#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015581.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_7015581
loop_
_publ_author_name
'Oliver, Katie'
'White, Andrew J. P.'
'Hogarth, Graeme'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Multimetallic complexes of group 10 and 11 metals based on polydentate
 dithiocarbamate ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5852
_journal_page_last               5864
_journal_paper_doi               10.1039/c0dt01745k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C86 H74 Fe2 N2 P4 Pd2 S4, 2(F6 P), C H2 Cl2, C2 H6 O'
_chemical_formula_sum            'C89 H82 Cl2 F12 Fe2 N2 O P6 Pd2 S4'
_chemical_formula_weight         2133.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2051(14)
_cell_angle_beta                 96.9952(14)
_cell_angle_gamma                108.4619(17)
_cell_formula_units_Z            2
_cell_length_a                   13.8220(2)
_cell_length_b                   17.8518(3)
_cell_length_c                   19.3592(3)
_cell_measurement_reflns_used    23455
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.5423
_cell_measurement_theta_min      2.9672
_cell_volume                     4413.11(13)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46924
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
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)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         28689
_refine_ls_number_restraints     550
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                19906
_reflns_number_total             28689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01745k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.818358(14) 0.572245(10) 0.336958(9) 0.02073(4) Uani 1 1 d . . .
Pd2 Pd 0.859858(14) 0.882338(10) 0.150657(9) 0.01994(4) Uani 1 1 d . . .
Fe1 Fe 0.52662(3) 0.38561(2) 0.30906(2) 0.02799(8) Uani 1 1 d . . .
Fe2 Fe 0.61847(3) 0.98336(2) 0.15500(2) 0.02533(8) Uani 1 1 d . . .
S1 S 0.89961(5) 0.70935(4) 0.38815(4) 0.02930(14) Uani 1 1 d . . .
C2 C 0.98807(19) 0.70758(14) 0.33264(12) 0.0221(5) Uani 1 1 d . . .
S3 S 0.94679(5) 0.61997(4) 0.27038(3) 0.02642(13) Uani 1 1 d . . .
N4 N 1.07818(16) 0.76432(12) 0.33867(10) 0.0212(4) Uani 1 1 d . B .
C5 C 1.15571(18) 0.75242(14) 0.29638(12) 0.0217(5) Uani 1 1 d . . .
H5A H 1.1393 0.6940 0.2796 0.026 Uiso 1 1 calc R D .
H5B H 1.2249 0.7734 0.3272 0.026 Uiso 1 1 calc R . .
C6 C 1.16028(19) 0.79378(14) 0.23248(12) 0.0225(5) Uani 1 1 d . . .
H6A H 1.1724 0.8516 0.2490 0.027 Uiso 1 1 calc R . .
H6B H 1.2199 0.7895 0.2105 0.027 Uiso 1 1 calc R . .
N7 N 1.06549(15) 0.75952(12) 0.17844(10) 0.0203(4) Uani 1 1 d . . .
C8 C 0.99714(19) 0.79693(14) 0.17141(12) 0.0219(5) Uani 1 1 d . D .
S9 S 1.00999(5) 0.88684(4) 0.22453(3) 0.02788(13) Uani 1 1 d . D .
S10 S 0.88742(5) 0.76301(4) 0.10813(3) 0.02712(13) Uani 1 1 d . D .
C11 C 1.1105(2) 0.83859(14) 0.39258(13) 0.0260(5) Uani 1 1 d . . .
H11A H 1.0482 0.8481 0.4064 0.031 Uiso 1 1 calc R A 1
H11B H 1.1481 0.8846 0.3718 0.031 Uiso 1 1 calc R A 1
C12 C 1.1796(2) 0.83497(17) 0.45811(13) 0.0300(6) Uani 1 1 d . B 1
C13 C 1.1527(3) 0.7715(2) 0.49246(17) 0.0482(8) Uani 1 1 d . B 1
H13A H 1.0910 0.7271 0.4737 0.058 Uiso 1 1 calc R B 1
C14 C 1.2151(3) 0.7716(2) 0.55486(18) 0.0589(10) Uani 1 1 d . B 1
H14A H 1.1951 0.7276 0.5787 0.071 Uiso 1 1 calc R B 1
C15 C 1.3045(3) 0.8342(3) 0.58159(17) 0.0581(10) Uani 1 1 d . B 1
H15A H 1.3488 0.8330 0.6226 0.070 Uiso 1 1 calc R B 1
C16 C 1.3299(3) 0.8989(3) 0.54896(18) 0.0597(10) Uani 1 1 d . B 1
H16A H 1.3909 0.9437 0.5686 0.072 Uiso 1 1 calc R B 1
C17 C 1.2679(3) 0.9002(2) 0.48777(16) 0.0460(8) Uani 1 1 d . B 1
H17A H 1.2861 0.9459 0.4660 0.055 Uiso 1 1 calc R B 1
C18 C 1.0518(2) 0.68574(14) 0.12691(12) 0.0237(5) Uani 1 1 d D C .
H18A H 0.9791 0.6492 0.1200 0.028 Uiso 0.845(7) 1 calc PR C 1
H18B H 1.0971 0.6577 0.1464 0.028 Uiso 0.845(7) 1 calc PR C 1
H18C H 0.9795 0.6543 0.1141 0.028 Uiso 0.155(7) 1 d PR C 2
H18D H 1.0873 0.6541 0.1481 0.028 Uiso 0.155(7) 1 d PR C 2
C19 C 1.0773(2) 0.70363(16) 0.05669(10) 0.0300(8) Uani 0.845(7) 1 d PGDU C 1
C20 C 1.1673(3) 0.76534(17) 0.05369(11) 0.0574(15) Uani 0.845(7) 1 d PGU C 1
H20A H 1.2126 0.7964 0.0962 0.069 Uiso 0.845(7) 1 calc PR C 1
C21 C 1.1909(3) 0.78162(16) -0.01156(15) 0.0671(16) Uani 0.845(7) 1 d PGU C 1
H21A H 1.2524 0.8238 -0.0136 0.081 Uiso 0.845(7) 1 calc PR C 1
C22 C 1.1245(3) 0.73620(18) -0.07381(11) 0.0534(13) Uani 0.845(7) 1 d PGU C 1
H22A H 1.1407 0.7473 -0.1184 0.064 Uiso 0.845(7) 1 calc PR C 1
C23 C 1.0345(3) 0.6745(2) -0.07081(11) 0.0534(13) Uani 0.845(7) 1 d PGU C 1
H23A H 0.9892 0.6434 -0.1134 0.064 Uiso 0.845(7) 1 calc PR C 1
C24 C 1.0109(2) 0.6582(2) -0.00556(14) 0.0459(11) Uani 0.845(7) 1 d PGU C 1
H24A H 0.9494 0.6160 -0.0035 0.055 Uiso 0.845(7) 1 calc PR C 1
C19' C 1.1028(14) 0.7035(11) 0.0613(8) 0.029(4) Uiso 0.155(7) 1 d PGDU C 2
C20' C 1.2085(13) 0.7391(12) 0.0632(7) 0.051(4) Uiso 0.155(7) 1 d PGU C 2
H20B H 1.2557 0.7506 0.1065 0.061 Uiso 0.155(7) 1 calc PR C 2
C21' C 1.2451(11) 0.7577(12) 0.0018(9) 0.063(5) Uiso 0.155(7) 1 d PGU C 2
H21B H 1.3174 0.7820 0.0031 0.076 Uiso 0.155(7) 1 calc PR C 2
C22' C 1.1760(15) 0.7408(11) -0.0615(7) 0.054(5) Uiso 0.155(7) 1 d PGU C 2
H22B H 1.2011 0.7535 -0.1035 0.064 Uiso 0.155(7) 1 calc PR C 2
C23' C 1.0703(13) 0.7053(12) -0.0634(8) 0.044(5) Uiso 0.155(7) 1 d PGU C 2
H23B H 1.0231 0.6937 -0.1067 0.053 Uiso 0.155(7) 1 calc PR C 2
C24' C 1.0337(11) 0.6866(12) -0.0020(10) 0.044(5) Uiso 0.155(7) 1 d PGU C 2
H24B H 0.9614 0.6624 -0.0034 0.053 Uiso 0.155(7) 1 calc PR C 2
P25 P 0.76867(5) 0.44586(4) 0.26749(3) 0.02101(12) Uani 1 1 d D D .
C26 C 0.7631(4) 0.4651(3) 0.17834(17) 0.0232(14) Uani 0.649(13) 1 d PGDU D 1
C27 C 0.7044(4) 0.5115(4) 0.1588(3) 0.0314(12) Uani 0.649(13) 1 d PGU D 1
H27A H 0.6640 0.5277 0.1903 0.038 Uiso 0.649(13) 1 calc PR D 1
C28 C 0.7048(4) 0.5344(3) 0.0931(3) 0.0393(16) Uani 0.649(13) 1 d PGU D 1
H28A H 0.6647 0.5661 0.0797 0.047 Uiso 0.649(13) 1 calc PR D 1
C29 C 0.7639(5) 0.5107(3) 0.0469(2) 0.0458(15) Uani 0.649(13) 1 d PGU D 1
H29A H 0.7642 0.5263 0.0020 0.055 Uiso 0.649(13) 1 calc PR D 1
C30 C 0.8227(6) 0.4643(4) 0.0665(2) 0.0550(19) Uani 0.649(13) 1 d PGU D 1
H30A H 0.8631 0.4481 0.0350 0.066 Uiso 0.649(13) 1 calc PR D 1
C31 C 0.8223(6) 0.4414(4) 0.1322(2) 0.0441(16) Uani 0.649(13) 1 d PGU D 1
H31A H 0.8624 0.4097 0.1456 0.053 Uiso 0.649(13) 1 calc PR D 1
C26' C 0.7523(8) 0.4601(6) 0.1747(4) 0.029(3) Uiso 0.351(13) 1 d PGDU D 2
C27' C 0.7235(10) 0.5248(6) 0.1600(5) 0.027(2) Uiso 0.351(13) 1 d PGU D 2
H27B H 0.7057 0.5571 0.1962 0.032 Uiso 0.351(13) 1 calc PR D 2
C28' C 0.7208(10) 0.5422(6) 0.0922(6) 0.033(3) Uiso 0.351(13) 1 d PGU D 2
H28B H 0.7010 0.5864 0.0821 0.040 Uiso 0.351(13) 1 calc PR D 2
C29' C 0.7469(9) 0.4949(7) 0.0391(4) 0.049(3) Uiso 0.351(13) 1 d PGU D 2
H29B H 0.7450 0.5068 -0.0072 0.059 Uiso 0.351(13) 1 calc PR D 2
C30' C 0.7757(9) 0.4302(7) 0.0539(4) 0.048(3) Uiso 0.351(13) 1 d PGU D 2
H30B H 0.7935 0.3979 0.0177 0.058 Uiso 0.351(13) 1 calc PR D 2
C31' C 0.7784(9) 0.4128(6) 0.1217(4) 0.045(3) Uiso 0.351(13) 1 d PGU D 2
H31B H 0.7981 0.3686 0.1318 0.054 Uiso 0.351(13) 1 calc PR D 2
C32 C 0.8613(2) 0.39283(14) 0.27843(13) 0.0241(5) Uani 1 1 d . D 1
C33 C 0.8271(2) 0.30900(16) 0.26193(15) 0.0319(6) Uani 1 1 d . D 1
H33A H 0.7555 0.2796 0.2456 0.038 Uiso 1 1 calc R D 1
C34 C 0.8970(2) 0.26833(17) 0.26926(16) 0.0379(7) Uani 1 1 d . D 1
H34A H 0.8730 0.2112 0.2583 0.046 Uiso 1 1 calc R D 1
C35 C 1.0008(3) 0.31018(19) 0.29233(16) 0.0404(7) Uani 1 1 d . D 1
H35A H 1.0488 0.2823 0.2963 0.048 Uiso 1 1 calc R D 1
C36 C 1.0346(3) 0.3924(2) 0.3095(2) 0.0629(11) Uani 1 1 d . D 1
H36A H 1.1062 0.4215 0.3261 0.075 Uiso 1 1 calc R D 1
C37 C 0.9649(2) 0.43392(18) 0.3029(2) 0.0489(9) Uani 1 1 d . D 1
H37A H 0.9893 0.4910 0.3154 0.059 Uiso 1 1 calc R D 1
C38 C 0.64902(19) 0.36934(14) 0.26947(13) 0.0247(5) Uani 1 1 d . D 1
C39 C 0.5582(2) 0.33745(17) 0.21553(15) 0.0338(6) Uani 1 1 d . D 1
H39A H 0.5487 0.3551 0.1692 0.041 Uiso 1 1 calc R D 1
C40 C 0.4829(2) 0.27632(17) 0.24020(18) 0.0423(7) Uani 1 1 d . D 1
H40A H 0.4110 0.2446 0.2143 0.051 Uiso 1 1 calc R D 1
C41 C 0.5261(2) 0.27007(17) 0.30835(19) 0.0417(7) Uani 1 1 d . D 1
H41A H 0.4904 0.2330 0.3386 0.050 Uiso 1 1 calc R D 1
C42 C 0.6283(2) 0.32750(15) 0.32718(16) 0.0307(6) Uani 1 1 d . D 1
H42A H 0.6774 0.3367 0.3725 0.037 Uiso 1 1 calc R D 1
C43 C 0.5742(2) 0.49157(16) 0.37780(14) 0.0293(5) Uani 1 1 d . D 1
C44 C 0.4981(2) 0.43070(18) 0.40360(17) 0.0407(7) Uani 1 1 d . D 1
H44A H 0.5089 0.4117 0.4491 0.049 Uiso 1 1 calc R D 1
C45 C 0.4060(3) 0.4030(2) 0.3530(2) 0.0488(8) Uani 1 1 d . D 1
H45A H 0.3407 0.3597 0.3560 0.059 Uiso 1 1 calc R D 1
C46 C 0.4219(3) 0.4443(2) 0.2962(2) 0.0487(8) Uani 1 1 d . D 1
H46A H 0.3699 0.4355 0.2525 0.058 Uiso 1 1 calc R D 1
C47 C 0.5255(2) 0.49914(17) 0.31097(16) 0.0339(6) Uani 1 1 d . D 1
H47A H 0.5586 0.5362 0.2799 0.041 Uiso 1 1 calc R D 1
P48 P 0.70748(5) 0.54538(4) 0.41627(3) 0.02511(13) Uani 1 1 d . D 1
C49 C 0.7484(2) 0.49141(16) 0.48021(13) 0.0299(5) Uani 1 1 d . D 1
C50 C 0.8346(2) 0.46873(17) 0.47496(15) 0.0349(6) Uani 1 1 d . D 1
H50A H 0.8702 0.4791 0.4365 0.042 Uiso 1 1 calc R D 1
C51 C 0.8691(3) 0.4312(2) 0.52529(17) 0.0464(8) Uani 1 1 d . D 1
H51A H 0.9289 0.4165 0.5218 0.056 Uiso 1 1 calc R D 1
C52 C 0.8169(3) 0.4149(2) 0.58066(17) 0.0522(9) Uani 1 1 d . D 1
H52A H 0.8399 0.3880 0.6147 0.063 Uiso 1 1 calc R D 1
C53 C 0.7324(3) 0.4373(2) 0.58680(17) 0.0529(9) Uani 1 1 d . D 1
H53A H 0.6970 0.4262 0.6253 0.064 Uiso 1 1 calc R D 1
C54 C 0.6976(3) 0.47607(18) 0.53736(15) 0.0400(7) Uani 1 1 d . D 1
H54A H 0.6392 0.4922 0.5423 0.048 Uiso 1 1 calc R D 1
C55 C 0.7071(2) 0.63641(16) 0.47261(14) 0.0333(6) Uani 1 1 d . D 1
C56 C 0.7924(3) 0.67909(18) 0.52636(16) 0.0434(7) Uani 1 1 d . D 1
H56A H 0.8475 0.6586 0.5348 0.052 Uiso 1 1 calc R D 1
C57 C 0.7973(3) 0.7503(2) 0.56712(18) 0.0552(10) Uani 1 1 d . D 1
H57A H 0.8556 0.7790 0.6034 0.066 Uiso 1 1 calc R D 1
C58 C 0.7169(4) 0.7802(2) 0.55511(19) 0.0642(12) Uani 1 1 d . D 1
H58A H 0.7201 0.8295 0.5831 0.077 Uiso 1 1 calc R D 1
C59 C 0.6343(4) 0.7394(2) 0.5037(2) 0.0616(11) Uani 1 1 d . D 1
H59A H 0.5792 0.7600 0.4962 0.074 Uiso 1 1 calc R D 1
C60 C 0.6282(3) 0.66682(19) 0.46104(17) 0.0437(8) Uani 1 1 d . D 1
H60A H 0.5700 0.6391 0.4245 0.052 Uiso 1 1 calc R D 1
P61 P 0.86944(5) 1.00652(4) 0.21120(3) 0.02135(12) Uani 1 1 d . E 1
C62 C 0.8789(2) 1.00410(17) 0.30488(13) 0.0285(5) Uani 1 1 d . E 1
C63 C 0.8434(3) 0.93029(19) 0.32635(16) 0.0401(7) Uani 1 1 d . E 1
H63A H 0.8151 0.8820 0.2918 0.048 Uiso 1 1 calc R E 1
C64 C 0.8493(3) 0.9270(3) 0.39837(19) 0.0559(10) Uani 1 1 d . E 1
H64A H 0.8244 0.8768 0.4131 0.067 Uiso 1 1 calc R E 1
C65 C 0.8925(3) 0.9987(3) 0.44839(17) 0.0566(10) Uani 1 1 d . E 1
H65A H 0.8972 0.9974 0.4975 0.068 Uiso 1 1 calc R E 1
C66 C 0.9281(3) 1.0711(2) 0.42688(16) 0.0486(8) Uani 1 1 d . E 1
H66A H 0.9576 1.1195 0.4613 0.058 Uiso 1 1 calc R E 1
C67 C 0.9214(2) 1.07414(18) 0.35601(14) 0.0352(6) Uani 1 1 d . E 1
H67A H 0.9460 1.1246 0.3419 0.042 Uiso 1 1 calc R E 1
C68 C 0.98931(19) 1.08494(14) 0.20494(13) 0.0240(5) Uani 1 1 d . E 1
C69 C 1.0827(2) 1.09343(16) 0.24687(15) 0.0311(6) Uani 1 1 d . E 1
H69A H 1.0836 1.0591 0.2800 0.037 Uiso 1 1 calc R E 1
C70 C 1.1745(2) 1.15106(19) 0.24118(17) 0.0391(7) Uani 1 1 d . E 1
H70A H 1.2376 1.1561 0.2703 0.047 Uiso 1 1 calc R E 1
C71 C 1.1741(2) 1.2011(2) 0.19318(19) 0.0447(8) Uani 1 1 d . E 1
H71A H 1.2367 1.2413 0.1897 0.054 Uiso 1 1 calc R E 1
C72 C 1.0823(2) 1.1925(2) 0.15013(18) 0.0432(7) Uani 1 1 d . E 1
H72A H 1.0821 1.2265 0.1166 0.052 Uiso 1 1 calc R E 1
C73 C 0.9906(2) 1.13454(17) 0.15562(15) 0.0324(6) Uani 1 1 d . E 1
H73A H 0.9280 1.1287 0.1254 0.039 Uiso 1 1 calc R E 1
C74 C 0.76896(19) 1.04965(14) 0.19480(13) 0.0233(5) Uani 1 1 d . E 1
C75 C 0.7043(2) 1.06392(15) 0.24431(14) 0.0276(5) Uani 1 1 d . E 1
H75A H 0.7089 1.0531 0.2937 0.033 Uiso 1 1 calc R E 1
C76 C 0.6316(2) 1.09477(16) 0.21094(15) 0.0316(6) Uani 1 1 d . E 1
H76A H 0.5758 1.1086 0.2325 0.038 Uiso 1 1 calc R E 1
C77 C 0.6502(2) 1.10038(16) 0.14079(15) 0.0314(6) Uani 1 1 d . E 1
H77A H 0.6101 1.1192 0.1046 0.038 Uiso 1 1 calc R E 1
C78 C 0.7339(2) 1.07200(15) 0.13036(14) 0.0266(5) Uani 1 1 d . E 1
H78A H 0.7637 1.0688 0.0859 0.032 Uiso 1 1 calc R E 1
C79 C 0.6087(2) 0.87590(15) 0.09997(14) 0.0269(5) Uani 1 1 d . E 1
C80 C 0.5310(2) 0.90351(17) 0.06612(17) 0.0366(7) Uani 1 1 d . E 1
H80A H 0.5238 0.9141 0.0167 0.044 Uiso 1 1 calc R E 1
C81 C 0.4661(2) 0.91298(19) 0.11692(19) 0.0455(8) Uani 1 1 d . E 1
H81A H 0.4068 0.9334 0.1093 0.055 Uiso 1 1 calc R E 1
C82 C 0.5016(2) 0.89160(18) 0.18005(19) 0.0432(8) Uani 1 1 d . E 1
H82A H 0.4719 0.8940 0.2245 0.052 Uiso 1 1 calc R E 1
C83 C 0.5893(2) 0.86870(16) 0.17023(15) 0.0329(6) Uani 1 1 d . E 1
H83A H 0.6308 0.8510 0.2064 0.039 Uiso 1 1 calc R E 1
P84 P 0.71583(5) 0.85659(4) 0.06647(3) 0.02189(12) Uani 1 1 d . E 1
C85 C 0.7458(2) 0.91386(15) -0.00318(13) 0.0248(5) Uani 1 1 d . E 1
C86 C 0.8422(2) 0.97230(17) 0.00413(14) 0.0308(6) Uani 1 1 d . E 1
H86A H 0.8924 0.9824 0.0456 0.037 Uiso 1 1 calc R E 1
C87 C 0.8658(3) 1.01631(19) -0.04893(16) 0.0406(7) Uani 1 1 d . E 1
H87A H 0.9318 1.0566 -0.0439 0.049 Uiso 1 1 calc R E 1
C88 C 0.7918(3) 1.0008(2) -0.10969(16) 0.0430(7) Uani 1 1 d . E 1
H88A H 0.8072 1.0309 -0.1461 0.052 Uiso 1 1 calc R E 1
C89 C 0.6965(3) 0.94212(19) -0.11720(15) 0.0392(7) Uani 1 1 d . E 1
H89A H 0.6466 0.9317 -0.1588 0.047 Uiso 1 1 calc R E 1
C90 C 0.6732(2) 0.89852(17) -0.06502(14) 0.0320(6) Uani 1 1 d . E 1
H90A H 0.6074 0.8577 -0.0709 0.038 Uiso 1 1 calc R E 1
C91 C 0.6597(2) 0.75389(15) 0.01757(13) 0.0282(5) Uani 1 1 d . E 1
C92 C 0.7135(2) 0.72525(17) -0.03106(14) 0.0352(6) Uani 1 1 d . E 1
H92A H 0.7784 0.7598 -0.0378 0.042 Uiso 1 1 calc R E 1
C93 C 0.6726(3) 0.64667(19) -0.06940(16) 0.0455(8) Uani 1 1 d . E 1
H93A H 0.7088 0.6278 -0.1027 0.055 Uiso 1 1 calc R E 1
C94 C 0.5793(3) 0.5964(2) -0.05871(18) 0.0539(10) Uani 1 1 d . E 1
H94A H 0.5513 0.5425 -0.0845 0.065 Uiso 1 1 calc R E 1
C95 C 0.5263(3) 0.6236(2) -0.0109(2) 0.0605(10) Uani 1 1 d . E 1
H95A H 0.4617 0.5886 -0.0042 0.073 Uiso 1 1 calc R E 1
C96 C 0.5664(2) 0.70181(18) 0.02751(18) 0.0434(7) Uani 1 1 d . E 1
H96A H 0.5296 0.7198 0.0609 0.052 Uiso 1 1 calc R E 1
P10 P 0.23228(9) 0.54796(7) 0.18267(5) 0.0561(3) Uani 1 1 d . F 1
F11 F 0.1518(3) 0.55805(18) 0.22912(16) 0.1006(10) Uani 1 1 d . F 1
F12 F 0.2033(3) 0.45630(18) 0.1868(2) 0.1103(11) Uani 1 1 d . F 1
F13 F 0.3205(2) 0.57141(18) 0.25196(12) 0.0894(9) Uani 1 1 d . F 1
F14 F 0.2654(2) 0.64265(17) 0.18162(16) 0.0893(8) Uani 1 1 d . F 1
F15 F 0.1516(2) 0.5302(2) 0.11303(14) 0.1053(11) Uani 1 1 d . F 1
F16 F 0.3174(2) 0.5402(2) 0.13734(14) 0.1001(10) Uani 1 1 d . F 1
P20 P 0.36610(7) 1.01709(6) 0.32259(7) 0.0322(2) Uani 0.892(3) 1 d PD G 1
F21 F 0.24824(18) 1.00837(15) 0.32507(18) 0.0737(9) Uani 0.892(3) 1 d PDU G 1
F22 F 0.3417(2) 0.93006(13) 0.34355(13) 0.0540(6) Uani 0.892(3) 1 d PDU G 1
F23 F 0.3981(2) 1.05984(17) 0.40340(12) 0.0659(8) Uani 0.892(3) 1 d PDU G 1
F24 F 0.3850(2) 1.10017(13) 0.29796(15) 0.0801(9) Uani 0.892(3) 1 d PDU G 1
F25 F 0.33392(18) 0.97166(13) 0.24130(10) 0.0541(6) Uani 0.892(3) 1 d PDU G 1
F26 F 0.48139(17) 1.02203(19) 0.31962(13) 0.0611(8) Uani 0.892(3) 1 d PDU G 1
P20' P 0.3711(8) 1.0350(6) 0.3480(6) 0.052(4) Uiso 0.108(3) 1 d PD G 2
F21' F 0.2676(10) 1.0178(9) 0.3793(9) 0.056(4) Uiso 0.108(3) 1 d PDU G 2
F22' F 0.3402(14) 0.9418(8) 0.3140(9) 0.066(5) Uiso 0.108(3) 1 d PDU G 2
F23' F 0.4294(12) 1.0198(10) 0.4165(7) 0.059(5) Uiso 0.108(3) 1 d PDU G 2
F24' F 0.4057(13) 1.1268(7) 0.3801(9) 0.079(5) Uiso 0.108(3) 1 d PDU G 2
F25' F 0.3112(14) 1.0472(12) 0.2768(8) 0.091(5) Uiso 0.108(3) 1 d PDU G 2
F26' F 0.4738(12) 1.0535(11) 0.3126(10) 0.062(6) Uiso 0.108(3) 1 d PDU G 2
C100 C 0.5072(6) 0.7797(5) 0.3189(4) 0.059(2) Uiso 0.449(3) 1 d PD H 1
H10A H 0.4785 0.7843 0.2709 0.071 Uiso 0.449(3) 1 calc PR H 1
H10B H 0.5436 0.7400 0.3154 0.071 Uiso 0.449(3) 1 calc PR H 1
Cl1 Cl 0.5835(4) 0.8711(3) 0.3698(3) 0.1211(16) Uiso 0.449(3) 1 d PDU H 1
Cl2 Cl 0.4162(3) 0.7597(2) 0.3716(3) 0.1130(12) Uiso 0.449(3) 1 d PDU H 1
C101 C 0.4906(5) 0.8591(4) 0.4223(4) 0.0294(16) Uiso 0.417(4) 1 d PDU I 2
H10C H 0.4507 0.8901 0.4014 0.035 Uiso 0.417(4) 1 calc PR I 2
H10D H 0.5047 0.8785 0.4743 0.035 Uiso 0.417(4) 1 calc PR I 2
Cl3 Cl 0.6068(3) 0.8873(2) 0.3954(2) 0.0757(11) Uiso 0.417(4) 1 d PDU I 2
Cl4 Cl 0.4069(2) 0.75918(18) 0.4067(2) 0.0683(9) Uiso 0.417(4) 1 d PDU I 2
C102 C 0.4720(13) 0.8565(10) 0.4339(13) 0.028(4) Uiso 0.134(3) 1 d PDU J 3
H10E H 0.4480 0.8611 0.3849 0.033 Uiso 0.134(3) 1 calc PR J 3
H10F H 0.4498 0.8944 0.4654 0.033 Uiso 0.134(3) 1 calc PR J 3
Cl5 Cl 0.5968(11) 0.8943(9) 0.4467(10) 0.146(3) Uiso 0.134(3) 1 d PDU J 3
Cl6 Cl 0.4005(10) 0.7651(7) 0.4425(9) 0.111(3) Uiso 0.134(3) 1 d PDU J 3
O110 O 0.6529(6) 0.7101(3) 0.2588(4) 0.0727(19) Uani 0.541(4) 1 d PDU K 4
C111 C 0.5486(6) 0.6783(4) 0.2387(4) 0.0514(17) Uani 0.541(4) 1 d PDU K 4
H11C H 0.5209 0.7165 0.2178 0.062 Uiso 0.541(4) 1 calc PR K 4
H11D H 0.5147 0.6642 0.2795 0.062 Uiso 0.541(4) 1 calc PR K 4
C112 C 0.5311(5) 0.6017(4) 0.1825(3) 0.0380(14) Uani 0.541(4) 1 d PDU K 4
H11E H 0.4566 0.5743 0.1655 0.057 Uiso 0.541(4) 1 calc PR K 4
H11F H 0.5606 0.5655 0.2040 0.057 Uiso 0.541(4) 1 calc PR K 4
H11G H 0.5650 0.6171 0.1426 0.057 Uiso 0.541(4) 1 calc PR K 4
O115 O 0.6665(7) 0.7133(5) 0.2926(5) 0.050(2) Uiso 0.318(6) 1 d PDU L 5
C116 C 0.6480(11) 0.6981(9) 0.2223(6) 0.056(4) Uiso 0.318(6) 1 d PDU L 5
H11H H 0.7036 0.6810 0.2048 0.068 Uiso 0.318(6) 1 calc PR L 5
H11I H 0.6491 0.7479 0.2051 0.068 Uiso 0.318(6) 1 calc PR L 5
C117 C 0.5407(12) 0.6306(10) 0.1915(9) 0.066(4) Uiso 0.318(6) 1 d PDU L 5
H11J H 0.5327 0.6174 0.1397 0.099 Uiso 0.318(6) 1 calc PR L 5
H11K H 0.4850 0.6498 0.2042 0.099 Uiso 0.318(6) 1 calc PR L 5
H11L H 0.5374 0.5825 0.2113 0.099 Uiso 0.318(6) 1 calc PR L 5
O120 O 0.516(2) 0.7081(17) 0.2649(12) 0.100(10) Uiso 0.141(6) 1 d PD M 6
C122 C 0.5469(13) 0.6510(10) 0.1603(8) 0.022(4) Uiso 0.141(6) 1 d PDU M 6
H12A H 0.5978 0.6367 0.1351 0.033 Uiso 0.141(6) 1 calc PR M 6
H12B H 0.5210 0.6875 0.1364 0.033 Uiso 0.141(6) 1 calc PR M 6
H12C H 0.4890 0.6022 0.1605 0.033 Uiso 0.141(6) 1 calc PR M 6
C121 C 0.601(2) 0.695(2) 0.2401(12) 0.047(5) Uiso 0.141(6) 1 d PDU M 6
H12D H 0.6266 0.6592 0.2665 0.056 Uiso 0.141(6) 1 calc PR M 6
H12E H 0.6578 0.7456 0.2422 0.056 Uiso 0.141(6) 1 calc PR M 6
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
P48 Pd1 P25 99.27(2) . . ?
P48 Pd1 S3 170.12(2) . . ?
P25 Pd1 S3 90.25(2) . . ?
P48 Pd1 S1 95.41(2) . . ?
P25 Pd1 S1 165.31(2) . . ?
S3 Pd1 S1 75.07(2) . . ?
P84 Pd2 P61 99.49(2) . . ?
P84 Pd2 S10 94.27(2) . . ?
P61 Pd2 S10 166.19(2) . . ?
P84 Pd2 S9 169.19(2) . . ?
P61 Pd2 S9 91.23(2) . . ?
S10 Pd2 S9 74.98(2) . . ?
C43 Fe1 C42 109.36(12) . . ?
C43 Fe1 C38 109.47(10) . . ?
C42 Fe1 C38 41.67(10) . . ?
C43 Fe1 C47 41.39(11) . . ?
C42 Fe1 C47 139.64(11) . . ?
C38 Fe1 C47 111.69(11) . . ?
C43 Fe1 C44 41.98(11) . . ?
C42 Fe1 C44 108.52(13) . . ?
C38 Fe1 C44 137.41(12) . . ?
C47 Fe1 C44 69.58(12) . . ?
C43 Fe1 C39 138.78(11) . . ?
C42 Fe1 C39 69.31(12) . . ?
C38 Fe1 C39 41.16(10) . . ?
C47 Fe1 C39 112.34(12) . . ?
C44 Fe1 C39 177.77(13) . . ?
C43 Fe1 C45 69.14(12) . . ?
C42 Fe1 C45 136.80(13) . . ?
C38 Fe1 C45 177.80(13) . . ?
C47 Fe1 C45 68.52(13) . . ?
C44 Fe1 C45 40.43(13) . . ?
C39 Fe1 C45 140.97(13) . . ?
C43 Fe1 C46 69.15(12) . . ?
C42 Fe1 C46 176.86(13) . . ?
C38 Fe1 C46 141.25(13) . . ?
C47 Fe1 C46 40.82(12) . . ?
C44 Fe1 C46 68.48(15) . . ?
C39 Fe1 C46 113.68(14) . . ?
C45 Fe1 C46 40.23(14) . . ?
C43 Fe1 C41 138.20(13) . . ?
C42 Fe1 C41 40.88(11) . . ?
C38 Fe1 C41 69.23(11) . . ?
C47 Fe1 C41 179.03(13) . . ?
C44 Fe1 C41 109.56(13) . . ?
C39 Fe1 C41 68.54(13) . . ?
C45 Fe1 C41 110.55(13) . . ?
C46 Fe1 C41 138.59(13) . . ?
C43 Fe1 C40 177.83(12) . . ?
C42 Fe1 C40 68.47(12) . . ?
C38 Fe1 C40 68.90(11) . . ?
C47 Fe1 C40 140.30(13) . . ?
C44 Fe1 C40 138.35(13) . . ?
C39 Fe1 C40 40.77(12) . . ?
C45 Fe1 C40 112.44(13) . . ?
C46 Fe1 C40 113.02(13) . . ?
C41 Fe1 C40 40.14(13) . . ?
C79 Fe2 C78 110.11(10) . . ?
C79 Fe2 C74 109.84(10) . . ?
C78 Fe2 C74 41.62(10) . . ?
C79 Fe2 C83 41.55(11) . . ?
C78 Fe2 C83 138.60(11) . . ?
C74 Fe2 C83 109.85(11) . . ?
C79 Fe2 C80 41.70(10) . . ?
C78 Fe2 C80 111.09(12) . . ?
C74 Fe2 C80 139.39(11) . . ?
C83 Fe2 C80 69.49(12) . . ?
C79 Fe2 C75 139.02(10) . . ?
C78 Fe2 C75 69.23(11) . . ?
C74 Fe2 C75 41.34(10) . . ?
C83 Fe2 C75 110.81(11) . . ?
C80 Fe2 C75 179.17(11) . . ?
C79 Fe2 C81 69.24(11) . . ?
C78 Fe2 C81 140.41(13) . . ?
C74 Fe2 C81 177.86(13) . . ?
C83 Fe2 C81 68.14(13) . . ?
C80 Fe2 C81 41.06(12) . . ?
C75 Fe2 C81 138.23(12) . . ?
C79 Fe2 C77 138.87(11) . . ?
C78 Fe2 C77 40.91(10) . . ?
C74 Fe2 C77 69.29(10) . . ?
C83 Fe2 C77 179.09(12) . . ?
C80 Fe2 C77 111.34(12) . . ?
C75 Fe2 C77 68.36(11) . . ?
C81 Fe2 C77 112.71(13) . . ?
C79 Fe2 C82 69.22(11) . . ?
C78 Fe2 C82 179.18(11) . . ?
C74 Fe2 C82 138.00(13) . . ?
C83 Fe2 C82 40.58(12) . . ?
C80 Fe2 C82 68.76(13) . . ?
C75 Fe2 C82 110.93(12) . . ?
C81 Fe2 C82 39.96(14) . . ?
C77 Fe2 C82 139.91(12) . . ?
C79 Fe2 C76 178.77(11) . . ?
C78 Fe2 C76 68.70(11) . . ?
C74 Fe2 C76 69.10(10) . . ?
C83 Fe2 C76 139.19(11) . . ?
C80 Fe2 C76 138.78(11) . . ?
C75 Fe2 C76 40.51(10) . . ?
C81 Fe2 C76 111.84(11) . . ?
C77 Fe2 C76 40.37(11) . . ?
C82 Fe2 C76 111.96(11) . . ?
C2 S1 Pd1 85.39(8) . . ?
N4 C2 S3 123.48(18) . . ?
N4 C2 S1 124.58(18) . . ?
S3 C2 S1 111.88(14) . . ?
C2 S3 Pd1 86.13(8) . . ?
C2 N4 C11 121.8(2) . . ?
C2 N4 C5 120.9(2) . . ?
C11 N4 C5 116.9(2) . . ?
N4 C5 C6 113.40(19) . . ?
N7 C6 C5 113.4(2) . . ?
C8 N7 C6 121.32(19) . . ?
C8 N7 C18 119.6(2) . . ?
C6 N7 C18 118.78(19) . . ?
N7 C8 S10 124.26(18) . . ?
N7 C8 S9 123.58(18) . . ?
S10 C8 S9 112.15(13) . . ?
C8 S9 Pd2 86.04(8) . . ?
C8 S10 Pd2 86.67(8) . . ?
N4 C11 C12 112.5(2) . . ?
C13 C12 C17 118.6(3) . . ?
C13 C12 C11 121.7(3) . . ?
C17 C12 C11 119.5(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 119.4(3) . . ?
C15 C16 C17 120.8(4) . . ?
C16 C17 C12 120.2(3) . . ?
N7 C18 C19 112.2(2) . . ?
N7 C18 C19' 112.9(7) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C24 C19 C18 119.9(2) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' C18 124.8(11) . . ?
C24' C19' C18 115.0(11) . . ?
C21' C20' C19' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C38 P25 C26 107.06(19) . . ?
C38 P25 C32 101.90(11) . . ?
C26 P25 C32 106.25(18) . . ?
C38 P25 C26' 102.6(3) . . ?
C32 P25 C26' 108.1(3) . . ?
C38 P25 Pd1 121.79(8) . . ?
C26 P25 Pd1 103.55(15) . . ?
C32 P25 Pd1 115.26(8) . . ?
C26' P25 Pd1 106.0(3) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 P25 117.5(3) . . ?
C31 C26 P25 122.2(3) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C26 120.0 . . ?
C27' C26' C31' 120.0 . . ?
C27' C26' P25 118.5(6) . . ?
C31' C26' P25 121.2(6) . . ?
C26' C27' C28' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C30' C31' C26' 120.0 . . ?
C37 C32 C33 118.7(2) . . ?
C37 C32 P25 121.3(2) . . ?
C33 C32 P25 120.0(2) . . ?
C34 C33 C32 120.4(3) . . ?
C35 C34 C33 120.4(3) . . ?
C36 C35 C34 119.5(3) . . ?
C35 C36 C37 120.6(3) . . ?
C32 C37 C36 120.4(3) . . ?
C39 C38 C42 107.4(2) . . ?
C39 C38 P25 127.7(2) . . ?
C42 C38 P25 124.8(2) . . ?
C39 C38 Fe1 70.30(15) . . ?
C42 C38 Fe1 69.01(15) . . ?
P25 C38 Fe1 126.62(13) . . ?
C38 C39 C40 107.7(3) . . ?
C38 C39 Fe1 68.54(15) . . ?
C40 C39 Fe1 70.26(17) . . ?
C41 C40 C39 108.6(3) . . ?
C41 C40 Fe1 69.69(17) . . ?
C39 C40 Fe1 68.97(16) . . ?
C40 C41 C42 108.1(3) . . ?
C40 C41 Fe1 70.17(17) . . ?
C42 C41 Fe1 68.11(15) . . ?
C41 C42 C38 108.2(3) . . ?
C41 C42 Fe1 71.01(16) . . ?
C38 C42 Fe1 69.33(14) . . ?
C47 C43 C44 107.0(3) . . ?
C47 C43 P48 124.1(2) . . ?
C44 C43 P48 128.8(2) . . ?
C47 C43 Fe1 69.73(15) . . ?
C44 C43 Fe1 69.45(16) . . ?
P48 C43 Fe1 123.16(13) . . ?
C45 C44 C43 107.7(3) . . ?
C45 C44 Fe1 70.61(18) . . ?
C43 C44 Fe1 68.58(15) . . ?
C44 C45 C46 109.0(3) . . ?
C44 C45 Fe1 68.96(17) . . ?
C46 C45 Fe1 69.94(17) . . ?
C45 C46 C47 108.2(3) . . ?
C45 C46 Fe1 69.83(19) . . ?
C47 C46 Fe1 68.70(16) . . ?
C46 C47 C43 108.1(3) . . ?
C46 C47 Fe1 70.47(17) . . ?
C43 C47 Fe1 68.87(15) . . ?
C43 P48 C49 108.51(13) . . ?
C43 P48 C55 105.07(13) . . ?
C49 P48 C55 102.61(12) . . ?
C43 P48 Pd1 115.35(9) . . ?
C49 P48 Pd1 111.63(9) . . ?
C55 P48 Pd1 112.71(9) . . ?
C50 C49 C54 118.9(3) . . ?
C50 C49 P48 120.1(2) . . ?
C54 C49 P48 120.9(2) . . ?
C51 C50 C49 120.4(3) . . ?
C52 C51 C50 120.0(3) . . ?
C53 C52 C51 120.3(3) . . ?
C52 C53 C54 120.4(3) . . ?
C53 C54 C49 119.9(3) . . ?
C60 C55 C56 119.0(3) . . ?
C60 C55 P48 121.8(2) . . ?
C56 C55 P48 119.1(2) . . ?
C57 C56 C55 120.7(3) . . ?
C56 C57 C58 119.8(4) . . ?
C59 C58 C57 120.0(3) . . ?
C58 C59 C60 121.2(4) . . ?
C55 C60 C59 119.4(3) . . ?
C74 P61 C62 102.93(11) . . ?
C74 P61 C68 104.95(11) . . ?
C62 P61 C68 104.43(13) . . ?
C74 P61 Pd2 122.92(8) . . ?
C62 P61 Pd2 108.72(9) . . ?
C68 P61 Pd2 111.19(7) . . ?
C67 C62 C63 119.2(3) . . ?
C67 C62 P61 121.4(2) . . ?
C63 C62 P61 119.4(2) . . ?
C62 C63 C64 120.4(3) . . ?
C63 C64 C65 118.9(3) . . ?
C66 C65 C64 120.4(3) . . ?
C65 C66 C67 120.6(3) . . ?
C66 C67 C62 120.6(3) . . ?
C73 C68 C69 118.2(2) . . ?
C73 C68 P61 121.0(2) . . ?
C69 C68 P61 120.6(2) . . ?
C70 C69 C68 121.2(3) . . ?
C71 C70 C69 119.9(3) . . ?
C70 C71 C72 119.7(3) . . ?
C71 C72 C73 120.4(3) . . ?
C72 C73 C68 120.6(3) . . ?
C75 C74 C78 106.8(2) . . ?
C75 C74 P61 125.21(19) . . ?
C78 C74 P61 127.90(18) . . ?
C75 C74 Fe2 69.92(15) . . ?
C78 C74 Fe2 68.89(14) . . ?
P61 C74 Fe2 123.65(12) . . ?
C76 C75 C74 108.6(2) . . ?
C76 C75 Fe2 70.62(15) . . ?
C74 C75 Fe2 68.74(14) . . ?
C75 C76 C77 108.2(2) . . ?
C75 C76 Fe2 68.87(14) . . ?
C77 C76 Fe2 69.59(14) . . ?
C76 C77 C78 108.0(2) . . ?
C76 C77 Fe2 70.04(15) . . ?
C78 C77 Fe2 68.00(14) . . ?
C77 C78 C74 108.5(2) . . ?
C77 C78 Fe2 71.08(15) . . ?
C74 C78 Fe2 69.49(14) . . ?
C83 C79 C80 107.4(2) . . ?
C83 C79 P84 123.4(2) . . ?
C80 C79 P84 129.2(2) . . ?
C83 C79 Fe2 69.85(14) . . ?
C80 C79 Fe2 70.11(15) . . ?
P84 C79 Fe2 123.36(14) . . ?
C81 C80 C79 106.9(3) . . ?
C81 C80 Fe2 70.24(17) . . ?
C79 C80 Fe2 68.19(15) . . ?
C82 C81 C80 109.0(3) . . ?
C82 C81 Fe2 70.29(18) . . ?
C80 C81 Fe2 68.70(16) . . ?
C81 C82 C83 108.1(3) . . ?
C81 C82 Fe2 69.75(18) . . ?
C83 C82 Fe2 68.31(16) . . ?
C82 C83 C79 108.5(3) . . ?
C82 C83 Fe2 71.11(17) . . ?
C79 C83 Fe2 68.60(15) . . ?
C79 P84 C91 103.61(12) . . ?
C79 P84 C85 107.95(12) . . ?
C91 P84 C85 102.67(12) . . ?
C79 P84 Pd2 114.72(9) . . ?
C91 P84 Pd2 115.52(8) . . ?
C85 P84 Pd2 111.34(9) . . ?
C86 C85 C90 119.4(2) . . ?
C86 C85 P84 119.85(19) . . ?
C90 C85 P84 120.7(2) . . ?
C85 C86 C87 120.2(3) . . ?
C86 C87 C88 119.4(3) . . ?
C89 C88 C87 120.3(3) . . ?
C90 C89 C88 120.4(3) . . ?
C89 C90 C85 120.3(3) . . ?
C96 C91 C92 118.6(3) . . ?
C96 C91 P84 122.3(2) . . ?
C92 C91 P84 119.1(2) . . ?
C93 C92 C91 120.5(3) . . ?
C94 C93 C92 119.6(3) . . ?
C95 C94 C93 120.3(3) . . ?
C94 C95 C96 120.5(4) . . ?
C91 C96 C95 120.4(3) . . ?
F11 P10 F15 91.49(18) . . ?
F11 P10 F12 91.59(18) . . ?
F15 P10 F12 92.9(2) . . ?
F11 P10 F16 177.9(2) . . ?
F15 P10 F16 90.17(16) . . ?
F12 P10 F16 89.55(17) . . ?
F11 P10 F13 90.84(17) . . ?
F15 P10 F13 175.9(2) . . ?
F12 P10 F13 90.45(17) . . ?
F16 P10 F13 87.43(15) . . ?
F11 P10 F14 88.24(15) . . ?
F15 P10 F14 89.55(17) . . ?
F12 P10 F14 177.53(19) . . ?
F16 P10 F14 90.55(17) . . ?
F13 P10 F14 87.10(16) . . ?
F24 P20 F26 91.59(17) . . ?
F24 P20 F23 91.67(16) . . ?
F26 P20 F23 90.68(14) . . ?
F24 P20 F21 90.41(16) . . ?
F26 P20 F21 177.77(16) . . ?
F23 P20 F21 90.26(16) . . ?
F24 P20 F25 89.79(14) . . ?
F26 P20 F25 88.92(14) . . ?
F23 P20 F25 178.50(15) . . ?
F21 P20 F25 90.09(15) . . ?
F24 P20 F22 176.61(16) . . ?
F26 P20 F22 90.07(16) . . ?
F23 P20 F22 91.27(15) . . ?
F21 P20 F22 87.89(14) . . ?
F25 P20 F22 87.29(13) . . ?
F24' P20' F23' 90.9(7) . . ?
F24' P20' F21' 91.5(7) . . ?
F23' P20' F21' 91.3(7) . . ?
F24' P20' F25' 91.2(7) . . ?
F23' P20' F25' 177.8(9) . . ?
F21' P20' F25' 89.1(7) . . ?
F24' P20' F22' 177.6(9) . . ?
F23' P20' F22' 88.9(7) . . ?
F21' P20' F22' 90.9(7) . . ?
F25' P20' F22' 88.9(7) . . ?
F24' P20' F26' 88.4(7) . . ?
F23' P20' F26' 91.5(7) . . ?
F21' P20' F26' 177.2(9) . . ?
F25' P20' F26' 88.1(7) . . ?
F22' P20' F26' 89.2(7) . . ?
Cl2 C100 Cl1 96.0(5) . . ?
Cl3 C101 Cl4 123.4(4) . . ?
Cl5 C102 Cl6 127.3(14) . . ?
O110 C111 C112 104.2(6) . . ?
O115 C116 C117 111.8(12) . . ?
O120 C121 C122 99.3(15) . . ?
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 P48 2.2923(6) . ?
Pd1 P25 2.3018(6) . ?
Pd1 S3 2.3348(6) . ?
Pd1 S1 2.3516(6) . ?
Pd2 P84 2.2906(7) . ?
Pd2 P61 2.3110(6) . ?
Pd2 S10 2.3347(6) . ?
Pd2 S9 2.3445(7) . ?
Fe1 C43 2.015(3) . ?
Fe1 C42 2.020(3) . ?
Fe1 C38 2.024(2) . ?
Fe1 C47 2.027(3) . ?
Fe1 C44 2.027(3) . ?
Fe1 C39 2.048(3) . ?
Fe1 C45 2.049(3) . ?
Fe1 C46 2.050(3) . ?
Fe1 C41 2.058(3) . ?
Fe1 C40 2.065(3) . ?
Fe2 C79 2.012(2) . ?
Fe2 C78 2.020(3) . ?
Fe2 C74 2.028(3) . ?
Fe2 C83 2.029(3) . ?
Fe2 C80 2.038(3) . ?
Fe2 C75 2.043(3) . ?
Fe2 C81 2.059(3) . ?
Fe2 C77 2.060(3) . ?
Fe2 C82 2.066(3) . ?
Fe2 C76 2.066(2) . ?
S1 C2 1.728(2) . ?
C2 N4 1.313(3) . ?
C2 S3 1.719(2) . ?
N4 C11 1.471(3) . ?
N4 C5 1.474(3) . ?
C5 C6 1.526(3) . ?
C6 N7 1.470(3) . ?
N7 C8 1.323(3) . ?
N7 C18 1.479(3) . ?
C8 S10 1.709(2) . ?
C8 S9 1.723(2) . ?
C11 C12 1.514(4) . ?
C12 C13 1.368(4) . ?
C12 C17 1.383(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.359(6) . ?
C15 C16 1.364(6) . ?
C16 C17 1.382(5) . ?
C18 C19 1.498(3) . ?
C18 C19' 1.550(11) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
P25 C38 1.790(3) . ?
P25 C26 1.804(3) . ?
P25 C32 1.827(2) . ?
P25 C26' 1.846(7) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C30' C31' 1.3900 . ?
C32 C37 1.373(4) . ?
C32 C33 1.394(3) . ?
C33 C34 1.386(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.369(5) . ?
C36 C37 1.393(4) . ?
C38 C39 1.432(4) . ?
C38 C42 1.438(4) . ?
C39 C40 1.433(4) . ?
C40 C41 1.415(5) . ?
C41 C42 1.425(4) . ?
C43 C47 1.429(4) . ?
C43 C44 1.448(4) . ?
C43 P48 1.792(3) . ?
C44 C45 1.409(5) . ?
C45 C46 1.410(5) . ?
C46 C47 1.422(4) . ?
P48 C49 1.816(3) . ?
P48 C55 1.825(3) . ?
C49 C50 1.384(4) . ?
C49 C54 1.395(4) . ?
C50 C51 1.379(4) . ?
C51 C52 1.378(5) . ?
C52 C53 1.361(5) . ?
C53 C54 1.383(4) . ?
C55 C60 1.372(4) . ?
C55 C56 1.400(4) . ?
C56 C57 1.375(4) . ?
C57 C58 1.386(6) . ?
C58 C59 1.347(6) . ?
C59 C60 1.406(4) . ?
P61 C74 1.806(2) . ?
P61 C62 1.810(3) . ?
P61 C68 1.830(3) . ?
C62 C67 1.389(4) . ?
C62 C63 1.395(4) . ?
C63 C64 1.397(4) . ?
C64 C65 1.398(6) . ?
C65 C66 1.373(5) . ?
C66 C67 1.374(4) . ?
C68 C73 1.390(4) . ?
C68 C69 1.391(4) . ?
C69 C70 1.385(4) . ?
C70 C71 1.379(4) . ?
C71 C72 1.382(4) . ?
C72 C73 1.387(4) . ?
C74 C75 1.437(3) . ?
C74 C78 1.438(3) . ?
C75 C76 1.423(4) . ?
C76 C77 1.424(4) . ?
C77 C78 1.426(4) . ?
C79 C83 1.434(4) . ?
C79 C80 1.442(4) . ?
C79 P84 1.796(3) . ?
C80 C81 1.437(4) . ?
C81 C82 1.409(5) . ?
C82 C83 1.421(4) . ?
P84 C91 1.812(3) . ?
P84 C85 1.815(3) . ?
C85 C86 1.384(4) . ?
C85 C90 1.398(4) . ?
C86 C87 1.389(4) . ?
C87 C88 1.393(4) . ?
C88 C89 1.374(5) . ?
C89 C90 1.369(4) . ?
C91 C96 1.385(4) . ?
C91 C92 1.405(4) . ?
C92 C93 1.392(4) . ?
C93 C94 1.378(5) . ?
C94 C95 1.375(5) . ?
C95 C96 1.386(4) . ?
P10 F11 1.550(3) . ?
P10 F15 1.565(3) . ?
P10 F12 1.573(3) . ?
P10 F16 1.579(3) . ?
P10 F13 1.606(3) . ?
P10 F14 1.609(3) . ?
P20 F24 1.575(2) . ?
P20 F26 1.576(2) . ?
P20 F23 1.582(2) . ?
P20 F21 1.594(2) . ?
P20 F25 1.603(2) . ?
P20 F22 1.604(2) . ?
P20' F24' 1.563(11) . ?
P20' F23' 1.571(11) . ?
P20' F21' 1.579(11) . ?
P20' F25' 1.598(11) . ?
P20' F22' 1.598(11) . ?
P20' F26' 1.611(11) . ?
C100 Cl2 1.698(8) . ?
C100 Cl1 1.715(9) . ?
C101 Cl3 1.695(7) . ?
C101 Cl4 1.751(7) . ?
C102 Cl5 1.614(14) . ?
C102 Cl6 1.662(13) . ?
O110 C111 1.355(9) . ?
C111 C112 1.553(8) . ?
O115 C116 1.325(13) . ?
C116 C117 1.566(14) . ?
O120 C121 1.395(19) . ?
C122 C121 1.598(17) . ?
