#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305752.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_4305752
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            'C45.5 H36.5 Cl7.5 F3 Fe N O5 P2 Pd S'
_chemical_formula_weight         1256.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 104.9660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7213(8)
_cell_length_b                   17.4187(6)
_cell_length_c                   15.0553(5)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.26
_cell_volume                     5249.7(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8367
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1050
_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)+(0.1400P)²+72.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                7583
_reflns_number_total             8574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_03.cif
_cod_data_source_block           7205cc_complex_2a
_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_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C45.50 H36.50 Cl7.50 F3 Fe N O5 P2 Pd S'
_cod_database_code               4305752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Pd1 Pd 0.58908(10) 0.75410(4) 0.39412(10) 0.0294(3) Uani 1 1 d . . .
P1 P 0.5637(2) 0.6688(2) 0.2756(3) 0.0398(11) Uani 1 1 d . . .
P2 P 0.61957(19) 0.6719(2) 0.5149(2) 0.0298(9) Uani 1 1 d . . .
O1 O 0.6172(7) 0.8382(7) 0.4929(7) 0.048(3) Uani 1 1 d U . .
O2 O 0.5098(7) 0.8523(7) 0.4761(8) 0.066(3) Uani 1 1 d U . .
S2 S 0.3305(5) 0.3158(8) 0.2967(7) 0.228(8) Uani 1 1 d DU . .
O1S O 0.3311(14) 0.2995(18) 0.2062(15) 0.269(13) Uani 1 1 d DU . .
O2S O 0.2766(11) 0.3042(16) 0.332(2) 0.228(10) Uani 1 1 d DU . .
O3S O 0.3971(11) 0.2972(15) 0.3659(15) 0.205(9) Uani 1 1 d DU . .
C2S C 0.3432(10) 0.4176(8) 0.3011(14) 0.166(15) Uiso 1 1 d D . .
F2 F 0.3990(11) 0.4266(13) 0.2719(18) 0.228(10) Uani 1 1 d D . .
F3 F 0.2855(11) 0.4393(12) 0.2442(13) 0.205(9) Uani 1 1 d D . .
F1 F 0.3532(13) 0.4327(15) 0.3913(14) 0.269(13) Uani 1 1 d D . .
N1 N 0.5714(4) 1.1558(4) 0.8007(4) 0.032(3) Uani 1 1 d GU . .
C1 C 0.6244(3) 1.1281(4) 0.7692(5) 0.026(3) Uani 1 1 d GU . .
H1 H 0.6671 1.1498 0.7907 0.031 Uiso 1 1 calc R . .
C2 C 0.6141(4) 1.0685(5) 0.7057(6) 0.042(4) Uani 1 1 d GU . .
H2 H 0.6500 1.0498 0.6844 0.050 Uiso 1 1 calc R . .
C3 C 0.5509(4) 1.0365(4) 0.6739(5) 0.038(3) Uani 1 1 d GU . .
C4 C 0.4979(3) 1.0642(4) 0.7054(6) 0.041(3) Uani 1 1 d GU . .
H4 H 0.4552 1.0425 0.6839 0.049 Uiso 1 1 calc R . .
C5 C 0.5082(3) 1.1238(5) 0.7689(5) 0.034(3) Uani 1 1 d GU . .
H5 H 0.4724 1.1425 0.7902 0.041 Uiso 1 1 calc R . .
C6 C 0.5722(9) 0.8688(9) 0.5126(11) 0.047(4) Uani 1 1 d U A .
C7 C 0.5822(9) 0.9318(9) 0.5833(10) 0.047(4) Uani 1 1 d U . .
H7 H 0.6268 0.9442 0.6120 0.056 Uiso 1 1 calc R A .
C8 C 0.5385(8) 0.9704(8) 0.6096(9) 0.044(3) Uani 1 1 d U A .
H8 H 0.4937 0.9556 0.5858 0.053 Uiso 1 1 calc R . .
C1A C 0.5837(3) 0.7069(3) 0.1738(3) 0.030(3) Uiso 1 1 d G A .
C2A C 0.5355(3) 0.7382(3) 0.1009(3) 0.036(3) Uiso 1 1 d G . .
H2A H 0.4900 0.7345 0.0998 0.043 Uiso 1 1 calc R A .
C3A C 0.5545(3) 0.7749(4) 0.0296(3) 0.048(3) Uiso 1 1 d G A .
H3A H 0.5219 0.7960 -0.0196 0.057 Uiso 1 1 calc R . .
C4A C 0.6217(4) 0.7803(4) 0.0312(4) 0.074(5) Uiso 1 1 d G . .
H4A H 0.6345 0.8051 -0.0170 0.089 Uiso 1 1 calc R A .
C5A C 0.6699(3) 0.7490(4) 0.1041(4) 0.073(5) Uiso 1 1 d G A .
H5A H 0.7154 0.7527 0.1051 0.088 Uiso 1 1 calc R . .
C6A C 0.6509(3) 0.7124(4) 0.1753(4) 0.052(4) Uiso 1 1 d G . .
H6A H 0.6836 0.6912 0.2246 0.063 Uiso 1 1 calc R A .
C1B C 0.4705(3) 0.6519(3) 0.2398(4) 0.050(4) Uiso 1 1 d G A .
C2B C 0.4304(2) 0.6828(4) 0.2920(4) 0.079(6) Uiso 1 1 d G . .
H2B H 0.4497 0.7121 0.3446 0.094 Uiso 1 1 calc R A .
C3B C 0.3618(2) 0.6704(5) 0.2663(5) 0.100 Uiso 1 1 d G A .
H3B H 0.3347 0.6913 0.3016 0.120 Uiso 1 1 calc R . .
C4B C 0.3333(3) 0.6271(6) 0.1886(5) 0.135(11) Uiso 1 1 d G . .
H4B H 0.2869 0.6187 0.1712 0.162 Uiso 1 1 calc R A .
C5B C 0.3733(3) 0.5962(5) 0.1364(4) 0.124(10) Uiso 1 1 d G A .
H5B H 0.3540 0.5669 0.0838 0.149 Uiso 1 1 calc R . .
C6B C 0.4419(3) 0.6086(4) 0.1620(4) 0.068(5) Uiso 1 1 d G . .
H6B H 0.4690 0.5877 0.1268 0.082 Uiso 1 1 calc R A .
C1C C 0.5861(3) 0.7036(4) 0.6087(3) 0.033(3) Uiso 1 1 d G A .
C2C C 0.5243(4) 0.6702(4) 0.6030(4) 0.086(6) Uiso 1 1 d G . .
H2C H 0.5052 0.6370 0.5540 0.103 Uiso 1 1 calc R A .
C3C C 0.4905(4) 0.6861(5) 0.6695(4) 0.119(9) Uiso 1 1 d G A .
H3C H 0.4486 0.6635 0.6656 0.142 Uiso 1 1 calc R . .
C4C C 0.5186(4) 0.7352(5) 0.7419(4) 0.150 Uiso 1 1 d G . .
H4C H 0.4958 0.7459 0.7869 0.180 Uiso 1 1 calc R A .
C5C C 0.5805(4) 0.7686(5) 0.7477(4) 0.085(6) Uiso 1 1 d G A .
H5C H 0.5995 0.8018 0.7966 0.103 Uiso 1 1 calc R . .
C6C C 0.6143(4) 0.7528(4) 0.6811(3) 0.071(5) Uiso 1 1 d G . .
H6C H 0.6561 0.7753 0.6850 0.085 Uiso 1 1 calc R A .
C1D C 0.7090(3) 0.6861(4) 0.5648(3) 0.064(5) Uiso 1 1 d G A .
C2D C 0.7446(3) 0.7236(4) 0.5112(4) 0.081(6) Uiso 1 1 d G . .
H2D H 0.7219 0.7475 0.4560 0.097 Uiso 1 1 calc R A .
C3D C 0.8140(3) 0.7257(5) 0.5392(4) 0.104(8) Uiso 1 1 d G A .
H3D H 0.8382 0.7511 0.5030 0.125 Uiso 1 1 calc R . .
C4D C 0.8477(3) 0.6904(6) 0.6208(5) 0.131(11) Uiso 1 1 d G . .
H4D H 0.8946 0.6919 0.6398 0.157 Uiso 1 1 calc R A .
C5D C 0.8120(3) 0.6530(6) 0.6745(4) 0.177(16) Uiso 1 1 d G A .
H5D H 0.8348 0.6291 0.7297 0.213 Uiso 1 1 calc R . .
C6D C 0.7426(3) 0.6508(4) 0.6464(4) 0.132(11) Uiso 1 1 d G . .
H6D H 0.7185 0.6255 0.6827 0.158 Uiso 1 1 calc R A .
Fe1 Fe 0.5985(3) 0.50714(19) 0.3908(3) 0.0328(11) Uani 0.601(8) 1 d P A 1
C11 C 0.5997(4) 0.5735(4) 0.2832(4) 0.020 Uiso 0.601(8) 1 d PG A 1
C12 C 0.5708(4) 0.5004(5) 0.2569(3) 0.030 Uiso 0.601(8) 1 d PG A 1
H12 H 0.5248 0.4907 0.2191 0.036 Uiso 0.601(8) 1 calc PR A 1
C13 C 0.6205(4) 0.4437(4) 0.2901(4) 0.030 Uiso 0.601(8) 1 d PG A 1
H13 H 0.6145 0.3876 0.2821 0.036 Uiso 0.601(8) 1 calc PR A 1
C14 C 0.6801(3) 0.4819(4) 0.3370(4) 0.030 Uiso 0.601(8) 1 d PG A 1
H14 H 0.7222 0.4568 0.3705 0.036 Uiso 0.601(8) 1 calc PR A 1
C15 C 0.6673(4) 0.5621(3) 0.3327(4) 0.030 Uiso 0.601(8) 1 d PG A 1
H15 H 0.6991 0.6027 0.3622 0.036 Uiso 0.601(8) 1 calc PR A 1
C16 C 0.5948(5) 0.5708(3) 0.5002(4) 0.030 Uiso 0.601(8) 1 d PG A 1
C17 C 0.6366(4) 0.5063(4) 0.5299(3) 0.030 Uiso 0.601(8) 1 d PG A 1
H17 H 0.6846 0.5079 0.5630 0.036 Uiso 0.601(8) 1 calc PR A 1
C18 C 0.5974(5) 0.4390(4) 0.5054(5) 0.030 Uiso 0.601(8) 1 d PG A 1
H18 H 0.6136 0.3854 0.5159 0.036 Uiso 0.601(8) 1 calc PR A 1
C19 C 0.5312(4) 0.4619(5) 0.4605(6) 0.030 Uiso 0.601(8) 1 d PG A 1
H19 H 0.4936 0.4269 0.4338 0.036 Uiso 0.601(8) 1 calc PR A 1
C20 C 0.5286(4) 0.5444(5) 0.4572(6) 0.030 Uiso 0.601(8) 1 d PG A 1
H20 H 0.4888 0.5765 0.4309 0.036 Uiso 0.601(8) 1 calc PR A 1
Fe2 Fe 0.6353(3) 0.5122(2) 0.4038(3) 0.0244(13) Uani 0.399(8) 1 d PG A 2
C21 C 0.6269(5) 0.5867(4) 0.2967(4) 0.020 Uiso 0.399(8) 1 d PG A 2
C22 C 0.6965(4) 0.5794(4) 0.3377(5) 0.035 Uiso 0.399(8) 1 d PG A 2
H22 H 0.7271 0.6213 0.3664 0.042 Uiso 0.399(8) 1 calc PR A 2
C23 C 0.7142(4) 0.5011(5) 0.3319(5) 0.035 Uiso 0.399(8) 1 d PG A 2
H23 H 0.7590 0.4787 0.3576 0.042 Uiso 0.399(8) 1 calc PR A 2
C24 C 0.6556(4) 0.4601(4) 0.2873(4) 0.035 Uiso 0.399(8) 1 d PG A 2
H24 H 0.6529 0.4045 0.2731 0.042 Uiso 0.399(8) 1 calc PR A 2
C25 C 0.6016(4) 0.5130(4) 0.2655(3) 0.035 Uiso 0.399(8) 1 d PG A 2
H25 H 0.5554 0.5013 0.2299 0.042 Uiso 0.399(8) 1 calc PR A 2
C26 C 0.6221(5) 0.5692(4) 0.5090(4) 0.035 Uiso 0.399(8) 1 d PG A 2
C27 C 0.6710(4) 0.5124(5) 0.5455(3) 0.035 Uiso 0.399(8) 1 d PG A 2
H27 H 0.7177 0.5223 0.5804 0.042 Uiso 0.399(8) 1 calc PR A 2
C28 C 0.6399(5) 0.4393(4) 0.5284(4) 0.035 Uiso 0.399(8) 1 d PG A 2
H28 H 0.6627 0.3891 0.5419 0.042 Uiso 0.399(8) 1 calc PR A 2
C29 C 0.5719(5) 0.4509(4) 0.4813(5) 0.035 Uiso 0.399(8) 1 d PG A 2
H29 H 0.5389 0.4101 0.4565 0.042 Uiso 0.399(8) 1 calc PR A 2
C30 C 0.5609(4) 0.5311(4) 0.4693(4) 0.035 Uiso 0.399(8) 1 d PG A 2
H30 H 0.5174 0.5562 0.4421 0.042 Uiso 0.399(8) 1 calc PR A 2
C3X C 0.1989(10) 0.5173(19) 0.4295(14) 0.100 Uiso 0.50 1 d PD B 1
H3X H 0.2056 0.4614 0.4238 0.120 Uiso 0.50 1 calc PR B 1
Cl7 Cl 0.2357(6) 0.5479(8) 0.5390(9) 0.107(4) Uani 0.50 1 d PDU B 1
Cl8 Cl 0.2336(10) 0.5673(13) 0.3548(14) 0.149(8) Uani 0.50 1 d PDU B 1
Cl9 Cl 0.1146(5) 0.5389(5) 0.4046(7) 0.075(3) Uani 0.50 1 d PDU B 1
C2Y C 0.9060(12) 0.5988(18) 0.3570(15) 0.100 Uiso 0.50 1 d PD C 2
H2Y H 0.9015 0.6550 0.3469 0.120 Uiso 0.50 1 calc PR C 2
Cl4 Cl 0.9866(8) 0.5687(8) 0.3683(12) 0.136(6) Uani 0.50 1 d PDU C 2
Cl5 Cl 0.8498(11) 0.5483(17) 0.2710(9) 0.194(10) Uani 0.50 1 d PDU C 2
Cl6 Cl 0.8883(9) 0.5722(10) 0.4583(8) 0.144(7) Uani 0.50 1 d PDU C 2
C3Y C 0.2495(13) 0.5351(14) 0.4188(15) 0.100 Uiso 0.50 1 d PD D 2
H3Y H 0.2776 0.5011 0.3918 0.120 Uiso 0.50 1 calc PR D 2
Cl9A Cl 0.1963(12) 0.4844(12) 0.4694(11) 0.182(10) Uani 0.50 1 d PDU D 2
Cl7A Cl 0.2963(8) 0.5912(7) 0.5082(10) 0.122(6) Uani 0.50 1 d PDU D 2
Cl8A Cl 0.2006(9) 0.5973(9) 0.3382(9) 0.105(5) Uani 0.50 1 d PDU D 2
C1X C 0.3108(10) 0.8227(15) 0.5187(17) 0.100 Uiso 0.50 1 d PD E 1
H1X H 0.3129 0.7861 0.5697 0.120 Uiso 1 1 calc R E 1
Cl3 Cl 0.2928(11) 0.9157(12) 0.5442(12) 0.208(14) Uani 0.50 1 d PD E 1
Cl2 Cl 0.3870(6) 0.8335(10) 0.4900(11) 0.196(8) Uani 0.75 1 d PD E 1
Cl1 Cl 0.2548(7) 0.7952(7) 0.4151(9) 0.167(5) Uani 0.75 1 d PD E 1
C1Z C 0.3169(12) 0.796(2) 0.5189(19) 0.100 Uiso 0.25 1 d PD F 3
Cl3A Cl 0.3376(18) 0.698(2) 0.536(4) 0.21(2) Uiso 0.25 1 d PD F 3
C1W C 0.367(2) 0.809(3) 0.493(3) 0.100 Uiso 0.25 1 d PD G 4
Cl3B Cl 0.335(3) 0.720(2) 0.510(4) 0.200 Uiso 0.25 1 d PD G 4
Cl2B Cl 0.324(3) 0.836(3) 0.382(3) 0.200 Uiso 0.25 1 d PD G 4
Cl1B Cl 0.338(3) 0.871(3) 0.565(3) 0.200 Uiso 0.25 1 d PD G 4
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'
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'
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'
F F 0.0171 0.0103 '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 85.3(3) . 2_574 ?
O1 Pd1 P2 84.4(3) . . ?
N1 Pd1 P2 169.3(2) 2_574 . ?
O1 Pd1 P1 173.8(4) . . ?
N1 Pd1 P1 89.9(2) 2_574 . ?
P2 Pd1 P1 100.14(10) . . ?
C11 P1 C1A 102.0(3) . . ?
C11 P1 C1B 104.5(4) . . ?
C1A P1 C1B 104.8(3) . . ?
C11 P1 C21 18.09(8) . . ?
C1A P1 C21 96.8(3) . . ?
C1B P1 C21 122.5(4) . . ?
C11 P1 Pd1 122.7(3) . . ?
C1A P1 Pd1 111.5(3) . . ?
C1B P1 Pd1 109.7(3) . . ?
C21 P1 Pd1 110.4(3) . . ?
C26 P2 C1C 111.4(3) . . ?
C26 P2 C1D 96.7(4) . . ?
C1C P2 C1D 100.9(3) . . ?
C26 P2 C16 17.38(7) . . ?
C1C P2 C16 103.6(3) . . ?
C1D P2 C16 113.8(4) . . ?
C26 P2 Pd1 126.5(3) . . ?
C1C P2 Pd1 110.4(3) . . ?
C1D P2 Pd1 106.6(3) . . ?
C16 P2 Pd1 119.8(3) . . ?
C6 O1 Pd1 114.2(12) . . ?
O2S S2 O1S 124.0(13) . . ?
O2S S2 O3S 112.9(12) . . ?
O1S S2 O3S 112.8(12) . . ?
O2S S2 C2S 105.0(12) . . ?
O1S S2 C2S 101.5(13) . . ?
O3S S2 C2S 95.0(10) . . ?
F3 C2S F1 118.2(15) . . ?
F3 C2S F2 117.4(15) . . ?
F1 C2S F2 112.6(14) . . ?
F3 C2S S2 99.1(12) . . ?
F1 C2S S2 102.3(13) . . ?
F2 C2S S2 103.5(13) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Pd1 118.5(4) . 2_575 ?
C5 N1 Pd1 121.5(4) . 2_575 ?
N1 C1 C2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 118.2(8) . . ?
C2 C3 C8 121.7(8) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
O1 C6 O2 123.9(16) . . ?
O1 C6 C7 122.4(15) . . ?
O2 C6 C7 113.7(16) . . ?
C8 C7 C6 128.9(17) . . ?
C7 C8 C3 126.6(15) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1 122.4(2) . . ?
C6A C1A P1 117.2(2) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1 119.61(19) . . ?
C6B C1B P1 120.39(19) . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C P2 110.8(2) . . ?
C6C C1C P2 129.1(2) . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P2 117.40(19) . . ?
C6D C1D P2 121.81(19) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C12 Fe1 C11 42.16(13) . . ?
C12 Fe1 C16 145.0(3) . . ?
C11 Fe1 C16 111.0(3) . . ?
C12 Fe1 C13 41.85(13) . . ?
C11 Fe1 C13 69.8(2) . . ?
C16 Fe1 C13 169.6(3) . . ?
C12 Fe1 C17 173.4(3) . . ?
C11 Fe1 C17 139.1(3) . . ?
C16 Fe1 C17 41.12(12) . . ?
C13 Fe1 C17 131.6(3) . . ?
C12 Fe1 C20 117.5(2) . . ?
C11 Fe1 C20 111.6(3) . . ?
C16 Fe1 C20 41.18(11) . . ?
C13 Fe1 C20 148.9(3) . . ?
C17 Fe1 C20 68.84(19) . . ?
C12 Fe1 C15 69.3(2) . . ?
C11 Fe1 C15 40.65(12) . . ?
C16 Fe1 C15 105.5(2) . . ?
C13 Fe1 C15 68.03(18) . . ?
C17 Fe1 C15 108.0(2) . . ?
C20 Fe1 C15 134.4(3) . . ?
C12 Fe1 C18 138.7(3) . . ?
C11 Fe1 C18 179.0(3) . . ?
C16 Fe1 C18 68.1(2) . . ?
C13 Fe1 C18 111.1(3) . . ?
C17 Fe1 C18 40.10(12) . . ?
C20 Fe1 C18 67.74(18) . . ?
C15 Fe1 C18 139.3(3) . . ?
C12 Fe1 C14 68.96(19) . . ?
C11 Fe1 C14 68.19(18) . . ?
C16 Fe1 C14 129.7(2) . . ?
C13 Fe1 C14 40.25(10) . . ?
C17 Fe1 C14 105.0(2) . . ?
C20 Fe1 C14 170.8(3) . . ?
C15 Fe1 C14 39.65(10) . . ?
C18 Fe1 C14 112.3(3) . . ?
C12 Fe1 C19 115.9(2) . . ?
C11 Fe1 C19 140.4(3) . . ?
C16 Fe1 C19 67.99(18) . . ?
C13 Fe1 C19 118.5(3) . . ?
C17 Fe1 C19 67.36(19) . . ?
C20 Fe1 C19 40.31(10) . . ?
C15 Fe1 C19 173.5(3) . . ?
C18 Fe1 C19 39.49(11) . . ?
C14 Fe1 C19 144.8(3) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 P1 131.8(5) . . ?
C15 C11 P1 119.7(5) . . ?
C12 C11 Fe1 67.31(16) . . ?
C15 C11 Fe1 73.14(13) . . ?
P1 C11 Fe1 119.4(4) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 Fe1 70.53(17) . . ?
C13 C12 Fe1 71.63(16) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Fe1 72.95(13) . . ?
C12 C13 Fe1 66.52(16) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Fe1 66.79(15) . . ?
C15 C14 Fe1 69.62(16) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 Fe1 70.74(16) . . ?
C11 C15 Fe1 66.21(16) . . ?
C17 C16 C20 108.9 . . ?
C17 C16 P2 126.4(5) . . ?
C20 C16 P2 124.7(5) . . ?
C17 C16 Fe1 70.78(17) . . ?
C20 C16 Fe1 71.77(13) . . ?
P2 C16 Fe1 124.2(4) . . ?
C18 C17 C16 108.0 . . ?
C18 C17 Fe1 72.27(16) . . ?
C16 C17 Fe1 68.10(16) . . ?
C17 C18 C19 108.0 . . ?
C17 C18 Fe1 67.63(15) . . ?
C19 C18 Fe1 70.38(13) . . ?
C18 C19 C20 108.7 . . ?
C18 C19 Fe1 70.13(15) . . ?
C20 C19 Fe1 68.47(16) . . ?
C16 C20 C19 106.4 . . ?
C16 C20 Fe1 67.04(15) . . ?
C19 C20 Fe1 71.22(16) . . ?
C26 Fe2 C25 138.8 . . ?
C26 Fe2 C21 108.5 . . ?
C25 Fe2 C21 40.9 . . ?
C26 Fe2 C30 41.4 . . ?
C25 Fe2 C30 113.0 . . ?
C21 Fe2 C30 110.7 . . ?
C26 Fe2 C27 41.3 . . ?
C25 Fe2 C27 179.2 . . ?
C21 Fe2 C27 138.4 . . ?
C30 Fe2 C27 67.6 . . ?
C26 Fe2 C24 174.1 . . ?
C25 Fe2 C24 40.2 . . ?
C21 Fe2 C24 67.2 . . ?
C30 Fe2 C24 143.2 . . ?
C27 Fe2 C24 139.7 . . ?
C26 Fe2 C22 108.8 . . ?
C25 Fe2 C22 66.9 . . ?
C21 Fe2 C22 39.5 . . ?
C30 Fe2 C22 137.6 . . ?
C27 Fe2 C22 112.3 . . ?
C24 Fe2 C22 65.3 . . ?
C26 Fe2 C23 136.6 . . ?
C25 Fe2 C23 66.1 . . ?
C21 Fe2 C23 65.7 . . ?
C30 Fe2 C23 175.8 . . ?
C27 Fe2 C23 113.3 . . ?
C24 Fe2 C23 38.5 . . ?
C22 Fe2 C23 38.2 . . ?
C26 Fe2 C29 66.1 . . ?
C25 Fe2 C29 116.5 . . ?
C21 Fe2 C29 140.5 . . ?
C30 Fe2 C29 38.2 . . ?
C27 Fe2 C29 64.3 . . ?
C24 Fe2 C29 119.8 . . ?
C22 Fe2 C29 174.9 . . ?
C23 Fe2 C29 146.0 . . ?
C26 Fe2 C28 66.0 . . ?
C25 Fe2 C28 142.6 . . ?
C21 Fe2 C28 174.3 . . ?
C30 Fe2 C28 64.3 . . ?
C27 Fe2 C28 38.1 . . ?
C24 Fe2 C28 118.4 . . ?
C22 Fe2 C28 142.3 . . ?
C23 Fe2 C28 119.1 . . ?
C29 Fe2 C28 36.9 . . ?
C25 C21 C22 108.0 . . ?
C25 C21 P1 116.4(5) . . ?
C22 C21 P1 135.6(5) . . ?
C25 C21 Fe2 68.6 . . ?
C22 C21 Fe2 74.3 . . ?
P1 C21 Fe2 121.5(3) . . ?
C21 C22 C23 108.0 . . ?
C21 C22 Fe2 66.2 . . ?
C23 C22 Fe2 72.5 . . ?
C24 C23 C22 108.0 . . ?
C24 C23 Fe2 67.8 . . ?
C22 C23 Fe2 69.3 . . ?
C23 C24 C25 108.0 . . ?
C23 C24 Fe2 73.7 . . ?
C25 C24 Fe2 66.4 . . ?
C21 C25 C24 108.0 . . ?
C21 C25 Fe2 70.4 . . ?
C24 C25 Fe2 73.4 . . ?
C27 C26 C30 108.0 . . ?
C27 C26 P2 134.6(5) . . ?
C30 C26 P2 116.9(5) . . ?
C27 C26 Fe2 74.0 . . ?
C30 C26 Fe2 73.6 . . ?
P2 C26 Fe2 124.1(3) . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Fe2 64.7 . . ?
C28 C27 Fe2 77.7 . . ?
C27 C28 C29 108.0 . . ?
C27 C28 Fe2 64.2 . . ?
C29 C28 Fe2 71.4 . . ?
C30 C29 C28 108.0 . . ?
C30 C29 Fe2 64.0 . . ?
C28 C29 Fe2 71.7 . . ?
C29 C30 C26 108.0 . . ?
C29 C30 Fe2 77.8 . . ?
C26 C30 Fe2 65.0 . . ?
Cl7 C3X Cl8 108.4(15) . . ?
Cl7 C3X Cl9 108.2(14) . . ?
Cl8 C3X Cl9 108.5(15) . . ?
Cl4 C2Y Cl6 104.7(14) . . ?
Cl4 C2Y Cl5 111.5(16) . . ?
Cl6 C2Y Cl5 105.5(14) . . ?
Cl9A C3Y Cl7A 103.7(14) . . ?
Cl9A C3Y Cl8A 107.5(15) . . ?
Cl7A C3Y Cl8A 107.3(14) . . ?
Cl3 C1X Cl2 102.4(14) . . ?
Cl3 C1X Cl1 108.8(14) . . ?
Cl2 C1X Cl1 104.0(13) . . ?
Cl3B C1W Cl2B 105.2(16) . . ?
Cl3B C1W Cl1B 104.7(16) . . ?
Cl2B C1W Cl1B 104.4(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
Pd1 O1 2.061(11) . ?
Pd1 N1 2.076(5) 2_574 ?
Pd1 P2 2.273(4) . ?
Pd1 P1 2.277(4) . ?
P1 C11 1.812(7) . ?
P1 C1A 1.815(6) . ?
P1 C1B 1.890(7) . ?
P1 C21 1.910(8) . ?
P2 C26 1.793(7) . ?
P2 C1C 1.812(6) . ?
P2 C1D 1.827(7) . ?
P2 C16 1.831(8) . ?
O1 C6 1.18(2) . ?
O2 C6 1.30(2) . ?
S2 O2S 1.368(16) . ?
S2 O1S 1.395(16) . ?
S2 O3S 1.533(16) . ?
S2 C2S 1.791(10) . ?
C2S F3 1.332(17) . ?
C2S F1 1.346(18) . ?
C2S F2 1.348(18) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 Pd1 2.076(5) 2_575 ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C8 1.483(13) . ?
C4 C5 1.3900 . ?
C6 C7 1.50(2) . ?
C7 C8 1.27(2) . ?
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 C2B 1.3901 . ?
C1B C6B 1.3901 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3899 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3899 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3899 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3901 . ?
C2D C3D 1.3901 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
Fe1 C12 1.952(6) . ?
Fe1 C11 1.995(6) . ?
Fe1 C16 2.003(6) . ?
Fe1 C13 2.020(6) . ?
Fe1 C17 2.039(6) . ?
Fe1 C20 2.067(5) . ?
Fe1 C15 2.086(5) . ?
Fe1 C18 2.100(6) . ?
Fe1 C14 2.101(5) . ?
Fe1 C19 2.103(5) . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 C13 1.4200 . ?
C13 C14 1.4200 . ?
C14 C15 1.4200 . ?
C16 C17 1.4201 . ?
C16 C20 1.4326 . ?
C17 C18 1.4200 . ?
C18 C19 1.4201 . ?
C19 C20 1.4371 . ?
Fe2 C26 1.9475 . ?
Fe2 C25 2.0177 . ?
Fe2 C21 2.0414 . ?
Fe2 C30 2.0615 . ?
Fe2 C27 2.0703 . ?
Fe2 C24 2.1108 . ?
Fe2 C22 2.1474 . ?
Fe2 C23 2.1885 . ?
Fe2 C29 2.2418 . ?
Fe2 C28 2.2468 . ?
C21 C25 1.4199 . ?
C21 C22 1.4200 . ?
C22 C23 1.4201 . ?
C23 C24 1.4199 . ?
C24 C25 1.4200 . ?
C26 C27 1.4200 . ?
C26 C30 1.4200 . ?
C27 C28 1.4200 . ?
C28 C29 1.4201 . ?
C29 C30 1.4200 . ?
C3X Cl7 1.713(19) . ?
C3X Cl8 1.719(19) . ?
C3X Cl9 1.732(19) . ?
C2Y Cl4 1.718(19) . ?
C2Y Cl6 1.722(19) . ?
C2Y Cl5 1.740(19) . ?
C3Y Cl9A 1.73(2) . ?
C3Y Cl7A 1.742(19) . ?
C3Y Cl8A 1.743(19) . ?
C1X Cl3 1.728(19) . ?
C1X Cl2 1.750(19) . ?
C1X Cl1 1.754(19) . ?
C1Z Cl3A 1.75(2) . ?
C1W Cl3B 1.73(2) . ?
C1W Cl2B 1.74(2) . ?
C1W Cl1B 1.75(2) . ?
