#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305761.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_4305761
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            'C49.5 H42.5 Cl2.5 F3 Fe N O5.5 P2 Pd S'
_chemical_formula_weight         1141.22
_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                99.443(9)
_cell_angle_beta                 91.434(10)
_cell_angle_gamma                98.230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.221(5)
_cell_length_b                   10.592(5)
_cell_length_c                   22.933(10)
_cell_measurement_reflns_used    1221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.25
_cell_volume                     2421(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.036
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1308
_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)+(0.1391P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                4420
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_12.cif
_cod_data_source_block           7355_complex_7b
_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 
;
_cod_original_cell_volume        2420.8(19)
_cod_original_formula_sum        'C49.50 H42.50 Cl2.50 F3 Fe N O5.50 P2 Pd S'
_cod_database_code               4305761
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 0.10366(10) 1.01537(12) 0.27045(5) 0.0334(4) Uani 1 1 d . . .
Cl1 Cl -0.0830(4) 1.0623(6) 0.3199(2) 0.0795(17) Uani 1 1 d . . .
Fe1 Fe 0.5138(2) 1.1741(2) 0.29264(10) 0.0479(7) Uani 1 1 d . . .
P1 P 0.2211(4) 1.1069(4) 0.35606(17) 0.0388(10) Uani 1 1 d . . .
P2 P 0.2727(4) 0.9653(4) 0.21338(17) 0.0369(9) Uani 1 1 d . . .
N1 N -0.0306(11) 0.9323(13) 0.2007(5) 0.042(3) Uani 1 1 d . . .
O1 O -0.6254(11) 0.5581(11) -0.1081(6) 0.062(3) Uani 1 1 d . . .
O2 O -0.7001(11) 0.7448(11) -0.0849(5) 0.056(3) Uani 1 1 d . . .
H2 H -0.7555 0.7111 -0.1114 0.084 Uiso 1 1 calc R . .
C1 C 0.3992(14) 1.1521(15) 0.3602(6) 0.037(4) Uani 1 1 d . . .
C2 C 0.4682(15) 1.2795(19) 0.3696(8) 0.062(5) Uani 1 1 d . . .
H2A H 0.4305 1.3604 0.3747 0.074 Uiso 1 1 calc R . .
C3 C 0.601(2) 1.266(3) 0.3724(9) 0.097(9) Uani 1 1 d . . .
H3 H 0.6734 1.3381 0.3772 0.116 Uiso 1 1 calc R . .
C4 C 0.617(2) 1.143(3) 0.3633(9) 0.091(9) Uani 1 1 d . . .
H4 H 0.7027 1.1118 0.3620 0.110 Uiso 1 1 calc R . .
C5 C 0.4929(17) 1.063(2) 0.3564(7) 0.060(5) Uani 1 1 d . . .
H5 H 0.4749 0.9686 0.3515 0.072 Uiso 1 1 calc R . .
C6 C 0.4188(13) 1.0837(17) 0.2186(6) 0.045(4) Uani 1 1 d . . .
C7 C 0.4201(15) 1.2215(15) 0.2231(7) 0.046(4) Uani 1 1 d . . .
H7 H 0.3429 1.2669 0.2240 0.055 Uiso 1 1 calc R . .
C8 C 0.5521(17) 1.2768(19) 0.2248(7) 0.059(5) Uani 1 1 d . . .
H8 H 0.5844 1.3698 0.2296 0.071 Uiso 1 1 calc R . .
C9 C 0.6327(15) 1.1785(15) 0.2230(7) 0.041(4) Uani 1 1 d . . .
H9 H 0.7297 1.1914 0.2253 0.050 Uiso 1 1 calc R . .
C10 C 0.5514(14) 1.0614(17) 0.2177(7) 0.046(4) Uani 1 1 d . . .
H10 H 0.5809 0.9767 0.2149 0.055 Uiso 1 1 calc R . .
C11 C -0.0819(13) 0.8102(14) 0.1894(7) 0.042(4) Uani 1 1 d . . .
H11 H -0.0492 0.7537 0.2110 0.051 Uiso 1 1 calc R . .
C12 C -0.1826(13) 0.7606(14) 0.1467(7) 0.038(4) Uani 1 1 d . . .
H12 H -0.2181 0.6734 0.1406 0.046 Uiso 1 1 calc R . .
C13 C -0.2299(12) 0.8449(14) 0.1128(6) 0.033(3) Uani 1 1 d . . .
C14 C -0.1746(12) 0.9697(13) 0.1258(6) 0.030(3) Uani 1 1 d . . .
H14 H -0.2046 1.0283 0.1045 0.036 Uiso 1 1 calc R . .
C15 C -0.0757(14) 1.0152(13) 0.1692(6) 0.035(3) Uani 1 1 d . . .
H15 H -0.0404 1.1025 0.1767 0.042 Uiso 1 1 calc R . .
C16 C -0.3327(13) 0.7949(14) 0.0651(6) 0.034(3) Uani 1 1 d . . .
C17 C -0.3305(15) 0.6757(14) 0.0276(7) 0.044(4) Uani 1 1 d . . .
H17 H -0.2684 0.6229 0.0343 0.053 Uiso 1 1 calc R . .
C18 C -0.4239(14) 0.6390(14) -0.0197(7) 0.041(4) Uani 1 1 d . . .
H18 H -0.4196 0.5635 -0.0463 0.049 Uiso 1 1 calc R . .
C19 C -0.5226(14) 0.7115(13) -0.0283(7) 0.039(4) Uani 1 1 d . . .
C20 C -0.5223(14) 0.8280(16) 0.0079(6) 0.044(4) Uani 1 1 d . . .
H20 H -0.5849 0.8797 0.0004 0.052 Uiso 1 1 calc R . .
C21 C -0.4303(14) 0.8716(15) 0.0560(7) 0.043(4) Uani 1 1 d . . .
H21 H -0.4339 0.9492 0.0812 0.052 Uiso 1 1 calc R . .
C22 C -0.6191(13) 0.6641(14) -0.0774(6) 0.034(3) Uani 1 1 d . . .
C1A C 0.1943(14) 1.0072(14) 0.4134(7) 0.041(4) Uani 1 1 d . . .
C2A C 0.2870(19) 1.021(2) 0.4597(9) 0.072(6) Uani 1 1 d . . .
H2A1 H 0.3648 1.0786 0.4607 0.086 Uiso 1 1 calc R . .
C3A C 0.265(2) 0.947(2) 0.5056(9) 0.090(7) Uani 1 1 d . . .
H3A H 0.3277 0.9537 0.5363 0.108 Uiso 1 1 calc R . .
C4A C 0.148(2) 0.8670(19) 0.5031(8) 0.072(6) Uani 1 1 d . . .
H4A H 0.1312 0.8192 0.5334 0.087 Uiso 1 1 calc R . .
C5A C 0.057(2) 0.8534(19) 0.4600(10) 0.073(6) Uani 1 1 d . . .
H5A H -0.0212 0.7972 0.4605 0.088 Uiso 1 1 calc R . .
C6A C 0.0781(17) 0.9225(18) 0.4139(8) 0.059(5) Uani 1 1 d . . .
H6A H 0.0139 0.9119 0.3833 0.071 Uiso 1 1 calc R . .
C1B C 0.1706(14) 1.2588(15) 0.3844(7) 0.042(4) Uani 1 1 d . . .
C2B C 0.184(2) 1.309(2) 0.4443(8) 0.073(6) Uani 1 1 d . . .
H2B H 0.2141 1.2612 0.4712 0.088 Uiso 1 1 calc R . .
C3B C 0.151(3) 1.432(2) 0.4635(12) 0.111(10) Uani 1 1 d . . .
H3B H 0.1597 1.4655 0.5037 0.133 Uiso 1 1 calc R . .
C4B C 0.107(3) 1.504(2) 0.4254(15) 0.123(12) Uani 1 1 d . . .
H4B H 0.0844 1.5848 0.4392 0.148 Uiso 1 1 calc R . .
C5B C 0.096(2) 1.454(2) 0.3656(13) 0.108(9) Uani 1 1 d . . .
H5B H 0.0665 1.5019 0.3390 0.129 Uiso 1 1 calc R . .
C6B C 0.1293(18) 1.3310(18) 0.3446(9) 0.071(6) Uani 1 1 d . . .
H6B H 0.1234 1.2987 0.3042 0.085 Uiso 1 1 calc R . .
C1C C 0.3245(13) 0.8173(15) 0.2280(7) 0.041(4) Uani 1 1 d . . .
C2C C 0.2822(17) 0.7636(15) 0.2761(8) 0.052(4) Uani 1 1 d . . .
H2C H 0.2262 0.8047 0.3017 0.063 Uiso 1 1 calc R . .
C3C C 0.321(2) 0.651(2) 0.2872(11) 0.083(7) Uani 1 1 d . . .
H3C H 0.2912 0.6174 0.3202 0.099 Uiso 1 1 calc R . .
C4C C 0.401(2) 0.5895(19) 0.2506(12) 0.079(7) Uani 1 1 d . . .
H4C H 0.4265 0.5128 0.2585 0.095 Uiso 1 1 calc R . .
C5C C 0.4465(19) 0.6390(17) 0.2014(12) 0.080(7) Uani 1 1 d . . .
H5C H 0.5014 0.5957 0.1761 0.097 Uiso 1 1 calc R . .
C6C C 0.4090(15) 0.7542(15) 0.1902(8) 0.048(4) Uani 1 1 d . . .
H6C H 0.4401 0.7892 0.1577 0.058 Uiso 1 1 calc R . .
C1D C 0.2212(14) 0.9361(16) 0.1346(6) 0.040(4) Uani 1 1 d . . .
C2D C 0.2295(14) 1.0387(15) 0.1047(7) 0.042(4) Uani 1 1 d . . .
H2D H 0.2682 1.1207 0.1234 0.051 Uiso 1 1 calc R . .
C3D C 0.1799(16) 1.0199(16) 0.0463(7) 0.049(4) Uani 1 1 d . . .
H3D H 0.1857 1.0882 0.0252 0.059 Uiso 1 1 calc R . .
C4D C 0.1226(16) 0.8981(18) 0.0210(7) 0.053(4) Uani 1 1 d . . .
H4D H 0.0862 0.8850 -0.0175 0.064 Uiso 1 1 calc R . .
C5D C 0.1166(16) 0.7952(17) 0.0498(7) 0.054(4) Uani 1 1 d . . .
H5D H 0.0794 0.7133 0.0305 0.064 Uiso 1 1 calc R . .
C6D C 0.1650(14) 0.8114(16) 0.1069(7) 0.047(4) Uani 1 1 d . . .
H6D H 0.1607 0.7415 0.1270 0.056 Uiso 1 1 calc R . .
S1 S 0.0252(4) 0.4000(4) 0.1792(2) 0.0502(11) Uani 1 1 d . . .
O3 O 0.0266(14) 0.5281(12) 0.2086(7) 0.083(4) Uani 1 1 d . . .
O4 O 0.1239(11) 0.3300(12) 0.1991(6) 0.066(3) Uani 1 1 d . . .
O5 O -0.0997(11) 0.3238(11) 0.1670(5) 0.062(3) Uani 1 1 d . . .
C1S C 0.0790(17) 0.4268(18) 0.1068(9) 0.061(5) Uani 1 1 d . . .
F1 F 0.1928(12) 0.4961(11) 0.1097(6) 0.093(4) Uani 1 1 d . . .
F2 F 0.0847(13) 0.3146(11) 0.0730(5) 0.091(4) Uani 1 1 d . . .
F3 F -0.0084(13) 0.4851(12) 0.0811(5) 0.099(4) Uani 1 1 d . . .
C2S C 0.666(3) 0.653(3) 0.3428(18) 0.7(3) Uiso 0.50 1 d PD A 1
H2S H 0.6176 0.6052 0.3065 0.894 Uiso 0.50 1 calc PR A 1
Cl2S Cl 0.574(3) 0.661(4) 0.4038(19) 0.273(16) Uani 0.50 1 d PDU A 1
Cl3S Cl 0.724(2) 0.8099(19) 0.3397(12) 0.221(11) Uani 0.50 1 d PDU A 1
Cl4S Cl 0.801(3) 0.589(3) 0.362(2) 0.34(2) Uani 0.50 1 d PDU A 1
O1W O 0.642(4) 0.652(5) 0.397(2) 0.120 Uiso 0.50 1 d PD B 2
C1W C 0.463(5) 0.649(6) 0.462(2) 0.150 Uiso 0.50 1 d PD B 2
H1W1 H 0.3932 0.6967 0.4767 0.225 Uiso 0.50 1 calc PR B 2
H1W2 H 0.5209 0.6435 0.4949 0.225 Uiso 0.50 1 calc PR B 2
H1W3 H 0.4249 0.5641 0.4432 0.225 Uiso 0.50 1 calc PR B 2
C2W C 0.537(6) 0.717(6) 0.420(3) 0.125 Uiso 0.50 1 d PD B 2
H2W1 H 0.4777 0.7241 0.3875 0.150 Uiso 0.50 1 calc PR B 2
H2W2 H 0.5735 0.8038 0.4393 0.150 Uiso 0.50 1 calc PR B 2
C3W C 0.702(6) 0.702(5) 0.350(2) 0.125 Uiso 0.50 1 d PD B 2
H3W1 H 0.7596 0.7822 0.3668 0.150 Uiso 0.50 1 calc PR B 2
H3W2 H 0.6337 0.7248 0.3257 0.150 Uiso 0.50 1 calc PR B 2
C4W C 0.779(6) 0.622(6) 0.313(2) 0.150 Uiso 0.50 1 d PD B 2
H4W1 H 0.8258 0.6709 0.2863 0.225 Uiso 0.50 1 calc PR B 2
H4W2 H 0.7215 0.5494 0.2907 0.225 Uiso 0.50 1 calc PR B 2
H4W3 H 0.8418 0.5905 0.3370 0.225 Uiso 0.50 1 calc PR 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'
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'
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
N1 Pd1 P2 90.0(3) . . ?
N1 Pd1 P1 170.6(3) . . ?
P2 Pd1 P1 99.22(15) . . ?
N1 Pd1 Cl1 84.3(3) . . ?
P2 Pd1 Cl1 174.10(17) . . ?
P1 Pd1 Cl1 86.54(16) . . ?
C6 Fe1 C1 109.4(6) . . ?
C6 Fe1 C10 41.6(6) . . ?
C1 Fe1 C10 135.6(6) . . ?
C6 Fe1 C4 142.1(10) . . ?
C1 Fe1 C4 68.2(7) . . ?
C10 Fe1 C4 112.4(9) . . ?
C6 Fe1 C7 42.6(6) . . ?
C1 Fe1 C7 113.8(6) . . ?
C10 Fe1 C7 69.8(6) . . ?
C4 Fe1 C7 174.8(10) . . ?
C6 Fe1 C5 110.9(8) . . ?
C1 Fe1 C5 41.8(6) . . ?
C10 Fe1 C5 107.8(7) . . ?
C4 Fe1 C5 41.0(8) . . ?
C7 Fe1 C5 143.6(7) . . ?
C6 Fe1 C2 136.9(6) . . ?
C1 Fe1 C2 41.1(6) . . ?
C10 Fe1 C2 176.7(7) . . ?
C4 Fe1 C2 67.2(9) . . ?
C7 Fe1 C2 110.9(7) . . ?
C5 Fe1 C2 69.7(8) . . ?
C6 Fe1 C9 69.0(6) . . ?
C1 Fe1 C9 174.5(6) . . ?
C10 Fe1 C9 39.8(6) . . ?
C4 Fe1 C9 109.7(7) . . ?
C7 Fe1 C9 68.8(6) . . ?
C5 Fe1 C9 133.3(7) . . ?
C2 Fe1 C9 143.5(7) . . ?
C6 Fe1 C3 176.0(7) . . ?
C1 Fe1 C3 66.7(7) . . ?
C10 Fe1 C3 141.7(9) . . ?
C4 Fe1 C3 38.0(9) . . ?
C7 Fe1 C3 137.6(11) . . ?
C5 Fe1 C3 66.8(10) . . ?
C2 Fe1 C3 39.7(8) . . ?
C9 Fe1 C3 115.0(7) . . ?
C6 Fe1 C8 68.8(7) . . ?
C1 Fe1 C8 144.4(7) . . ?
C10 Fe1 C8 67.6(7) . . ?
C4 Fe1 C8 135.8(9) . . ?
C7 Fe1 C8 40.0(6) . . ?
C5 Fe1 C8 173.8(7) . . ?
C2 Fe1 C8 115.1(8) . . ?
C9 Fe1 C8 40.5(6) . . ?
C3 Fe1 C8 113.9(9) . . ?
C1B P1 C1 100.6(7) . . ?
C1B P1 C1A 106.7(7) . . ?
C1 P1 C1A 102.8(7) . . ?
C1B P1 Pd1 110.1(6) . . ?
C1 P1 Pd1 123.0(5) . . ?
C1A P1 Pd1 112.1(5) . . ?
C6 P2 C1C 107.1(7) . . ?
C6 P2 C1D 103.8(7) . . ?
C1C P2 C1D 106.0(7) . . ?
C6 P2 Pd1 117.6(6) . . ?
C1C P2 Pd1 110.5(5) . . ?
C1D P2 Pd1 111.1(4) . . ?
C11 N1 C15 119.1(13) . . ?
C11 N1 Pd1 124.8(10) . . ?
C15 N1 Pd1 115.7(10) . . ?
C2 C1 C5 108.9(15) . . ?
C2 C1 P1 126.0(12) . . ?
C5 C1 P1 125.0(13) . . ?
C2 C1 Fe1 71.0(9) . . ?
C5 C1 Fe1 70.1(8) . . ?
P1 C1 Fe1 126.4(8) . . ?
C3 C2 C1 105.0(19) . . ?
C3 C2 Fe1 70.6(11) . . ?
C1 C2 Fe1 68.0(9) . . ?
C4 C3 C2 112(2) . . ?
C4 C3 Fe1 69.7(14) . . ?
C2 C3 Fe1 69.7(11) . . ?
C3 C4 C5 110.0(19) . . ?
C3 C4 Fe1 72.3(14) . . ?
C5 C4 Fe1 69.9(11) . . ?
C4 C5 C1 104.2(18) . . ?
C4 C5 Fe1 69.1(11) . . ?
C1 C5 Fe1 68.1(8) . . ?
C10 C6 C7 107.3(13) . . ?
C10 C6 P2 127.4(14) . . ?
C7 C6 P2 125.2(11) . . ?
C10 C6 Fe1 70.7(9) . . ?
C7 C6 Fe1 70.4(9) . . ?
P2 C6 Fe1 125.3(8) . . ?
C8 C7 C6 106.6(14) . . ?
C8 C7 Fe1 71.8(10) . . ?
C6 C7 Fe1 67.1(8) . . ?
C7 C8 C9 109.1(16) . . ?
C7 C8 Fe1 68.3(9) . . ?
C9 C8 Fe1 69.0(9) . . ?
C10 C9 C8 108.2(14) . . ?
C10 C9 Fe1 69.0(8) . . ?
C8 C9 Fe1 70.6(9) . . ?
C9 C10 C6 108.8(15) . . ?
C9 C10 Fe1 71.2(9) . . ?
C6 C10 Fe1 67.7(9) . . ?
N1 C11 C12 123.3(14) . . ?
C11 C12 C13 118.6(13) . . ?
C14 C13 C12 116.2(13) . . ?
C14 C13 C16 123.5(13) . . ?
C12 C13 C16 120.2(13) . . ?
C13 C14 C15 123.3(13) . . ?
N1 C15 C14 119.5(13) . . ?
C21 C16 C17 120.4(13) . . ?
C21 C16 C13 118.5(13) . . ?
C17 C16 C13 121.1(13) . . ?
C18 C17 C16 118.3(14) . . ?
C19 C18 C17 122.0(14) . . ?
C20 C19 C18 118.9(14) . . ?
C20 C19 C22 122.4(13) . . ?
C18 C19 C22 118.6(13) . . ?
C19 C20 C21 122.0(14) . . ?
C20 C21 C16 118.3(14) . . ?
O1 C22 O2 122.9(13) . . ?
O1 C22 C19 123.5(14) . . ?
O2 C22 C19 113.7(13) . . ?
C2A C1A C6A 118.3(15) . . ?
C2A C1A P1 120.3(12) . . ?
C6A C1A P1 121.3(12) . . ?
C1A C2A C3A 120.7(18) . . ?
C4A C3A C2A 117.4(19) . . ?
C5A C4A C3A 123.3(18) . . ?
C4A C5A C6A 120.3(19) . . ?
C1A C6A C5A 120.0(18) . . ?
C6B C1B C2B 120.4(17) . . ?
C6B C1B P1 118.3(13) . . ?
C2B C1B P1 121.1(14) . . ?
C1B C2B C3B 119(2) . . ?
C4B C3B C2B 122(3) . . ?
C3B C4B C5B 119(2) . . ?
C4B C5B C6B 121(2) . . ?
C1B C6B C5B 119(2) . . ?
C2C C1C C6C 118.4(15) . . ?
C2C C1C P2 121.2(11) . . ?
C6C C1C P2 120.4(12) . . ?
C3C C2C C1C 121.4(18) . . ?
C4C C3C C2C 120(2) . . ?
C3C C4C C5C 120.6(19) . . ?
C4C C5C C6C 119.3(19) . . ?
C5C C6C C1C 119.9(17) . . ?
C2D C1D C6D 120.8(15) . . ?
C2D C1D P2 119.2(12) . . ?
C6D C1D P2 119.8(11) . . ?
C1D C2D C3D 119.9(15) . . ?
C4D C3D C2D 117.9(15) . . ?
C5D C4D C3D 122.6(16) . . ?
C4D C5D C6D 120.3(16) . . ?
C5D C6D C1D 118.3(15) . . ?
O5 S1 O3 116.3(8) . . ?
O5 S1 O4 112.9(7) . . ?
O3 S1 O4 116.7(8) . . ?
O5 S1 C1S 103.9(8) . . ?
O3 S1 C1S 101.4(9) . . ?
O4 S1 C1S 102.9(8) . . ?
F1 C1S F2 108.5(17) . . ?
F1 C1S F3 108.8(16) . . ?
F2 C1S F3 107.8(16) . . ?
F1 C1S S1 112.3(14) . . ?
F2 C1S S1 109.5(13) . . ?
F3 C1S S1 109.8(13) . . ?
Cl4S C2S Cl3S 104.8(17) . . ?
Cl4S C2S Cl2S 104.8(17) . . ?
Cl3S C2S Cl2S 104.0(16) . . ?
C3W O1W C2W 114(4) . . ?
O1W C2W C1W 112(2) . . ?
O1W C3W C4W 117(2) . . ?
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 N1 2.074(12) . ?
Pd1 P2 2.265(4) . ?
Pd1 P1 2.271(4) . ?
Pd1 Cl1 2.317(4) . ?
Fe1 C6 1.965(15) . ?
Fe1 C1 1.990(13) . ?
Fe1 C10 2.005(16) . ?
Fe1 C4 2.01(2) . ?
Fe1 C7 2.010(16) . ?
Fe1 C5 2.018(16) . ?
Fe1 C2 2.030(17) . ?
Fe1 C9 2.034(14) . ?
Fe1 C3 2.04(2) . ?
Fe1 C8 2.055(17) . ?
P1 C1B 1.786(16) . ?
P1 C1 1.811(15) . ?
P1 C1A 1.818(16) . ?
P2 C6 1.795(15) . ?
P2 C1C 1.803(15) . ?
P2 C1D 1.832(15) . ?
N1 C11 1.305(17) . ?
N1 C15 1.346(18) . ?
O1 C22 1.216(17) . ?
O2 C22 1.300(17) . ?
C1 C2 1.41(2) . ?
C1 C5 1.43(2) . ?
C2 C3 1.38(3) . ?
C3 C4 1.32(3) . ?
C4 C5 1.41(3) . ?
C6 C10 1.41(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.38(2) . ?
C11 C12 1.386(19) . ?
C12 C13 1.402(19) . ?
C13 C14 1.343(18) . ?
C13 C16 1.474(18) . ?
C14 C15 1.377(18) . ?
C16 C21 1.41(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.381(19) . ?
C19 C20 1.37(2) . ?
C19 C22 1.451(19) . ?
C20 C21 1.40(2) . ?
C1A C2A 1.38(2) . ?
C1A C6A 1.38(2) . ?
C2A C3A 1.41(3) . ?
C3A C4A 1.36(3) . ?
C4A C5A 1.31(3) . ?
C5A C6A 1.38(2) . ?
C1B C6B 1.38(2) . ?
C1B C2B 1.39(2) . ?
C2B C3B 1.39(3) . ?
C3B C4B 1.36(4) . ?
C4B C5B 1.38(4) . ?
C5B C6B 1.40(3) . ?
C1C C2C 1.37(2) . ?
C1C C6C 1.40(2) . ?
C2C C3C 1.36(2) . ?
C3C C4C 1.35(3) . ?
C4C C5C 1.38(3) . ?
C5C C6C 1.39(2) . ?
C1D C2D 1.37(2) . ?
C1D C6D 1.40(2) . ?
C2D C3D 1.39(2) . ?
C3D C4D 1.37(2) . ?
C4D C5D 1.36(2) . ?
C5D C6D 1.36(2) . ?
S1 O5 1.404(11) . ?
S1 O3 1.411(13) . ?
S1 O4 1.442(11) . ?
S1 C1S 1.81(2) . ?
C1S F1 1.278(18) . ?
C1S F2 1.32(2) . ?
C1S F3 1.333(19) . ?
C2S Cl4S 1.70(2) . ?
C2S Cl3S 1.70(2) . ?
C2S Cl2S 1.70(2) . ?
O1W C3W 1.39(2) . ?
O1W C2W 1.42(2) . ?
C1W C2W 1.46(2) . ?
C3W C4W 1.44(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.82 1.88 2.684(15) 164.5 2_465
