#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305759.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_4305759
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            'C41 H32 F3 Fe N O5 P2 Pt S'
_chemical_formula_weight         1020.62
_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                90.288(7)
_cell_angle_beta                 95.555(7)
_cell_angle_gamma                101.068(7)
_cell_formula_units_Z            2
_cell_length_a                   10.387(3)
_cell_length_b                   11.925(4)
_cell_length_c                   15.465(5)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.39
_cell_volume                     1870.6(10)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13142
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.6715
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                7555
_reflns_number_total             8373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_10.cif
_cod_data_source_block           7366_complex_6c
_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        1870.5(10)
_cod_database_code               4305759
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 0.871983(14) 0.731862(13) 0.811062(10) 0.02085(6) Uani 1 1 d . . .
Fe1 Fe 0.61092(6) 0.88999(6) 0.64376(4) 0.02676(14) Uani 1 1 d . . .
P1 P 0.69741(10) 0.80627(9) 0.84452(7) 0.0221(2) Uani 1 1 d . . .
P2 P 0.91909(10) 0.84449(9) 0.69621(7) 0.0217(2) Uani 1 1 d . . .
O1 O 0.8393(3) 0.6215(3) 0.91148(19) 0.0296(7) Uani 1 1 d . . .
O2 O 0.8696(3) 0.4490(3) 0.9538(2) 0.0391(8) Uani 1 1 d . . .
N1 N 1.0204(3) 0.6347(3) 0.7983(2) 0.0229(7) Uani 1 1 d . . .
C1 C 1.1200(4) 0.6477(4) 0.7476(3) 0.0303(10) Uani 1 1 d . . .
H1 H 1.1392 0.7151 0.7174 0.036 Uiso 1 1 calc R . .
C2 C 1.1944(4) 0.5662(4) 0.7385(3) 0.0336(10) Uani 1 1 d . . .
H2 H 1.2625 0.5785 0.7027 0.040 Uiso 1 1 calc R . .
C3 C 1.1671(5) 0.4647(5) 0.7833(3) 0.0424(12) Uani 1 1 d . . .
H3 H 1.2143 0.4069 0.7762 0.051 Uiso 1 1 calc R . .
C4 C 1.0686(5) 0.4516(4) 0.8384(3) 0.0385(11) Uani 1 1 d . . .
H4 H 1.0499 0.3856 0.8703 0.046 Uiso 1 1 calc R . .
C5 C 0.9981(4) 0.5383(4) 0.8454(3) 0.0269(9) Uani 1 1 d . . .
C6 C 0.8941(4) 0.5323(4) 0.9081(3) 0.0276(9) Uani 1 1 d . . .
C7 C 0.5757(4) 0.8067(4) 0.7542(3) 0.0261(9) Uani 1 1 d . . .
C8 C 0.4869(4) 0.8854(5) 0.7387(3) 0.0387(12) Uani 1 1 d . . .
H8 H 0.4793 0.9491 0.7769 0.046 Uiso 1 1 calc R . .
C9 C 0.4122(5) 0.8522(6) 0.6568(4) 0.0479(15) Uani 1 1 d . . .
H9 H 0.3462 0.8920 0.6282 0.058 Uiso 1 1 calc R . .
C10 C 0.4518(5) 0.7562(5) 0.6224(3) 0.0473(15) Uani 1 1 d . . .
H10 H 0.4179 0.7181 0.5663 0.057 Uiso 1 1 calc R . .
C11 C 0.5529(4) 0.7263(4) 0.6820(3) 0.0335(11) Uani 1 1 d . . .
H11 H 0.5989 0.6629 0.6748 0.040 Uiso 1 1 calc R . .
C12 C 0.8064(4) 0.9238(4) 0.6398(3) 0.0255(9) Uani 1 1 d . . .
C13 C 0.7423(4) 0.8941(4) 0.5531(3) 0.0313(10) Uani 1 1 d . . .
H13 H 0.7525 0.8295 0.5167 0.038 Uiso 1 1 calc R . .
C14 C 0.6599(4) 0.9737(4) 0.5312(3) 0.0357(11) Uani 1 1 d . . .
H14 H 0.6012 0.9720 0.4774 0.043 Uiso 1 1 calc R . .
C15 C 0.6728(5) 1.0540(4) 0.6013(3) 0.0382(12) Uani 1 1 d . . .
H15 H 0.6250 1.1171 0.6038 0.046 Uiso 1 1 calc R . .
C16 C 0.7624(4) 1.0243(4) 0.6681(3) 0.0315(10) Uani 1 1 d . . .
H16 H 0.7895 1.0649 0.7242 0.038 Uiso 1 1 calc R . .
C1A C 0.6029(4) 0.7262(4) 0.9251(3) 0.0248(9) Uani 1 1 d . . .
C2A C 0.4767(4) 0.6663(4) 0.9010(3) 0.0312(10) Uani 1 1 d . . .
H2A H 0.4423 0.6625 0.8431 0.037 Uiso 1 1 calc R . .
C3A C 0.4008(5) 0.6113(4) 0.9641(3) 0.0377(11) Uani 1 1 d . . .
H3A H 0.3152 0.5724 0.9480 0.045 Uiso 1 1 calc R . .
C4A C 0.4520(5) 0.6146(4) 1.0497(3) 0.0380(11) Uani 1 1 d . . .
H4A H 0.4013 0.5779 1.0914 0.046 Uiso 1 1 calc R . .
C5A C 0.5794(5) 0.6727(4) 1.0736(3) 0.0370(11) Uani 1 1 d . . .
H5A H 0.6145 0.6744 1.1314 0.044 Uiso 1 1 calc R . .
C6A C 0.6544(4) 0.7282(4) 1.0117(3) 0.0308(10) Uani 1 1 d . . .
H6A H 0.7399 0.7672 1.0281 0.037 Uiso 1 1 calc R . .
C1B C 0.7401(4) 0.9498(4) 0.8929(3) 0.0278(9) Uani 1 1 d . . .
C2B C 0.8703(5) 1.0095(4) 0.9017(3) 0.0361(11) Uani 1 1 d . . .
H2B H 0.9369 0.9760 0.8831 0.043 Uiso 1 1 calc R . .
C3B C 0.9003(5) 1.1198(4) 0.9383(4) 0.0450(13) Uani 1 1 d . . .
H3B H 0.9875 1.1586 0.9450 0.054 Uiso 1 1 calc R . .
C4B C 0.8031(6) 1.1721(5) 0.9647(4) 0.0501(14) Uani 1 1 d . . .
H4B H 0.8236 1.2465 0.9874 0.060 Uiso 1 1 calc R . .
C5B C 0.6750(6) 1.1126(5) 0.9569(4) 0.0469(13) Uani 1 1 d . . .
H5B H 0.6090 1.1473 0.9749 0.056 Uiso 1 1 calc R . .
C6B C 0.6425(5) 1.0027(4) 0.9228(3) 0.0362(11) Uani 1 1 d . . .
H6B H 0.5556 0.9635 0.9196 0.043 Uiso 1 1 calc R . .
C1C C 1.0675(4) 0.9526(4) 0.7222(3) 0.0246(9) Uani 1 1 d . . .
C2C C 1.1495(4) 0.9461(4) 0.7981(3) 0.0289(9) Uani 1 1 d . . .
H2C H 1.1283 0.8863 0.8358 0.035 Uiso 1 1 calc R . .
C3C C 1.2625(4) 1.0284(4) 0.8174(3) 0.0379(11) Uani 1 1 d . . .
H3C H 1.3161 1.0247 0.8687 0.046 Uiso 1 1 calc R . .
C4C C 1.2959(5) 1.1162(5) 0.7606(3) 0.0429(13) Uani 1 1 d . . .
H4C H 1.3740 1.1693 0.7725 0.051 Uiso 1 1 calc R . .
C5C C 1.2129(5) 1.1253(4) 0.6858(3) 0.0421(12) Uani 1 1 d . . .
H5C H 1.2345 1.1853 0.6484 0.051 Uiso 1 1 calc R . .
C6C C 1.0986(4) 1.0450(4) 0.6673(3) 0.0332(10) Uani 1 1 d . . .
H6C H 1.0419 1.0522 0.6182 0.040 Uiso 1 1 calc R . .
C1D C 0.9485(4) 0.7577(4) 0.6049(3) 0.0252(9) Uani 1 1 d . . .
C2D C 1.0413(4) 0.7985(4) 0.5475(3) 0.0337(10) Uani 1 1 d . . .
H2D H 1.0983 0.8685 0.5587 0.040 Uiso 1 1 calc R . .
C3D C 1.0484(5) 0.7337(5) 0.4730(3) 0.0446(13) Uani 1 1 d . . .
H3D H 1.1107 0.7606 0.4349 0.053 Uiso 1 1 calc R . .
C4D C 0.9643(6) 0.6308(5) 0.4556(4) 0.0491(14) Uani 1 1 d . . .
H4D H 0.9697 0.5886 0.4058 0.059 Uiso 1 1 calc R . .
C5D C 0.8715(6) 0.5895(5) 0.5117(4) 0.0474(13) Uani 1 1 d . . .
H5D H 0.8133 0.5205 0.4988 0.057 Uiso 1 1 calc R . .
C6D C 0.8648(5) 0.6509(4) 0.5877(3) 0.0371(11) Uani 1 1 d . . .
H6D H 0.8051 0.6213 0.6268 0.045 Uiso 1 1 calc R . .
S1 S 0.5194(2) 0.37666(19) 0.64249(13) 0.0437(5) Uani 0.65 1 d PDU . .
O3 O 0.4732(5) 0.2781(5) 0.5904(3) 0.0881(18) Uani 1 1 d . A .
O4 O 0.4250(4) 0.3985(4) 0.6978(4) 0.0776(15) Uani 1 1 d . A .
O5 O 0.5568(6) 0.4741(5) 0.5879(3) 0.0945(18) Uani 1 1 d . A .
C17 C 0.6569(8) 0.3648(8) 0.7020(7) 0.080(4) Uani 0.65 1 d PDU A .
F1 F 0.7056(4) 0.4600(4) 0.7566(3) 0.1028(17) Uani 1 1 d D . .
F2 F 0.7561(5) 0.3409(5) 0.6589(4) 0.132(2) Uani 1 1 d D . .
F3 F 0.6279(5) 0.2703(4) 0.7594(3) 0.0964(14) Uani 1 1 d D . .
S1A S 0.6570 0.3649 0.7020 0.050 Uiso 0.35 1 d P A 2
C17A C 0.5185 0.3764 0.6420 0.070 Uiso 0.35 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'
Pt Pt -1.7033 8.3905 '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'
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 Pt1 N1 79.71(12) . . ?
O1 Pt1 P1 88.30(9) . . ?
N1 Pt1 P1 167.77(9) . . ?
O1 Pt1 P2 175.27(9) . . ?
N1 Pt1 P2 95.66(10) . . ?
P1 Pt1 P2 96.28(4) . . ?
C12 Fe1 C7 107.00(16) . . ?
C12 Fe1 C16 42.01(18) . . ?
C7 Fe1 C16 109.68(18) . . ?
C12 Fe1 C11 109.53(18) . . ?
C7 Fe1 C11 41.67(18) . . ?
C16 Fe1 C11 139.74(19) . . ?
C12 Fe1 C8 135.43(19) . . ?
C7 Fe1 C8 41.73(18) . . ?
C16 Fe1 C8 108.9(2) . . ?
C11 Fe1 C8 69.8(2) . . ?
C12 Fe1 C13 41.98(17) . . ?
C7 Fe1 C13 136.17(18) . . ?
C16 Fe1 C13 69.67(19) . . ?
C11 Fe1 C13 109.7(2) . . ?
C8 Fe1 C13 177.26(18) . . ?
C12 Fe1 C9 175.97(19) . . ?
C7 Fe1 C9 69.06(18) . . ?
C16 Fe1 C9 137.7(2) . . ?
C11 Fe1 C9 68.3(2) . . ?
C8 Fe1 C9 40.9(2) . . ?
C13 Fe1 C9 141.6(2) . . ?
C12 Fe1 C10 140.3(2) . . ?
C7 Fe1 C10 69.21(19) . . ?
C16 Fe1 C10 177.5(2) . . ?
C11 Fe1 C10 40.7(2) . . ?
C8 Fe1 C10 68.8(2) . . ?
C13 Fe1 C10 112.7(2) . . ?
C9 Fe1 C10 39.9(2) . . ?
C12 Fe1 C14 69.29(17) . . ?
C7 Fe1 C14 176.17(17) . . ?
C16 Fe1 C14 68.4(2) . . ?
C11 Fe1 C14 137.9(2) . . ?
C8 Fe1 C14 141.7(2) . . ?
C13 Fe1 C14 40.30(19) . . ?
C9 Fe1 C14 114.66(19) . . ?
C10 Fe1 C14 112.9(2) . . ?
C12 Fe1 C15 69.39(18) . . ?
C7 Fe1 C15 140.1(2) . . ?
C16 Fe1 C15 40.47(18) . . ?
C11 Fe1 C15 178.0(2) . . ?
C8 Fe1 C15 112.2(2) . . ?
C13 Fe1 C15 68.3(2) . . ?
C9 Fe1 C15 112.9(2) . . ?
C10 Fe1 C15 139.2(2) . . ?
C14 Fe1 C15 40.2(2) . . ?
C7 P1 C1A 102.81(19) . . ?
C7 P1 C1B 108.2(2) . . ?
C1A P1 C1B 102.6(2) . . ?
C7 P1 Pt1 113.42(15) . . ?
C1A P1 Pt1 113.96(15) . . ?
C1B P1 Pt1 114.68(15) . . ?
C12 P2 C1C 103.1(2) . . ?
C12 P2 C1D 99.1(2) . . ?
C1C P2 C1D 107.30(19) . . ?
C12 P2 Pt1 124.43(13) . . ?
C1C P2 Pt1 111.43(14) . . ?
C1D P2 Pt1 109.82(14) . . ?
C6 O1 Pt1 114.8(3) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Pt1 131.4(3) . . ?
C5 N1 Pt1 110.5(3) . . ?
N1 C1 C2 122.9(4) . . ?
C1 C2 C3 119.4(4) . . ?
C4 C3 C2 118.6(5) . . ?
C3 C4 C5 119.0(5) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 116.0(4) . . ?
C4 C5 C6 121.7(4) . . ?
O2 C6 O1 124.2(4) . . ?
O2 C6 C5 120.0(4) . . ?
O1 C6 C5 115.8(4) . . ?
C11 C7 C8 108.0(4) . . ?
C11 C7 P1 124.1(4) . . ?
C8 C7 P1 127.8(4) . . ?
C11 C7 Fe1 70.3(2) . . ?
C8 C7 Fe1 70.3(2) . . ?
P1 C7 Fe1 124.1(2) . . ?
C9 C8 C7 106.6(5) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 Fe1 68.0(2) . . ?
C10 C9 C8 109.4(5) . . ?
C10 C9 Fe1 70.3(3) . . ?
C8 C9 Fe1 68.9(3) . . ?
C9 C10 C11 108.3(5) . . ?
C9 C10 Fe1 69.7(3) . . ?
C11 C10 Fe1 68.6(2) . . ?
C10 C11 C7 107.6(5) . . ?
C10 C11 Fe1 70.6(3) . . ?
C7 C11 Fe1 68.1(3) . . ?
C16 C12 C13 106.9(4) . . ?
C16 C12 P2 129.4(3) . . ?
C13 C12 P2 123.7(4) . . ?
C16 C12 Fe1 69.9(2) . . ?
C13 C12 Fe1 70.6(2) . . ?
P2 C12 Fe1 124.6(2) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 Fe1 70.8(3) . . ?
C12 C13 Fe1 67.4(2) . . ?
C13 C14 C15 108.9(4) . . ?
C13 C14 Fe1 68.9(2) . . ?
C15 C14 Fe1 69.9(3) . . ?
C16 C15 C14 108.2(4) . . ?
C16 C15 Fe1 68.0(3) . . ?
C14 C15 Fe1 69.9(3) . . ?
C15 C16 C12 108.3(4) . . ?
C15 C16 Fe1 71.5(3) . . ?
C12 C16 Fe1 68.1(2) . . ?
C2A C1A C6A 119.4(4) . . ?
C2A C1A P1 119.9(3) . . ?
C6A C1A P1 120.7(3) . . ?
C1A C2A C3A 119.9(4) . . ?
C4A C3A C2A 120.3(5) . . ?
C3A C4A C5A 119.8(4) . . ?
C4A C5A C6A 120.0(5) . . ?
C5A C6A C1A 120.5(4) . . ?
C2B C1B C6B 118.4(4) . . ?
C2B C1B P1 121.0(4) . . ?
C6B C1B P1 120.6(3) . . ?
C1B C2B C3B 119.9(5) . . ?
C4B C3B C2B 121.1(5) . . ?
C5B C4B C3B 118.9(5) . . ?
C4B C5B C6B 121.4(5) . . ?
C5B C6B C1B 120.2(5) . . ?
C2C C1C C6C 119.3(4) . . ?
C2C C1C P2 120.4(3) . . ?
C6C C1C P2 120.3(3) . . ?
C3C C2C C1C 120.1(4) . . ?
C2C C3C C4C 120.2(5) . . ?
C3C C4C C5C 120.1(4) . . ?
C6C C5C C4C 119.9(5) . . ?
C5C C6C C1C 120.3(5) . . ?
C2D C1D C6D 119.4(4) . . ?
C2D C1D P2 122.3(3) . . ?
C6D C1D P2 118.0(3) . . ?
C1D C2D C3D 119.7(5) . . ?
C4D C3D C2D 120.6(5) . . ?
C3D C4D C5D 120.3(5) . . ?
C4D C5D C6D 120.2(5) . . ?
C5D C6D C1D 119.7(4) . . ?
O3 S1 O4 112.2(3) . . ?
O3 S1 O5 109.7(3) . . ?
O4 S1 O5 110.3(4) . . ?
O3 S1 C17 110.1(4) . . ?
O4 S1 C17 109.4(4) . . ?
O5 S1 C17 104.9(4) . . ?
O3 S1 S1A 110.1(3) . . ?
O4 S1 S1A 109.4(3) . . ?
O5 S1 S1A 104.9(3) . . ?
C17 S1 S1A 0.0(4) . . ?
C17A O3 S1 0.36(10) . . ?
C17A O4 S1 0.47(9) . . ?
C17A O5 S1 0.46(9) . . ?
F2 C17 F1 108.9(6) . . ?
F2 C17 F3 104.3(8) . . ?
F1 C17 F3 105.1(7) . . ?
F2 C17 S1 116.7(7) . . ?
F1 C17 S1 112.4(7) . . ?
F3 C17 S1 108.5(4) . . ?
F2 C17 C17A 116.6(7) . . ?
F1 C17 C17A 112.5(7) . . ?
F3 C17 C17A 108.4(4) . . ?
S1 C17 C17A 0.15(8) . . ?
S1A F1 C17 0.0(4) . . ?
S1A F2 C17 0.0(4) . . ?
C17 F3 S1A 0.0(5) . . ?
F2 S1A F1 108.9(3) . . ?
F2 S1A F3 104.3(3) . . ?
F1 S1A F3 105.1(3) . . ?
F2 S1A S1 116.7(3) . . ?
F1 S1A S1 112.4(2) . . ?
F3 S1A S1 108.5(2) . . ?
F2 S1A C17A 116.6(3) . . ?
F1 S1A C17A 112.5(2) . . ?
F3 S1A C17A 108.4(2) . . ?
S1 S1A C17A 0.15(8) . . ?
O3 C17A O4 112.8(3) . . ?
O3 C17A O5 110.2(3) . . ?
O4 C17A O5 110.4(3) . . ?
O3 C17A C17 109.9(4) . . ?
O4 C17A C17 108.9(4) . . ?
O5 C17A C17 104.4(4) . . ?
O3 C17A S1A 109.9(3) . . ?
O4 C17A S1A 108.9(2) . . ?
O5 C17A S1A 104.4(2) . . ?
C17 C17A S1A 0.0(4) . . ?
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 O1 2.052(3) . ?
Pt1 N1 2.122(3) . ?
Pt1 P1 2.2666(12) . ?
Pt1 P2 2.2667(12) . ?
Fe1 C12 2.000(4) . ?
Fe1 C7 2.008(4) . ?
Fe1 C16 2.024(5) . ?
Fe1 C11 2.038(5) . ?
Fe1 C8 2.039(5) . ?
Fe1 C13 2.043(4) . ?
Fe1 C9 2.056(5) . ?
Fe1 C10 2.064(5) . ?
Fe1 C14 2.069(4) . ?
Fe1 C15 2.070(5) . ?
P1 C7 1.792(4) . ?
P1 C1A 1.821(4) . ?
P1 C1B 1.821(5) . ?
P2 C12 1.806(4) . ?
P2 C1C 1.820(4) . ?
P2 C1D 1.830(4) . ?
O1 C6 1.302(6) . ?
O2 C6 1.224(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.358(5) . ?
C1 C2 1.367(6) . ?
C2 C3 1.393(7) . ?
C3 C4 1.381(7) . ?
C4 C5 1.386(6) . ?
C5 C6 1.512(6) . ?
C7 C11 1.439(7) . ?
C7 C8 1.442(7) . ?
C8 C9 1.431(7) . ?
C9 C10 1.407(9) . ?
C10 C11 1.428(7) . ?
C12 C16 1.442(6) . ?
C12 C13 1.449(6) . ?
C13 C14 1.417(7) . ?
C14 C15 1.422(8) . ?
C15 C16 1.416(6) . ?
C1A C2A 1.382(6) . ?
C1A C6A 1.392(6) . ?
C2A C3A 1.399(6) . ?
C3A C4A 1.376(7) . ?
C4A C5A 1.385(7) . ?
C5A C6A 1.385(6) . ?
C1B C2B 1.396(6) . ?
C1B C6B 1.405(6) . ?
C2B C3B 1.396(7) . ?
C3B C4B 1.376(8) . ?
C4B C5B 1.376(8) . ?
C5B C6B 1.377(7) . ?
C1C C2C 1.393(6) . ?
C1C C6C 1.403(6) . ?
C2C C3C 1.384(6) . ?
C3C C4C 1.385(7) . ?
C4C C5C 1.391(7) . ?
C5C C6C 1.379(6) . ?
C1D C2D 1.394(6) . ?
C1D C6D 1.405(6) . ?
C2D C3D 1.400(7) . ?
C3D C4D 1.371(8) . ?
C4D C5D 1.381(8) . ?
C5D C6D 1.397(7) . ?
S1 O3 1.400(5) . ?
S1 O4 1.421(5) . ?
S1 O5 1.454(5) . ?
S1 C17 1.652(10) . ?
S1 S1A 1.652(2) . ?
O3 C17A 1.393(4) . ?
O4 C17A 1.420(4) . ?
O5 C17A 1.453(5) . ?
C17 F2 1.354(8) . ?
C17 F1 1.394(9) . ?
C17 F3 1.442(10) . ?
C17 C17A 1.663(10) . ?
F1 S1A 1.393(4) . ?
F2 S1A 1.354(4) . ?
F3 S1A 1.443(4) . ?
S1A C17A 1.6634(4) . ?
