#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001707.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_7001707
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            'C44 H38 Cl4 F3 Fe N O5 P2 Pt S'
_chemical_formula_weight         1204.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.127(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4057(9)
_cell_length_b                   39.184(3)
_cell_length_c                   9.2855(6)
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.29
_cell_volume                     5159.8(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.5095
_exptl_absorpt_correction_T_min  0.3197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.971
_refine_diff_density_min         -2.723
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0818
_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)+(0.1192P)²+42.3437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2332
_reflns_number_gt                7036
_reflns_number_total             9044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821379h.txt
_cod_data_source_block           8167a
_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      P2(1)/c
_cod_database_code               7001707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.57254(4) 0.377237(10) 0.87613(5) 0.0395(2) Uani 1 1 d . . .
Cl1 Cl 0.5734(3) 0.35440(7) 1.1088(3) 0.0506(8) Uani 1 1 d . . .
P1 P 0.5894(3) 0.40090(7) 0.6614(3) 0.0405(7) Uani 1 1 d . . .
P2 P 0.5035(3) 0.32778(7) 0.7864(3) 0.0410(7) Uani 1 1 d . . .
Fe1 Fe 0.40827(14) 0.36194(4) 0.45731(18) 0.0441(4) Uani 1 1 d . . .
N1 N 0.6275(9) 0.4201(3) 0.9914(11) 0.053(3) Uani 1 1 d . . .
O1 O 0.6405(11) 0.5566(4) 1.1203(19) 0.115(6) Uani 1 1 d . . .
O2 O 0.7597(11) 0.5712(3) 1.0188(16) 0.092(4) Uani 1 1 d . . .
H2O H 0.8078 0.5616 1.0012 0.138 Uiso 1 1 calc R . .
C1 C 0.5706(13) 0.4444(3) 1.0261(16) 0.066(4) Uani 1 1 d . . .
H1 H 0.5058 0.4436 0.9871 0.079 Uiso 1 1 calc R . .
C2 C 0.606(2) 0.4711(5) 1.120(2) 0.103(8) Uani 1 1 d . . .
H2 H 0.5642 0.4880 1.1414 0.124 Uiso 1 1 calc R . .
C3 C 0.699(2) 0.4735(5) 1.1810(19) 0.104(9) Uani 1 1 d . . .
C4 C 0.7572(19) 0.4488(6) 1.143(2) 0.100(8) Uani 1 1 d . . .
H4 H 0.8224 0.4497 1.1787 0.120 Uiso 1 1 calc R . .
C5 C 0.7179(14) 0.4214(5) 1.0478(18) 0.081(5) Uani 1 1 d . . .
H5 H 0.7579 0.4040 1.0254 0.098 Uiso 1 1 calc R . .
C6 C 0.737(2) 0.5028(5) 1.281(2) 0.140(12) Uani 1 1 d . . .
H6A H 0.6842 0.5143 1.3157 0.168 Uiso 1 1 calc R . .
H6B H 0.7796 0.4940 1.3668 0.168 Uiso 1 1 calc R . .
C7 C 0.7881(19) 0.5279(5) 1.200(3) 0.148(13) Uani 1 1 d . . .
H7A H 0.8339 0.5406 1.2712 0.178 Uiso 1 1 calc R . .
H7B H 0.8230 0.5154 1.1357 0.178 Uiso 1 1 calc R . .
C8 C 0.7220(18) 0.5526(4) 1.111(2) 0.085(6) Uani 1 1 d . . .
C9 C 0.4812(11) 0.4032(3) 0.5261(13) 0.048(3) Uani 1 1 d . . .
C10 C 0.4745(11) 0.4008(3) 0.3702(13) 0.049(3) Uani 1 1 d . . .
H10 H 0.5270 0.3989 0.3148 0.059 Uiso 1 1 calc R . .
C11 C 0.3787(11) 0.4018(3) 0.3137(15) 0.056(4) Uani 1 1 d . . .
H11 H 0.3502 0.3998 0.2090 0.067 Uiso 1 1 calc R . .
C12 C 0.3276(12) 0.4052(4) 0.4321(18) 0.068(4) Uani 1 1 d . . .
H12 H 0.2581 0.4061 0.4231 0.081 Uiso 1 1 calc R . .
C13 C 0.3918(11) 0.4068(3) 0.5606(14) 0.052(3) Uani 1 1 d . . .
H13 H 0.3768 0.4093 0.6601 0.062 Uiso 1 1 calc R . .
C14 C 0.4456(9) 0.3238(3) 0.5984(12) 0.041(3) Uani 1 1 d . . .
C15 C 0.3462(10) 0.3222(3) 0.5476(14) 0.049(3) Uani 1 1 d . . .
H15 H 0.2968 0.3241 0.6090 0.059 Uiso 1 1 calc R . .
C16 C 0.3305(11) 0.3182(3) 0.3933(14) 0.052(3) Uani 1 1 d . . .
H16 H 0.2679 0.3177 0.3289 0.062 Uiso 1 1 calc R . .
C17 C 0.4173(11) 0.3166(3) 0.3456(15) 0.055(4) Uani 1 1 d . . .
H17 H 0.4261 0.3145 0.2426 0.066 Uiso 1 1 calc R . .
C18 C 0.4916(11) 0.3198(3) 0.4706(12) 0.046(3) Uani 1 1 d . . .
H18 H 0.5603 0.3193 0.4704 0.056 Uiso 1 1 calc R . .
C1A C 0.6804(9) 0.3797(3) 0.5808(14) 0.044(3) Uani 1 1 d . . .
C2A C 0.7079(11) 0.3922(4) 0.4545(15) 0.058(4) Uani 1 1 d . . .
H2A H 0.6774 0.4112 0.4057 0.070 Uiso 1 1 calc R . .
C3A C 0.7815(13) 0.3761(5) 0.4013(16) 0.080(5) Uani 1 1 d . . .
H3A H 0.8011 0.3846 0.3168 0.096 Uiso 1 1 calc R . .
C4A C 0.8243(11) 0.3490(4) 0.4687(18) 0.067(4) Uani 1 1 d . . .
H4A H 0.8730 0.3384 0.4300 0.081 Uiso 1 1 calc R . .
C5A C 0.7987(12) 0.3362(4) 0.5935(19) 0.074(5) Uani 1 1 d . . .
H5A H 0.8304 0.3173 0.6417 0.089 Uiso 1 1 calc R . .
C6A C 0.7253(11) 0.3516(4) 0.6470(16) 0.059(4) Uani 1 1 d . . .
H6A1 H 0.7059 0.3426 0.7307 0.071 Uiso 1 1 calc R . .
C1B C 0.6325(11) 0.4445(3) 0.6807(13) 0.050(3) Uani 1 1 d . . .
C2B C 0.7271(12) 0.4510(4) 0.7293(18) 0.070(4) Uani 1 1 d . . .
H2B H 0.7692 0.4325 0.7482 0.083 Uiso 1 1 calc R . .
C3B C 0.7617(15) 0.4841(4) 0.751(2) 0.089(6) Uani 1 1 d . . .
H3B H 0.8264 0.4881 0.7826 0.107 Uiso 1 1 calc R . .
C4B C 0.6998(16) 0.5106(4) 0.7252(19) 0.085(6) Uani 1 1 d . . .
H4B H 0.7223 0.5331 0.7389 0.102 Uiso 1 1 calc R . .
C5B C 0.6080(16) 0.5053(4) 0.681(2) 0.081(5) Uani 1 1 d . . .
H5B H 0.5674 0.5242 0.6640 0.097 Uiso 1 1 calc R . .
C6B C 0.5697(13) 0.4722(3) 0.6593(16) 0.067(4) Uani 1 1 d . . .
H6B1 H 0.5044 0.4687 0.6313 0.081 Uiso 1 1 calc R . .
C1C C 0.4046(10) 0.3184(3) 0.8788(12) 0.045(3) Uani 1 1 d . . .
C2C C 0.3839(11) 0.2848(3) 0.9184(14) 0.051(3) Uani 1 1 d . . .
H2C H 0.4232 0.2668 0.9006 0.062 Uiso 1 1 calc R . .
C3C C 0.3094(12) 0.2786(4) 0.9805(17) 0.064(4) Uani 1 1 d . . .
H3C H 0.2954 0.2560 1.0035 0.077 Uiso 1 1 calc R . .
C4C C 0.2525(11) 0.3047(4) 1.0114(16) 0.064(4) Uani 1 1 d . . .
H4C H 0.2004 0.3001 1.0565 0.077 Uiso 1 1 calc R . .
C5C C 0.2721(10) 0.3384(4) 0.9759(15) 0.057(4) Uani 1 1 d . . .
H5C H 0.2326 0.3564 0.9941 0.069 Uiso 1 1 calc R . .
C6C C 0.3484(10) 0.3444(3) 0.9153(14) 0.051(3) Uani 1 1 d . . .
H6C H 0.3641 0.3671 0.8970 0.061 Uiso 1 1 calc R . .
C1D C 0.5817(10) 0.2911(3) 0.8097(13) 0.045(3) Uani 1 1 d . . .
C2D C 0.5586(11) 0.2614(3) 0.7296(15) 0.055(4) Uani 1 1 d . . .
H2D H 0.5021 0.2606 0.6613 0.066 Uiso 1 1 calc R . .
C3D C 0.6137(14) 0.2341(3) 0.7466(18) 0.068(4) Uani 1 1 d . . .
H3D H 0.5945 0.2139 0.6954 0.081 Uiso 1 1 calc R . .
C4D C 0.6995(16) 0.2355(4) 0.840(2) 0.082(6) Uani 1 1 d . . .
H4D H 0.7407 0.2167 0.8490 0.098 Uiso 1 1 calc R . .
C5D C 0.7235(12) 0.2648(4) 0.919(2) 0.074(5) Uani 1 1 d . . .
H5D H 0.7817 0.2656 0.9838 0.089 Uiso 1 1 calc R . .
C6D C 0.6671(10) 0.2923(3) 0.9085(14) 0.052(3) Uani 1 1 d . . .
H6D H 0.6844 0.3118 0.9657 0.062 Uiso 1 1 calc R . .
C3S C 0.033(2) 0.4130(10) 0.545(5) 0.115(15) Uiso 0.50 1 d PD A -1
H3S H -0.0048 0.3977 0.4721 0.138 Uiso 0.50 1 calc PR A -1
Cl2 Cl 0.1291(15) 0.3892(4) 0.6331(16) 0.158(7) Uani 0.50 1 d PD A -1
Cl3 Cl 0.067(2) 0.4477(7) 0.449(2) 0.211(12) Uani 0.50 1 d PD A -1
Cl4 Cl -0.0411(12) 0.4277(8) 0.652(3) 0.271(17) Uani 0.50 1 d P A -1
S1 S 0.0066(8) 0.3701(3) 0.1520(14) 0.105(4) Uani 0.50 1 d PD B -1
O3 O 0.016(3) 0.3572(10) 0.297(2) 0.168(16) Uani 0.50 1 d PDU B -1
O4 O 0.0917(16) 0.3719(9) 0.105(4) 0.178(18) Uani 0.50 1 d PDU B -1
O5 O -0.036(2) 0.4032(6) 0.152(4) 0.177(17) Uani 0.50 1 d PDU B -1
C1S C -0.076(2) 0.3444(8) 0.037(3) 0.150 Uiso 0.50 1 d PD B -1
F1 F -0.043(4) 0.3145(8) 0.028(7) 0.38(3) Uani 0.50 1 d PDU B -1
F2 F -0.097(4) 0.3590(15) -0.088(4) 0.38(3) Uani 0.50 1 d PDU B -1
F3 F -0.152(3) 0.343(2) 0.095(7) 0.38(3) Uani 0.50 1 d PDU B -1
S2 S 0.0165(10) 0.4532(4) 0.1023(17) 0.151(7) Uani 0.50 1 d PD C -2
O6 O 0.0910(18) 0.4357(8) 0.058(3) 0.173(16) Uani 0.50 1 d PDU C -2
O7 O -0.0704(18) 0.4408(10) 0.026(3) 0.25(3) Uani 0.50 1 d PDU C -2
O8 O 0.025(2) 0.4885(5) 0.066(3) 0.159(15) Uani 0.50 1 d PDU C -2
C2S C 0.0199(18) 0.4495(7) 0.292(2) 0.130(18) Uiso 0.50 1 d PD C -2
F4 F 0.1030(18) 0.4558(11) 0.363(3) 0.190(19) Uani 0.50 1 d PDU C -2
F5 F -0.004(3) 0.4188(7) 0.324(3) 0.207(17) Uani 0.50 1 d PDU C -2
F6 F -0.038(2) 0.4709(9) 0.336(3) 0.199(16) Uani 0.50 1 d PDU C -2
C4S C -0.0275(14) 0.3554(8) 0.048(2) 0.093(12) Uiso 0.50 1 d PD D -2
H4S H -0.0248 0.3803 0.0324 0.112 Uiso 0.50 1 calc PR D -2
Cl5 Cl 0.0066(11) 0.3346(6) -0.0961(17) 0.162(7) Uani 0.50 1 d PD D -2
Cl6 Cl -0.1422(8) 0.3437(4) 0.0595(19) 0.123(5) Uani 0.50 1 d PD D -2
Cl7 Cl 0.0548(16) 0.3439(6) 0.208(2) 0.187(10) Uani 0.50 1 d PD D -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 P1 91.9(3) . . ?
N1 Pt1 P2 170.0(3) . . ?
P1 Pt1 P2 97.77(11) . . ?
N1 Pt1 Cl1 83.9(3) . . ?
P1 Pt1 Cl1 173.31(13) . . ?
P2 Pt1 Cl1 86.74(11) . . ?
C1B P1 C1A 102.2(6) . . ?
C1B P1 C9 105.0(6) . . ?
C1A P1 C9 109.2(6) . . ?
C1B P1 Pt1 112.8(4) . . ?
C1A P1 Pt1 112.0(4) . . ?
C9 P1 Pt1 114.7(4) . . ?
C14 P2 C1D 102.6(6) . . ?
C14 P2 C1C 99.9(6) . . ?
C1D P2 C1C 107.7(6) . . ?
C14 P2 Pt1 121.8(4) . . ?
C1D P2 Pt1 114.2(5) . . ?
C1C P2 Pt1 109.1(4) . . ?
C9 Fe1 C14 109.5(5) . . ?
C9 Fe1 C18 111.7(6) . . ?
C14 Fe1 C18 42.7(5) . . ?
C9 Fe1 C13 40.5(6) . . ?
C14 Fe1 C13 112.1(5) . . ?
C18 Fe1 C13 142.1(5) . . ?
C9 Fe1 C10 42.0(5) . . ?
C14 Fe1 C10 136.8(6) . . ?
C18 Fe1 C10 108.5(6) . . ?
C13 Fe1 C10 69.1(6) . . ?
C9 Fe1 C12 67.5(6) . . ?
C14 Fe1 C12 141.0(6) . . ?
C18 Fe1 C12 176.3(6) . . ?
C13 Fe1 C12 39.4(6) . . ?
C10 Fe1 C12 68.4(7) . . ?
C9 Fe1 C15 137.5(5) . . ?
C14 Fe1 C15 41.3(5) . . ?
C18 Fe1 C15 69.7(6) . . ?
C13 Fe1 C15 111.6(5) . . ?
C10 Fe1 C15 178.0(6) . . ?
C12 Fe1 C15 113.4(7) . . ?
C9 Fe1 C11 67.9(5) . . ?
C14 Fe1 C11 176.4(6) . . ?
C18 Fe1 C11 135.4(6) . . ?
C13 Fe1 C11 67.7(5) . . ?
C10 Fe1 C11 39.7(6) . . ?
C12 Fe1 C11 40.9(6) . . ?
C15 Fe1 C11 142.2(6) . . ?
C9 Fe1 C17 142.0(6) . . ?
C14 Fe1 C17 69.7(5) . . ?
C18 Fe1 C17 41.0(5) . . ?
C13 Fe1 C17 176.7(6) . . ?
C10 Fe1 C17 111.5(6) . . ?
C12 Fe1 C17 137.5(6) . . ?
C15 Fe1 C17 67.9(6) . . ?
C11 Fe1 C17 110.6(5) . . ?
C9 Fe1 C16 177.7(5) . . ?
C14 Fe1 C16 68.9(5) . . ?
C18 Fe1 C16 68.3(6) . . ?
C13 Fe1 C16 138.2(6) . . ?
C10 Fe1 C16 140.3(5) . . ?
C12 Fe1 C16 112.6(7) . . ?
C15 Fe1 C16 40.3(5) . . ?
C11 Fe1 C16 113.8(5) . . ?
C17 Fe1 C16 39.4(6) . . ?
C5 N1 C1 118.9(14) . . ?
C5 N1 Pt1 120.0(11) . . ?
C1 N1 Pt1 120.5(11) . . ?
N1 C1 C2 120.8(19) . . ?
C3 C2 C1 122(2) . . ?
C4 C3 C2 116.5(18) . . ?
C4 C3 C6 122(3) . . ?
C2 C3 C6 122(3) . . ?
C3 C4 C5 120(2) . . ?
N1 C5 C4 122(2) . . ?
C7 C6 C3 110.0(19) . . ?
C8 C7 C6 112(2) . . ?
O1 C8 O2 120(2) . . ?
O1 C8 C7 125(2) . . ?
O2 C8 C7 115(2) . . ?
C13 C9 C10 109.8(13) . . ?
C13 C9 P1 124.1(9) . . ?
C10 C9 P1 126.1(11) . . ?
C13 C9 Fe1 72.2(8) . . ?
C10 C9 Fe1 71.5(7) . . ?
P1 C9 Fe1 121.7(6) . . ?
C11 C10 C9 105.4(13) . . ?
C11 C10 Fe1 70.7(8) . . ?
C9 C10 Fe1 66.5(7) . . ?
C10 C11 C12 108.9(12) . . ?
C10 C11 Fe1 69.6(7) . . ?
C12 C11 Fe1 69.3(8) . . ?
C13 C12 C11 108.1(14) . . ?
C13 C12 Fe1 69.9(8) . . ?
C11 C12 Fe1 69.7(8) . . ?
C12 C13 C9 107.7(12) . . ?
C12 C13 Fe1 70.7(8) . . ?
C9 C13 Fe1 67.3(7) . . ?
C15 C14 C18 107.4(11) . . ?
C15 C14 P2 126.1(9) . . ?
C18 C14 P2 126.5(10) . . ?
C15 C14 Fe1 71.2(7) . . ?
C18 C14 Fe1 69.9(7) . . ?
P2 C14 Fe1 126.5(6) . . ?
C16 C15 C14 108.1(12) . . ?
C16 C15 Fe1 71.0(7) . . ?
C14 C15 Fe1 67.4(7) . . ?
C17 C16 C15 109.4(12) . . ?
C17 C16 Fe1 70.2(7) . . ?
C15 C16 Fe1 68.8(7) . . ?
C16 C17 C18 108.7(12) . . ?
C16 C17 Fe1 70.4(7) . . ?
C18 C17 Fe1 67.9(7) . . ?
C17 C18 C14 106.5(12) . . ?
C17 C18 Fe1 71.0(7) . . ?
C14 C18 Fe1 67.4(7) . . ?
C6A C1A C2A 118.7(13) . . ?
C6A C1A P1 120.1(10) . . ?
C2A C1A P1 121.2(11) . . ?
C1A C2A C3A 119.1(14) . . ?
C4A C3A C2A 120.8(15) . . ?
C3A C4A C5A 121.3(16) . . ?
C4A C5A C6A 118.6(15) . . ?
C1A C6A C5A 121.5(14) . . ?
C2B C1B C6B 118.6(13) . . ?
C2B C1B P1 120.4(11) . . ?
C6B C1B P1 120.8(12) . . ?
C1B C2B C3B 121.8(16) . . ?
C4B C3B C2B 118.5(18) . . ?
C5B C4B C3B 121.4(15) . . ?
C4B C5B C6B 122.0(17) . . ?
C1B C6B C5B 117.6(17) . . ?
C6C C1C C2C 117.6(12) . . ?
C6C C1C P2 120.5(10) . . ?
C2C C1C P2 121.9(10) . . ?
C3C C2C C1C 120.7(13) . . ?
C2C C3C C4C 120.6(14) . . ?
C3C C4C C5C 120.1(14) . . ?
C6C C5C C4C 118.6(14) . . ?
C5C C6C C1C 122.3(13) . . ?
C2D C1D C6D 118.6(12) . . ?
C2D C1D P2 120.9(11) . . ?
C6D C1D P2 120.5(9) . . ?
C3D C2D C1D 122.0(16) . . ?
C2D C3D C4D 119.7(15) . . ?
C5D C4D C3D 118.8(14) . . ?
C6D C5D C4D 122.5(17) . . ?
C5D C6D C1D 118.3(14) . . ?
Cl4 C3S Cl3 108(3) . . ?
Cl4 C3S Cl2 116(3) . . ?
Cl3 C3S Cl2 112(2) . . ?
O4 S1 O3 111.9(15) . . ?
O4 S1 O5 110.9(15) . . ?
O3 S1 O5 107.0(14) . . ?
O4 S1 C1S 112.5(14) . . ?
O3 S1 C1S 108.3(13) . . ?
O5 S1 C1S 106.0(13) . . ?
F1 C1S F2 112.2(19) . . ?
F1 C1S F3 109.5(18) . . ?
F2 C1S F3 108.7(18) . . ?
F1 C1S S1 110.1(16) . . ?
F2 C1S S1 108.6(16) . . ?
F3 C1S S1 107.6(16) . . ?
O6 S2 O7 110.0(15) . . ?
O6 S2 O8 107.7(14) . . ?
O7 S2 O8 108.6(15) . . ?
O6 S2 C2S 111.4(13) . . ?
O7 S2 C2S 110.0(13) . . ?
O8 S2 C2S 109.2(13) . . ?
F4 C2S F5 108.5(18) . . ?
F4 C2S F6 107.6(17) . . ?
F5 C2S F6 108.5(17) . . ?
F4 C2S S2 111.0(15) . . ?
F5 C2S S2 110.1(15) . . ?
F6 C2S S2 111.0(15) . . ?
Cl5 C4S Cl6 109.3(16) . . ?
Cl5 C4S Cl7 106.8(16) . . ?
Cl6 C4S Cl7 112.4(17) . . ?
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 2.072(10) . ?
Pt1 P1 2.251(3) . ?
Pt1 P2 2.269(3) . ?
Pt1 Cl1 2.336(3) . ?
P1 C1B 1.816(12) . ?
P1 C1A 1.820(13) . ?
P1 C9 1.824(15) . ?
P2 C14 1.805(12) . ?
P2 C1D 1.817(12) . ?
P2 C1C 1.824(13) . ?
Fe1 C9 1.971(12) . ?
Fe1 C14 1.998(11) . ?
Fe1 C18 2.032(13) . ?
Fe1 C13 2.035(12) . ?
Fe1 C10 2.038(12) . ?
Fe1 C12 2.045(14) . ?
Fe1 C15 2.048(13) . ?
Fe1 C11 2.051(13) . ?
Fe1 C17 2.074(12) . ?
Fe1 C16 2.078(12) . ?
N1 C5 1.32(2) . ?
N1 C1 1.333(19) . ?
O1 C8 1.20(2) . ?
O2 C8 1.31(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.37(3) . ?
C3 C4 1.36(3) . ?
C3 C6 1.52(2) . ?
C4 C5 1.44(2) . ?
C6 C7 1.51(4) . ?
C7 C8 1.50(3) . ?
C9 C13 1.39(2) . ?
C9 C10 1.436(17) . ?
C10 C11 1.39(2) . ?
C11 C12 1.43(2) . ?
C12 C13 1.38(2) . ?
C14 C15 1.428(19) . ?
C14 C18 1.466(17) . ?
C15 C16 1.420(18) . ?
C16 C17 1.40(2) . ?
C17 C18 1.440(19) . ?
C1A C6A 1.366(19) . ?
C1A C2A 1.391(19) . ?
C2A C3A 1.40(2) . ?
C3A C4A 1.33(2) . ?
C4A C5A 1.37(2) . ?
C5A C6A 1.38(2) . ?
C1B C2B 1.38(2) . ?
C1B C6B 1.40(2) . ?
C2B C3B 1.39(2) . ?
C3B C4B 1.36(3) . ?
C4B C5B 1.33(3) . ?
C5B C6B 1.41(2) . ?
C1C C6C 1.380(18) . ?
C1C C2C 1.412(17) . ?
C2C C3C 1.33(2) . ?
C3C C4C 1.37(2) . ?
C4C C5C 1.40(2) . ?
C5C C6C 1.340(19) . ?
C1D C2D 1.390(17) . ?
C1D C6D 1.400(19) . ?
C2D C3D 1.32(2) . ?
C3D C4D 1.38(3) . ?
C4D C5D 1.38(2) . ?
C5D C6D 1.34(2) . ?
C3S Cl4 1.67(5) . ?
C3S Cl3 1.746(14) . ?
C3S Cl2 1.752(19) . ?
S1 O4 1.372(15) . ?
S1 O3 1.424(16) . ?
S1 O5 1.432(16) . ?
S1 C1S 1.768(15) . ?
C1S F1 1.274(18) . ?
C1S F2 1.283(18) . ?
C1S F3 1.307(18) . ?
S2 O6 1.396(15) . ?
S2 O7 1.412(16) . ?
S2 O8 1.435(16) . ?
S2 C2S 1.756(15) . ?
C2S F4 1.286(18) . ?
C2S F5 1.298(17) . ?
C2S F6 1.302(17) . ?
C4S Cl5 1.710(19) . ?
C4S Cl6 1.735(18) . ?
C4S Cl7 1.789(19) . ?
