
H95C H 0.1787 1.1075 0.1830 0.338 Uiso 0.219(10) 1 calc PR A 2
O2 O 0.8283(3) 1.1097(4) 0.2303(3) 0.0690(18) Uani 1 1 d . . .
C34 C 0.8700(5) 1.0376(6) 0.2233(6) 0.082(3) Uani 1 1 d . . .
H34A H 0.8475 1.0118 0.1838 0.099 Uiso 1 1 calc R . .
H34B H 0.8683 0.9979 0.2554 0.099 Uiso 1 1 calc R . .
C35 C 0.9493(5) 1.0593(8) 0.2267(7) 0.115(5) Uani 1 1 d . . .
H35A H 0.9509 1.0999 0.1956 0.173 Uiso 1 1 calc R . .
H35B H 0.9760 1.0103 0.2200 0.173 Uiso 1 1 calc R . .
H35C H 0.9724 1.0819 0.2666 0.173 Uiso 1 1 calc R . .
C41 C 0.6179(4) 0.8752(5) 0.0373(3) 0.0399(19) Uani 1 1 d . . .
C42 C 0.5445(4) 0.8733(5) 0.0423(3) 0.0397(19) Uani 1 1 d . . .
H42 H 0.5349 0.8608 0.0801 0.048 Uiso 1 1 calc R . .
C43 C 0.4839(4) 0.8904(5) -0.0094(4) 0.048(2) Uani 1 1 d . . .
C44 C 0.4970(5) 0.9082(6) -0.0653(4) 0.067(3) Uani 1 1 d . . .
H44 H 0.4574 0.9197 -0.0993 0.080 Uiso 1 1 calc R . .
C45 C 0.5703(5) 0.9088(7) -0.0701(4) 0.079(3) Uani 1 1 d . . .
H45 H 0.5794 0.9193 -0.1084 0.095 Uiso 1 1 calc R . .
C46 C 0.6299(5) 0.8945(6) -0.0208(4) 0.056(2) Uani 1 1 d . . .
C47 C 0.7057(5) 0.8968(6) -0.0238(4) 0.058(2) Uani 1 1 d . . .
H47 H 0.7168 0.9064 -0.0614 0.070 Uiso 1 1 calc R . .
N3 N 0.7591(4) 0.8860(4) 0.0244(3) 0.0443(17) Uani 1 1 d . . .
C48 C 0.8354(5) 0.8855(5) 0.0200(4) 0.051(2) Uani 1 1 d . . .
C49 C 0.8548(5) 0.8524(6) -0.0304(5) 0.079(3) Uani 1 1 d . . .
H49 H 0.8180 0.8301 -0.0627 0.095 Uiso 1 1 calc R . .
C50 C 0.9300(6) 0.8523(7) -0.0327(6) 0.093(4) Uani 1 1 d . . .
H50 H 0.9423 0.8300 -0.0671 0.112 Uiso 1 1 calc R . .
C51 C 0.9854(6) 0.8838(7) 0.0136(7) 0.087(4) Uani 1 1 d . . .
C52 C 0.9664(5) 0.9182(7) 0.0647(5) 0.079(3) Uani 1 1 d . . .
H52 H 1.0032 0.9408 0.0970 0.095 Uiso 1 1 calc R . .
C53 C 0.8911(5) 0.9182(6) 0.0667(4) 0.066(3) Uani 1 1 d . . .
H53 H 0.8783 0.9412 0.1007 0.079 Uiso 1 1 calc R . .
O3 O 0.4151(3) 0.8831(4) 0.0017(3) 0.0587(16) Uani 1 1 d . . .
C54 C 0.3505(4) 0.9008(6) -0.0487(4) 0.061(3) Uani 1 1 d . . .
H54A H 0.3481 0.8625 -0.0826 0.073 Uiso 1 1 calc R . .
H54B H 0.3529 0.9571 -0.0636 0.073 Uiso 1 1 calc R . .
C55 C 0.2827(5) 0.8902(7) -0.0228(5) 0.080(3) Uani 1 1 d . . .
H55A H 0.2776 0.8327 -0.0131 0.120 Uiso 1 1 calc R . .
H55B H 0.2383 0.9082 -0.0527 0.120 Uiso 1 1 calc R . .
H55C H 0.2892 0.9230 0.0140 0.120 Uiso 1 1 calc R . .
C56 C 1.0686(6) 0.8812(9) 0.0108(7) 0.123(5) Uani 1 1 d . . .
H56A H 1.0711 0.8966 -0.0305 0.147 Uiso 1 1 calc R . .
H56B H 1.0965 0.9225 0.0390 0.147 Uiso 1 1 calc R . .
C57 C 1.1018(11) 0.8076(14) 0.0247(18) 0.41(3) Uani 1 1 d . . .
H57A H 1.0904 0.7862 0.0612 0.617 Uiso 1 1 calc R . .
H57B H 1.1552 0.8140 0.0318 0.617 Uiso 1 1 calc R . .
H57C H 1.0836 0.7697 -0.0088 0.617 Uiso 1 1 calc R . .
C61 C 0.7184(4) 0.8097(5) 0.3279(3) 0.0386(19) Uani 1 1 d . . .
C62 C 0.6435(4) 0.8001(5) 0.3275(4) 0.043(2) Uani 1 1 d . . .
H62 H 0.6083 0.7891 0.2906 0.051 Uiso 1 1 calc R . .
C63 C 0.6202(4) 0.8069(5) 0.3821(4) 0.045(2) Uani 1 1 d . . .
C64 C 0.6718(5) 0.8199(6) 0.4383(4) 0.053(2) Uani 1 1 d . . .
H64 H 0.6563 0.8233 0.4746 0.063 Uiso 1 1 calc R . .
C65 C 0.7468(5) 0.8274(6) 0.4390(4) 0.052(2) Uani 1 1 d . . .
H65 H 0.7822 0.8348 0.4764 0.063 Uiso 1 1 calc R . .
C66 C 0.7704(4) 0.8242(5) 0.3852(3) 0.045(2) Uani 1 1 d . . .
C67 C 0.8474(4) 0.8312(5) 0.3836(4) 0.047(2) Uani 1 1 d . . .
H67 H 0.8847 0.8403 0.4197 0.057 Uiso 1 1 calc R . .
N4 N 0.8641(3) 0.8247(4) 0.3321(3) 0.0411(16) Uani 1 1 d . . .
C68 C 0.9413(4) 0.8351(5) 0.3301(4) 0.041(2) Uani 1 1 d . . .
C69 C 0.9722(4) 0.7788(6) 0.2969(4) 0.055(2) Uani 1 1 d . . .
H69 H 0.9430 0.7363 0.2749 0.066 Uiso 1 1 calc R . .
C70 C 1.0468(5) 0.7865(6) 0.2967(4) 0.062(3) Uani 1 1 d . . .
H70 H 1.0670 0.7492 0.2736 0.074 Uiso 1 1 calc R . .
C71 C 1.0923(5) 0.8477(6) 0.3296(4) 0.056(2) Uani 1 1 d . . .
C72 C 1.0599(5) 0.9036(6) 0.3616(4) 0.066(3) Uani 1 1 d . . .
H72 H 1.0892 0.9458 0.3839 0.079 Uiso 1 1 calc R . .
C73 C 0.9842(4) 0.8985(5) 0.3613(4) 0.053(2) Uani 1 1 d . . .
H73 H 0.9630 0.9379 0.3821 0.063 Uiso 1 1 calc R . .
O4 O 0.5449(3) 0.8011(4) 0.3754(3) 0.0682(18) Uani 1 1 d . . .
C74 C 0.5160(5) 0.8097(7) 0.4263(5) 0.075(3) Uani 1 1 d . . .
H74A H 0.5321 0.8619 0.4471 0.091 Uiso 1 1 calc R . .
H74B H 0.5328 0.7645 0.4551 0.091 Uiso 1 1 calc R . .
C75 C 0.4315(5) 0.8079(8) 0.4018(6) 0.103(4) Uani 1 1 d . . .
H75A H 0.4163 0.8492 0.3702 0.154 Uiso 1 1 calc R . .
H75B H 0.4083 0.8193 0.4347 0.154 Uiso 1 1 calc R . .
H75C H 0.4161 0.7539 0.3849 0.154 Uiso 1 1 calc R . .
C76 C 1.1758(5) 0.8523(7) 0.3322(6) 0.089(4) Uani 1 1 d . . .
H76A H 1.1839 0.8363 0.2927 0.107 Uiso 1 1 calc R . .
H76B H 1.1937 0.9089 0.3411 0.107 Uiso 1 1 calc R . .
C77 C 1.2190(6) 0.7944(9) 0.3821(6) 0.123(5) Uani 1 1 d . . .
H77A H 1.2152 0.8139 0.4216 0.185 Uiso 1 1 calc R . .
H77B H 1.2709 0.7933 0.3812 0.185 Uiso 1 1 calc R . .
H77C H 1.1984 0.7394 0.3750 0.185 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
Pd3 S1 Pd4 98.37(7) . . ?
Pd3 S1 Pd1 107.67(7) . . ?
Pd4 S1 Pd1 125.13(9) . . ?
Pd3 S1 Pd2 116.35(8) . . ?
Pd4 S1 Pd2 112.24(8) . . ?
Pd1 S1 Pd2 98.17(7) . . ?
Pd1 Cl1 Pd2 91.33(6) . . ?
Pd4 Cl2 Pd3 91.17(6) . . ?
C1 Pd1 N1 82.0(3) . . ?
C1 Pd1 S1 98.7(2) . . ?
N1 Pd1 S1 173.82(18) . . ?
C1 Pd1 Cl1 176.0(2) . . ?
N1 Pd1 Cl1 95.20(19) . . ?
S1 Pd1 Cl1 84.37(7) . . ?
C21 Pd2 N2 81.4(3) . . ?
C21 Pd2 S1 97.3(2) . . ?
N2 Pd2 S1 178.35(19) . . ?
C21 Pd2 Cl1 177.3(2) . . ?
N2 Pd2 Cl1 97.7(2) . . ?
S1 Pd2 Cl1 83.64(7) . . ?
C61 Pd4 N4 81.3(3) . . ?
C61 Pd4 S1 97.6(2) . . ?
N4 Pd4 S1 172.81(18) . . ?
C61 Pd4 Cl2 174.8(2) . . ?
N4 Pd4 Cl2 95.45(19) . . ?
S1 Pd4 Cl2 85.07(7) . . ?
C41 Pd3 N3 81.6(3) . . ?
C41 Pd3 S1 95.3(2) . . ?
N3 Pd3 S1 175.95(19) . . ?
C41 Pd3 Cl2 178.5(2) . . ?
N3 Pd3 Cl2 98.51(19) . . ?
S1 Pd3 Cl2 84.51(7) . . ?
C2 C1 C6 116.8(7) . . ?
C2 C1 Pd1 132.1(6) . . ?
C6 C1 Pd1 111.1(5) . . ?
C1 C2 C3 121.3(7) . . ?
O1 C3 C4 113.8(7) . . ?
O1 C3 C2 124.9(8) . . ?
C4 C3 C2 121.3(7) . . ?
C5 C4 C3 118.9(8) . . ?
C4 C5 C6 120.5(8) . . ?
C5 C6 C1 121.2(7) . . ?
C5 C6 C7 122.7(8) . . ?
C1 C6 C7 116.2(7) . . ?
N1 C7 C6 119.0(7) . . ?
C7 N1 C8 118.8(6) . . ?
C7 N1 Pd1 111.7(5) . . ?
C8 N1 Pd1 129.5(5) . . ?
C13 C8 C9 118.8(8) . . ?
C13 C8 N1 121.3(7) . . ?
C9 C8 N1 119.9(7) . . ?
C10 C9 C8 120.3(9) . . ?
C11 C10 C9 121.6(9) . . ?
C10 C11 C12 117.5(8) . . ?
C10 C11 C16 120.8(9) . . ?
C12 C11 C16 121.7(10) . . ?
C13 C12 C11 122.0(9) . . ?
C12 C13 C8 119.9(8) . . ?
C3 O1 C14 119.5(6) . . ?
O1 C14 C15 108.5(8) . . ?
C17 C16 C11 113.6(9) . . ?
C26 C21 C22 116.9(7) . . ?
C26 C21 Pd2 112.5(6) . . ?
C22 C21 Pd2 130.5(6) . . ?
C23 C22 C21 121.4(7) . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 O2 115.2(8) . . ?
C22 C23 O2 124.0(7) . . ?
C23 C24 C25 119.3(8) . . ?
C26 C25 C24 119.9(8) . . ?
C25 C26 C21 121.7(8) . . ?
C25 C26 C27 122.4(8) . . ?
C21 C26 C27 115.9(8) . . ?
N2 C27 C26 118.2(8) . . ?
C27 N2 C88 104(4) . . ?
C27 N2 C28 120.9(11) . . ?
C88 N2 C28 19(6) . . ?
C27 N2 Pd2 111.9(5) . . ?
C88 N2 Pd2 144(4) . . ?
C28 N2 Pd2 127.1(11) . . ?
C33 C28 C29 119.5(10) . . ?
C33 C28 N2 120.0(19) . . ?
C29 C28 N2 120.4(17) . . ?
C30 C29 C28 117.4(11) . . ?
C31 C30 C29 122.4(11) . . ?
C32 C31 C30 118.0(10) . . ?
C32 C31 C36 122.5(13) . . ?
C30 C31 C36 119.5(13) . . ?
C31 C32 C33 119.8(12) . . ?
C28 C33 C32 122.7(13) . . ?
C37 C36 C31 114.5(15) . . ?
C93 C88 N2 118(3) . . ?
C93 C88 C89 119(2) . . ?
N2 C88 C89 122(2) . . ?
C90 C89 C88 116(2) . . ?
C91 C90 C89 124(2) . . ?
C92 C91 C90 117(2) . . ?
C92 C91 C94 122(2) . . ?
C90 C91 C94 120(2) . . ?
C91 C92 C93 119(2) . . ?
C88 C93 C92 124(2) . . ?
C95 C94 C91 113(3) . . ?
C23 O2 C34 116.7(7) . . ?
O2 C34 C35 110.7(8) . . ?
C42 C41 C46 117.8(7) . . ?
C42 C41 Pd3 130.6(6) . . ?
C46 C41 Pd3 111.6(6) . . ?
C41 C42 C43 120.6(7) . . ?
O3 C43 C44 125.4(8) . . ?
O3 C43 C42 114.1(7) . . ?
C44 C43 C42 120.5(8) . . ?
C43 C44 C45 118.6(8) . . ?
C46 C45 C44 122.3(8) . . ?
C45 C46 C41 120.3(8) . . ?
C45 C46 C47 123.8(8) . . ?
C41 C46 C47 116.0(8) . . ?
N3 C47 C46 120.9(8) . . ?
C47 N3 C48 119.9(7) . . ?
C47 N3 Pd3 109.9(5) . . ?
C48 N3 Pd3 129.8(6) . . ?
C53 C48 C49 118.5(8) . . ?
C53 C48 N3 119.9(8) . . ?
C49 C48 N3 121.6(8) . . ?
C48 C49 C50 119.9(10) . . ?
C51 C50 C49 121.9(10) . . ?
C50 C51 C52 118.8(9) . . ?
C50 C51 C56 121.1(12) . . ?
C52 C51 C56 120.1(12) . . ?
C51 C52 C53 118.9(10) . . ?
C48 C53 C52 122.0(9) . . ?
C43 O3 C54 117.2(7) . . ?
O3 C54 C55 105.6(7) . . ?
C57 C56 C51 114.4(14) . . ?
C62 C61 C66 117.9(7) . . ?
C62 C61 Pd4 130.6(6) . . ?
C66 C61 Pd4 111.3(5) . . ?
C61 C62 C63 120.7(7) . . ?
O4 C63 C64 123.5(7) . . ?
O4 C63 C62 115.4(7) . . ?
C64 C63 C62 121.1(7) . . ?
C65 C64 C63 118.2(7) . . ?
C64 C65 C66 121.4(8) . . ?
C65 C66 C61 120.6(7) . . ?
C65 C66 C67 123.4(7) . . ?
C61 C66 C67 115.9(7) . . ?
N4 C67 C66 119.0(7) . . ?
C67 N4 C68 119.0(7) . . ?
C67 N4 Pd4 111.8(5) . . ?
C68 N4 Pd4 128.6(5) . . ?
C73 C68 C69 120.0(7) . . ?
C73 C68 N4 121.1(7) . . ?
C69 C68 N4 118.9(7) . . ?
C70 C69 C68 119.2(8) . . ?
C69 C70 C71 122.1(9) . . ?
C72 C71 C70 117.4(8) . . ?
C72 C71 C76 121.0(9) . . ?
C70 C71 C76 121.6(9) . . ?
C71 C72 C73 121.6(8) . . ?
C68 C73 C72 119.5(8) . . ?
C63 O4 C74 119.9(7) . . ?
O4 C74 C75 105.9(9) . . ?
C77 C76 C71 109.4(9) . . ?
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
S1 Pd3 2.3067(19) . ?
S1 Pd4 2.3092(18) . ?
S1 Pd1 2.3189(19) . ?
S1 Pd2 2.3196(19) . ?
Cl1 Pd1 2.434(2) . ?
Cl1 Pd2 2.466(2) . ?
Cl2 Pd4 2.432(2) . ?
Cl2 Pd3 2.459(2) . ?
Pd1 C1 2.003(7) . ?
Pd1 N1 2.102(6) . ?
Pd2 C21 1.994(8) . ?
Pd2 N2 2.087(6) . ?
Pd4 C61 1.998(7) . ?
Pd4 N4 2.096(6) . ?
Pd3 C41 1.995(7) . ?
Pd3 N3 2.121(6) . ?
C1 C2 1.378(10) . ?
C1 C6 1.425(10) . ?
C2 C3 1.395(11) . ?
C3 O1 1.370(9) . ?
C3 C4 1.384(11) . ?
C4 C5 1.370(11) . ?
C5 C6 1.396(11) . ?
C6 C7 1.440(10) . ?
C7 N1 1.283(10) . ?
N1 C8 1.417(9) . ?
C8 C13 1.387(11) . ?
C8 C9 1.396(11) . ?
C9 C10 1.382(11) . ?
C10 C11 1.379(13) . ?
C11 C12 1.393(13) . ?
C11 C16 1.535(12) . ?
C12 C13 1.379(11) . ?
O1 C14 1.415(10) . ?
C14 C15 1.485(12) . ?
C16 C17 1.451(13) . ?
C21 C26 1.394(10) . ?
C21 C22 1.395(10) . ?
C22 C23 1.374(11) . ?
C23 C24 1.373(11) . ?
C23 O2 1.383(9) . ?
C24 C25 1.384(12) . ?
C25 C26 1.383(11) . ?
C26 C27 1.436(11) . ?
C27 N2 1.298(10) . ?
N2 C88 1.34(3) . ?
N2 C28 1.486(13) . ?
C28 C33 1.33(3) . ?
C28 C29 1.41(3) . ?
C29 C30 1.390(13) . ?
C30 C31 1.384(17) . ?
C31 C32 1.37(2) . ?
C31 C36 1.548(14) . ?
C32 C33 1.384(17) . ?
C36 C37 1.40(3) . ?
C88 C93 1.33(3) . ?
C88 C89 1.41(3) . ?
C89 C90 1.40(2) . ?
C90 C91 1.38(2) . ?
C91 C92 1.37(3) . ?
C91 C94 1.56(2) . ?
C92 C93 1.39(2) . ?
C94 C95 1.40(3) . ?
O2 C34 1.421(11) . ?
C34 C35 1.483(12) . ?
C41 C42 1.384(10) . ?
C41 C46 1.410(11) . ?
C42 C43 1.417(10) . ?
C43 O3 1.357(9) . ?
C43 C44 1.365(12) . ?
C44 C45 1.380(12) . ?
C45 C46 1.365(11) . ?
C46 C47 1.413(11) . ?
C47 N3 1.275(10) . ?
N3 C48 1.432(10) . ?
C48 C53 1.370(11) . ?
C48 C49 1.375(12) . ?
C49 C50 1.397(12) . ?
C50 C51 1.355(15) . ?
C51 C52 1.396(15) . ?
C51 C56 1.548(13) . ?
C52 C53 1.397(12) . ?
O3 C54 1.446(9) . ?
C54 C55 1.514(12) . ?
C56 C57 1.33(2) . ?
C61 C62 1.383(10) . ?
C61 C66 1.412(10) . ?
C62 C63 1.400(11) . ?
C63 O4 1.358(9) . ?
C63 C64 1.389(11) . ?
C64 C65 1.381(11) . ?
C65 C66 1.385(11) . ?
C66 C67 1.430(10) . ?
C67 N4 1.272(10) . ?
N4 C68 1.442(9) . ?
C68 C73 1.367(11) . ?
C68 C69 1.385(11) . ?
C69 C70 1.378(11) . ?
C70 C71 1.379(12) . ?
C71 C72 1.376(12) . ?
C71 C76 1.525(12) . ?
C72 C73 1.393(11) . ?
O4 C74 1.383(10) . ?
C74 C75 1.512(12) . ?
C76 C77 1.515(15) . ?
