#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305473.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_4305473
loop_
_publ_author_name
'Eva M. Barranco'
'Olga Crespo'
'M. Concepción Gimeno'
'Peter G. Jones'
'Antonio Laguna'
_publ_section_title
;
Unprecedented Formation of Novel Phosphonodithioate Ligands from
Diferrocenyldithiadiphosphetane Disulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6913
_journal_page_last               6918
_journal_paper_doi               10.1021/ic800470e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H40 Cl4 Fe4 O2 P4 Pd2 S8'
_chemical_formula_weight         1535.10
_chemical_name_systematic
; 
 ? 
;
_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                90.524(10)
_cell_angle_beta                 112.805(10)
_cell_angle_gamma                114.811(10)
_cell_formula_units_Z            2
_cell_length_a                   13.134(2)
_cell_length_b                   14.750(2)
_cell_length_c                   16.594(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     2632.6(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω-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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    rigid
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9077
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                5024
_reflns_number_total             9077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800470e-file002.cif
_cod_data_source_block           ebahope1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2632.7(8)
_cod_database_code               4305473
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 0.38557(5) 0.12011(4) 0.30785(3) 0.01903(13) Uani 1 1 d . . .
Pd2 Pd 0.53708(5) 0.37549(4) 0.35662(3) 0.01853(13) Uani 1 1 d . . .
Fe1 Fe 0.24239(8) 0.05357(7) -0.08270(6) 0.0191(2) Uani 1 1 d . . .
Fe3 Fe 0.80316(8) 0.23154(7) 0.68731(6) 0.0206(2) Uani 1 1 d . . .
Fe2 Fe 0.73201(8) 0.43170(7) 0.07754(6) 0.0193(2) Uani 1 1 d . . .
Fe4 Fe 0.08241(8) 0.27335(7) 0.44293(6) 0.0255(2) Uani 1 1 d . . .
S1 S 0.25701(15) 0.10395(13) 0.15765(11) 0.0230(4) Uani 1 1 d . . .
S2 S 0.51398(15) 0.10095(13) 0.24909(11) 0.0218(4) Uani 1 1 d . . .
O1 O 0.4794(3) 0.2426(3) 0.1245(2) 0.0176(10) Uani 1 1 d U . .
S3 S 0.42486(15) 0.38559(13) 0.21027(11) 0.0226(4) Uani 1 1 d . . .
S4 S 0.68185(15) 0.38211(13) 0.30328(11) 0.0231(4) Uani 1 1 d . . .
S5 S 0.67468(15) 0.38045(13) 0.50087(11) 0.0240(4) Uani 1 1 d . . .
S6 S 0.51822(16) 0.11685(13) 0.44971(11) 0.0255(4) Uani 1 1 d . . .
O2 O 0.4456(3) 0.2524(3) 0.5212(2) 0.0163(10) Uani 1 1 d U . .
S7 S 0.38921(16) 0.38605(13) 0.39797(12) 0.0246(4) Uani 1 1 d . . .
S8 S 0.23536(15) 0.12283(13) 0.34973(11) 0.0258(4) Uani 1 1 d . . .
P1 P 0.40714(15) 0.12814(12) 0.13836(11) 0.0177(4) Uani 1 1 d U . .
P2 P 0.54569(15) 0.35761(12) 0.18292(11) 0.0174(4) Uani 1 1 d U . .
P3 P 0.56975(15) 0.24899(12) 0.52478(11) 0.0175(4) Uani 1 1 d U . .
P4 P 0.32928(15) 0.25487(13) 0.43874(11) 0.0186(4) Uani 1 1 d U . .
C11 C 0.3721(6) 0.0578(5) 0.0360(4) 0.0214(15) Uani 1 1 d U . .
C12 C 0.2762(6) -0.0441(5) -0.0029(4) 0.0274(16) Uani 1 1 d U . .
H12 H 0.2236 -0.0863 0.0222 0.033 Uiso 1 1 calc R . .
C13 C 0.2741(6) -0.0704(5) -0.0857(4) 0.0315(17) Uani 1 1 d U . .
H13 H 0.2186 -0.1341 -0.1264 0.038 Uiso 1 1 calc R . .
C14 C 0.3661(6) 0.0117(5) -0.0984(4) 0.0289(16) Uani 1 1 d U . .
H14 H 0.3854 0.0130 -0.1481 0.035 Uiso 1 1 calc R . .
C15 C 0.4257(5) 0.0926(5) -0.0239(4) 0.0200(14) Uani 1 1 d U . .
H15 H 0.4904 0.1587 -0.0156 0.024 Uiso 1 1 calc R . .
C16 C 0.1834(6) 0.1580(5) -0.0683(5) 0.0305(17) Uani 1 1 d U . .
H16 H 0.2197 0.2080 -0.0157 0.037 Uiso 1 1 calc R . .
C17 C 0.0879(6) 0.0594(6) -0.0878(5) 0.0355(18) Uani 1 1 d U . .
H17 H 0.0467 0.0310 -0.0514 0.043 Uiso 1 1 calc R . .
C18 C 0.0630(6) 0.0094(5) -0.1699(5) 0.0358(18) Uani 1 1 d U . .
H18 H 0.0025 -0.0589 -0.1991 0.043 Uiso 1 1 calc R . .
C19 C 0.1439(6) 0.0787(5) -0.2021(4) 0.0338(17) Uani 1 1 d U . .
H19 H 0.1483 0.0654 -0.2565 0.041 Uiso 1 1 calc R . .
C20 C 0.2165(6) 0.1705(5) -0.1390(5) 0.0338(17) Uani 1 1 d U . .
H20 H 0.2780 0.2312 -0.1436 0.041 Uiso 1 1 calc R . .
C21 C 0.5944(5) 0.4262(5) 0.1070(4) 0.0182(14) Uani 1 1 d U . .
C22 C 0.6896(5) 0.5280(4) 0.1310(4) 0.0219(15) Uani 1 1 d U . .
H22 H 0.7369 0.5699 0.1893 0.026 Uiso 1 1 calc R . .
C23 C 0.7017(6) 0.5562(5) 0.0525(4) 0.0260(16) Uani 1 1 d U . .
H23 H 0.7591 0.6203 0.0489 0.031 Uiso 1 1 calc R . .
C24 C 0.6145(6) 0.4731(5) -0.0188(5) 0.0296(16) Uani 1 1 d U . .
H24 H 0.6026 0.4718 -0.0791 0.036 Uiso 1 1 calc R . .
C25 C 0.5470(5) 0.3915(5) 0.0132(4) 0.0186(14) Uani 1 1 d U . .
H25 H 0.4825 0.3261 -0.0211 0.022 Uiso 1 1 calc R . .
C26 C 0.8056(8) 0.3404(7) 0.1420(6) 0.052(2) Uani 1 1 d U . .
H26 H 0.7798 0.2991 0.1808 0.063 Uiso 1 1 calc R . .
C27 C 0.8968(8) 0.4431(8) 0.1664(6) 0.077(3) Uani 1 1 d U . .
H27 H 0.9445 0.4842 0.2250 0.092 Uiso 1 1 calc R . .
C28 C 0.9036(8) 0.4722(7) 0.0915(8) 0.079(3) Uani 1 1 d U . .
H28 H 0.9570 0.5387 0.0890 0.095 Uiso 1 1 calc R . .
C29 C 0.8241(8) 0.3938(7) 0.0197(6) 0.055(2) Uani 1 1 d U . .
H29 H 0.8143 0.3956 -0.0400 0.066 Uiso 1 1 calc R . .
C30 C 0.7600(6) 0.3109(5) 0.0492(5) 0.0392(19) Uani 1 1 d U . .
H30 H 0.6968 0.2459 0.0133 0.047 Uiso 1 1 calc R . .
C31 C 0.6440(5) 0.2438(4) 0.6379(4) 0.0170(14) Uani 1 1 d U . .
C32 C 0.7400(5) 0.3293(5) 0.7106(4) 0.0191(14) Uani 1 1 d U . .
H32 H 0.7719 0.3992 0.7069 0.023 Uiso 1 1 calc R . .
C33 C 0.7780(6) 0.2900(5) 0.7883(4) 0.0237(15) Uani 1 1 d U . .
H33 H 0.8392 0.3290 0.8462 0.028 Uiso 1 1 calc R . .
C34 C 0.7089(6) 0.1830(5) 0.7647(4) 0.0272(16) Uani 1 1 d U . .
H34 H 0.7174 0.1379 0.8045 0.033 Uiso 1 1 calc R . .
C35 C 0.6250(5) 0.1524(5) 0.6730(4) 0.0196(14) Uani 1 1 d U . .
H35 H 0.5673 0.0845 0.6408 0.024 Uiso 1 1 calc R . .
C36 C 0.8560(6) 0.2311(6) 0.5874(5) 0.0368(18) Uani 1 1 d U . .
H36 H 0.8147 0.2394 0.5288 0.044 Uiso 1 1 calc R . .
C37 C 0.9523(6) 0.3100(5) 0.6600(5) 0.0350(18) Uani 1 1 d U . .
H37 H 0.9884 0.3807 0.6592 0.042 Uiso 1 1 calc R . .
C38 C 0.9861(6) 0.2658(6) 0.7344(5) 0.043(2) Uani 1 1 d U . .
H38 H 1.0485 0.3015 0.7929 0.051 Uiso 1 1 calc R . .
C39 C 0.9111(7) 0.1597(6) 0.7070(5) 0.041(2) Uani 1 1 d U . .
H39 H 0.9141 0.1110 0.7437 0.049 Uiso 1 1 calc R . .
C40 C 0.8308(6) 0.1379(5) 0.6153(5) 0.0340(17) Uani 1 1 d U . .
H40 H 0.7707 0.0722 0.5793 0.041 Uiso 1 1 calc R . .
C41 C 0.2404(5) 0.2566(4) 0.4954(4) 0.0176(14) Uani 1 1 d U . .
C42 C 0.2571(6) 0.3469(5) 0.5442(4) 0.0293(16) Uani 1 1 d U . .
H42 H 0.3158 0.4151 0.5507 0.035 Uiso 1 1 calc R . .
C43 C 0.1690(6) 0.3145(6) 0.5811(4) 0.0355(18) Uani 1 1 d U . .
H43 H 0.1608 0.3575 0.6186 0.043 Uiso 1 1 calc R . .
C44 C 0.0961(6) 0.2081(6) 0.5524(4) 0.0333(17) Uani 1 1 d U . .
H44 H 0.0290 0.1676 0.5662 0.040 Uiso 1 1 calc R . .
C45 C 0.1387(6) 0.1711(5) 0.5001(4) 0.0278(16) Uani 1 1 d U . .
H45 H 0.1059 0.1019 0.4729 0.033 Uiso 1 1 calc R . .
C46 C 0.0357(7) 0.2715(6) 0.3114(5) 0.043(2) Uani 1 1 d U . .
H46 H 0.0761 0.2588 0.2792 0.052 Uiso 1 1 calc R . .
C47 C 0.0685(7) 0.3678(6) 0.3574(5) 0.057(2) Uani 1 1 d U . .
H47 H 0.1350 0.4312 0.3623 0.068 Uiso 1 1 calc R . .
C48 C -0.0153(9) 0.3524(7) 0.3944(6) 0.069(3) Uani 1 1 d U . .
H48 H -0.0162 0.4038 0.4286 0.083 Uiso 1 1 calc R . .
C49 C -0.0979(7) 0.2480(8) 0.3724(5) 0.059(2) Uani 1 1 d U . .
H49 H -0.1640 0.2164 0.3893 0.070 Uiso 1 1 calc R . .
C50 C -0.0663(7) 0.1983(6) 0.3213(5) 0.047(2) Uani 1 1 d U . .
H50 H -0.1070 0.1271 0.2975 0.057 Uiso 1 1 calc R . .
C98 C 0.6086(7) 0.7935(6) 0.3021(5) 0.053(2) Uani 1 1 d . . .
H98A H 0.6753 0.7735 0.3136 0.064 Uiso 1 1 calc R . .
H98B H 0.5638 0.7596 0.3380 0.064 Uiso 1 1 calc R . .
C99 C 0.0750(7) 0.3034(7) 0.1110(5) 0.066(3) Uani 1 1 d . . .
H99A H 0.0061 0.2846 0.1287 0.079 Uiso 1 1 calc R . .
H99B H 0.1243 0.2684 0.1421 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.6763(2) 0.92703(18) 0.33706(15) 0.0605(6) Uani 1 1 d . . .
Cl2 Cl 0.50491(19) 0.75066(19) 0.18858(13) 0.0624(7) Uani 1 1 d . . .
Cl3 Cl 0.16895(19) 0.43445(18) 0.14435(14) 0.0587(6) Uani 1 1 d . . .
Cl4 Cl 0.0121(2) 0.26083(18) -0.00628(16) 0.0640(7) Uani 1 1 d . . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
S6 Pd1 S8 95.67(7) . . ?
S6 Pd1 S1 171.45(7) . . ?
S8 Pd1 S1 90.29(6) . . ?
S6 Pd1 S2 89.77(6) . . ?
S8 Pd1 S2 172.38(6) . . ?
S1 Pd1 S2 83.76(6) . . ?
S6 Pd1 P1 131.85(6) . . ?
S8 Pd1 P1 132.42(6) . . ?
S1 Pd1 P1 42.86(5) . . ?
S2 Pd1 P1 42.69(5) . . ?
S3 Pd2 S5 171.96(7) . . ?
S3 Pd2 S7 89.96(6) . . ?
S5 Pd2 S7 96.18(7) . . ?
S3 Pd2 S4 83.87(6) . . ?
S5 Pd2 S4 89.52(6) . . ?
S7 Pd2 S4 171.97(6) . . ?
S3 Pd2 P2 42.61(5) . . ?
S5 Pd2 P2 131.62(6) . . ?
S7 Pd2 P2 132.18(6) . . ?
S4 Pd2 P2 42.55(5) . . ?
C15 Fe1 C11 40.9(2) . . ?
C15 Fe1 C18 165.8(3) . . ?
C11 Fe1 C18 151.5(3) . . ?
C15 Fe1 C12 68.9(3) . . ?
C11 Fe1 C12 41.0(2) . . ?
C18 Fe1 C12 117.1(3) . . ?
C15 Fe1 C17 153.1(3) . . ?
C11 Fe1 C17 119.4(3) . . ?
C18 Fe1 C17 40.1(2) . . ?
C12 Fe1 C17 108.6(3) . . ?
C15 Fe1 C19 128.2(3) . . ?
C11 Fe1 C19 167.0(3) . . ?
C18 Fe1 C19 40.6(2) . . ?
C12 Fe1 C19 150.3(3) . . ?
C17 Fe1 C19 67.5(3) . . ?
C15 Fe1 C16 119.9(3) . . ?
C11 Fe1 C16 110.2(3) . . ?
C18 Fe1 C16 67.4(3) . . ?
C12 Fe1 C16 129.8(3) . . ?
C17 Fe1 C16 39.9(2) . . ?
C19 Fe1 C16 67.3(3) . . ?
C15 Fe1 C13 67.9(3) . . ?
C11 Fe1 C13 68.1(2) . . ?
C18 Fe1 C13 107.5(3) . . ?
C12 Fe1 C13 40.5(2) . . ?
C17 Fe1 C13 128.6(3) . . ?
C19 Fe1 C13 117.3(3) . . ?
C16 Fe1 C13 167.0(3) . . ?
C15 Fe1 C20 109.8(3) . . ?
C11 Fe1 C20 130.2(3) . . ?
C18 Fe1 C20 67.3(3) . . ?
C12 Fe1 C20 167.9(3) . . ?
C17 Fe1 C20 66.7(3) . . ?
C19 Fe1 C20 39.9(2) . . ?
C16 Fe1 C20 39.6(2) . . ?
C13 Fe1 C20 151.1(3) . . ?
C15 Fe1 C14 40.6(2) . . ?
C11 Fe1 C14 68.1(2) . . ?
C18 Fe1 C14 127.5(3) . . ?
C12 Fe1 C14 67.9(3) . . ?
C17 Fe1 C14 165.3(3) . . ?
C19 Fe1 C14 107.9(3) . . ?
C16 Fe1 C14 152.8(3) . . ?
C13 Fe1 C14 39.7(2) . . ?
C20 Fe1 C14 119.4(3) . . ?
C31 Fe3 C36 108.1(3) . . ?
C31 Fe3 C39 156.1(3) . . ?
C36 Fe3 C39 67.7(3) . . ?
C31 Fe3 C32 41.8(2) . . ?
C36 Fe3 C32 123.1(3) . . ?
C39 Fe3 C32 160.4(3) . . ?
C31 Fe3 C38 162.1(3) . . ?
C36 Fe3 C38 67.8(3) . . ?
C39 Fe3 C38 40.3(3) . . ?
C32 Fe3 C38 124.6(3) . . ?
C31 Fe3 C35 41.5(2) . . ?
C36 Fe3 C35 124.5(3) . . ?
C39 Fe3 C35 120.0(3) . . ?
C32 Fe3 C35 69.5(2) . . ?
C38 Fe3 C35 155.4(3) . . ?
C31 Fe3 C37 125.3(3) . . ?
C36 Fe3 C37 40.2(3) . . ?
C39 Fe3 C37 67.7(3) . . ?
C32 Fe3 C37 108.9(3) . . ?
C38 Fe3 C37 40.3(3) . . ?
C35 Fe3 C37 161.9(3) . . ?
C31 Fe3 C40 121.1(3) . . ?
C36 Fe3 C40 40.2(2) . . ?
C39 Fe3 C40 40.4(3) . . ?
C32 Fe3 C40 158.0(3) . . ?
C38 Fe3 C40 67.9(3) . . ?
C35 Fe3 C40 106.6(3) . . ?
C37 Fe3 C40 67.7(3) . . ?
C31 Fe3 C34 68.6(2) . . ?
C36 Fe3 C34 160.8(3) . . ?
C39 Fe3 C34 107.2(3) . . ?
C32 Fe3 C34 67.9(2) . . ?
C38 Fe3 C34 121.2(3) . . ?
C35 Fe3 C34 40.5(2) . . ?
C37 Fe3 C34 156.9(3) . . ?
C40 Fe3 C34 124.0(3) . . ?
C31 Fe3 C33 68.8(2) . . ?
C36 Fe3 C33 158.3(3) . . ?
C39 Fe3 C33 124.0(3) . . ?
C32 Fe3 C33 40.3(2) . . ?
C38 Fe3 C33 108.2(3) . . ?
C35 Fe3 C33 68.3(2) . . ?
C37 Fe3 C33 122.9(3) . . ?
C40 Fe3 C33 160.1(3) . . ?
C34 Fe3 C33 39.9(2) . . ?
C28 Fe2 C21 159.0(4) . . ?
C28 Fe2 C27 39.1(3) . . ?
C21 Fe2 C27 125.6(4) . . ?
C28 Fe2 C22 121.9(3) . . ?
C21 Fe2 C22 40.9(2) . . ?
C27 Fe2 C22 109.2(3) . . ?
C28 Fe2 C29 39.4(3) . . ?
C21 Fe2 C29 161.1(3) . . ?
C27 Fe2 C29 66.4(4) . . ?
C22 Fe2 C29 155.6(3) . . ?
C28 Fe2 C25 157.6(4) . . ?
C21 Fe2 C25 41.2(2) . . ?
C27 Fe2 C25 161.9(4) . . ?
C22 Fe2 C25 68.9(2) . . ?
C29 Fe2 C25 123.0(3) . . ?
C28 Fe2 C30 66.4(3) . . ?
C21 Fe2 C30 126.8(3) . . ?
C27 Fe2 C30 67.3(3) . . ?
C22 Fe2 C30 163.4(3) . . ?
C29 Fe2 C30 39.5(3) . . ?
C25 Fe2 C30 109.1(3) . . ?
C28 Fe2 C23 106.2(3) . . ?
C21 Fe2 C23 68.4(2) . . ?
C27 Fe2 C23 122.8(3) . . ?
C22 Fe2 C23 40.7(2) . . ?
C29 Fe2 C23 119.7(3) . . ?
C25 Fe2 C23 68.2(2) . . ?
C30 Fe2 C23 155.3(3) . . ?
C28 Fe2 C24 121.5(4) . . ?
C21 Fe2 C24 68.2(2) . . ?
C27 Fe2 C24 156.9(4) . . ?
C22 Fe2 C24 67.9(3) . . ?
C29 Fe2 C24 106.3(3) . . ?
C25 Fe2 C24 40.4(2) . . ?
C30 Fe2 C24 122.0(3) . . ?
C23 Fe2 C24 39.9(2) . . ?
C28 Fe2 C26 66.5(4) . . ?
C21 Fe2 C26 111.7(3) . . ?
C27 Fe2 C26 40.4(3) . . ?
C22 Fe2 C26 126.7(3) . . ?
C29 Fe2 C26 66.7(3) . . ?
C25 Fe2 C26 125.4(3) . . ?
C30 Fe2 C26 40.1(3) . . ?
C23 Fe2 C26 160.9(3) . . ?
C24 Fe2 C26 159.1(3) . . ?
C47 Fe4 C46 41.1(3) . . ?
C47 Fe4 C48 40.5(3) . . ?
C46 Fe4 C48 67.9(3) . . ?
C47 Fe4 C45 154.5(3) . . ?
C46 Fe4 C45 119.7(3) . . ?
C48 Fe4 C45 163.5(4) . . ?
C47 Fe4 C42 106.7(3) . . ?
C46 Fe4 C42 126.3(3) . . ?
C48 Fe4 C42 119.4(3) . . ?
C45 Fe4 C42 69.4(3) . . ?
C47 Fe4 C41 119.3(3) . . ?
C46 Fe4 C41 107.6(3) . . ?
C48 Fe4 C41 154.2(3) . . ?
C45 Fe4 C41 41.2(2) . . ?
C42 Fe4 C41 41.4(2) . . ?
C47 Fe4 C44 163.4(3) . . ?
C46 Fe4 C44 154.4(3) . . ?
C48 Fe4 C44 126.8(3) . . ?
C45 Fe4 C44 40.4(2) . . ?
C42 Fe4 C44 68.4(3) . . ?
C41 Fe4 C44 68.3(2) . . ?
C47 Fe4 C50 68.2(3) . . ?
C46 Fe4 C50 40.1(3) . . ?
C48 Fe4 C50 67.4(3) . . ?
C45 Fe4 C50 108.2(3) . . ?
C42 Fe4 C50 163.9(3) . . ?
C41 Fe4 C50 126.5(3) . . ?
C44 Fe4 C50 120.7(3) . . ?
C47 Fe4 C49 67.9(3) . . ?
C46 Fe4 C49 67.2(3) . . ?
C48 Fe4 C49 40.1(3) . . ?
C45 Fe4 C49 126.5(3) . . ?
C42 Fe4 C49 154.2(3) . . ?
C41 Fe4 C49 163.7(3) . . ?
C44 Fe4 C49 109.1(3) . . ?
C50 Fe4 C49 39.7(3) . . ?
C47 Fe4 C43 126.3(3) . . ?
C46 Fe4 C43 164.2(3) . . ?
C48 Fe4 C43 108.7(3) . . ?
C45 Fe4 C43 68.0(3) . . ?
C42 Fe4 C43 40.6(2) . . ?
C41 Fe4 C43 68.2(2) . . ?
C44 Fe4 C43 40.0(2) . . ?
C50 Fe4 C43 154.6(3) . . ?
C49 Fe4 C43 120.9(3) . . ?
P1 S1 Pd1 84.34(8) . . ?
P1 S2 Pd1 84.28(8) . . ?
P1 O1 P2 135.5(3) . . ?
P2 S3 Pd2 84.78(8) . . ?
P2 S4 Pd2 84.53(8) . . ?
P3 S5 Pd2 100.68(8) . . ?
P3 S6 Pd1 103.68(8) . . ?
P4 O2 P3 130.8(2) . . ?
P4 S7 Pd2 100.98(8) . . ?
P4 S8 Pd1 102.86(8) . . ?
O1 P1 C11 99.0(3) . . ?
O1 P1 S2 111.35(16) . . ?
C11 P1 S2 116.1(2) . . ?
O1 P1 S1 113.71(17) . . ?
C11 P1 S1 113.9(2) . . ?
S2 P1 S1 103.28(10) . . ?
O1 P1 Pd1 114.46(15) . . ?
C11 P1 Pd1 146.5(2) . . ?
S2 P1 Pd1 53.03(6) . . ?
S1 P1 Pd1 52.80(6) . . ?
O1 P2 C21 98.5(3) . . ?
O1 P2 S4 113.92(16) . . ?
C21 P2 S4 115.1(2) . . ?
O1 P2 S3 111.07(17) . . ?
C21 P2 S3 115.0(2) . . ?
S4 P2 S3 103.70(10) . . ?
O1 P2 Pd2 116.65(15) . . ?
C21 P2 Pd2 144.9(2) . . ?
S4 P2 Pd2 52.92(6) . . ?
S3 P2 Pd2 52.61(6) . . ?
O2 P3 C31 101.4(2) . . ?
O2 P3 S6 108.67(16) . . ?
C31 P3 S6 107.7(2) . . ?
O2 P3 S5 108.66(16) . . ?
C31 P3 S5 109.5(2) . . ?
S6 P3 S5 119.34(11) . . ?
O2 P4 C41 99.4(2) . . ?
O2 P4 S7 109.17(17) . . ?
C41 P4 S7 109.5(2) . . ?
O2 P4 S8 108.91(16) . . ?
C41 P4 S8 108.8(2) . . ?
S7 P4 S8 119.27(11) . . ?
C15 C11 C12 108.0(6) . . ?
C15 C11 P1 127.4(5) . . ?
C12 C11 P1 124.4(5) . . ?
C15 C11 Fe1 69.5(3) . . ?
C12 C11 Fe1 69.9(4) . . ?
P1 C11 Fe1 123.0(3) . . ?
C13 C12 C11 106.9(6) . . ?
C13 C12 Fe1 70.0(4) . . ?
C11 C12 Fe1 69.0(3) . . ?
C14 C13 C12 109.4(6) . . ?
C14 C13 Fe1 71.0(4) . . ?
C12 C13 Fe1 69.5(4) . . ?
C13 C14 C15 107.7(6) . . ?
C13 C14 Fe1 69.3(4) . . ?
C15 C14 Fe1 68.1(3) . . ?
C11 C15 C14 108.0(6) . . ?
C11 C15 Fe1 69.6(3) . . ?
C14 C15 Fe1 71.3(4) . . ?
C20 C16 C17 108.2(6) . . ?
C20 C16 Fe1 70.9(4) . . ?
C17 C16 Fe1 69.8(4) . . ?
C18 C17 C16 108.4(7) . . ?
C18 C17 Fe1 69.8(4) . . ?
C16 C17 Fe1 70.2(4) . . ?
C17 C18 C19 107.7(6) . . ?
C17 C18 Fe1 70.2(4) . . ?
C19 C18 Fe1 70.1(4) . . ?
C20 C19 C18 107.3(7) . . ?
C20 C19 Fe1 70.8(4) . . ?
C18 C19 Fe1 69.3(4) . . ?
C16 C20 C19 108.4(7) . . ?
C16 C20 Fe1 69.5(4) . . ?
C19 C20 Fe1 69.3(4) . . ?
C22 C21 C25 108.2(6) . . ?
C22 C21 P2 124.3(5) . . ?
C25 C21 P2 127.5(5) . . ?
C22 C21 Fe2 70.1(3) . . ?
C25 C21 Fe2 70.2(3) . . ?
P2 C21 Fe2 125.6(3) . . ?
C21 C22 C23 107.7(6) . . ?
C21 C22 Fe2 69.0(3) . . ?
C23 C22 Fe2 70.2(4) . . ?
C24 C23 C22 108.1(6) . . ?
C24 C23 Fe2 70.1(4) . . ?
C22 C23 Fe2 69.1(3) . . ?
C23 C24 C25 109.2(6) . . ?
C23 C24 Fe2 70.0(4) . . ?
C25 C24 Fe2 69.4(3) . . ?
C24 C25 C21 106.8(6) . . ?
C24 C25 Fe2 70.2(4) . . ?
C21 C25 Fe2 68.6(3) . . ?
C30 C26 C27 106.7(8) . . ?
C30 C26 Fe2 69.9(4) . . ?
C27 C26 Fe2 68.8(4) . . ?
C28 C27 C26 107.2(8) . . ?
C28 C27 Fe2 69.0(5) . . ?
C26 C27 Fe2 70.8(5) . . ?
C27 C28 C29 111.0(9) . . ?
C27 C28 Fe2 71.9(6) . . ?
C29 C28 Fe2 72.3(5) . . ?
C28 C29 C30 107.5(8) . . ?
C28 C29 Fe2 68.3(5) . . ?
C30 C29 Fe2 70.7(4) . . ?
C29 C30 C26 107.5(7) . . ?
C29 C30 Fe2 69.8(4) . . ?
C26 C30 Fe2 70.0(4) . . ?
C35 C31 C32 107.5(5) . . ?
C35 C31 P3 125.7(4) . . ?
C32 C31 P3 126.7(5) . . ?
C35 C31 Fe3 70.2(3) . . ?
C32 C31 Fe3 69.9(3) . . ?
P3 C31 Fe3 122.3(3) . . ?
C33 C32 C31 107.8(5) . . ?
C33 C32 Fe3 71.3(4) . . ?
C31 C32 Fe3 68.3(3) . . ?
C34 C33 C32 107.9(5) . . ?
C34 C33 Fe3 69.1(4) . . ?
C32 C33 Fe3 68.5(3) . . ?
C33 C34 C35 110.0(6) . . ?
C33 C34 Fe3 71.0(4) . . ?
C35 C34 Fe3 69.4(3) . . ?
C34 C35 C31 106.8(5) . . ?
C34 C35 Fe3 70.1(4) . . ?
C31 C35 Fe3 68.4(3) . . ?
C40 C36 C37 108.7(7) . . ?
C40 C36 Fe3 70.5(4) . . ?
C37 C36 Fe3 70.3(4) . . ?
C36 C37 C38 107.7(7) . . ?
C36 C37 Fe3 69.4(4) . . ?
C38 C37 Fe3 69.6(4) . . ?
C39 C38 C37 107.9(7) . . ?
C39 C38 Fe3 69.8(4) . . ?
C37 C38 Fe3 70.1(4) . . ?
C38 C39 C40 108.2(7) . . ?
C38 C39 Fe3 69.9(4) . . ?
C40 C39 Fe3 70.2(4) . . ?
C36 C40 C39 107.4(7) . . ?
C36 C40 Fe3 69.3(4) . . ?
C39 C40 Fe3 69.4(4) . . ?
C45 C41 C42 107.7(5) . . ?
C45 C41 P4 127.1(5) . . ?
C42 C41 P4 125.2(5) . . ?
C45 C41 Fe4 69.3(3) . . ?
C42 C41 Fe4 69.3(3) . . ?
P4 C41 Fe4 125.9(3) . . ?
C43 C42 C41 107.1(6) . . ?
C43 C42 Fe4 71.0(4) . . ?
C41 C42 Fe4 69.3(3) . . ?
C44 C43 C42 108.3(6) . . ?
C44 C43 Fe4 69.0(4) . . ?
C42 C43 Fe4 68.4(4) . . ?
C43 C44 C45 109.2(6) . . ?
C43 C44 Fe4 71.0(4) . . ?
C45 C44 Fe4 69.4(4) . . ?
C44 C45 C41 107.6(6) . . ?
C44 C45 Fe4 70.2(4) . . ?
C41 C45 Fe4 69.6(3) . . ?
C50 C46 C47 108.2(8) . . ?
C50 C46 Fe4 71.0(4) . . ?
C47 C46 Fe4 69.0(4) . . ?
C48 C47 C46 107.2(8) . . ?
C48 C47 Fe4 70.6(5) . . ?
C46 C47 Fe4 69.9(4) . . ?
C47 C48 C49 108.3(8) . . ?
C47 C48 Fe4 68.9(4) . . ?
C49 C48 Fe4 70.8(4) . . ?
C50 C49 C48 108.3(8) . . ?
C50 C49 Fe4 70.0(4) . . ?
C48 C49 Fe4 69.1(4) . . ?
C49 C50 C46 108.0(8) . . ?
C49 C50 Fe4 70.3(4) . . ?
C46 C50 Fe4 68.9(4) . . ?
Cl2 C98 Cl1 112.7(4) . . ?
Cl3 C99 Cl4 112.3(4) . . ?
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 S6 2.3392(18) . ?
Pd1 S8 2.3465(18) . ?
Pd1 S1 2.3472(18) . ?
Pd1 S2 2.3547(18) . ?
Pd1 P1 2.9327(18) . ?
Pd2 S3 2.3471(18) . ?
Pd2 S5 2.3522(18) . ?
Pd2 S7 2.3564(18) . ?
Pd2 S4 2.3577(18) . ?
Pd2 P2 2.9419(18) . ?
Fe1 C15 2.021(6) . ?
Fe1 C11 2.023(6) . ?
Fe1 C18 2.031(6) . ?
Fe1 C12 2.036(6) . ?
Fe1 C17 2.036(6) . ?
Fe1 C19 2.041(6) . ?
Fe1 C16 2.041(6) . ?
Fe1 C13 2.043(6) . ?
Fe1 C20 2.059(6) . ?
Fe1 C14 2.064(6) . ?
Fe3 C31 2.017(6) . ?
Fe3 C36 2.032(7) . ?
Fe3 C39 2.037(7) . ?
Fe3 C32 2.039(6) . ?
Fe3 C38 2.038(7) . ?
Fe3 C35 2.041(6) . ?
Fe3 C37 2.044(6) . ?
Fe3 C40 2.047(6) . ?
Fe3 C34 2.050(6) . ?
Fe3 C33 2.075(6) . ?
Fe2 C28 1.989(8) . ?
Fe2 C21 2.019(6) . ?
Fe2 C27 2.025(8) . ?
Fe2 C22 2.034(6) . ?
Fe2 C29 2.039(7) . ?
Fe2 C25 2.040(6) . ?
Fe2 C30 2.050(6) . ?
Fe2 C23 2.049(6) . ?
Fe2 C24 2.051(6) . ?
Fe2 C26 2.051(7) . ?
Fe4 C47 2.009(7) . ?
Fe4 C46 2.022(7) . ?
Fe4 C48 2.031(7) . ?
Fe4 C45 2.035(6) . ?
Fe4 C42 2.038(6) . ?
Fe4 C41 2.039(6) . ?
Fe4 C44 2.046(6) . ?
Fe4 C50 2.050(7) . ?
Fe4 C49 2.053(7) . ?
Fe4 C43 2.072(7) . ?
S1 P1 2.005(2) . ?
S2 P1 1.998(2) . ?
O1 P1 1.623(4) . ?
O1 P2 1.629(4) . ?
S3 P2 2.000(2) . ?
S4 P2 1.998(2) . ?
S5 P3 2.003(2) . ?
S6 P3 2.001(2) . ?
O2 P4 1.623(4) . ?
O2 P3 1.631(4) . ?
S7 P4 1.995(2) . ?
S8 P4 2.004(2) . ?
P1 C11 1.770(6) . ?
P2 C21 1.767(6) . ?
P3 C31 1.768(6) . ?
P4 C41 1.768(6) . ?
C11 C15 1.413(8) . ?
C11 C12 1.423(8) . ?
C12 C13 1.411(8) . ?
C13 C14 1.396(8) . ?
C14 C15 1.417(8) . ?
C16 C20 1.389(9) . ?
C16 C17 1.393(9) . ?
C17 C18 1.393(9) . ?
C18 C19 1.414(9) . ?
C19 C20 1.399(9) . ?
C21 C22 1.416(8) . ?
C21 C25 1.428(8) . ?
C22 C23 1.419(8) . ?
C23 C24 1.399(8) . ?
C24 C25 1.414(8) . ?
C26 C30 1.405(10) . ?
C26 C27 1.408(11) . ?
C27 C28 1.342(12) . ?
C28 C29 1.358(11) . ?
C29 C30 1.383(9) . ?
C31 C35 1.437(8) . ?
C31 C32 1.447(7) . ?
C32 C33 1.416(8) . ?
C33 C34 1.407(8) . ?
C34 C35 1.416(8) . ?
C36 C40 1.401(9) . ?
C36 C37 1.402(9) . ?
C37 C38 1.407(9) . ?
C38 C39 1.405(9) . ?
C39 C40 1.411(9) . ?
C41 C45 1.432(8) . ?
C41 C42 1.440(8) . ?
C42 C43 1.426(8) . ?
C43 C44 1.407(9) . ?
C44 C45 1.410(8) . ?
C46 C50 1.395(10) . ?
C46 C47 1.414(10) . ?
C47 C48 1.398(11) . ?
C48 C49 1.401(11) . ?
C49 C50 1.394(10) . ?
C98 Cl2 1.752(7) . ?
C98 Cl1 1.766(8) . ?
C99 Cl3 1.736(8) . ?
C99 Cl4 1.777(8) . ?
