#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305762.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_4305762
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            'C50.25 H44.75 Cl1.75 F3 Fe N O5.75 P2 Pt S'
_chemical_formula_weight         1218.60
_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                99.185(2)
_cell_angle_beta                 91.459(2)
_cell_angle_gamma                98.298(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2832(8)
_cell_length_b                   10.6022(8)
_cell_length_c                   23.0540(18)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.24
_cell_volume                     2452.2(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 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31976
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0426
_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)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                8940
_reflns_number_total             11242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_13.cif
_cod_data_source_block           7324_complex_7d
_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_database_code               4305762
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
Pt1 Pt 0.894373(16) -0.015391(17) 0.730216(8) 0.03191(6) Uani 1 1 d . . .
Fe1 Fe 0.48455(6) -0.17539(7) 0.70719(3) 0.04150(17) Uani 1 1 d . . .
Cl1 Cl 1.08421(12) -0.06129(17) 0.68257(6) 0.0640(4) Uani 1 1 d . . .
P1 P 0.77832(11) -0.10589(12) 0.64499(5) 0.0340(3) Uani 1 1 d . . .
P2 P 0.72624(11) 0.03515(11) 0.78578(5) 0.0295(2) Uani 1 1 d . . .
O1 O 1.7033(3) 0.2562(3) 1.08510(15) 0.0519(9) Uani 1 1 d . . .
H1 H 1.7576 0.2884 1.1126 0.078 Uiso 1 1 calc R . .
O2 O 1.6258(3) 0.4441(3) 1.10813(16) 0.0545(9) Uani 1 1 d . . .
N1 N 1.0289(3) 0.0643(4) 0.80045(16) 0.0361(9) Uani 1 1 d . . .
C1 C 1.0762(4) -0.0159(5) 0.8320(2) 0.0377(11) Uani 1 1 d . . .
H1A H 1.0408 -0.1041 0.8244 0.045 Uiso 1 1 calc R . .
C2 C 1.1751(4) 0.0259(4) 0.87527(19) 0.0353(10) Uani 1 1 d . . .
H2 H 1.2055 -0.0335 0.8965 0.042 Uiso 1 1 calc R . .
C3 C 1.2299(4) 0.1557(4) 0.88756(19) 0.0353(10) Uani 1 1 d . . .
C4 C 1.1784(4) 0.2391(5) 0.8543(2) 0.0404(11) Uani 1 1 d . . .
H4 H 1.2105 0.3281 0.8613 0.048 Uiso 1 1 calc R . .
C5 C 1.0807(4) 0.1896(5) 0.8114(2) 0.0400(11) Uani 1 1 d . . .
H5 H 1.0489 0.2462 0.7889 0.048 Uiso 1 1 calc R . .
C6 C 1.3315(4) 0.2027(4) 0.93528(19) 0.0340(10) Uani 1 1 d . . .
C7 C 1.4306(4) 0.1299(5) 0.9453(2) 0.0400(11) Uani 1 1 d . . .
H7 H 1.4335 0.0506 0.9208 0.048 Uiso 1 1 calc R . .
C8 C 1.5240(4) 0.1732(5) 0.9907(2) 0.0399(11) Uani 1 1 d . . .
H8 H 1.5907 0.1237 0.9962 0.048 Uiso 1 1 calc R . .
C9 C 1.5214(4) 0.2887(4) 1.0284(2) 0.0374(11) Uani 1 1 d . . .
C10 C 1.4222(5) 0.3617(5) 1.0189(2) 0.0427(12) Uani 1 1 d . . .
H10 H 1.4181 0.4398 1.0441 0.051 Uiso 1 1 calc R . .
C11 C 1.3304(4) 0.3196(5) 0.9726(2) 0.0395(11) Uani 1 1 d . . .
H11 H 1.2658 0.3708 0.9662 0.047 Uiso 1 1 calc R . .
C12 C 1.6199(5) 0.3396(5) 1.0783(2) 0.0399(11) Uani 1 1 d . . .
C13 C 0.6020(4) -0.1500(5) 0.6405(2) 0.0419(12) Uani 1 1 d . . .
C14 C 0.5317(5) -0.2795(6) 0.6310(2) 0.0637(17) Uani 1 1 d . . .
H14 H 0.5716 -0.3598 0.6273 0.076 Uiso 1 1 calc R . .
C15 C 0.3959(6) -0.2721(9) 0.6284(3) 0.082(2) Uani 1 1 d . . .
H15 H 0.3240 -0.3464 0.6236 0.098 Uiso 1 1 calc R . .
C16 C 0.3798(6) -0.1417(10) 0.6358(2) 0.087(3) Uani 1 1 d . . .
H16 H 0.2947 -0.1084 0.6369 0.104 Uiso 1 1 calc R . .
C17 C 0.5064(5) -0.0651(6) 0.6441(2) 0.0580(15) Uani 1 1 d . . .
H17 H 0.5247 0.0305 0.6503 0.070 Uiso 1 1 calc R . .
C18 C 0.5823(4) -0.0831(4) 0.78220(18) 0.0308(10) Uani 1 1 d . . .
C19 C 0.4465(4) -0.0623(5) 0.7825(2) 0.0382(11) Uani 1 1 d . . .
H19 H 0.4162 0.0227 0.7849 0.046 Uiso 1 1 calc R . .
C20 C 0.3647(5) -0.1813(5) 0.7768(2) 0.0451(12) Uani 1 1 d . . .
H20 H 0.2673 -0.1951 0.7746 0.054 Uiso 1 1 calc R . .
C21 C 0.4475(5) -0.2799(5) 0.7744(2) 0.0514(13) Uani 1 1 d . . .
H21 H 0.4169 -0.3740 0.7697 0.062 Uiso 1 1 calc R . .
C22 C 0.5801(5) -0.2201(5) 0.7776(2) 0.0419(11) Uani 1 1 d . . .
H22 H 0.6582 -0.2651 0.7763 0.050 Uiso 1 1 calc R . .
C1A C 0.8292(5) -0.2594(5) 0.6166(2) 0.0419(12) Uani 1 1 d . . .
C2A C 0.8189(6) -0.3066(5) 0.5566(3) 0.0605(16) Uani 1 1 d . . .
H2A H 0.7904 -0.2566 0.5300 0.073 Uiso 1 1 calc R . .
C3A C 0.8513(8) -0.4292(7) 0.5362(4) 0.099(3) Uani 1 1 d . . .
H3A H 0.8421 -0.4636 0.4959 0.119 Uiso 1 1 calc R . .
C4A C 0.8966(9) -0.4986(7) 0.5758(5) 0.106(3) Uani 1 1 d . . .
H4A H 0.9219 -0.5793 0.5618 0.128 Uiso 1 1 calc R . .
C5A C 0.9063(7) -0.4540(6) 0.6352(4) 0.088(2) Uani 1 1 d . . .
H5A H 0.9352 -0.5040 0.6617 0.106 Uiso 1 1 calc R . .
C6A C 0.8722(5) -0.3327(5) 0.6553(3) 0.0625(16) Uani 1 1 d . . .
H6A H 0.8786 -0.3005 0.6958 0.075 Uiso 1 1 calc R . .
C1B C 0.8066(5) -0.0059(5) 0.5875(2) 0.0398(11) Uani 1 1 d . . .
C2B C 0.7145(6) -0.0171(6) 0.5417(2) 0.0697(18) Uani 1 1 d . . .
H2B H 0.6342 -0.0723 0.5415 0.084 Uiso 1 1 calc R . .
C3B C 0.7389(7) 0.0520(8) 0.4959(3) 0.088(2) Uani 1 1 d . . .
H3B H 0.6758 0.0426 0.4647 0.105 Uiso 1 1 calc R . .
C4B C 0.8548(7) 0.1339(6) 0.4961(3) 0.0691(17) Uani 1 1 d . . .
H4B H 0.8714 0.1805 0.4650 0.083 Uiso 1 1 calc R . .
C5B C 0.9450(6) 0.1474(5) 0.5411(3) 0.0599(15) Uani 1 1 d . . .
H5B H 1.0245 0.2037 0.5412 0.072 Uiso 1 1 calc R . .
C6B C 0.9213(5) 0.0787(5) 0.5873(2) 0.0505(13) Uani 1 1 d . . .
H6B H 0.9842 0.0902 0.6187 0.061 Uiso 1 1 calc R . .
C1C C 0.7770(4) 0.0640(4) 0.86411(18) 0.0310(10) Uani 1 1 d . . .
C2C C 0.8319(5) 0.1869(5) 0.8918(2) 0.0436(12) Uani 1 1 d . . .
H2C H 0.8354 0.2573 0.8715 0.052 Uiso 1 1 calc R . .
C3C C 0.8813(5) 0.2054(5) 0.9492(2) 0.0489(13) Uani 1 1 d . . .
H3C H 0.9190 0.2886 0.9678 0.059 Uiso 1 1 calc R . .
C4C C 0.8757(5) 0.1036(5) 0.9794(2) 0.0456(12) Uani 1 1 d . . .
H4C H 0.9097 0.1171 1.0185 0.055 Uiso 1 1 calc R . .
C5C C 0.8203(5) -0.0187(5) 0.9525(2) 0.0453(12) Uani 1 1 d . . .
H5C H 0.8163 -0.0883 0.9734 0.054 Uiso 1 1 calc R . .
C6C C 0.7705(4) -0.0392(5) 0.8947(2) 0.0398(11) Uani 1 1 d . . .
H6C H 0.7327 -0.1226 0.8764 0.048 Uiso 1 1 calc R . .
C1D C 0.6713(4) 0.1828(4) 0.7719(2) 0.0377(11) Uani 1 1 d . . .
C2D C 0.5881(5) 0.2448(5) 0.8101(2) 0.0504(13) Uani 1 1 d . . .
H2D H 0.5581 0.2090 0.8429 0.060 Uiso 1 1 calc R . .
C3D C 0.5499(6) 0.3600(6) 0.7991(3) 0.0659(17) Uani 1 1 d . . .
H3D H 0.4952 0.4031 0.8250 0.079 Uiso 1 1 calc R . .
C4D C 0.5924(6) 0.4101(5) 0.7504(4) 0.076(2) Uani 1 1 d . . .
H4D H 0.5647 0.4867 0.7427 0.091 Uiso 1 1 calc R . .
C5D C 0.6738(6) 0.3513(6) 0.7132(3) 0.0654(17) Uani 1 1 d . . .
H5D H 0.7029 0.3877 0.6803 0.078 Uiso 1 1 calc R . .
C6D C 0.7139(5) 0.2370(5) 0.7239(2) 0.0477(13) Uani 1 1 d . . .
H6D H 0.7704 0.1963 0.6982 0.057 Uiso 1 1 calc R . .
S1 S 0.97244(12) 0.59491(13) 0.82125(6) 0.0462(3) Uani 1 1 d . . .
O3 O 0.8745(4) 0.6633(4) 0.80079(17) 0.0672(11) Uani 1 1 d . . .
O4 O 0.9725(4) 0.4655(4) 0.79201(19) 0.0785(13) Uani 1 1 d . . .
O5 O 1.1003(3) 0.6744(4) 0.83287(17) 0.0639(11) Uani 1 1 d . . .
C23 C 0.9226(6) 0.5745(5) 0.8942(3) 0.0571(15) Uani 1 1 d . . .
F1 F 0.8049(4) 0.5020(3) 0.89290(18) 0.0885(12) Uani 1 1 d . . .
F2 F 0.9172(4) 0.6868(4) 0.92791(16) 0.0881(12) Uani 1 1 d . . .
F3 F 1.0078(4) 0.5160(4) 0.92138(17) 0.0935(12) Uani 1 1 d . . .
O1S O 0.3495(13) 0.3488(12) 0.6032(6) 0.159(5) Uani 0.745(6) 1 d PDU A 1
C2S C 0.4580(14) 0.2792(13) 0.5802(6) 0.116(5) Uani 0.745(6) 1 d PD A 1
H2S1 H 0.4218 0.1925 0.5597 0.139 Uiso 0.745(6) 1 calc PR A 1
H2S2 H 0.5172 0.2704 0.6128 0.139 Uiso 0.745(6) 1 calc PR A 1
C1S C 0.5318(14) 0.3541(14) 0.5387(6) 0.154(6) Uani 0.745(6) 1 d PD A 1
H1S1 H 0.6002 0.3075 0.5220 0.231 Uiso 0.745(6) 1 calc PR A 1
H1S2 H 0.5714 0.4380 0.5598 0.231 Uiso 0.745(6) 1 calc PR A 1
H1S3 H 0.4718 0.3655 0.5075 0.231 Uiso 0.745(6) 1 calc PR A 1
C3S C 0.2789(19) 0.2831(18) 0.6477(7) 0.180(8) Uani 0.745(6) 1 d PDU A 1
H3S1 H 0.3412 0.2512 0.6726 0.216 Uiso 0.745(6) 1 calc PR A 1
H3S2 H 0.2153 0.2096 0.6284 0.216 Uiso 0.745(6) 1 calc PR A 1
C4S C 0.2060(13) 0.3852(18) 0.6858(8) 0.177(8) Uani 0.745(6) 1 d PD A 1
H4S1 H 0.1559 0.3445 0.7147 0.266 Uiso 0.745(6) 1 calc PR A 1
H4S2 H 0.1468 0.4182 0.6605 0.266 Uiso 0.745(6) 1 calc PR A 1
H4S3 H 0.2701 0.4560 0.7058 0.266 Uiso 0.745(6) 1 calc PR A 1
C5S C 0.329(3) 0.349(3) 0.6485(18) 0.082(9) Uiso 0.255(6) 1 d P A 2
H5S H 0.3759 0.4022 0.6841 0.098 Uiso 0.255(6) 1 calc PR A 2
Cl1S Cl 0.2778(9) 0.1902(10) 0.6624(4) 0.107(4) Uiso 0.255(6) 1 d P A 2
Cl3S Cl 0.4194(19) 0.3530(19) 0.5948(9) 0.150(7) Uiso 0.255(6) 1 d P A 2
Cl2S Cl 0.1995(18) 0.4138(16) 0.6310(8) 0.203(7) Uiso 0.255(6) 1 d P A 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'
Pt Pt -1.7033 8.3905 '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 Pt1 P2 90.55(10) . . ?
N1 Pt1 P1 170.42(10) . . ?
P2 Pt1 P1 98.98(4) . . ?
N1 Pt1 Cl1 82.93(10) . . ?
P2 Pt1 Cl1 173.38(4) . . ?
P1 Pt1 Cl1 87.57(5) . . ?
C17 Fe1 C13 41.5(2) . . ?
C17 Fe1 C18 110.6(2) . . ?
C13 Fe1 C18 107.90(18) . . ?
C17 Fe1 C19 108.0(2) . . ?
C13 Fe1 C19 134.7(2) . . ?
C18 Fe1 C19 41.92(17) . . ?
C17 Fe1 C14 69.5(3) . . ?
C13 Fe1 C14 41.7(2) . . ?
C18 Fe1 C14 136.0(2) . . ?
C19 Fe1 C14 176.4(2) . . ?
C17 Fe1 C22 142.6(2) . . ?
C13 Fe1 C22 112.98(19) . . ?
C18 Fe1 C22 41.61(18) . . ?
C19 Fe1 C22 69.20(19) . . ?
C14 Fe1 C22 111.1(2) . . ?
C17 Fe1 C16 41.1(3) . . ?
C13 Fe1 C16 69.0(2) . . ?
C18 Fe1 C16 141.6(3) . . ?
C19 Fe1 C16 111.9(3) . . ?
C14 Fe1 C16 68.0(3) . . ?
C22 Fe1 C16 176.2(3) . . ?
C17 Fe1 C20 133.7(2) . . ?
C13 Fe1 C20 174.1(2) . . ?
C18 Fe1 C20 69.58(18) . . ?
C19 Fe1 C20 40.04(18) . . ?
C14 Fe1 C20 143.6(2) . . ?
C22 Fe1 C20 68.9(2) . . ?
C16 Fe1 C20 109.4(2) . . ?
C17 Fe1 C15 68.6(3) . . ?
C13 Fe1 C15 69.0(2) . . ?
C18 Fe1 C15 176.4(2) . . ?
C19 Fe1 C15 141.7(2) . . ?
C14 Fe1 C15 40.4(2) . . ?
C22 Fe1 C15 137.2(3) . . ?
C16 Fe1 C15 39.8(3) . . ?
C20 Fe1 C15 113.7(2) . . ?
C17 Fe1 C21 174.6(2) . . ?
C13 Fe1 C21 143.9(2) . . ?
C18 Fe1 C21 69.19(19) . . ?
C19 Fe1 C21 68.1(2) . . ?
C14 Fe1 C21 114.7(2) . . ?
C22 Fe1 C21 40.43(19) . . ?
C16 Fe1 C21 136.1(3) . . ?
C20 Fe1 C21 40.9(2) . . ?
C15 Fe1 C21 112.0(3) . . ?
C13 P1 C1A 100.9(2) . . ?
C13 P1 C1B 102.8(2) . . ?
C1A P1 C1B 106.3(2) . . ?
C13 P1 Pt1 123.02(15) . . ?
C1A P1 Pt1 110.07(17) . . ?
C1B P1 Pt1 112.18(16) . . ?
C18 P2 C1D 106.6(2) . . ?
C18 P2 C1C 102.5(2) . . ?
C1D P2 C1C 105.6(2) . . ?
C18 P2 Pt1 117.99(14) . . ?
C1D P2 Pt1 112.36(16) . . ?
C1C P2 Pt1 110.66(14) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Pt1 118.2(3) . . ?
C5 N1 Pt1 123.2(3) . . ?
N1 C1 C2 122.5(4) . . ?
C1 C2 C3 120.3(4) . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C6 120.9(4) . . ?
C4 C3 C6 122.5(4) . . ?
C5 C4 C3 119.6(4) . . ?
N1 C5 C4 122.8(4) . . ?
C11 C6 C7 117.9(4) . . ?
C11 C6 C3 121.1(4) . . ?
C7 C6 C3 121.0(4) . . ?
C8 C7 C6 120.7(4) . . ?
C7 C8 C9 121.2(4) . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C12 123.3(4) . . ?
C10 C9 C12 118.3(4) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C6 121.4(4) . . ?
O2 C12 O1 123.8(4) . . ?
O2 C12 C9 124.1(5) . . ?
O1 C12 C9 112.1(4) . . ?
C17 C13 C14 107.1(5) . . ?
C17 C13 P1 127.1(4) . . ?
C14 C13 P1 125.8(4) . . ?
C17 C13 Fe1 69.2(3) . . ?
C14 C13 Fe1 69.9(3) . . ?
P1 C13 Fe1 127.1(2) . . ?
C15 C14 C13 108.0(6) . . ?
C15 C14 Fe1 70.9(3) . . ?
C13 C14 Fe1 68.4(3) . . ?
C16 C15 C14 108.5(6) . . ?
C16 C15 Fe1 69.8(4) . . ?
C14 C15 Fe1 68.7(3) . . ?
C15 C16 C17 108.5(5) . . ?
C15 C16 Fe1 70.4(4) . . ?
C17 C16 Fe1 67.8(3) . . ?
C13 C17 C16 107.9(6) . . ?
C13 C17 Fe1 69.4(3) . . ?
C16 C17 Fe1 71.2(4) . . ?
C22 C18 C19 106.2(4) . . ?
C22 C18 P2 125.9(3) . . ?
C19 C18 P2 127.9(3) . . ?
C22 C18 Fe1 69.9(3) . . ?
C19 C18 Fe1 69.6(2) . . ?
P2 C18 Fe1 124.6(2) . . ?
C20 C19 C18 109.4(4) . . ?
C20 C19 Fe1 71.0(3) . . ?
C18 C19 Fe1 68.5(2) . . ?
C19 C20 C21 107.6(4) . . ?
C19 C20 Fe1 69.0(3) . . ?
C21 C20 Fe1 69.7(3) . . ?
C22 C21 C20 108.4(5) . . ?
C22 C21 Fe1 68.8(3) . . ?
C20 C21 Fe1 69.4(3) . . ?
C21 C22 C18 108.4(4) . . ?
C21 C22 Fe1 70.8(3) . . ?
C18 C22 Fe1 68.5(3) . . ?
C6A C1A C2A 119.9(5) . . ?
C6A C1A P1 119.4(4) . . ?
C2A C1A P1 120.6(4) . . ?
C1A C2A C3A 119.4(6) . . ?
C4A C3A C2A 119.1(7) . . ?
C5A C4A C3A 122.1(7) . . ?
C4A C5A C6A 118.4(7) . . ?
C1A C6A C5A 120.9(6) . . ?
C6B C1B C2B 118.2(5) . . ?
C6B C1B P1 121.4(4) . . ?
C2B C1B P1 120.4(4) . . ?
C1B C2B C3B 120.7(6) . . ?
C4B C3B C2B 120.2(6) . . ?
C5B C4B C3B 119.7(6) . . ?
C4B C5B C6B 120.6(6) . . ?
C1B C6B C5B 120.6(5) . . ?
C2C C1C C6C 119.7(4) . . ?
C2C C1C P2 120.3(3) . . ?
C6C C1C P2 119.8(3) . . ?
C3C C2C C1C 119.9(5) . . ?
C4C C3C C2C 120.5(5) . . ?
C3C C4C C5C 120.0(5) . . ?
C4C C5C C6C 120.2(5) . . ?
C5C C6C C1C 119.6(5) . . ?
C6D C1D C2D 119.1(4) . . ?
C6D C1D P2 120.0(4) . . ?
C2D C1D P2 120.9(4) . . ?
C3D C2D C1D 119.7(5) . . ?
C4D C3D C2D 119.6(5) . . ?
C5D C4D C3D 121.4(5) . . ?
C4D C5D C6D 119.6(6) . . ?
C1D C6D C5D 120.6(5) . . ?
O4 S1 O3 116.7(3) . . ?
O4 S1 O5 115.9(3) . . ?
O3 S1 O5 112.6(2) . . ?
O4 S1 C23 103.5(3) . . ?
O3 S1 C23 103.1(3) . . ?
O5 S1 C23 102.6(3) . . ?
F2 C23 F1 108.0(5) . . ?
F2 C23 F3 106.8(5) . . ?
F1 C23 F3 106.9(5) . . ?
F2 C23 S1 111.7(4) . . ?
F1 C23 S1 111.9(4) . . ?
F3 C23 S1 111.3(4) . . ?
C3S O1S C2S 110.8(13) . . ?
O1S C2S C1S 108.7(12) . . ?
O1S C3S C4S 107.2(14) . . ?
Cl3S C5S Cl2S 105(3) . . ?
Cl3S C5S Cl1S 113(2) . . ?
Cl2S C5S Cl1S 110(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
Pt1 N1 2.088(4) . ?
Pt1 P2 2.2536(11) . ?
Pt1 P1 2.2701(12) . ?
Pt1 Cl1 2.3381(12) . ?
Fe1 C17 2.005(6) . ?
Fe1 C13 2.007(5) . ?
Fe1 C18 2.011(4) . ?
Fe1 C19 2.027(4) . ?
Fe1 C14 2.029(5) . ?
Fe1 C22 2.031(5) . ?
Fe1 C16 2.049(6) . ?
Fe1 C20 2.052(4) . ?
Fe1 C15 2.057(6) . ?
Fe1 C21 2.057(5) . ?
P1 C13 1.802(5) . ?
P1 C1A 1.810(5) . ?
P1 C1B 1.830(5) . ?
P2 C18 1.788(4) . ?
P2 C1D 1.810(4) . ?
P2 C1C 1.832(4) . ?
O1 C12 1.340(6) . ?
O2 C12 1.199(6) . ?
N1 C1 1.337(6) . ?
N1 C5 1.340(6) . ?
C1 C2 1.379(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.409(6) . ?
C3 C6 1.471(6) . ?
C4 C5 1.375(6) . ?
C6 C11 1.393(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.376(6) . ?
C8 C9 1.388(6) . ?
C9 C10 1.400(6) . ?
C9 C12 1.492(6) . ?
C10 C11 1.379(6) . ?
C13 C17 1.421(7) . ?
C13 C14 1.437(7) . ?
C14 C15 1.410(8) . ?
C15 C16 1.399(10) . ?
C16 C17 1.422(9) . ?
C18 C22 1.436(6) . ?
C18 C19 1.444(6) . ?
C19 C20 1.397(6) . ?
C20 C21 1.436(7) . ?
C21 C22 1.413(7) . ?
C1A C6A 1.376(7) . ?
C1A C2A 1.390(7) . ?
C2A C3A 1.400(9) . ?
C3A C4A 1.373(11) . ?
C4A C5A 1.371(11) . ?
C5A C6A 1.392(8) . ?
C1B C6B 1.375(7) . ?
C1B C2B 1.379(7) . ?
C2B C3B 1.385(8) . ?
C3B C4B 1.368(9) . ?
C4B C5B 1.350(8) . ?
C5B C6B 1.392(7) . ?
C1C C2C 1.388(6) . ?
C1C C6C 1.389(6) . ?
C2C C3C 1.379(6) . ?
C3C C4C 1.370(7) . ?
C4C C5C 1.380(7) . ?
C5C C6C 1.386(6) . ?
C1D C6D 1.380(7) . ?
C1D C2D 1.398(6) . ?
C2D C3D 1.393(7) . ?
C3D C4D 1.372(9) . ?
C4D C5D 1.357(8) . ?
C5D C6D 1.391(7) . ?
S1 O4 1.429(4) . ?
S1 O3 1.435(4) . ?
S1 O5 1.450(4) . ?
S1 C23 1.807(6) . ?
C23 F2 1.324(6) . ?
C23 F1 1.333(6) . ?
C23 F3 1.341(6) . ?
O1S C3S 1.478(13) . ?
O1S C2S 1.487(15) . ?
C2S C1S 1.492(14) . ?
C3S C4S 1.572(15) . ?
C5S Cl3S 1.57(4) . ?
C5S Cl2S 1.65(4) . ?
C5S Cl1S 1.77(4) . ?
