#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305751.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_4305751
loop_
_publ_author_name
'Peili Teo'
'L. L. Koh'
'T. S. Andy Hor'
_publ_section_title
;
Oligo- and Polymeric PdII and PtII Using Pyridyl Carboxylate Spacers for
Topology Control
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6464
_journal_page_last               6474
_journal_paper_doi               10.1021/ic8007238
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42.5 H35.5 Cl4.5 F3 Fe N O6 P2 Pd S'
_chemical_formula_weight         1128.99
_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                 107.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1690(7)
_cell_length_b                   29.1810(17)
_cell_length_c                   12.3036(7)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.38
_cell_volume                     4860.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   'Sadabs, (Sherldrick 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0938P)²+16.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                5170
_reflns_number_total             8564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_02.cif
_cod_data_source_block           4148a_Complex_1b
_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_original_formula_sum        'C42.50 H35.50 Cl4.50 F3 Fe N O6 P2 Pd S'
_cod_database_code               4305751
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 0.1714(3) 0.10700(12) 0.8151(3) 0.0671(10) Uani 1 1 d . . .
Pd1 Pd 0.71789(5) 0.13878(2) 0.42558(6) 0.0262(2) Uani 1 1 d . . .
P1 P 0.73549(19) 0.07220(8) 0.3395(2) 0.0274(6) Uani 1 1 d . . .
P2 P 0.67698(19) 0.10833(8) 0.5770(2) 0.0291(6) Uani 1 1 d . . .
Fe1 Fe 0.78474(10) 0.00674(4) 0.57279(12) 0.0312(4) Uani 1 1 d . . .
N1 N 0.7398(6) 0.3218(2) 0.7918(6) 0.0290(18) Uani 1 1 d . . .
O1 O 0.6967(5) 0.20027(19) 0.5008(5) 0.0309(15) Uani 1 1 d . . .
O2 O 0.8589(5) 0.2143(2) 0.5458(6) 0.0433(18) Uani 1 1 d . . .
C1 C 0.7765(8) 0.2216(3) 0.5524(8) 0.034(2) Uani 1 1 d . . .
C2 C 0.8297(8) 0.3118(3) 0.7821(8) 0.034(2) Uani 1 1 d . . .
H2 H 0.8855 0.3263 0.8310 0.041 Uiso 1 1 calc R . .
C3 C 0.8421(8) 0.2813(3) 0.7029(8) 0.036(2) Uani 1 1 d . . .
H3 H 0.9057 0.2754 0.6971 0.043 Uiso 1 1 calc R . .
C4 C 0.7613(7) 0.2590(3) 0.6316(8) 0.030(2) Uani 1 1 d . . .
C5 C 0.6697(7) 0.2703(3) 0.6402(8) 0.034(2) Uani 1 1 d . . .
H5 H 0.6129 0.2569 0.5907 0.041 Uiso 1 1 calc R . .
C6 C 0.6607(8) 0.3014(3) 0.7210(8) 0.035(2) Uani 1 1 d . . .
H6 H 0.5975 0.3084 0.7266 0.042 Uiso 1 1 calc R . .
C7 C 0.8121(7) 0.0300(3) 0.4326(8) 0.029(2) Uani 1 1 d . . .
C8 C 0.8076(7) -0.0181(3) 0.4267(8) 0.029(2) Uani 1 1 d . . .
H8 H 0.7613 -0.0369 0.3674 0.034 Uiso 1 1 calc R . .
C9 C 0.8831(8) -0.0346(3) 0.5244(9) 0.039(3) Uani 1 1 d . . .
H9 H 0.8964 -0.0672 0.5456 0.047 Uiso 1 1 calc R . .
C10 C 0.9329(8) 0.0028(3) 0.5865(9) 0.041(3) Uani 1 1 d . . .
H10 H 0.9872 0.0009 0.6587 0.049 Uiso 1 1 calc R . .
C11 C 0.8906(6) 0.0433(3) 0.5333(8) 0.031(2) Uani 1 1 d . . .
H11 H 0.9114 0.0750 0.5581 0.037 Uiso 1 1 calc R . .
C12 C 0.6921(7) 0.0491(3) 0.6185(8) 0.032(2) Uani 1 1 d . . .
C13 C 0.7612(7) 0.0304(3) 0.7180(8) 0.034(2) Uani 1 1 d . . .
H13 H 0.8086 0.0479 0.7791 0.041 Uiso 1 1 calc R . .
C14 C 0.7493(8) -0.0175(4) 0.7128(9) 0.043(3) Uani 1 1 d . . .
H14 H 0.7888 -0.0397 0.7689 0.051 Uiso 1 1 calc R . .
C15 C 0.6754(8) -0.0289(3) 0.6117(9) 0.038(3) Uani 1 1 d . . .
H15 H 0.6539 -0.0604 0.5858 0.045 Uiso 1 1 calc R . .
C16 C 0.6376(7) 0.0113(3) 0.5538(9) 0.036(2) Uani 1 1 d . . .
H16 H 0.5842 0.0135 0.4809 0.044 Uiso 1 1 calc R . .
C1A C 0.7963(8) 0.0794(3) 0.2284(8) 0.033(2) Uani 1 1 d . . .
C2A C 0.7421(10) 0.0838(4) 0.1159(10) 0.051(3) Uani 1 1 d . . .
H2A H 0.6727 0.0830 0.0946 0.061 Uiso 1 1 calc R . .
C3A C 0.7916(12) 0.0894(5) 0.0334(11) 0.069(4) Uani 1 1 d . . .
H3A H 0.7554 0.0923 -0.0438 0.083 Uiso 1 1 calc R . .
C4A C 0.8918(13) 0.0906(4) 0.0651(14) 0.076(5) Uani 1 1 d . . .
H4A H 0.9248 0.0938 0.0095 0.092 Uiso 1 1 calc R . .
C5A C 0.9454(11) 0.0873(5) 0.1776(13) 0.071(4) Uani 1 1 d . . .
H5A H 1.0148 0.0887 0.1987 0.086 Uiso 1 1 calc R . .
C6A C 0.8978(9) 0.0818(4) 0.2604(10) 0.049(3) Uani 1 1 d . . .
H6A H 0.9344 0.0797 0.3375 0.059 Uiso 1 1 calc R . .
C1B C 0.6175(7) 0.0466(3) 0.2636(8) 0.032(2) Uani 1 1 d . . .
C2B C 0.6117(8) 0.0060(3) 0.2063(9) 0.041(3) Uani 1 1 d . . .
H2B H 0.6702 -0.0101 0.2105 0.049 Uiso 1 1 calc R . .
C3B C 0.5232(10) -0.0119(4) 0.1429(10) 0.059(3) Uani 1 1 d . . .
H3B H 0.5206 -0.0400 0.1048 0.071 Uiso 1 1 calc R . .
C4B C 0.4381(10) 0.0123(5) 0.1363(10) 0.062(4) Uani 1 1 d . . .
H4B H 0.3767 0.0007 0.0929 0.075 Uiso 1 1 calc R . .
C5B C 0.4425(9) 0.0531(5) 0.1929(11) 0.058(3) Uani 1 1 d . . .
H5B H 0.3841 0.0694 0.1876 0.069 Uiso 1 1 calc R . .
C6B C 0.5323(7) 0.0705(4) 0.2575(9) 0.040(3) Uani 1 1 d . . .
H6B H 0.5351 0.0983 0.2968 0.048 Uiso 1 1 calc R . .
C1C C 0.5474(7) 0.1194(3) 0.5643(9) 0.037(2) Uani 1 1 d . . .
C2C C 0.5035(8) 0.0964(4) 0.6355(9) 0.045(3) Uani 1 1 d . . .
H2C H 0.5386 0.0735 0.6849 0.054 Uiso 1 1 calc R . .
C3C C 0.4091(9) 0.1070(4) 0.6338(11) 0.055(3) Uani 1 1 d . . .
H3C H 0.3802 0.0917 0.6832 0.066 Uiso 1 1 calc R . .
C4C C 0.3563(8) 0.1395(4) 0.5616(12) 0.059(4) Uani 1 1 d . . .
H4C H 0.2914 0.1467 0.5608 0.071 Uiso 1 1 calc R . .
C5C C 0.3997(10) 0.1615(4) 0.4905(13) 0.065(4) Uani 1 1 d . . .
H5C H 0.3628 0.1836 0.4402 0.078 Uiso 1 1 calc R . .
C6C C 0.4949(8) 0.1526(3) 0.4890(10) 0.044(3) Uani 1 1 d . . .
H6C H 0.5232 0.1683 0.4395 0.053 Uiso 1 1 calc R . .
C1D C 0.7465(7) 0.1392(3) 0.7052(8) 0.031(2) Uani 1 1 d . . .
C2D C 0.6988(8) 0.1631(3) 0.7697(9) 0.038(2) Uani 1 1 d . . .
H2D H 0.6295 0.1624 0.7505 0.046 Uiso 1 1 calc R . .
C3D C 0.7519(9) 0.1878(4) 0.8617(9) 0.047(3) Uani 1 1 d . . .
H3D H 0.7187 0.2042 0.9052 0.056 Uiso 1 1 calc R . .
C4D C 0.8533(9) 0.1889(3) 0.8914(9) 0.049(3) Uani 1 1 d . . .
H4D H 0.8890 0.2063 0.9546 0.059 Uiso 1 1 calc R . .
C5D C 0.9028(8) 0.1647(4) 0.8286(9) 0.043(3) Uani 1 1 d . . .
H5D H 0.9721 0.1652 0.8486 0.052 Uiso 1 1 calc R . .
C6D C 0.8486(9) 0.1401(4) 0.7365(9) 0.051(3) Uani 1 1 d . . .
H6D H 0.8817 0.1234 0.6935 0.061 Uiso 1 1 calc R . .
O3 O 0.2652(7) 0.0949(4) 0.8068(11) 0.100(4) Uani 1 1 d . . .
O4 O 0.0895(9) 0.1019(4) 0.7149(10) 0.122(4) Uani 1 1 d . . .
O5 O 0.1682(9) 0.1473(4) 0.8778(12) 0.116(4) Uani 1 1 d . . .
C17 C 0.1437(14) 0.0631(6) 0.9005(17) 0.091(5) Uani 1 1 d . . .
F1 F 0.1467(8) 0.0225(3) 0.8526(11) 0.127(4) Uani 1 1 d . . .
F2 F 0.0573(9) 0.0657(4) 0.9128(14) 0.178(6) Uani 1 1 d . . .
F3 F 0.2089(11) 0.0595(6) 1.0001(10) 0.194(7) Uani 1 1 d . . .
O1S O -0.0068(10) 0.3520(4) 0.0179(10) 0.094(3) Uani 1 1 d D . .
H1SA H -0.045(10) 0.330(4) 0.035(14) 0.12(7) Uiso 1 1 d D . .
H1SB H 0.056(4) 0.355(5) 0.061(11) 0.09(5) Uiso 1 1 d D . .
C1S C 0.4218(14) 0.1782(6) 0.9075(18) 0.124(7) Uani 1 1 d . . .
H1S H 0.3620 0.1627 0.8592 0.149 Uiso 1 1 calc R . .
Cl1A Cl 0.4620(6) 0.2193(2) 0.8289(7) 0.180(3) Uani 1 1 d . . .
Cl1B Cl 0.3939(4) 0.2074(2) 1.0234(6) 0.158(3) Uani 1 1 d . . .
Cl1C Cl 0.5148(5) 0.13928(17) 0.9573(5) 0.152(3) Uani 1 1 d . . .
C2X C 0.173(3) 0.2065(11) 0.228(3) 0.200 Uiso 0.25 1 d PD A 1
H2XA H 0.2422 0.1959 0.2548 0.240 Uiso 0.25 1 calc PR A 1
Cl2A Cl 0.106(3) 0.1717(10) 0.114(2) 0.197(15) Uani 0.25 1 d PDU A 1
Cl2B Cl 0.1185(13) 0.2031(11) 0.3403(17) 0.182(11) Uani 0.25 1 d PDU A 1
Cl2C Cl 0.169(3) 0.2632(10) 0.178(3) 0.30(2) Uani 0.25 1 d PDU A 1
C2Y C 0.1979(19) 0.1969(9) 0.121(3) 0.200 Uiso 0.25 1 d PD B 2
H2YA H 0.2096 0.1922 0.0467 0.240 Uiso 0.25 1 calc PR B 2
Cl2D Cl 0.0726(13) 0.2042(10) 0.105(2) 0.156(10) Uani 0.25 1 d PDU B 2
Cl2E Cl 0.2606(17) 0.2464(8) 0.189(2) 0.154(9) Uani 0.25 1 d PDU B 2
Cl2F Cl 0.242(2) 0.1498(7) 0.212(2) 0.180(11) Uani 0.25 1 d PDU B 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'
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'
F F 0.0171 0.0103 '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
O3 S1 O5 115.5(7) . . ?
O3 S1 O4 117.0(8) . . ?
O5 S1 O4 114.1(8) . . ?
O3 S1 C17 103.9(8) . . ?
O5 S1 C17 103.3(9) . . ?
O4 S1 C17 99.8(9) . . ?
O1 Pd1 N1 87.1(3) . 4_565 ?
O1 Pd1 P1 178.0(2) . . ?
N1 Pd1 P1 92.4(2) 4_565 . ?
O1 Pd1 P2 82.44(18) . . ?
N1 Pd1 P2 168.6(2) 4_565 . ?
P1 Pd1 P2 97.89(9) . . ?
C7 P1 C1B 109.6(4) . . ?
C7 P1 C1A 103.0(4) . . ?
C1B P1 C1A 103.2(5) . . ?
C7 P1 Pd1 114.6(3) . . ?
C1B P1 Pd1 112.4(3) . . ?
C1A P1 Pd1 113.1(3) . . ?
C12 P2 C1C 103.1(4) . . ?
C12 P2 C1D 103.9(4) . . ?
C1C P2 C1D 105.0(4) . . ?
C12 P2 Pd1 124.6(3) . . ?
C1C P2 Pd1 110.6(4) . . ?
C1D P2 Pd1 108.0(3) . . ?
C7 Fe1 C12 110.1(4) . . ?
C7 Fe1 C11 42.5(4) . . ?
C12 Fe1 C11 109.7(4) . . ?
C7 Fe1 C13 140.2(4) . . ?
C12 Fe1 C13 41.6(4) . . ?
C11 Fe1 C13 111.0(4) . . ?
C7 Fe1 C16 109.4(4) . . ?
C12 Fe1 C16 41.9(4) . . ?
C11 Fe1 C16 138.5(4) . . ?
C13 Fe1 C16 69.5(4) . . ?
C7 Fe1 C15 137.1(4) . . ?
C12 Fe1 C15 69.0(4) . . ?
C11 Fe1 C15 178.6(4) . . ?
C13 Fe1 C15 68.5(4) . . ?
C16 Fe1 C15 40.1(4) . . ?
C7 Fe1 C8 40.7(3) . . ?
C12 Fe1 C8 138.7(4) . . ?
C11 Fe1 C8 69.8(4) . . ?
C13 Fe1 C8 179.1(4) . . ?
C16 Fe1 C8 110.1(4) . . ?
C15 Fe1 C8 110.7(4) . . ?
C7 Fe1 C14 177.2(4) . . ?
C12 Fe1 C14 68.6(4) . . ?
C11 Fe1 C14 140.2(4) . . ?
C13 Fe1 C14 40.3(4) . . ?
C16 Fe1 C14 67.9(4) . . ?
C15 Fe1 C14 40.2(4) . . ?
C8 Fe1 C14 138.8(4) . . ?
C7 Fe1 C9 68.2(4) . . ?
C12 Fe1 C9 177.7(4) . . ?
C11 Fe1 C9 68.0(4) . . ?
C13 Fe1 C9 138.9(4) . . ?
C16 Fe1 C9 139.8(4) . . ?
C15 Fe1 C9 113.3(4) . . ?
C8 Fe1 C9 40.9(4) . . ?
C14 Fe1 C9 113.2(4) . . ?
C7 Fe1 C10 68.7(4) . . ?
C12 Fe1 C10 138.5(4) . . ?
C11 Fe1 C10 40.1(4) . . ?
C13 Fe1 C10 112.0(4) . . ?
C16 Fe1 C10 178.1(4) . . ?
C15 Fe1 C10 141.3(4) . . ?
C8 Fe1 C10 68.4(4) . . ?
C14 Fe1 C10 114.0(4) . . ?
C9 Fe1 C10 39.7(4) . . ?
C6 N1 C2 118.7(8) . . ?
C6 N1 Pd1 117.6(6) . 4_566 ?
C2 N1 Pd1 123.3(6) . 4_566 ?
C1 O1 Pd1 114.6(6) . . ?
O2 C1 O1 127.4(9) . . ?
O2 C1 C4 119.3(9) . . ?
O1 C1 C4 113.3(9) . . ?
N1 C2 C3 121.7(9) . . ?
C2 C3 C4 120.1(10) . . ?
C5 C4 C3 117.6(9) . . ?
C5 C4 C1 122.5(9) . . ?
C3 C4 C1 119.8(9) . . ?
C4 C5 C6 120.3(9) . . ?
N1 C6 C5 121.6(9) . . ?
C8 C7 C11 108.8(8) . . ?
C8 C7 P1 129.6(8) . . ?
C11 C7 P1 121.6(7) . . ?
C8 C7 Fe1 71.7(5) . . ?
C11 C7 Fe1 69.4(5) . . ?
P1 C7 Fe1 123.1(5) . . ?
C7 C8 C9 106.2(9) . . ?
C7 C8 Fe1 67.6(5) . . ?
C9 C8 Fe1 69.9(5) . . ?
C10 C9 C8 109.2(9) . . ?
C10 C9 Fe1 70.2(6) . . ?
C8 C9 Fe1 69.3(5) . . ?
C11 C10 C9 109.0(9) . . ?
C11 C10 Fe1 68.2(5) . . ?
C9 C10 Fe1 70.1(6) . . ?
C10 C11 C7 106.8(9) . . ?
C10 C11 Fe1 71.7(6) . . ?
C7 C11 Fe1 68.1(5) . . ?
C13 C12 C16 107.5(8) . . ?
C13 C12 P2 127.1(7) . . ?
C16 C12 P2 125.3(7) . . ?
C13 C12 Fe1 70.4(5) . . ?
C16 C12 Fe1 70.2(5) . . ?
P2 C12 Fe1 123.2(5) . . ?
C14 C13 C12 107.3(9) . . ?
C14 C13 Fe1 70.8(6) . . ?
C12 C13 Fe1 68.0(5) . . ?
C13 C14 C15 108.8(9) . . ?
C13 C14 Fe1 68.9(6) . . ?
C15 C14 Fe1 69.1(6) . . ?
C16 C15 C14 109.0(9) . . ?
C16 C15 Fe1 69.8(6) . . ?
C14 C15 Fe1 70.6(6) . . ?
C15 C16 C12 107.3(9) . . ?
C15 C16 Fe1 70.1(6) . . ?
C12 C16 Fe1 67.9(5) . . ?
C2A C1A C6A 120.6(10) . . ?
C2A C1A P1 121.1(8) . . ?
C6A C1A P1 118.3(8) . . ?
C1A C2A C3A 119.3(12) . . ?
C4A C3A C2A 119.9(13) . . ?
C3A C4A C5A 120.6(13) . . ?
C4A C5A C6A 120.3(13) . . ?
C1A C6A C5A 119.3(12) . . ?
C2B C1B C6B 119.5(9) . . ?
C2B C1B P1 121.8(8) . . ?
C6B C1B P1 118.6(7) . . ?
C3B C2B C1B 121.9(11) . . ?
C2B C3B C4B 118.5(12) . . ?
C5B C4B C3B 120.4(12) . . ?
C4B C5B C6B 120.5(12) . . ?
C1B C6B C5B 119.3(10) . . ?
C2C C1C C6C 120.4(10) . . ?
C2C C1C P2 119.2(8) . . ?
C6C C1C P2 120.3(8) . . ?
C3C C2C C1C 119.9(11) . . ?
C4C C3C C2C 121.0(12) . . ?
C3C C4C C5C 118.6(11) . . ?
C4C C5C C6C 123.2(12) . . ?
C5C C6C C1C 116.9(11) . . ?
C2D C1D C6D 118.7(9) . . ?
C2D C1D P2 121.1(8) . . ?
C6D C1D P2 120.1(7) . . ?
C3D C2D C1D 120.2(10) . . ?
C2D C3D C4D 120.7(10) . . ?
C3D C4D C5D 120.1(10) . . ?
C6D C5D C4D 118.5(11) . . ?
C5D C6D C1D 121.7(10) . . ?
F2 C17 F3 109.3(17) . . ?
F2 C17 F1 105.1(16) . . ?
F3 C17 F1 103.8(15) . . ?
F2 C17 S1 114.5(13) . . ?
F3 C17 S1 113.3(15) . . ?
F1 C17 S1 109.9(13) . . ?
Cl1C C1S Cl1A 108.2(13) . . ?
Cl1C C1S Cl1B 110.9(12) . . ?
Cl1A C1S Cl1B 107.3(9) . . ?
Cl2A C2X Cl2C 108.3(15) . . ?
Cl2A C2X Cl2B 109.5(15) . . ?
Cl2C C2X Cl2B 110.5(16) . . ?
Cl2D C2Y Cl2F 109.1(17) . . ?
Cl2D C2Y Cl2E 107.9(16) . . ?
Cl2F C2Y Cl2E 107.6(16) . . ?
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 O3 1.409(10) . ?
S1 O5 1.415(10) . ?
S1 O4 1.429(11) . ?
S1 C17 1.773(18) . ?
Pd1 O1 2.081(6) . ?
Pd1 N1 2.105(7) 4_565 ?
Pd1 P1 2.262(2) . ?
Pd1 P2 2.288(3) . ?
P1 C7 1.808(9) . ?
P1 C1B 1.818(10) . ?
P1 C1A 1.830(10) . ?
P2 C12 1.797(9) . ?
P2 C1C 1.825(10) . ?
P2 C1D 1.831(10) . ?
Fe1 C7 1.996(9) . ?
Fe1 C12 2.001(9) . ?
Fe1 C11 2.014(9) . ?
Fe1 C13 2.032(9) . ?
Fe1 C16 2.033(10) . ?
Fe1 C15 2.037(10) . ?
Fe1 C8 2.051(10) . ?
Fe1 C14 2.057(10) . ?
Fe1 C9 2.059(9) . ?
Fe1 C10 2.059(11) . ?
N1 C6 1.339(12) . ?
N1 C2 1.346(12) . ?
N1 Pd1 2.105(7) 4_566 ?
O1 C1 1.282(11) . ?
O2 C1 1.213(11) . ?
C1 C4 1.521(13) . ?
C2 C3 1.370(13) . ?
C3 C4 1.382(13) . ?
C4 C5 1.373(13) . ?
C5 C6 1.379(13) . ?
C7 C8 1.407(12) . ?
C7 C11 1.452(13) . ?
C8 C9 1.435(13) . ?
C9 C10 1.399(14) . ?
C10 C11 1.398(13) . ?
C12 C13 1.431(13) . ?
C12 C16 1.442(13) . ?
C13 C14 1.408(14) . ?
C14 C15 1.409(14) . ?
C15 C16 1.396(14) . ?
C1A C2A 1.376(15) . ?
C1A C6A 1.376(14) . ?
C2A C3A 1.404(16) . ?
C3A C4A 1.357(19) . ?
C4A C5A 1.37(2) . ?
C5A C6A 1.387(16) . ?
C1B C2B 1.369(13) . ?
C1B C6B 1.377(13) . ?
C2B C3B 1.369(15) . ?
C3B C4B 1.378(17) . ?
C4B C5B 1.373(17) . ?
C5B C6B 1.382(15) . ?
C1C C2C 1.388(14) . ?
C1C C6C 1.396(14) . ?
C2C C3C 1.367(15) . ?
C3C C4C 1.363(17) . ?
C4C C5C 1.369(18) . ?
C5C C6C 1.379(15) . ?
C1D C2D 1.374(13) . ?
C1D C6D 1.383(14) . ?
C2D C3D 1.365(14) . ?
C3D C4D 1.375(15) . ?
C4D C5D 1.381(15) . ?
C5D C6D 1.370(14) . ?
C17 F2 1.280(17) . ?
C17 F3 1.30(2) . ?
C17 F1 1.330(18) . ?
C1S Cl1C 1.711(18) . ?
C1S Cl1A 1.74(2) . ?
C1S Cl1B 1.80(2) . ?
C2X Cl2A 1.76(2) . ?
C2X Cl2C 1.76(2) . ?
C2X Cl2B 1.77(2) . ?
C2Y Cl2D 1.74(2) . ?
C2Y Cl2F 1.77(2) . ?
C2Y Cl2E 1.77(2) . ?
