#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001705.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_7001705
loop_
_publ_author_name
'Teo, Peili'
'Koh, L. L.'
'Hor, T. S. Andy'
_publ_section_title
;
 Na+ and Ca2+ ion selective pyridylcarboxylate rings of Pd(II) and
 Pt(II)
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5637
_journal_paper_doi               10.1039/b821379h
_journal_year                    2009
_chemical_formula_sum            'C84.5 H82.5 F12 Fe2 N2 O8.75 P6 Pt2'
_chemical_formula_weight         2181.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.5460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3878(8)
_cell_length_b                   13.2026(5)
_cell_length_c                   32.0746(12)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.21
_cell_volume                     8625.1(6)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30060
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.3149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9869
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+38.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                8453
_reflns_number_total             9869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821379h.txt
_cod_data_source_block           8007
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      C2/c
_cod_database_code               7001705
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'
'-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
O1W O 0.4752(3) 0.3635(6) 0.6803(2) 0.0671(18) Uani 0.75 1 d P A 1
O2W O 0.5000 0.1926(14) 0.7500 0.150 Uiso 0.75 2 d SP B 1
O2S O 0.5089(9) 0.3695(14) 0.7050(6) 0.048(4) Uiso 0.25 1 d P C 2
C2S C 0.4782(15) 0.271(2) 0.7001(10) 0.065(7) Uiso 0.25 1 d P C 2
Pt1 Pt 0.384750(8) 0.594759(13) 0.648644(5) 0.02333(7) Uani 1 1 d . . .
Fe2 Fe 0.32803(3) 0.38480(5) 0.55329(2) 0.02683(15) Uani 1 1 d . . .
P1 P 0.42594(6) 0.57461(9) 0.58534(4) 0.0237(2) Uani 1 1 d . . .
P2 P 0.28511(6) 0.52287(10) 0.63678(4) 0.0250(2) Uani 1 1 d . . .
N1 N 0.53057(19) 0.6684(3) 0.82816(12) 0.0291(9) Uani 1 1 d . . .
O1 O 0.35207(16) 0.6246(3) 0.70803(10) 0.0307(7) Uani 1 1 d . . .
O2 O 0.41163(19) 0.4939(3) 0.73252(12) 0.0446(9) Uani 1 1 d . . .
C1 C 0.3774(2) 0.5681(4) 0.73726(15) 0.0318(11) Uani 1 1 d . . .
C2 C 0.3638(3) 0.6037(5) 0.78149(16) 0.0403(13) Uani 1 1 d . . .
H2A H 0.3237 0.6448 0.7811 0.048 Uiso 1 1 calc R . .
H2B H 0.3578 0.5453 0.7998 0.048 Uiso 1 1 calc R . .
C3 C 0.4769(2) 0.6178(4) 0.81478(15) 0.0314(11) Uani 1 1 d . . .
H3 H 0.4764 0.5469 0.8173 0.038 Uiso 1 1 calc R . .
C4 C 0.4221(2) 0.6660(4) 0.79728(15) 0.0345(11) Uani 1 1 d . . .
C5 C 0.4240(3) 0.7708(5) 0.79366(19) 0.0500(15) Uani 1 1 d . . .
H5 H 0.3877 0.8060 0.7818 0.060 Uiso 1 1 calc R . .
C6 C 0.4795(3) 0.8229(5) 0.8075(2) 0.0530(16) Uani 1 1 d . . .
H6 H 0.4811 0.8939 0.8054 0.064 Uiso 1 1 calc R . .
C7 C 0.5329(3) 0.7693(4) 0.82438(17) 0.0394(12) Uani 1 1 d . . .
H7 H 0.5711 0.8043 0.8333 0.047 Uiso 1 1 calc R . .
C8 C 0.4153(2) 0.4516(4) 0.56250(15) 0.0256(9) Uani 1 1 d . . .
C9 C 0.4053(2) 0.4245(4) 0.51949(16) 0.0333(11) Uani 1 1 d . . .
H9 H 0.4042 0.4717 0.4955 0.040 Uiso 1 1 calc R . .
C10 C 0.3974(2) 0.3175(4) 0.51738(18) 0.0411(13) Uani 1 1 d . . .
H10 H 0.3879 0.2780 0.4916 0.049 Uiso 1 1 calc R . .
C11 C 0.4023(3) 0.2776(4) 0.55782(19) 0.0411(13) Uani 1 1 d . . .
H11 H 0.3970 0.2055 0.5654 0.049 Uiso 1 1 calc R . .
C12 C 0.4137(2) 0.3590(4) 0.58619(17) 0.0330(11) Uani 1 1 d . . .
H12 H 0.4192 0.3531 0.6169 0.040 Uiso 1 1 calc R . .
C13 C 0.2639(2) 0.4521(4) 0.59039(15) 0.0285(10) Uani 1 1 d . . .
C14 C 0.2487(2) 0.3466(4) 0.58679(16) 0.0345(11) Uani 1 1 d . . .
H14 H 0.2484 0.2973 0.6100 0.041 Uiso 1 1 calc R . .
C15 C 0.2350(2) 0.3248(5) 0.54382(17) 0.0398(13) Uani 1 1 d . . .
H15 H 0.2244 0.2573 0.5319 0.048 Uiso 1 1 calc R . .
C16 C 0.2407(3) 0.4153(5) 0.52104(17) 0.0409(13) Uani 1 1 d . . .
H16 H 0.2346 0.4221 0.4904 0.049 Uiso 1 1 calc R . .
C17 C 0.2583(2) 0.4942(4) 0.54916(15) 0.0324(11) Uani 1 1 d . . .
H17 H 0.2655 0.5659 0.5417 0.039 Uiso 1 1 calc R . .
C1A C 0.2196(2) 0.6156(4) 0.63739(16) 0.0342(11) Uani 1 1 d . . .
C2A C 0.1548(3) 0.5839(5) 0.6305(2) 0.0476(15) Uani 1 1 d . . .
H2A1 H 0.1452 0.5159 0.6240 0.057 Uiso 1 1 calc R . .
C3A C 0.1048(3) 0.6543(6) 0.6334(2) 0.0569(17) Uani 1 1 d . . .
H3A H 0.0609 0.6334 0.6292 0.068 Uiso 1 1 calc R . .
C4A C 0.1184(3) 0.7543(6) 0.6422(2) 0.0594(19) Uani 1 1 d . . .
H4A H 0.0839 0.8010 0.6442 0.071 Uiso 1 1 calc R . .
C5A C 0.1813(3) 0.7857(5) 0.64804(19) 0.0510(15) Uani 1 1 d . . .
H5A H 0.1903 0.8543 0.6537 0.061 Uiso 1 1 calc R . .
C6A C 0.2326(3) 0.7168(4) 0.64575(16) 0.0394(12) Uani 1 1 d . . .
H6A H 0.2762 0.7390 0.6499 0.047 Uiso 1 1 calc R . .
C1B C 0.2711(2) 0.4374(4) 0.67982(16) 0.0349(11) Uani 1 1 d . . .
C2B C 0.2331(3) 0.4669(5) 0.71237(16) 0.0482(16) Uani 1 1 d . . .
H2B1 H 0.2113 0.5296 0.7115 0.058 Uiso 1 1 calc R . .
C3B C 0.2277(4) 0.4033(7) 0.7461(2) 0.069(3) Uani 1 1 d . . .
H3B H 0.2026 0.4237 0.7685 0.083 Uiso 1 1 calc R . .
C4B C 0.2582(4) 0.3107(7) 0.7476(2) 0.078(3) Uani 1 1 d . . .
H4B H 0.2533 0.2677 0.7706 0.093 Uiso 1 1 calc R . .
C5B C 0.2961(4) 0.2810(6) 0.7154(2) 0.068(2) Uani 1 1 d . . .
H5B H 0.3166 0.2172 0.7161 0.082 Uiso 1 1 calc R . .
C6B C 0.3040(3) 0.3454(5) 0.68213(19) 0.0477(15) Uani 1 1 d . . .
H6B H 0.3318 0.3267 0.6608 0.057 Uiso 1 1 calc R . .
C1C C 0.3984(2) 0.6659(4) 0.54618(14) 0.0275(10) Uani 1 1 d . . .
C2C C 0.3484(3) 0.7340(4) 0.55320(17) 0.0385(12) Uani 1 1 d . . .
H2C H 0.3272 0.7325 0.5786 0.046 Uiso 1 1 calc R . .
C3C C 0.3296(3) 0.8039(5) 0.5231(2) 0.0523(16) Uani 1 1 d . . .
H3C H 0.2960 0.8505 0.5280 0.063 Uiso 1 1 calc R . .
C4C C 0.3603(3) 0.8051(5) 0.4857(2) 0.0552(17) Uani 1 1 d . . .
H4C H 0.3468 0.8518 0.4650 0.066 Uiso 1 1 calc R . .
C5C C 0.4097(3) 0.7397(5) 0.47849(18) 0.0468(15) Uani 1 1 d . . .
H5C H 0.4306 0.7423 0.4530 0.056 Uiso 1 1 calc R . .
C6C C 0.4297(3) 0.6695(4) 0.50826(16) 0.0360(12) Uani 1 1 d . . .
H6C H 0.4640 0.6243 0.5031 0.043 Uiso 1 1 calc R . .
C1D C 0.5145(2) 0.5914(4) 0.58764(15) 0.0279(10) Uani 1 1 d . . .
C2D C 0.5396(2) 0.6903(4) 0.58997(16) 0.0320(11) Uani 1 1 d . . .
H2D H 0.5112 0.7463 0.5876 0.038 Uiso 1 1 calc R . .
C3D C 0.6073(3) 0.7047(5) 0.59588(17) 0.0408(13) Uani 1 1 d . . .
H3D H 0.6246 0.7706 0.5981 0.049 Uiso 1 1 calc R . .
C4D C 0.6488(3) 0.6223(5) 0.59852(19) 0.0444(14) Uani 1 1 d . . .
H4D H 0.6943 0.6324 0.6023 0.053 Uiso 1 1 calc R . .
C5D C 0.6244(2) 0.5265(5) 0.59577(18) 0.0413(13) Uani 1 1 d . . .
H5D H 0.6533 0.4709 0.5972 0.050 Uiso 1 1 calc R . .
C6D C 0.5570(2) 0.5099(4) 0.59081(16) 0.0339(11) Uani 1 1 d . . .
H6D H 0.5404 0.4434 0.5896 0.041 Uiso 1 1 calc R . .
P3 P 0.84324(11) 0.51851(16) 0.62889(8) 0.0731(6) Uani 1 1 d D . .
F1 F 0.8356(6) 0.6308(5) 0.6326(3) 0.210(3) Uani 1 1 d D . .
F2 F 0.8024(5) 0.5249(9) 0.5884(2) 0.205(3) Uani 1 1 d D . .
F3 F 0.8461(7) 0.4044(5) 0.6268(4) 0.210(3) Uani 1 1 d D . .
F4 F 0.8794(5) 0.5035(9) 0.6724(2) 0.205(3) Uani 1 1 d D . .
F5 F 0.9036(4) 0.5237(10) 0.6062(4) 0.233(4) Uani 1 1 d D . .
F6 F 0.7800(4) 0.5179(10) 0.6539(3) 0.233(4) Uani 1 1 d D . .
C1S C 0.5302(8) 0.9568(11) 0.5484(4) 0.155(6) Uani 1 1 d . . .
H1S1 H 0.5114 1.0229 0.5422 0.233 Uiso 1 1 calc R . .
H1S2 H 0.5044 0.9050 0.5339 0.233 Uiso 1 1 calc R . .
H1S3 H 0.5750 0.9546 0.5394 0.233 Uiso 1 1 calc R . .
O1S O 0.5300(4) 0.9391(7) 0.5923(3) 0.123(3) Uani 1 1 d . . .
H1S H 0.4916 0.9341 0.5995 0.184 Uiso 1 1 calc R . .
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'
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'
P P 0.1023 0.0942 '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 83.06(14) . 2_656 ?
O1 Pt1 P1 174.88(10) . . ?
N1 Pt1 P1 92.34(11) 2_656 . ?
O1 Pt1 P2 84.94(10) . . ?
N1 Pt1 P2 167.99(11) 2_656 . ?
P1 Pt1 P2 99.63(4) . . ?
C8 Fe2 C13 108.38(19) . . ?
C8 Fe2 C9 41.72(19) . . ?
C13 Fe2 C9 138.1(2) . . ?
C8 Fe2 C17 108.2(2) . . ?
C13 Fe2 C17 41.6(2) . . ?
C9 Fe2 C17 110.0(2) . . ?
C8 Fe2 C12 41.94(19) . . ?
C13 Fe2 C12 109.5(2) . . ?
C9 Fe2 C12 69.4(2) . . ?
C17 Fe2 C12 137.6(2) . . ?
C8 Fe2 C14 138.8(2) . . ?
C13 Fe2 C14 41.3(2) . . ?
C9 Fe2 C14 178.9(2) . . ?
C17 Fe2 C14 69.0(2) . . ?
C12 Fe2 C14 111.6(2) . . ?
C8 Fe2 C16 137.2(2) . . ?
C13 Fe2 C16 68.9(2) . . ?
C9 Fe2 C16 111.0(2) . . ?
C17 Fe2 C16 40.5(2) . . ?
C12 Fe2 C16 178.1(2) . . ?
C14 Fe2 C16 68.0(2) . . ?
C8 Fe2 C10 69.2(2) . . ?
C13 Fe2 C10 177.2(2) . . ?
C9 Fe2 C10 40.8(2) . . ?
C17 Fe2 C10 140.0(2) . . ?
C12 Fe2 C10 67.8(2) . . ?
C14 Fe2 C10 139.9(2) . . ?
C16 Fe2 C10 113.7(2) . . ?
C8 Fe2 C15 176.3(2) . . ?
C13 Fe2 C15 68.9(2) . . ?
C9 Fe2 C15 138.9(2) . . ?
C17 Fe2 C15 68.1(2) . . ?
C12 Fe2 C15 140.9(2) . . ?
C14 Fe2 C15 40.5(2) . . ?
C16 Fe2 C15 39.9(2) . . ?
C10 Fe2 C15 113.6(2) . . ?
C8 Fe2 C11 69.4(2) . . ?
C13 Fe2 C11 138.7(2) . . ?
C9 Fe2 C11 68.3(2) . . ?
C17 Fe2 C11 177.6(2) . . ?
C12 Fe2 C11 40.5(2) . . ?
C14 Fe2 C11 112.8(2) . . ?
C16 Fe2 C11 141.4(2) . . ?
C10 Fe2 C11 39.5(2) . . ?
C15 Fe2 C11 114.3(2) . . ?
C8 P1 C1C 107.0(2) . . ?
C8 P1 C1D 103.2(2) . . ?
C1C P1 C1D 102.9(2) . . ?
C8 P1 Pt1 115.71(15) . . ?
C1C P1 Pt1 115.52(16) . . ?
C1D P1 Pt1 111.06(16) . . ?
C13 P2 C1A 102.1(2) . . ?
C13 P2 C1B 105.5(2) . . ?
C1A P2 C1B 105.7(3) . . ?
C13 P2 Pt1 122.71(15) . . ?
C1A P2 Pt1 111.82(18) . . ?
C1B P2 Pt1 107.65(16) . . ?
C3 N1 C7 119.9(4) . . ?
C3 N1 Pt1 122.3(3) . 2_656 ?
C7 N1 Pt1 117.6(3) . 2_656 ?
C1 O1 Pt1 115.0(3) . . ?
O2 C1 O1 126.1(5) . . ?
O2 C1 C2 119.5(5) . . ?
O1 C1 C2 114.4(5) . . ?
C4 C2 C1 107.8(4) . . ?
N1 C3 C4 122.4(5) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C2 119.6(5) . . ?
C5 C4 C2 122.6(5) . . ?
C6 C5 C4 119.8(5) . . ?
C5 C6 C7 119.2(6) . . ?
N1 C7 C6 120.9(5) . . ?
C9 C8 C12 106.9(4) . . ?
C9 C8 P1 129.1(4) . . ?
C12 C8 P1 124.0(4) . . ?
C9 C8 Fe2 70.1(3) . . ?
C12 C8 Fe2 70.2(3) . . ?
P1 C8 Fe2 123.5(2) . . ?
C10 C9 C8 107.8(5) . . ?
C10 C9 Fe2 71.2(3) . . ?
C8 C9 Fe2 68.2(3) . . ?
C11 C10 C9 109.0(5) . . ?
C11 C10 Fe2 70.6(3) . . ?
C9 C10 Fe2 68.0(3) . . ?
C10 C11 C12 108.2(5) . . ?
C10 C11 Fe2 69.9(3) . . ?
C12 C11 Fe2 68.1(3) . . ?
C11 C12 C8 108.1(5) . . ?
C11 C12 Fe2 71.4(3) . . ?
C8 C12 Fe2 67.8(3) . . ?
C14 C13 C17 107.1(4) . . ?
C14 C13 P2 128.1(4) . . ?
C17 C13 P2 124.8(4) . . ?
C14 C13 Fe2 70.5(3) . . ?
C17 C13 Fe2 69.7(3) . . ?
P2 C13 Fe2 125.6(2) . . ?
C15 C14 C13 107.9(5) . . ?
C15 C14 Fe2 70.5(3) . . ?
C13 C14 Fe2 68.2(3) . . ?
C16 C15 C14 108.3(5) . . ?
C16 C15 Fe2 69.8(3) . . ?
C14 C15 Fe2 69.0(3) . . ?
C15 C16 C17 108.5(5) . . ?
C15 C16 Fe2 70.3(3) . . ?
C17 C16 Fe2 68.5(3) . . ?
C16 C17 C13 108.1(5) . . ?
C16 C17 Fe2 71.0(3) . . ?
C13 C17 Fe2 68.7(3) . . ?
C6A C1A C2A 119.4(5) . . ?
C6A C1A P2 121.3(4) . . ?
C2A C1A P2 119.3(4) . . ?
C3A C2A C1A 118.9(6) . . ?
C4A C3A C2A 121.0(6) . . ?
C5A C4A C3A 120.2(6) . . ?
C4A C5A C6A 120.2(6) . . ?
C1A C6A C5A 120.2(6) . . ?
C2B C1B C6B 119.4(5) . . ?
C2B C1B P2 120.8(5) . . ?
C6B C1B P2 119.6(4) . . ?
C3B C2B C1B 119.3(7) . . ?
C4B C3B C2B 121.3(7) . . ?
C3B C4B C5B 119.7(7) . . ?
C4B C5B C6B 119.7(8) . . ?
C5B C6B C1B 120.6(7) . . ?
C2C C1C C6C 119.1(5) . . ?
C2C C1C P1 121.8(4) . . ?
C6C C1C P1 119.1(4) . . ?
C3C C2C C1C 120.3(5) . . ?
C4C C3C C2C 119.6(6) . . ?
C5C C4C C3C 120.9(5) . . ?
C4C C5C C6C 120.5(5) . . ?
C5C C6C C1C 119.5(5) . . ?
C6D C1D C2D 119.7(4) . . ?
C6D C1D P1 121.7(4) . . ?
C2D C1D P1 118.4(4) . . ?
C3D C2D C1D 119.3(5) . . ?
C4D C3D C2D 120.0(5) . . ?
C5D C4D C3D 120.6(5) . . ?
C4D C5D C6D 120.5(5) . . ?
C1D C6D C5D 119.8(5) . . ?
F5 P3 F1 95.0(7) . . ?
F5 P3 F3 89.4(7) . . ?
F1 P3 F3 175.6(7) . . ?
F5 P3 F2 90.8(6) . . ?
F1 P3 F2 87.5(6) . . ?
F3 P3 F2 92.3(7) . . ?
F5 P3 F6 177.3(8) . . ?
F1 P3 F6 82.6(7) . . ?
F3 P3 F6 93.0(7) . . ?
F2 P3 F6 90.3(6) . . ?
F5 P3 F4 94.4(6) . . ?
F1 P3 F4 95.8(6) . . ?
F3 P3 F4 84.0(6) . . ?
F2 P3 F4 173.6(7) . . ?
F6 P3 F4 84.7(6) . . ?
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
O2S C2S 1.45(4) . ?
Pt1 O1 2.083(3) . ?
Pt1 N1 2.089(4) 2_656 ?
Pt1 P1 2.2473(12) . ?
Pt1 P2 2.2592(12) . ?
Fe2 C8 1.997(4) . ?
Fe2 C13 2.013(5) . ?
Fe2 C9 2.021(5) . ?
Fe2 C17 2.026(5) . ?
Fe2 C12 2.029(5) . ?
Fe2 C14 2.045(5) . ?
Fe2 C16 2.059(5) . ?
Fe2 C10 2.064(5) . ?
Fe2 C15 2.065(5) . ?
Fe2 C11 2.073(5) . ?
P1 C8 1.790(5) . ?
P1 C1C 1.812(5) . ?
P1 C1D 1.818(5) . ?
P2 C13 1.793(5) . ?
P2 C1A 1.812(5) . ?
P2 C1B 1.815(5) . ?
N1 C3 1.336(6) . ?
N1 C7 1.339(7) . ?
N1 Pt1 2.089(4) 2_656 ?
O1 C1 1.288(6) . ?
O2 C1 1.216(6) . ?
C1 C2 1.532(7) . ?
C2 C4 1.514(8) . ?
C3 C4 1.384(7) . ?
C4 C5 1.389(9) . ?
C5 C6 1.380(9) . ?
C6 C7 1.388(8) . ?
C8 C9 1.431(7) . ?
C8 C12 1.441(7) . ?
C9 C10 1.423(8) . ?
C10 C11 1.399(8) . ?
C11 C12 1.420(8) . ?
C13 C14 1.431(7) . ?
C13 C17 1.434(7) . ?
C14 C15 1.423(7) . ?
C15 C16 1.407(8) . ?
C16 C17 1.414(7) . ?
C1A C6A 1.386(8) . ?
C1A C2A 1.395(8) . ?
C2A C3A 1.386(9) . ?
C3A C4A 1.377(11) . ?
C4A C5A 1.352(10) . ?
C5A C6A 1.391(8) . ?
C1B C2B 1.383(8) . ?
C1B C6B 1.388(9) . ?
C2B C3B 1.377(10) . ?
C3B C4B 1.371(12) . ?
C4B C5B 1.375(12) . ?
C5B C6B 1.379(8) . ?
C1C C2C 1.384(7) . ?
C1C C6C 1.399(7) . ?
C2C C3C 1.379(8) . ?
C3C C4C 1.375(9) . ?
C4C C5C 1.354(9) . ?
C5C C6C 1.380(7) . ?
C1D C6D 1.382(7) . ?
C1D C2D 1.403(7) . ?
C2D C3D 1.398(7) . ?
C3D C4D 1.377(8) . ?
C4D C5D 1.361(9) . ?
C5D C6D 1.395(7) . ?
P3 F5 1.459(7) . ?
P3 F1 1.495(7) . ?
P3 F3 1.509(6) . ?
P3 F2 1.514(7) . ?
P3 F6 1.548(7) . ?
P3 F4 1.561(7) . ?
C1S O1S 1.425(13) . ?
