#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305754.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_4305754
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            'C124.5 H100.5 Cl12.5 F3 Fe3 N3 O9 P6 Pd3 S'
_chemical_formula_weight         2987.33
_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                95.478(2)
_cell_angle_beta                 106.696(2)
_cell_angle_gamma                117.441(2)
_cell_formula_units_Z            2
_cell_length_a                   19.1439(18)
_cell_length_b                   19.4624(18)
_cell_length_c                   22.695(2)
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      2.15
_cell_volume                     6925.0(11)
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64830
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   'Sadabs,(Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.631
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         21719
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.508
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1597
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4135
_refine_ls_wR_factor_ref         0.4345
_reflns_number_gt                14606
_reflns_number_total             21719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_05.cif
_cod_data_source_block           7174_complex_4a
_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        6925.1(11)
_cod_original_formula_sum
'C124.50 H100.50 Cl12.50 F3 Fe3 N3 O9 P6 Pd3 S'
_cod_database_code               4305754
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 1.29674(8) 1.12830(7) 0.87169(6) 0.0313(4) Uani 1 1 d . . .
Pd2 Pd 0.83747(8) 1.09890(8) 0.71350(5) 0.0333(4) Uani 1 1 d . . .
Pd3 Pd 0.86123(8) 0.69297(7) 0.65043(6) 0.0367(4) Uani 1 1 d . . .
P1 P 1.3722(3) 1.0752(3) 0.9276(2) 0.0367(11) Uani 1 1 d . . .
P2 P 1.3650(3) 1.2452(3) 0.9477(2) 0.0438(12) Uani 1 1 d . . .
P3 P 0.8645(3) 1.2059(3) 0.7873(2) 0.0376(11) Uani 1 1 d . . .
P4 P 0.6939(3) 1.0261(3) 0.68213(19) 0.0361(11) Uani 1 1 d . . .
P5 P 0.7177(3) 0.6105(3) 0.6041(2) 0.0386(11) Uani 1 1 d . . .
P6 P 0.8905(3) 0.6120(3) 0.7058(3) 0.0580(16) Uani 1 1 d . . .
Fe1 Fe 1.55022(17) 1.25493(16) 0.99542(13) 0.0485(7) Uani 1 1 d . . .
Fe2 Fe 0.66673(18) 1.17705(17) 0.73010(12) 0.0499(8) Uani 1 1 d . . .
Fe3 Fe 0.72191(18) 0.43854(16) 0.60728(18) 0.0653(10) Uani 1 1 d . . .
O1 O 1.2331(7) 1.0217(7) 0.7996(5) 0.038(3) Uani 1 1 d . . .
O2 O 1.1170(8) 0.9805(7) 0.8198(5) 0.046(3) Uani 1 1 d . . .
O3 O 0.9684(7) 1.1614(7) 0.7360(6) 0.047(3) Uani 1 1 d . . .
O4 O 0.9765(7) 1.0702(8) 0.7825(6) 0.040(3) Uani 1 1 d . . .
O5 O 0.8393(7) 0.7739(7) 0.6062(5) 0.041(3) Uani 1 1 d . . .
O6 O 0.8744(7) 0.8418(7) 0.7041(6) 0.044(3) Uani 1 1 d . . .
N1 N 1.2279(8) 1.1699(8) 0.8128(6) 0.031(3) Uani 1 1 d . . .
N2 N 0.8309(9) 1.0130(8) 0.6451(7) 0.040(4) Uani 1 1 d . . .
N3 N 0.9906(8) 0.7739(8) 0.6749(7) 0.038(3) Uani 1 1 d . . .
C1 C 1.2602(12) 1.2250(11) 0.7853(9) 0.048(5) Uani 1 1 d . . .
H1 H 1.3167 1.2441 0.7892 0.058 Uiso 1 1 calc R . .
C2 C 1.2179(13) 1.2573(12) 0.7511(9) 0.054(5) Uani 1 1 d . . .
H2 H 1.2456 1.2974 0.7323 0.065 Uiso 1 1 calc R . .
C3 C 1.1377(14) 1.2327(13) 0.7440(11) 0.069(6) Uani 1 1 d . . .
H3 H 1.1078 1.2553 0.7218 0.083 Uiso 1 1 calc R . .
C4 C 1.1001(11) 1.1692(10) 0.7728(8) 0.041(4) Uani 1 1 d . . .
C5 C 1.1460(11) 1.1404(10) 0.8067(9) 0.046(5) Uani 1 1 d . . .
H5 H 1.1211 1.0998 0.8260 0.055 Uiso 1 1 calc R . .
C6 C 1.0082(10) 1.1307(11) 0.7629(9) 0.039(4) Uani 1 1 d . . .
C7 C 0.8195(12) 1.0166(10) 0.5859(8) 0.040(4) Uani 1 1 d . . .
H7 H 0.8146 1.0594 0.5734 0.048 Uiso 1 1 calc R . .
C8 C 0.8145(13) 0.9585(12) 0.5406(8) 0.051(5) Uani 1 1 d . . .
H8 H 0.8034 0.9609 0.4979 0.062 Uiso 1 1 calc R . .
C9 C 0.8258(12) 0.8984(10) 0.5591(8) 0.045(5) Uani 1 1 d . . .
H9 H 0.8238 0.8590 0.5302 0.054 Uiso 1 1 calc R . .
C10 C 0.8399(9) 0.8983(9) 0.6207(8) 0.034(4) Uani 1 1 d . . .
C11 C 0.8431(10) 0.9538(9) 0.6637(7) 0.033(4) Uani 1 1 d . . .
H11 H 0.8536 0.9514 0.7064 0.040 Uiso 1 1 calc R . .
C12 C 0.8538(11) 0.8346(11) 0.6468(9) 0.040(4) Uani 1 1 d . . .
C13 C 1.0329(16) 0.7578(15) 0.6452(12) 0.084(8) Uani 1 1 d . . .
H13 H 1.0065 0.7062 0.6178 0.100 Uiso 1 1 calc R . .
C14 C 1.1184(15) 0.8162(14) 0.6528(14) 0.100(11) Uani 1 1 d . . .
H14 H 1.1444 0.8094 0.6251 0.121 Uiso 1 1 calc R . .
C15 C 1.1584(12) 0.8819(12) 0.7037(10) 0.060(6) Uani 1 1 d . . .
H15 H 1.2173 0.9168 0.7167 0.072 Uiso 1 1 calc R . .
C16 C 1.1179(10) 0.8979(8) 0.7348(7) 0.028(4) Uani 1 1 d . . .
C17 C 1.0332(9) 0.8393(10) 0.7201(8) 0.034(4) Uani 1 1 d . . .
H17 H 1.0053 0.8484 0.7452 0.041 Uiso 1 1 calc R . .
C18 C 1.1589(10) 0.9727(10) 0.7891(7) 0.031(4) Uani 1 1 d . . .
C19 C 1.4777(10) 1.1366(10) 0.9859(8) 0.036(4) Uani 1 1 d . . .
C20 C 1.5533(12) 1.1519(12) 0.9742(11) 0.057(6) Uani 1 1 d . . .
H20 H 1.5559 1.1290 0.9346 0.068 Uiso 1 1 calc R . .
C21 C 1.6253(13) 1.2086(13) 1.0327(12) 0.070(7) Uani 1 1 d . . .
H21 H 1.6862 1.2320 1.0401 0.084 Uiso 1 1 calc R . .
C22 C 1.5924(14) 1.2237(13) 1.0744(10) 0.064(6) Uani 1 1 d . . .
H22 H 1.6272 1.2617 1.1174 0.076 Uiso 1 1 calc R . .
C23 C 1.5041(13) 1.1820(11) 1.0487(10) 0.058(5) Uani 1 1 d . . .
H23 H 1.4666 1.1833 1.0706 0.069 Uiso 1 1 calc R . .
C24 C 1.4742(14) 1.2983(11) 0.9625(10) 0.057(5) Uani 1 1 d . . .
C25 C 1.5509(13) 1.3520(14) 1.0160(12) 0.080(8) Uani 1 1 d . . .
H25 H 1.5516 1.3735 1.0577 0.096 Uiso 1 1 calc R . .
C26 C 1.6158(15) 1.3726(13) 1.0046(12) 0.070(7) Uani 1 1 d . . .
H26 H 1.6739 1.4095 1.0365 0.084 Uiso 1 1 calc R . .
C27 C 1.5977(12) 1.3295(13) 0.9431(12) 0.057(6) Uani 1 1 d . . .
H27 H 1.6390 1.3322 0.9238 0.068 Uiso 1 1 calc R . .
C28 C 1.5073(14) 1.2846(12) 0.9135(11) 0.060(6) Uani 1 1 d . . .
H28 H 1.4731 1.2478 0.8699 0.072 Uiso 1 1 calc R . .
C29 C 0.7871(12) 1.2261(11) 0.7968(8) 0.043(5) Uani 1 1 d . . .
C30 C 0.7697(13) 1.2884(11) 0.7835(8) 0.053(5) Uani 1 1 d . . .
H30 H 0.8016 1.3301 0.7644 0.064 Uiso 1 1 calc R . .
C31 C 0.6988(17) 1.2804(15) 0.7952(11) 0.076(8) Uani 1 1 d . . .
H31 H 0.6742 1.3153 0.7887 0.091 Uiso 1 1 calc R . .
C32 C 0.6751(17) 1.2192(19) 0.8196(10) 0.087(10) Uani 1 1 d . . .
H32 H 0.6247 1.1991 0.8315 0.104 Uiso 1 1 calc R . .
C33 C 0.7225(13) 1.1775(12) 0.8225(8) 0.053(5) Uani 1 1 d . . .
H33 H 0.7160 1.1313 0.8403 0.064 Uiso 1 1 calc R . .
C34 C 0.6395(11) 1.0812(11) 0.6673(8) 0.042(4) Uani 1 1 d U . .
C35 C 0.5643(13) 1.0671(12) 0.6815(9) 0.052(5) Uani 1 1 d . . .
H35 H 0.5326 1.0244 0.6999 0.063 Uiso 1 1 calc R . .
C36 C 0.5480(14) 1.1241(13) 0.6652(10) 0.064(7) Uani 1 1 d . . .
H36 H 0.5025 1.1311 0.6718 0.077 Uiso 1 1 calc R . .
C37 C 0.6056(14) 1.1748(13) 0.6383(9) 0.055(6) Uani 1 1 d . . .
H37 H 0.6063 1.2213 0.6234 0.067 Uiso 1 1 calc R . .
C38 C 0.6635(15) 1.1479(12) 0.6394(8) 0.057(6) Uani 1 1 d . . .
H38 H 0.7117 1.1714 0.6251 0.069 Uiso 1 1 calc R . .
C39 C 0.6632(11) 0.5025(11) 0.5925(10) 0.046(5) Uani 1 1 d . . .
C40 C 0.6284(11) 0.4414(10) 0.5371(11) 0.060(6) Uani 1 1 d . . .
H40 H 0.6275 0.4480 0.4942 0.072 Uiso 1 1 calc R . .
C41 C 0.5967(11) 0.3687(12) 0.5542(14) 0.072(8) Uani 1 1 d . . .
H41 H 0.5698 0.3149 0.5247 0.086 Uiso 1 1 calc R . .
C42 C 0.6063(13) 0.3823(13) 0.6170(15) 0.069(7) Uani 1 1 d . . .
H42 H 0.5880 0.3411 0.6404 0.083 Uiso 1 1 calc R . .
C43 C 0.6489(11) 0.4647(12) 0.6422(11) 0.055(5) Uani 1 1 d . . .
H43 H 0.6654 0.4928 0.6870 0.066 Uiso 1 1 calc R . .
C44 C 0.8479(13) 0.5155(13) 0.6614(12) 0.066(6) Uani 1 1 d . . .
C45 C 0.8167(14) 0.4381(14) 0.6789(15) 0.086(8) Uani 1 1 d . . .
H45 H 0.8159 0.4322 0.7215 0.103 Uiso 1 1 calc R . .
C46 C 0.7848(14) 0.3763(12) 0.627(2) 0.124(16) Uani 1 1 d . . .
H46 H 0.7576 0.3188 0.6266 0.149 Uiso 1 1 calc R . .
C47 C 0.7983(15) 0.4048(18) 0.5774(16) 0.087(9) Uani 1 1 d . . .
H47 H 0.7809 0.3712 0.5344 0.104 Uiso 1 1 calc R . .
C48 C 0.8337(13) 0.4898(13) 0.5936(16) 0.079(9) Uani 1 1 d . . .
H48 H 0.8487 0.5252 0.5653 0.095 Uiso 1 1 calc R . .
C1A C 1.31789(18) 1.0059(2) 0.96750(17) 0.037(4) Uani 1 1 d G . .
C2A C 1.3622(2) 0.9856(2) 1.01575(18) 0.042(4) Uani 1 1 d G . .
H2A H 1.4216 1.0113 1.0299 0.051 Uiso 1 1 calc R . .
C3A C 1.3185(2) 0.9272(2) 1.04310(18) 0.060(6) Uani 1 1 d G . .
H3A H 1.3485 0.9134 1.0757 0.072 Uiso 1 1 calc R . .
C4A C 1.2306(2) 0.8891(2) 1.02218(16) 0.053(5) Uani 1 1 d G . .
H4A H 1.2011 0.8496 1.0407 0.064 Uiso 1 1 calc R . .
C5A C 1.1863(2) 0.9094(2) 0.97393(15) 0.059(6) Uani 1 1 d G . .
H5A H 1.1268 0.8836 0.9598 0.070 Uiso 1 1 calc R . .
C6A C 1.22996(18) 0.9678(2) 0.94658(15) 0.043(4) Uani 1 1 d G . .
H6A H 1.2000 0.9815 0.9140 0.052 Uiso 1 1 calc R . .
C1B C 1.38858(18) 1.0200(2) 0.8685(2) 0.047(5) Uani 1 1 d G . .
C2B C 1.38471(19) 0.9474(2) 0.8715(2) 0.068(6) Uani 1 1 d G . .
H2B H 1.3716 0.9242 0.9042 0.081 Uiso 1 1 calc R . .
C3B C 1.4001(2) 0.9091(3) 0.8263(2) 0.075(7) Uani 1 1 d G . .
H3B H 1.3975 0.8600 0.8284 0.090 Uiso 1 1 calc R . .
C4B C 1.4194(2) 0.9434(3) 0.7782(2) 0.079(8) Uani 1 1 d G . .
H4B H 1.4299 0.9175 0.7475 0.094 Uiso 1 1 calc R . .
C5B C 1.4233(2) 1.0160(3) 0.7752(2) 0.066(6) Uani 1 1 d G . .
H5B H 1.4364 1.0392 0.7425 0.080 Uiso 1 1 calc R . .
C6B C 1.40789(18) 1.0543(2) 0.8203(2) 0.058(5) Uani 1 1 d G . .
H6B H 1.4105 1.1034 0.8183 0.069 Uiso 1 1 calc R . .
C1C C 1.34346(19) 1.2318(2) 1.01886(17) 0.043(4) Uani 1 1 d G . .
H1C H 1.3779 1.2065 1.0317 0.051 Uiso 1 1 calc R . .
C2C C 1.3883(2) 1.2928(2) 1.07528(18) 0.087(9) Uani 1 1 d G . .
H2C H 1.4396 1.3389 1.0805 0.104 Uiso 1 1 calc R . .
C3C C 1.3573(2) 1.2854(2) 1.12394(16) 0.069(6) Uani 1 1 d G . .
H3C H 1.3875 1.3266 1.1622 0.082 Uiso 1 1 calc R . .
C4C C 1.2814(2) 1.2171(2) 1.11619(14) 0.070(7) Uani 1 1 d G . .
H4C H 1.2605 1.2123 1.1493 0.084 Uiso 1 1 calc R . .
C5C C 1.2365(2) 1.1562(2) 1.05976(13) 0.075(7) Uani 1 1 d G . .
H5C H 1.1853 1.1101 1.0545 0.090 Uiso 1 1 calc R . .
C6C C 1.26758(19) 1.1635(2) 1.01111(15) 0.057(5) Uani 1 1 d G . .
H6C H 1.2373 1.1223 0.9728 0.068 Uiso 1 1 calc R . .
C1D C 1.32994(19) 1.31470(17) 0.92862(19) 0.081(8) Uani 1 1 d G . .
C2D C 1.2519(2) 1.29973(16) 0.92949(18) 0.070(7) Uani 1 1 d G . .
H2D H 1.2185 1.2544 0.9414 0.083 Uiso 1 1 calc R . .
C3D C 1.2233(2) 1.35167(16) 0.91281(19) 0.127(14) Uani 1 1 d G . .
H3D H 1.1705 1.3416 0.9134 0.153 Uiso 1 1 calc R . .
C4D C 1.2727(2) 1.41859(16) 0.8952(2) 0.17(2) Uani 1 1 d G . .
H4D H 1.2534 1.4538 0.8839 0.205 Uiso 1 1 calc R . .
C5D C 1.3508(2) 1.43357(17) 0.8944(2) 0.23(3) Uani 1 1 d G . .
H5D H 1.3842 1.4789 0.8825 0.274 Uiso 1 1 calc R . .
C6D C 1.3794(2) 1.38162(17) 0.9111(2) 0.086(8) Uani 1 1 d G . .
H6D H 1.4322 1.3917 0.9105 0.104 Uiso 1 1 calc R . .
C1E C 0.9200(2) 1.2141(2) 0.86882(17) 0.040(4) Uani 1 1 d G . .
C2E C 0.9485(2) 1.16192(19) 0.88484(15) 0.054(5) Uani 1 1 d G . .
H2E H 0.9376 1.1199 0.8528 0.065 Uiso 1 1 calc R . .
C3E C 0.9930(2) 1.1718(2) 0.94808(15) 0.081(8) Uani 1 1 d G . .
H3E H 1.0124 1.1366 0.9590 0.097 Uiso 1 1 calc R . .
C4E C 1.0089(2) 1.2339(2) 0.99528(16) 0.075(7) Uani 1 1 d G . .
H4E H 1.0391 1.2406 1.0382 0.090 Uiso 1 1 calc R . .
C5E C 0.9804(3) 1.2860(2) 0.97926(18) 0.080(7) Uani 1 1 d G . .
H5E H 0.9912 1.3280 1.0113 0.095 Uiso 1 1 calc R . .
C6E C 0.9359(3) 1.2761(2) 0.91603(19) 0.055(5) Uani 1 1 d G . .
H6E H 0.9165 1.3114 0.9051 0.066 Uiso 1 1 calc R . .
C1F C 0.9313(3) 1.29183(19) 0.7646(2) 0.058(6) Uani 1 1 d G . .
C2F C 0.9992(3) 1.36313(18) 0.8082(2) 0.113(11) Uani 1 1 d G . .
H2F H 1.0134 1.3679 0.8522 0.136 Uiso 1 1 calc R . .
C3F C 1.0460(3) 1.42742(18) 0.7870(2) 0.23(3) Uani 1 1 d G . .
H3F H 1.0919 1.4756 0.8166 0.281 Uiso 1 1 calc R . .
C4F C 1.0250(3) 1.4204(2) 0.7222(2) 0.078(7) Uani 1 1 d G . .
H4F H 1.0566 1.4638 0.7077 0.094 Uiso 1 1 calc R . .
C5F C 0.9572(3) 1.3491(2) 0.6786(2) 0.079(7) Uani 1 1 d G . .
H5F H 0.9429 1.3443 0.6345 0.095 Uiso 1 1 calc R . .
C6F C 0.9104(3) 1.2848(2) 0.6998(2) 0.075(7) Uani 1 1 d G . .
H6F H 0.8645 1.2366 0.6701 0.090 Uiso 1 1 calc R . .
C1G C 0.6452(2) 0.9490(2) 0.60740(16) 0.037(4) Uani 1 1 d G . .
C2G C 0.6188(2) 0.9676(2) 0.55088(17) 0.054(5) Uani 1 1 d G . .
H2G H 0.6218 1.0173 0.5518 0.065 Uiso 1 1 calc R . .
C3G C 0.5877(2) 0.9126(3) 0.49298(16) 0.072(7) Uani 1 1 d G . .
H3G H 0.5697 0.9251 0.4546 0.086 Uiso 1 1 calc R . .
C4G C 0.5832(2) 0.8391(2) 0.49157(15) 0.077(7) Uani 1 1 d G . .
H4G H 0.5621 0.8019 0.4522 0.092 Uiso 1 1 calc R . .
C5G C 0.6097(2) 0.8205(2) 0.54808(15) 0.055(5) Uani 1 1 d G . .
H5G H 0.6066 0.7708 0.5472 0.066 Uiso 1 1 calc R . .
C6G C 0.64071(19) 0.8754(2) 0.60599(15) 0.049(5) Uani 1 1 d G . .
H6G H 0.6587 0.8629 0.6444 0.059 Uiso 1 1 calc R . .
C1H C 0.65830(19) 0.9689(2) 0.73690(17) 0.041(4) Uani 1 1 d G . .
C2H C 0.71586(19) 0.9877(2) 0.79786(16) 0.048(5) Uani 1 1 d G . .
H2H H 0.7720 1.0308 0.8110 0.058 Uiso 1 1 calc R . .
C3H C 0.6904(2) 0.9427(2) 0.83943(17) 0.069(7) Uani 1 1 d G . .
H3H H 0.7293 0.9553 0.8808 0.082 Uiso 1 1 calc R . .
C4H C 0.60733(19) 0.8790(3) 0.82004(19) 0.080(8) Uani 1 1 d G . .
H4H H 0.5903 0.8486 0.8483 0.096 Uiso 1 1 calc R . .
C5H C 0.54976(18) 0.8602(3) 0.7591(2) 0.065(6) Uani 1 1 d G . .
H5H H 0.4936 0.8172 0.7459 0.078 Uiso 1 1 calc R . .
C6H C 0.57524(18) 0.9052(2) 0.71751(19) 0.068(6) Uani 1 1 d G . .
H6H H 0.5363 0.8926 0.6761 0.081 Uiso 1 1 calc R . .
C1I C 0.65555(18) 0.63608(17) 0.63763(18) 0.034(4) Uani 1 1 d G . .
C2I C 0.69157(17) 0.70826(17) 0.68284(16) 0.051(5) Uani 1 1 d G . .
H2I H 0.7503 0.7448 0.6977 0.062 Uiso 1 1 calc R . .
C3I C 0.64062(17) 0.72636(19) 0.70613(17) 0.057(5) Uani 1 1 d G . .
H3I H 0.6650 0.7752 0.7367 0.069 Uiso 1 1 calc R . .
C4I C 0.55365(17) 0.6723(2) 0.68420(19) 0.074(7) Uani 1 1 d G . .
H4I H 0.5193 0.6846 0.7000 0.089 Uiso 1 1 calc R . .
C5I C 0.51763(17) 0.6001(2) 0.6390(2) 0.067(6) Uani 1 1 d G . .
H5I H 0.4589 0.5635 0.6241 0.080 Uiso 1 1 calc R . .
C6I C 0.56858(19) 0.58200(18) 0.6157(2) 0.058(6) Uani 1 1 d G . .
H6I H 0.5442 0.5331 0.5851 0.070 Uiso 1 1 calc R . .
C1J C 0.6937(2) 0.6231(2) 0.52280(16) 0.044(4) Uani 1 1 d G . .
C2J C 0.6275(2) 0.6352(2) 0.49320(16) 0.046(5) Uani 1 1 d G . .
H2J H 0.5944 0.6393 0.5154 0.055 Uiso 1 1 calc R . .
C3J C 0.6104(2) 0.6413(2) 0.43104(15) 0.075(7) Uani 1 1 d G . .
H3J H 0.5657 0.6495 0.4109 0.090 Uiso 1 1 calc R . .
C4J C 0.6596(3) 0.6353(3) 0.39847(15) 0.100(10) Uani 1 1 d G . .
H4J H 0.6480 0.6395 0.3562 0.120 Uiso 1 1 calc R . .
C5J C 0.7258(3) 0.6232(3) 0.42807(15) 0.121(13) Uani 1 1 d G . .
H5J H 0.7589 0.6191 0.4059 0.145 Uiso 1 1 calc R . .
C6J C 0.7428(2) 0.6170(2) 0.49023(16) 0.078(8) Uani 1 1 d G . .
H6J H 0.7876 0.6088 0.5104 0.094 Uiso 1 1 calc R . .
C1K C 0.8594(2) 0.60135(16) 0.77298(19) 0.061(6) Uani 1 1 d G . .
C2K C 0.8871(2) 0.56353(17) 0.8147(2) 0.086(9) Uani 1 1 d G . .
H2K H 0.9194 0.5420 0.8063 0.103 Uiso 1 1 calc R . .
C3K C 0.8670(3) 0.55752(19) 0.8687(2) 0.141(18) Uani 1 1 d G . .
H3K H 0.8857 0.5319 0.8970 0.169 Uiso 1 1 calc R . .
C4K C 0.8193(2) 0.5893(2) 0.8810(2) 0.123(15) Uani 1 1 d G . .
H4K H 0.8057 0.5852 0.9176 0.148 Uiso 1 1 calc R . .
C5K C 0.7916(2) 0.62714(18) 0.83931(19) 0.097(9) Uani 1 1 d G . .
H5K H 0.7593 0.6486 0.8477 0.116 Uiso 1 1 calc R . .
C6K C 0.8116(2) 0.63316(16) 0.78531(18) 0.063(6) Uani 1 1 d G . .
H6K H 0.7929 0.6588 0.7570 0.075 Uiso 1 1 calc R . .
C1L C 1.0040(2) 0.64908(18) 0.74198(19) 0.081(9) Uani 1 1 d G . .
C2L C 1.0393(2) 0.6140(2) 0.7136(2) 0.089(10) Uani 1 1 d G . .
H2L H 1.0044 0.5704 0.6768 0.107 Uiso 1 1 calc R . .
C3L C 1.1261(3) 0.6431(2) 0.7394(2) 0.116(12) Uani 1 1 d G . .
H3L H 1.1498 0.6193 0.7201 0.139 Uiso 1 1 calc R . .
C4L C 1.1776(2) 0.7074(2) 0.7936(2) 0.119(14) Uani 1 1 d G . .
H4L H 1.2363 0.7272 0.8111 0.143 Uiso 1 1 calc R . .
C5L C 1.1424(2) 0.7425(2) 0.82204(19) 0.106(11) Uani 1 1 d G . .
H5L H 1.1773 0.7861 0.8588 0.127 Uiso 1 1 calc R . .
C6L C 1.0556(2) 0.71336(18) 0.79623(18) 0.095(10) Uani 1 1 d G . .
H6L H 1.0318 0.7372 0.8155 0.114 Uiso 1 1 calc R . .
C1S C 0.9605(12) 0.9348(11) 0.8536(8) 0.044(4) Uani 1 1 d . . .
H1S H 0.9828 0.9510 0.8198 0.053 Uiso 1 1 calc R . .
C2S C 0.4438(18) 0.5469(14) 0.1874(13) 0.085(8) Uani 1 1 d . . .
H2S H 0.5000 0.5959 0.1988 0.102 Uiso 1 1 calc R . .
C3S C 0.326(2) 0.853(2) 0.5595(19) 0.133(12) Uiso 1 1 d . . .
H3S H 0.3185 0.8141 0.5853 0.159 Uiso 1 1 calc R . .
C1X C 0.3293(16) 0.1466(12) 0.6599(11) 0.062(7) Uani 1 1 d . . .
Cl1A Cl 0.9401(4) 0.8358(4) 0.8536(3) 0.0720(16) Uani 1 1 d . . .
Cl2A Cl 0.8664(4) 0.9365(4) 0.8373(3) 0.0677(15) Uani 1 1 d . . .
Cl3A Cl 1.0366(4) 1.0003(5) 0.9267(3) 0.090(2) Uani 1 1 d . . .
Cl2B Cl 0.4519(6) 0.4893(5) 0.2406(4) 0.128(3) Uani 1 1 d . . .
Cl3B Cl 0.4084(7) 0.4906(4) 0.1057(4) 0.122(3) Uani 1 1 d . . .
Cl4B Cl 0.3730(5) 0.5741(5) 0.1928(5) 0.118(3) Uani 1 1 d . . .
Cl2C Cl 0.4044(8) 0.8662(11) 0.5365(5) 0.209(7) Uani 1 1 d . . .
Cl1C Cl 0.2285(7) 0.8058(7) 0.4837(6) 0.166(4) Uani 1 1 d . . .
Cl3C Cl 0.3241(9) 0.9230(8) 0.5944(7) 0.221(7) Uani 1 1 d . . .
F1 F 0.3320(12) 0.0882(8) 0.6317(7) 0.113(6) Uani 1 1 d . . .
F2 F 0.2841(12) 0.1121(9) 0.6943(10) 0.129(7) Uani 1 1 d . . .
F3 F 0.2864(11) 0.1668(12) 0.6155(9) 0.135(7) Uani 1 1 d . . .
O7 O 0.4721(9) 0.2524(9) 0.6672(7) 0.065(4) Uani 1 1 d . . .
O8 O 0.4098(10) 0.2905(8) 0.7334(8) 0.076(5) Uani 1 1 d . . .
O9 O 0.4673(15) 0.2036(11) 0.7585(9) 0.108(7) Uani 1 1 d . . .
S1 S 0.4311(4) 0.2327(3) 0.7101(2) 0.0530(13) Uani 1 1 d . . .
Cl1X Cl 0.0830(14) 0.5292(10) 0.9803(9) 0.124(6) Uani 0.50 1 d P A 1
Cl2X Cl 0.2715(16) 0.5685(12) 0.8177(10) 0.148(8) Uani 0.50 1 d P B 1
Cl3X Cl 0.3677(13) 0.6173(17) 0.7756(10) 0.199(13) Uani 0.50 1 d P C 2
Cl4X Cl -0.0091(15) 0.2030(18) 0.5893(10) 0.177(10) Uani 0.50 1 d P D 2
C4S C 0.129(2) 0.5671(15) 0.9794(10) 0.100 Uiso 0.50 1 d PD E 2
H4S H 0.0715 0.5420 0.9806 0.120 Uiso 0.50 1 calc PR E 2
Cl2D Cl 0.1929(9) 0.6426(11) 1.0480(8) 0.137(8) Uani 0.50 1 d PD E 2
Cl3D Cl 0.1237(13) 0.6093(9) 0.9175(6) 0.123(7) Uani 0.50 1 d PD E 2
Cl1D Cl 0.1496(8) 0.4907(7) 0.9709(6) 0.077(3) Uani 0.50 1 d PD E 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'
Pd Pd -0.9988 1.0072 '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'
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
O1 Pd1 N1 88.9(5) . . ?
O1 Pd1 P2 178.5(3) . . ?
N1 Pd1 P2 89.8(4) . . ?
O1 Pd1 P1 86.2(3) . . ?
N1 Pd1 P1 174.2(4) . . ?
P2 Pd1 P1 95.11(17) . . ?
O3 Pd2 N2 86.6(5) . . ?
O3 Pd2 P4 175.9(4) . . ?
N2 Pd2 P4 89.5(4) . . ?
O3 Pd2 P3 85.0(4) . . ?
N2 Pd2 P3 171.1(4) . . ?
P4 Pd2 P3 98.77(16) . . ?
O5 Pd3 N3 86.9(5) . . ?
O5 Pd3 P6 175.7(3) . . ?
N3 Pd3 P6 91.1(4) . . ?
O5 Pd3 P5 84.6(3) . . ?
N3 Pd3 P5 168.3(4) . . ?
P6 Pd3 P5 97.97(17) . . ?
C19 P1 C1A 103.6(6) . . ?
C19 P1 C1B 101.5(6) . . ?
C1A P1 C1B 107.3(3) . . ?
C19 P1 Pd1 122.6(5) . . ?
C1A P1 Pd1 114.3(2) . . ?
C1B P1 Pd1 106.0(2) . . ?
C24 P2 C1C 112.9(7) . . ?
C24 P2 C1D 104.8(7) . . ?
C1C P2 C1D 100.0(3) . . ?
C24 P2 Pd1 111.3(7) . . ?
C1C P2 Pd1 112.4(3) . . ?
C1D P2 Pd1 114.9(2) . . ?
C29 P3 C1E 99.9(6) . . ?
C29 P3 C1F 103.7(7) . . ?
C1E P3 C1F 108.9(3) . . ?
C29 P3 Pd2 125.0(6) . . ?
C1E P3 Pd2 115.1(2) . . ?
C1F P3 Pd2 103.2(2) . . ?
C34 P4 C1H 107.0(7) . . ?
C34 P4 C1G 104.2(6) . . ?
C1H P4 C1G 103.2(3) . . ?
C34 P4 Pd2 116.2(6) . . ?
C1H P4 Pd2 113.5(2) . . ?
C1G P4 Pd2 111.6(2) . . ?
C1I P5 C39 100.9(6) . . ?
C1I P5 C1J 106.8(3) . . ?
C39 P5 C1J 104.3(7) . . ?
C1I P5 Pd3 116.5(2) . . ?
C39 P5 Pd3 124.0(6) . . ?
C1J P5 Pd3 102.8(2) . . ?
C44 P6 C1K 105.4(9) . . ?
C44 P6 C1L 104.1(7) . . ?
C1K P6 C1L 102.2(3) . . ?
C44 P6 Pd3 115.1(7) . . ?
C1K P6 Pd3 115.6(3) . . ?
C1L P6 Pd3 113.0(3) . . ?
C25 Fe1 C26 36.8(9) . . ?
C25 Fe1 C24 42.9(8) . . ?
C26 Fe1 C24 67.9(9) . . ?
C25 Fe1 C23 111.4(10) . . ?
C26 Fe1 C23 137.9(10) . . ?
C24 Fe1 C23 108.9(9) . . ?
C25 Fe1 C22 111.7(10) . . ?
C26 Fe1 C22 113.2(9) . . ?
C24 Fe1 C22 138.3(10) . . ?
C23 Fe1 C22 40.4(8) . . ?
C25 Fe1 C19 139.8(9) . . ?
C26 Fe1 C19 176.5(9) . . ?
C24 Fe1 C19 108.8(7) . . ?
C23 Fe1 C19 41.2(8) . . ?
C22 Fe1 C19 68.3(8) . . ?
C25 Fe1 C27 68.1(10) . . ?
C26 Fe1 C27 41.3(9) . . ?
C24 Fe1 C27 71.2(8) . . ?
C23 Fe1 C27 179.2(10) . . ?
C22 Fe1 C27 139.0(9) . . ?
C19 Fe1 C27 139.6(9) . . ?
C25 Fe1 C20 178.3(9) . . ?
C26 Fe1 C20 141.7(10) . . ?
C24 Fe1 C20 138.6(9) . . ?
C23 Fe1 C20 69.3(9) . . ?
C22 Fe1 C20 67.8(9) . . ?
C19 Fe1 C20 41.7(7) . . ?
C27 Fe1 C20 111.2(9) . . ?
C25 Fe1 C28 69.7(10) . . ?
C26 Fe1 C28 67.7(9) . . ?
C24 Fe1 C28 42.9(8) . . ?
C23 Fe1 C28 139.6(9) . . ?
C22 Fe1 C28 178.6(9) . . ?
C19 Fe1 C28 110.9(8) . . ?
C27 Fe1 C28 41.0(8) . . ?
C20 Fe1 C28 110.8(9) . . ?
C25 Fe1 C21 136.8(9) . . ?
C26 Fe1 C21 113.6(9) . . ?
C24 Fe1 C21 177.0(10) . . ?
C23 Fe1 C21 68.2(10) . . ?
C22 Fe1 C21 38.9(9) . . ?
C19 Fe1 C21 69.7(7) . . ?
C27 Fe1 C21 111.7(10) . . ?
C20 Fe1 C21 41.8(8) . . ?
C28 Fe1 C21 139.9(10) . . ?
C34 Fe2 C36 68.7(7) . . ?
C34 Fe2 C35 43.1(7) . . ?
C36 Fe2 C35 38.9(8) . . ?
C34 Fe2 C32 144.9(11) . . ?
C36 Fe2 C32 112.2(10) . . ?
C35 Fe2 C32 114.5(11) . . ?
C34 Fe2 C29 109.5(6) . . ?
C36 Fe2 C29 177.4(8) . . ?
C35 Fe2 C29 138.5(7) . . ?
C32 Fe2 C29 68.1(8) . . ?
C34 Fe2 C38 41.6(7) . . ?
C36 Fe2 C38 69.0(9) . . ?
C35 Fe2 C38 70.7(9) . . ?
C32 Fe2 C38 173.5(11) . . ?
C29 Fe2 C38 111.0(8) . . ?
C34 Fe2 C33 111.7(7) . . ?
C36 Fe2 C33 136.2(10) . . ?
C35 Fe2 C33 109.9(8) . . ?
C32 Fe2 C33 41.7(8) . . ?
C29 Fe2 C33 42.4(8) . . ?
C38 Fe2 C33 141.7(8) . . ?
C34 Fe2 C30 138.8(8) . . ?
C36 Fe2 C30 141.7(8) . . ?
C35 Fe2 C30 177.3(9) . . ?
C32 Fe2 C30 62.8(11) . . ?
C29 Fe2 C30 40.9(7) . . ?
C38 Fe2 C30 112.0(9) . . ?
C33 Fe2 C30 67.9(8) . . ?
C34 Fe2 C37 68.9(7) . . ?
C36 Fe2 C37 41.3(9) . . ?
C35 Fe2 C37 68.6(8) . . ?
C32 Fe2 C37 136.4(9) . . ?
C29 Fe2 C37 140.2(9) . . ?
C38 Fe2 C37 40.5(8) . . ?
C33 Fe2 C37 177.2(9) . . ?
C30 Fe2 C37 113.5(8) . . ?
C34 Fe2 C31 178.0(11) . . ?
C36 Fe2 C31 112.3(8) . . ?
C35 Fe2 C31 138.7(9) . . ?
C32 Fe2 C31 36.7(10) . . ?
C29 Fe2 C31 69.6(8) . . ?
C38 Fe2 C31 136.8(10) . . ?
C33 Fe2 C31 68.9(9) . . ?
C30 Fe2 C31 39.4(9) . . ?
C37 Fe2 C31 110.6(9) . . ?
C43 Fe3 C41 66.6(9) . . ?
C43 Fe3 C39 41.5(8) . . ?
C41 Fe3 C39 67.5(8) . . ?
C43 Fe3 C48 142.7(8) . . ?
C41 Fe3 C48 138.4(13) . . ?
C39 Fe3 C48 112.8(8) . . ?
C43 Fe3 C44 110.8(10) . . ?
C41 Fe3 C44 176.4(8) . . ?
C39 Fe3 C44 108.9(8) . . ?
C48 Fe3 C44 42.4(10) . . ?
C43 Fe3 C40 67.8(9) . . ?
C41 Fe3 C40 40.3(9) . . ?
C39 Fe3 C40 40.0(8) . . ?
C48 Fe3 C40 111.6(11) . . ?
C44 Fe3 C40 136.8(7) . . ?
C43 Fe3 C42 39.7(9) . . ?
C41 Fe3 C42 39.1(9) . . ?
C39 Fe3 C42 68.1(7) . . ?
C48 Fe3 C42 177.2(12) . . ?
C44 Fe3 C42 140.3(12) . . ?
C40 Fe3 C42 67.2(9) . . ?
C43 Fe3 C45 111.5(11) . . ?
C41 Fe3 C45 140.5(10) . . ?
C39 Fe3 C45 138.8(10) . . ?
C48 Fe3 C45 68.3(12) . . ?
C44 Fe3 C45 42.3(8) . . ?
C40 Fe3 C45 178.8(10) . . ?
C42 Fe3 C45 112.9(11) . . ?
C43 Fe3 C46 136.8(15) . . ?
C41 Fe3 C46 114.4(9) . . ?
C39 Fe3 C46 177.2(14) . . ?
C48 Fe3 C46 67.3(11) . . ?
C44 Fe3 C46 69.2(8) . . ?
C40 Fe3 C46 142.8(12) . . ?
C42 Fe3 C46 111.9(11) . . ?
C45 Fe3 C46 38.4(12) . . ?
C43 Fe3 C47 174.5(10) . . ?
C41 Fe3 C47 114.1(11) . . ?
C39 Fe3 C47 144.1(10) . . ?
C48 Fe3 C47 40.4(9) . . ?
C44 Fe3 C47 68.7(11) . . ?
C40 Fe3 C47 116.6(11) . . ?
C42 Fe3 C47 137.4(10) . . ?
C45 Fe3 C47 64.2(12) . . ?
C46 Fe3 C47 37.7(12) . . ?
C18 O1 Pd1 119.5(10) . . ?
C6 O3 Pd2 116.8(11) . . ?
C12 O5 Pd3 112.2(10) . . ?
C1 N1 C5 118.7(15) . . ?
C1 N1 Pd1 123.7(12) . . ?
C5 N1 Pd1 117.5(11) . . ?
C7 N2 C11 118.7(14) . . ?
C7 N2 Pd2 122.6(10) . . ?
C11 N2 Pd2 118.7(11) . . ?
C17 N3 C13 116.6(17) . . ?
C17 N3 Pd3 123.1(12) . . ?
C13 N3 Pd3 120.2(14) . . ?
N1 C1 C2 124.2(18) . . ?
C3 C2 C1 121(2) . . ?
C2 C3 C4 115(2) . . ?
C5 C4 C3 120.8(19) . . ?
C5 C4 C6 118.4(17) . . ?
C3 C4 C6 120.7(17) . . ?
C4 C5 N1 120.1(18) . . ?
O3 C6 O4 124.0(14) . . ?
O3 C6 C4 117.9(16) . . ?
O4 C6 C4 118.1(14) . . ?
N2 C7 C8 122.0(15) . . ?
C9 C8 C7 119.2(16) . . ?
C10 C9 C8 116.9(15) . . ?
C9 C10 C11 123.3(14) . . ?
C9 C10 C12 121.6(15) . . ?
C11 C10 C12 115.1(15) . . ?
C10 C11 N2 119.7(15) . . ?
O6 C12 O5 123.7(15) . . ?
O6 C12 C10 118.7(16) . . ?
O5 C12 C10 117.6(15) . . ?
N3 C13 C14 123(2) . . ?
C15 C14 C13 114(2) . . ?
C16 C15 C14 122.3(19) . . ?
C15 C16 C17 117.3(15) . . ?
C15 C16 C18 124.0(15) . . ?
C17 C16 C18 118.5(14) . . ?
N3 C17 C16 124.9(15) . . ?
O1 C18 O2 124.8(15) . . ?
O1 C18 C16 115.4(13) . . ?
O2 C18 C16 119.9(15) . . ?
C23 C19 C20 107.5(17) . . ?
C23 C19 P1 128.3(14) . . ?
C20 C19 P1 124.1(15) . . ?
C23 C19 Fe1 69.2(11) . . ?
C20 C19 Fe1 70.3(10) . . ?
P1 C19 Fe1 123.1(8) . . ?
C19 C20 C21 106.2(19) . . ?
C19 C20 Fe1 68.0(10) . . ?
C21 C20 Fe1 69.5(12) . . ?
C22 C21 C20 106.8(19) . . ?
C22 C21 Fe1 68.8(13) . . ?
C20 C21 Fe1 68.7(10) . . ?
C21 C22 C23 112(2) . . ?
C21 C22 Fe1 72.3(13) . . ?
C23 C22 Fe1 69.7(12) . . ?
C22 C23 C19 107(2) . . ?
C22 C23 Fe1 69.9(13) . . ?
C19 C23 Fe1 69.6(12) . . ?
C25 C24 C28 102(2) . . ?
C25 C24 P2 136.6(19) . . ?
C28 C24 P2 121.3(16) . . ?
C25 C24 Fe1 64.5(15) . . ?
C28 C24 Fe1 70.4(12) . . ?
P2 C24 Fe1 122.7(10) . . ?
C26 C25 C24 114(3) . . ?
C26 C25 Fe1 75.9(19) . . ?
C24 C25 Fe1 72.6(14) . . ?
C25 C26 C27 112(2) . . ?
C25 C26 Fe1 67.3(16) . . ?
C27 C26 Fe1 70.3(12) . . ?
C26 C27 C28 105.1(18) . . ?
C26 C27 Fe1 68.4(12) . . ?
C28 C27 Fe1 70.9(11) . . ?
C27 C28 C24 107(2) . . ?
C27 C28 Fe1 68.1(12) . . ?
C24 C28 Fe1 66.6(11) . . ?
C30 C29 C33 103.9(17) . . ?
C30 C29 P3 131.4(17) . . ?
C33 C29 P3 124.7(13) . . ?
C30 C29 Fe2 69.9(10) . . ?
C33 C29 Fe2 69.1(10) . . ?
P3 C29 Fe2 124.6(9) . . ?
C31 C30 C29 113(2) . . ?
C31 C30 Fe2 71.6(13) . . ?
C29 C30 Fe2 69.3(10) . . ?
C32 C31 C30 105(2) . . ?
C32 C31 Fe2 69.9(13) . . ?
C30 C31 Fe2 69.1(11) . . ?
C31 C32 C33 116(3) . . ?
C31 C32 Fe2 73.4(15) . . ?
C33 C32 Fe2 69.5(10) . . ?
C32 C33 C29 102(2) . . ?
C32 C33 Fe2 68.8(12) . . ?
C29 C33 Fe2 68.5(10) . . ?
C38 C34 C35 108.2(15) . . ?
C38 C34 P4 125.0(15) . . ?
C35 C34 P4 126.8(14) . . ?
C38 C34 Fe2 71.8(10) . . ?
C35 C34 Fe2 69.6(10) . . ?
P4 C34 Fe2 124.1(9) . . ?
C36 C35 C34 106(2) . . ?
C36 C35 Fe2 70.0(13) . . ?
C34 C35 Fe2 67.3(11) . . ?
C35 C36 C37 111.9(19) . . ?
C35 C36 Fe2 71.1(12) . . ?
C37 C36 Fe2 71.4(11) . . ?
C38 C37 C36 107.2(17) . . ?
C38 C37 Fe2 69.6(10) . . ?
C36 C37 Fe2 67.3(11) . . ?
C37 C38 C34 106(2) . . ?
C37 C38 Fe2 69.9(11) . . ?
C34 C38 Fe2 66.6(10) . . ?
C40 C39 C43 106.9(17) . . ?
C40 C39 P5 129.3(16) . . ?
C43 C39 P5 123.7(16) . . ?
C40 C39 Fe3 71.3(10) . . ?
C43 C39 Fe3 69.1(10) . . ?
P5 C39 Fe3 124.4(9) . . ?
C39 C40 C41 107(2) . . ?
C39 C40 Fe3 68.7(11) . . ?
C41 C40 Fe3 68.5(11) . . ?
C42 C41 C40 110.5(19) . . ?
C42 C41 Fe3 72.0(13) . . ?
C40 C41 Fe3 71.2(10) . . ?
C41 C42 C43 107(2) . . ?
C41 C42 Fe3 68.8(13) . . ?
C43 C42 Fe3 68.4(12) . . ?
C42 C43 C39 109(2) . . ?
C42 C43 Fe3 71.8(13) . . ?
C39 C43 Fe3 69.4(11) . . ?
C48 C44 C45 102(2) . . ?
C48 C44 P6 126.9(17) . . ?
C45 C44 P6 131(2) . . ?
C48 C44 Fe3 68.4(12) . . ?
C45 C44 Fe3 69.4(12) . . ?
P6 C44 Fe3 124.9(11) . . ?
C46 C45 C44 110(3) . . ?
C46 C45 Fe3 70.8(16) . . ?
C44 C45 Fe3 68.2(12) . . ?
C47 C46 C45 110(2) . . ?
C47 C46 Fe3 72.6(17) . . ?
C45 C46 Fe3 70.8(13) . . ?
C46 C47 C48 110(3) . . ?
C46 C47 Fe3 69.8(17) . . ?
C48 C47 Fe3 67.5(15) . . ?
C47 C48 C44 107(3) . . ?
C47 C48 Fe3 72.2(14) . . ?
C44 C48 Fe3 69.2(14) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1 120.50(16) . . ?
C6A C1A P1 119.33(16) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B P1 117.49(19) . . ?
C2B C1B P1 122.48(19) . . ?
C3B C2B C1B 120.1 . . ?
C4B C3B C2B 119.9 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.1 . . ?
C1B C6B C5B 119.9 . . ?
C2C C1C C6C 120.1 . . ?
C2C C1C P2 122.53(18) . . ?
C6C C1C P2 115.85(18) . . ?
C3C C2C C1C 119.8 . . ?
C2C C3C C4C 120.1 . . ?
C5C C4C C3C 120.1 . . ?
C6C C5C C4C 119.8 . . ?
C5C C6C C1C 120.1 . . ?
C6D C1D C2D 120.1 . . ?
C6D C1D P2 120.2(2) . . ?
C2D C1D P2 119.7(2) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 119.9 . . ?
C3D C4D C5D 120.1 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 119.9 . . ?
C6E C1E C2E 120.2 . . ?
C6E C1E P3 117.89(16) . . ?
C2E C1E P3 121.88(16) . . ?
C3E C2E C1E 119.9 . . ?
C2E C3E C4E 119.9 . . ?
C3E C4E C5E 120.2 . . ?
C6E C5E C4E 119.9 . . ?
C5E C6E C1E 119.8 . . ?
C6F C1F C2F 119.9 . . ?
C6F C1F P3 116.48(18) . . ?
C2F C1F P3 123.63(17) . . ?
C1F C2F C3F 120.3 . . ?
C4F C3F C2F 119.9 . . ?
C3F C4F C5F 119.9 . . ?
C4F C5F C6F 120.3 . . ?
C1F C6F C5F 119.9 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G P4 118.26(17) . . ?
C6G C1G P4 121.48(16) . . ?
C1G C2G C3G 119.8 . . ?
C2G C3G C4G 120.2 . . ?
C5G C4G C3G 120.0 . . ?
C4G C5G C6G 119.8 . . ?
C5G C6G C1G 120.2 . . ?
C2H C1H C6H 120.1 . . ?
C2H C1H P4 119.09(17) . . ?
C6H C1H P4 120.78(17) . . ?
C1H C2H C3H 119.7 . . ?
C2H C3H C4H 120.2 . . ?
C5H C4H C3H 120.1 . . ?
C4H C5H C6H 119.7 . . ?
C5H C6H C1H 120.2 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I P5 121.92(17) . . ?
C6I C1I P5 118.06(17) . . ?
C1I C2I C3I 119.9 . . ?
C2I C3I C4I 120.1 . . ?
C5I C4I C3I 120.0 . . ?
C4I C5I C6I 119.9 . . ?
C5I C6I C1I 120.1 . . ?
C6J C1J C2J 120.3 . . ?
C6J C1J P5 117.28(18) . . ?
C2J C1J P5 122.42(18) . . ?
C3J C2J C1J 119.9 . . ?
C2J C3J C4J 119.9 . . ?
C3J C4J C5J 120.3 . . ?
C6J C5J C4J 119.9 . . ?
C5J C6J C1J 119.9 . . ?
C2K C1K C6K 120.1 . . ?
C2K C1K P6 118.51(18) . . ?
C6K C1K P6 121.29(18) . . ?
C3K C2K C1K 119.8 . . ?
C2K C3K C4K 120.1 . . ?
C5K C4K C3K 120.1 . . ?
C6K C5K C4K 119.8 . . ?
C5K C6K C1K 120.1 . . ?
C6L C1L C2L 119.9 . . ?
C6L C1L P6 120.7(2) . . ?
C2L C1L P6 119.4(2) . . ?
C1L C2L C3L 120.1 . . ?
C4L C3L C2L 120.0 . . ?
C3L C4L C5L 119.9 . . ?
C4L C5L C6L 120.1 . . ?
C1L C6L C5L 120.0 . . ?
Cl3A C1S Cl2A 111.5(10) . . ?
Cl3A C1S Cl1A 109.1(10) . . ?
Cl2A C1S Cl1A 110.0(10) . . ?
Cl4B C2S Cl2B 109.2(16) . . ?
Cl4B C2S Cl3B 108.9(15) . . ?
Cl2B C2S Cl3B 111.1(12) . . ?
Cl3C C3S Cl2C 123(3) . . ?
Cl3C C3S Cl1C 104(2) . . ?
Cl2C C3S Cl1C 105(2) . . ?
F1 C1X F3 107(2) . . ?
F1 C1X F2 101.7(17) . . ?
F3 C1X F2 110(2) . . ?
F1 C1X S1 115.3(19) . . ?
F3 C1X S1 111.1(15) . . ?
F2 C1X S1 111.0(15) . . ?
O7 S1 O9 113.8(11) . . ?
O7 S1 O8 115.7(9) . . ?
O9 S1 O8 114.6(11) . . ?
O7 S1 C1X 101.8(9) . . ?
O9 S1 C1X 105.0(12) . . ?
O8 S1 C1X 103.8(10) . . ?
Cl3D C4S Cl2D 108.0(17) . . ?
Cl3D C4S Cl1D 115.3(17) . . ?
Cl2D C4S Cl1D 116.4(18) . . ?
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 O1 2.084(11) . ?
Pd1 N1 2.087(13) . ?
Pd1 P2 2.253(5) . ?
Pd1 P1 2.311(4) . ?
Pd2 O3 2.087(12) . ?
Pd2 N2 2.102(13) . ?
Pd2 P4 2.272(5) . ?
Pd2 P3 2.291(4) . ?
Pd3 O5 2.080(11) . ?
Pd3 N3 2.090(14) . ?
Pd3 P6 2.273(5) . ?
Pd3 P5 2.277(5) . ?
P1 C19 1.787(16) . ?
P1 C1A 1.789(6) . ?
P1 C1B 1.825(6) . ?
P2 C24 1.76(2) . ?
P2 C1C 1.791(7) . ?
P2 C1D 1.802(6) . ?
P3 C29 1.761(17) . ?
P3 C1E 1.798(5) . ?
P3 C1F 1.809(6) . ?
P4 C34 1.800(15) . ?
P4 C1H 1.816(6) . ?
P4 C1G 1.821(5) . ?
P5 C1I 1.798(6) . ?
P5 C39 1.815(18) . ?
P5 C1J 1.838(6) . ?
P6 C44 1.72(3) . ?
P6 C1K 1.786(8) . ?
P6 C1L 1.826(6) . ?
Fe1 C25 1.90(3) . ?
Fe1 C26 1.99(2) . ?
Fe1 C24 2.00(2) . ?
Fe1 C23 2.01(2) . ?
Fe1 C22 2.01(2) . ?
Fe1 C19 2.016(17) . ?
Fe1 C27 2.019(19) . ?
Fe1 C20 2.048(19) . ?
Fe1 C28 2.06(2) . ?
Fe1 C21 2.06(2) . ?
Fe2 C34 1.988(17) . ?
Fe2 C36 2.007(19) . ?
Fe2 C35 2.02(2) . ?
Fe2 C32 2.05(2) . ?
Fe2 C29 2.052(18) . ?
Fe2 C38 2.06(2) . ?
Fe2 C33 2.059(19) . ?
Fe2 C30 2.06(2) . ?
Fe2 C37 2.061(17) . ?
Fe2 C31 2.09(2) . ?
Fe3 C43 2.01(2) . ?
Fe3 C41 2.018(19) . ?
Fe3 C39 2.019(16) . ?
Fe3 C48 2.03(2) . ?
Fe3 C44 2.05(2) . ?
Fe3 C40 2.052(19) . ?
Fe3 C42 2.06(2) . ?
Fe3 C45 2.06(2) . ?
Fe3 C46 2.06(2) . ?
Fe3 C47 2.10(3) . ?
O1 C18 1.224(19) . ?
O2 C18 1.251(18) . ?
O3 C6 1.24(2) . ?
O4 C6 1.246(19) . ?
O5 C12 1.29(2) . ?
O6 C12 1.22(2) . ?
N1 C1 1.29(2) . ?
N1 C5 1.35(2) . ?
N2 C7 1.31(2) . ?
N2 C11 1.359(19) . ?
N3 C17 1.28(2) . ?
N3 C13 1.31(3) . ?
C1 C2 1.36(3) . ?
C2 C3 1.33(3) . ?
C3 C4 1.44(3) . ?
C4 C5 1.35(2) . ?
C4 C6 1.49(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.37(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.35(2) . ?
C10 C12 1.52(2) . ?
C13 C14 1.44(3) . ?
C14 C15 1.36(3) . ?
C15 C16 1.30(2) . ?
C16 C17 1.40(2) . ?
C16 C18 1.52(2) . ?
C19 C23 1.42(3) . ?
C19 C20 1.45(2) . ?
C20 C21 1.46(3) . ?
C21 C22 1.36(3) . ?
C22 C23 1.39(3) . ?
C24 C25 1.43(3) . ?
C24 C28 1.49(3) . ?
C25 C26 1.23(3) . ?
C26 C27 1.42(3) . ?
C27 C28 1.43(3) . ?
C29 C30 1.44(2) . ?
C29 C33 1.49(3) . ?
C30 C31 1.40(3) . ?
C31 C32 1.31(4) . ?
C32 C33 1.46(3) . ?
C34 C38 1.44(3) . ?
C34 C35 1.47(3) . ?
C35 C36 1.34(3) . ?
C36 C37 1.43(3) . ?
C37 C38 1.42(3) . ?
C39 C40 1.39(3) . ?
C39 C43 1.43(3) . ?
C40 C41 1.40(3) . ?
C41 C42 1.37(3) . ?
C42 C43 1.38(3) . ?
C44 C48 1.47(4) . ?
C44 C45 1.48(3) . ?
C45 C46 1.36(4) . ?
C46 C47 1.34(5) . ?
C47 C48 1.43(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C1B C6B 1.3858 . ?
C1B C2B 1.3895 . ?
C2B C3B 1.3876 . ?
C3B C4B 1.3857 . ?
C4B C5B 1.3895 . ?
C5B C6B 1.3876 . ?
C1C C2C 1.3866 . ?
C1C C6C 1.3916 . ?
C2C C3C 1.3866 . ?
C3C C4C 1.3914 . ?
C4C C5C 1.3868 . ?
C5C C6C 1.3864 . ?
C1D C6D 1.3896 . ?
C1D C2D 1.3914 . ?
C2D C3D 1.3890 . ?
C3D C4D 1.3896 . ?
C4D C5D 1.3913 . ?
C5D C6D 1.3891 . ?
C1E C6E 1.3876 . ?
C1E C2E 1.3892 . ?
C2E C3E 1.3842 . ?
C3E C4E 1.3875 . ?
C4E C5E 1.3891 . ?
C5E C6E 1.3842 . ?
C1F C6F 1.3835 . ?
C1F C2F 1.3892 . ?
C2F C3F 1.3892 . ?
C3F C4F 1.3835 . ?
C4F C5F 1.3892 . ?
C5F C6F 1.3892 . ?
C1G C2G 1.3846 . ?
C1G C6G 1.3899 . ?
C2G C3G 1.3861 . ?
C3G C4G 1.3897 . ?
C4G C5G 1.3844 . ?
C5G C6G 1.3861 . ?
C1H C2H 1.3850 . ?
C1H C6H 1.3916 . ?
C2H C3H 1.3867 . ?
C3H C4H 1.3914 . ?
C4H C5H 1.3852 . ?
C5H C6H 1.3865 . ?
C1I C2I 1.3882 . ?
C1I C6I 1.3915 . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3915 . ?
C4I C5I 1.3882 . ?
C5I C6I 1.3900 . ?
C1J C6J 1.3891 . ?
C1J C2J 1.3892 . ?
C2J C3J 1.3836 . ?
C3J C4J 1.3892 . ?
C4J C5J 1.3892 . ?
C5J C6J 1.3836 . ?
C1K C2K 1.3864 . ?
C1K C6K 1.3904 . ?
C2K C3K 1.3854 . ?
C3K C4K 1.3902 . ?
C4K C5K 1.3865 . ?
C5K C6K 1.3855 . ?
C1L C6L 1.3873 . ?
C1L C2L 1.3892 . ?
C2L C3L 1.3909 . ?
C3L C4L 1.3872 . ?
C4L C5L 1.3894 . ?
C5L C6L 1.3910 . ?
C1S Cl3A 1.730(19) . ?
C1S Cl2A 1.748(19) . ?
C1S Cl1A 1.780(19) . ?
C2S Cl4B 1.70(3) . ?
C2S Cl2B 1.75(3) . ?
C2S Cl3B 1.82(3) . ?
C3S Cl3C 1.53(4) . ?
C3S Cl2C 1.64(4) . ?
C3S Cl1C 1.89(4) . ?
C1X F1 1.28(2) . ?
C1X F3 1.32(3) . ?
C1X F2 1.33(2) . ?
C1X S1 1.80(2) . ?
O7 S1 1.396(14) . ?
O8 S1 1.464(14) . ?
O9 S1 1.432(18) . ?
C4S Cl3D 1.695(19) . ?
C4S Cl2D 1.700(19) . ?
C4S Cl1D 1.712(19) . ?
