#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323459.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_4323459
loop_
_publ_author_name
'Sudhir Achar'
'Chad E. Immoos'
'Michael G. Hill'
'Vincent J. Catalano'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemistry of Heterometallic
 Dendrimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2314
_journal_page_last               2320
_journal_paper_doi               10.1021/ic961435j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C39 H41 Cl4 Fe2 I N2 Pt'
_chemical_formula_weight         1113.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.497(2)
_cell_length_b                   22.796(6)
_cell_length_c                   15.801(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.48
_cell_volume                     3979.2(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5203
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.00014(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'riding model with fixed U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1033P)²+4.9395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1786
_refine_ls_wR_factor_obs         0.1538
_reflns_number_observed          3666
_reflns_number_total             5203
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961435j_2.cif
_cod_data_source_block           vjc38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+4.9395P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+4.9395P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.12247(5) 0.86343(3) 0.21599(4) 0.0234(3) Uani 1 d . .
Fe1 Fe -0.5336(2) 1.17789(11) 0.0335(2) 0.0289(6) Uani 1 d . .
Fe2 Fe -0.3596(2) 0.89218(12) -0.4252(2) 0.0316(6) Uani 1 d . .
I I 0.28967(9) 0.94831(5) 0.19686(7) 0.0320(3) Uani 1 d . .
N1 N -0.0111(10) 0.9332(6) 0.1793(9) 0.026(3) Uani 1 d . .
N2 N 0.0608(10) 0.8534(6) 0.0764(8) 0.021(3) Uani 1 d . .
C1 C -0.0032(13) 0.8052(7) 0.2352(10) 0.028(4) Uiso 1 d . .
H1A H 0.0291(13) 0.7661(7) 0.2388(10) 0.080 Uiso 1 d R .
H1B H -0.0257(13) 0.8139(7) 0.2880(10) 0.080 Uiso 1 d R .
H1C H -0.0732(13) 0.8080(7) 0.1853(10) 0.080 Uiso 1 d R .
C2 C 0.2527(14) 0.7981(8) 0.2388(11) 0.035(4) Uiso 1 d . .
H2A H 0.2157(14) 0.7617(8) 0.2478(11) 0.080 Uiso 1 d R .
H2B H 0.2831(14) 0.7947(8) 0.1883(11) 0.080 Uiso 1 d R .
H2C H 0.3182(14) 0.8069(8) 0.2899(11) 0.080 Uiso 1 d R .
C3 C 0.1660(15) 0.8746(8) 0.3491(11) 0.041(5) Uiso 1 d . .
H3A H 0.1180(15) 0.8488(8) 0.3736(11) 0.080 Uiso 1 d R .
H3B H 0.2502(15) 0.8659(8) 0.3741(11) 0.080 Uiso 1 d R .
H3C H 0.1506(15) 0.9145(8) 0.3622(11) 0.080 Uiso 1 d R .
C4 C -0.0382(14) 0.9698(7) 0.2347(10) 0.026(4) Uani 1 d . .
H4A H -0.0039(14) 0.9640(7) 0.2969(10) 0.080 Uiso 1 d R .
C5 C -0.1141(14) 1.0158(7) 0.2049(11) 0.029(4) Uani 1 d . .
H5A H -0.1370(14) 1.0407(7) 0.2466(11) 0.080 Uiso 1 d R .
C6 C -0.1613(12) 1.0271(7) 0.1136(11) 0.024(4) Uani 1 d . .
C7 C -0.1302(13) 0.9873(7) 0.0575(10) 0.027(4) Uani 1 d . .
H7A H -0.1641(13) 0.9916(7) -0.0049(10) 0.080 Uiso 1 d R .
C8 C -0.0543(12) 0.9386(7) 0.0905(9) 0.019(3) Uani 1 d . .
C9 C -0.2369(14) 1.0764(7) 0.0758(11) 0.030(4) Uani 1 d . .
H9A H -0.2590(14) 1.0784(7) 0.0127(11) 0.080 Uiso 1 d R .
C10 C -0.2816(12) 1.1169(7) 0.1142(10) 0.020(4) Uani 1 d . .
H10A H -0.2703(12) 1.1117(7) 0.1762(10) 0.080 Uiso 1 d R .
C11 C -0.3474(13) 1.1685(8) 0.0724(11) 0.033(4) Uani 1 d . .
C12 C -0.3866(13) 1.2158(7) 0.1133(12) 0.032(4) Uani 1 d . .
H12A H -0.3717(13) 1.2208(7) 0.1758(12) 0.080 Uiso 1 d R .
C13 C -0.4505(13) 1.2582(8) 0.0479(12) 0.038(5) Uani 1 d . .
H13A H -0.4848(13) 1.2954(8) 0.0565(12) 0.080 Uiso 1 d R .
C14 C -0.4517(14) 1.2316(8) -0.0332(12) 0.035(4) Uani 1 d . .
H14A H -0.4912(14) 1.2482(8) -0.0897(12) 0.080 Uiso 1 d R .
C15 C -0.3894(12) 1.1779(7) -0.0189(11) 0.024(4) Uani 1 d . .
H15A H -0.3782(12) 1.1528(7) -0.0647(11) 0.080 Uiso 1 d R .
C16 C -0.7096(13) 1.1924(10) 0.0289(14) 0.049(6) Uani 1 d . .
H16A H -0.7422(13) 1.2312(10) 0.0289(14) 0.080 Uiso 1 d R .
C17 C -0.7034(16) 1.1611(10) -0.0490(13) 0.052(6) Uani 1 d . .
H17A H -0.7338(16) 1.1736(10) -0.1091(13) 0.080 Uiso 1 d R .
C18 C -0.6408(18) 1.1088(10) -0.0149(14) 0.054(6) Uani 1 d . .
H18A H -0.6187(18) 1.0793(10) -0.0510(14) 0.080 Uiso 1 d R .
C19 C -0.6127(18) 1.1077(10) 0.0759(14) 0.054(6) Uani 1 d . .
H19A H -0.5703(18) 1.0768(10) 0.1133(14) 0.080 Uiso 1 d R .
C20 C -0.6539(16) 1.1612(9) 0.1034(12) 0.045(5) Uani 1 d . .
H20A H -0.6449(16) 1.1734(9) 0.1630(12) 0.080 Uiso 1 d R .
C21 C -0.0202(13) 0.8957(7) 0.0339(10) 0.023(4) Uani 1 d . .
C22 C -0.0672(13) 0.8951(7) -0.0565(10) 0.025(4) Uani 1 d . .
H22A H -0.1247(13) 0.9244(7) -0.0849(10) 0.080 Uiso 1 d R .
C23 C -0.0354(13) 0.8519(6) -0.1056(10) 0.021(4) Uani 1 d . .
C24 C 0.0449(13) 0.8086(8) -0.0640(11) 0.034(4) Uani 1 d . .
H24A H 0.0682(13) 0.7792(8) -0.0998(11) 0.080 Uiso 1 d R .
C25 C 0.0892(13) 0.8105(7) 0.0261(10) 0.026(4) Uani 1 d . .
H25A H 0.1427(13) 0.7797(7) 0.0547(10) 0.080 Uiso 1 d R .
C26 C -0.0809(12) 0.8510(7) -0.2035(10) 0.024(4) Uani 1 d . .
H26A H -0.0589(12) 0.8182(7) -0.2339(10) 0.080 Uiso 1 d R .
C27 C -0.1423(14) 0.8943(7) -0.2528(11) 0.029(4) Uani 1 d . .
H27A H -0.1624(14) 0.9268(7) -0.2209(11) 0.080 Uiso 1 d R .
C28 C -0.1846(14) 0.8954(8) -0.3469(10) 0.033(4) Uani 1 d . .
C29 C -0.2122(14) 0.9462(10) -0.4013(11) 0.044(5) Uani 1 d . .
H29A H -0.2102(14) 0.9857(10) -0.3802(11) 0.080 Uiso 1 d R .
C30 C -0.2466(15) 0.9297(10) -0.4895(12) 0.047(5) Uani 1 d . .
H30A H -0.2715(15) 0.9554(10) -0.5394(12) 0.080 Uiso 1 d R .
C31 C -0.2390(15) 0.8670(9) -0.4931(11) 0.043(5) Uani 1 d . .
H31A H -0.2596(15) 0.8439(9) -0.5459(11) 0.080 Uiso 1 d R .
C32 C -0.2015(13) 0.8469(8) -0.4073(11) 0.035(5) Uani 1 d . .
H32A H -0.1905(13) 0.8063(8) -0.3907(11) 0.080 Uiso 1 d R .
C33 C -0.5231(16) 0.8536(10) -0.4797(15) 0.059(6) Uani 1 d . .
H33A H -0.5406(16) 0.8257(10) -0.5270(15) 0.080 Uiso 1 d R .
C34 C -0.5325(13) 0.9145(11) -0.4885(14) 0.051(6) Uani 1 d . .
H34A H -0.5531(13) 0.9364(11) -0.5426(14) 0.080 Uiso 1 d R .
C35 C -0.4982(17) 0.9414(10) -0.4065(17) 0.060(6) Uani 1 d . .
H35A H -0.4938(17) 0.9829(10) -0.3960(17) 0.080 Uiso 1 d R .
C36 C -0.4705(18) 0.8945(12) -0.3447(15) 0.063(7) Uani 1 d . .
H36A H -0.4419(18) 0.9011(12) -0.2824(15) 0.080 Uiso 1 d R .
C37 C -0.4836(17) 0.8422(9) -0.3875(15) 0.050(6) Uani 1 d . .
H37A H -0.4641(17) 0.8045(9) -0.3600(15) 0.080 Uiso 1 d R .
C1S C -0.4185(21) 0.8693(11) 0.2671(17) 0.079(7) Uiso 1 d . .
H1SA H -0.4873(21) 0.8727(11) 0.2165(17) 0.080 Uiso 1 d R .
H1SB H -0.4454(21) 0.8764(11) 0.3185(17) 0.080 Uiso 1 d R .
C2S C 0.7939(23) 0.1075(12) 0.4184(18) 0.088(8) Uiso 1 d . .
H2SA H 0.7316(23) 0.0825(12) 0.3836(18) 0.080 Uiso 1 d R .
H2SB H 0.7729(23) 0.1173(12) 0.4714(18) 0.080 Uiso 1 d R .
Cl1 Cl -0.3638(6) 0.7986(3) 0.2745(4) 0.0776(13) Uani 1 d . .
Cl2 Cl -0.3117(6) 0.9216(3) 0.2635(4) 0.0776(13) Uani 1 d . .
Cl3 Cl 0.9231(7) 0.0686(4) 0.4416(5) 0.104(2) Uani 1 d . .
Cl4 Cl 0.7945(7) 0.1711(4) 0.3562(5) 0.104(2) Uani 1 d . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C3 Pt C1 84.8(7) . . ?
C3 Pt C2 87.2(7) . . ?
C1 Pt C2 90.8(6) . . ?
C3 Pt N2 175.0(6) . . ?
C1 Pt N2 92.1(5) . . ?
C2 Pt N2 96.9(6) . . ?
C3 Pt N1 97.9(6) . . ?
C1 Pt N1 92.2(6) . . ?
C2 Pt N1 174.3(6) . . ?
N2 Pt N1 78.2(5) . . ?
C3 Pt I 92.6(5) . . ?
C1 Pt I 176.3(5) . . ?
C2 Pt I 91.8(5) . . ?
N2 Pt I 90.2(3) . . ?
N1 Pt I 85.5(3) . . ?
C12 Fe1 C14 68.4(7) . . ?
C12 Fe1 C18 153.7(8) . . ?
C14 Fe1 C18 127.0(8) . . ?
C12 Fe1 C20 108.7(7) . . ?
C14 Fe1 C20 152.5(8) . . ?
C18 Fe1 C20 67.8(8) . . ?
C12 Fe1 C16 127.6(7) . . ?
C14 Fe1 C16 119.2(8) . . ?
C18 Fe1 C16 67.4(9) . . ?
C20 Fe1 C16 39.5(7) . . ?
C12 Fe1 C19 120.4(8) . . ?
C14 Fe1 C19 164.6(8) . . ?
C18 Fe1 C19 39.8(8) . . ?
C20 Fe1 C19 40.8(8) . . ?
C16 Fe1 C19 67.0(9) . . ?
C12 Fe1 C15 67.5(6) . . ?
C14 Fe1 C15 40.4(6) . . ?
C18 Fe1 C15 109.0(7) . . ?
C20 Fe1 C15 165.8(7) . . ?
C16 Fe1 C15 153.5(8) . . ?
C19 Fe1 C15 128.1(7) . . ?
C12 Fe1 C13 42.1(7) . . ?
C14 Fe1 C13 40.8(7) . . ?
C18 Fe1 C13 163.3(8) . . ?
C20 Fe1 C13 118.3(8) . . ?
C16 Fe1 C13 106.7(8) . . ?
C19 Fe1 C13 154.1(8) . . ?
C15 Fe1 C13 68.9(6) . . ?
C12 Fe1 C17 164.7(8) . . ?
C14 Fe1 C17 106.3(7) . . ?
C18 Fe1 C17 40.7(8) . . ?
C20 Fe1 C17 68.9(7) . . ?
C16 Fe1 C17 41.2(8) . . ?
C19 Fe1 C17 68.4(8) . . ?
C15 Fe1 C17 118.4(7) . . ?
C13 Fe1 C17 124.5(8) . . ?
C12 Fe1 C11 40.0(6) . . ?
C14 Fe1 C11 67.8(7) . . ?
C18 Fe1 C11 120.4(8) . . ?
C20 Fe1 C11 128.6(7) . . ?
C16 Fe1 C11 165.0(8) . . ?
C19 Fe1 C11 109.9(8) . . ?
C15 Fe1 C11 39.9(6) . . ?
C13 Fe1 C11 69.3(7) . . ?
C17 Fe1 C11 152.9(8) . . ?
C34 Fe2 C36 66.7(8) . . ?
C34 Fe2 C35 40.0(8) . . ?
C36 Fe2 C35 40.9(9) . . ?
C34 Fe2 C33 40.2(8) . . ?
C36 Fe2 C33 67.1(9) . . ?
C35 Fe2 C33 68.4(9) . . ?
C34 Fe2 C37 67.4(8) . . ?
C36 Fe2 C37 39.0(8) . . ?
C35 Fe2 C37 68.1(8) . . ?
C33 Fe2 C37 40.9(8) . . ?
C34 Fe2 C32 155.4(9) . . ?
C36 Fe2 C32 127.9(9) . . ?
C35 Fe2 C32 164.1(9) . . ?
C33 Fe2 C32 121.5(8) . . ?
C37 Fe2 C32 110.2(7) . . ?
C34 Fe2 C29 126.1(8) . . ?
C36 Fe2 C29 120.0(8) . . ?
C35 Fe2 C29 106.5(8) . . ?
C33 Fe2 C29 163.5(9) . . ?
C37 Fe2 C29 153.4(8) . . ?
C32 Fe2 C29 67.6(7) . . ?
C34 Fe2 C30 108.7(7) . . ?
C36 Fe2 C30 153.3(10) . . ?
C35 Fe2 C30 118.2(9) . . ?
C33 Fe2 C30 127.5(8) . . ?
C37 Fe2 C30 166.1(9) . . ?
C32 Fe2 C30 67.4(8) . . ?
C29 Fe2 C30 39.8(7) . . ?
C34 Fe2 C28 162.4(9) . . ?
C36 Fe2 C28 107.6(8) . . ?
C35 Fe2 C28 124.7(8) . . ?
C33 Fe2 C28 155.0(9) . . ?
C37 Fe2 C28 119.5(7) . . ?
C32 Fe2 C28 41.2(7) . . ?
C29 Fe2 C28 40.7(7) . . ?
C30 Fe2 C28 68.4(7) . . ?
C34 Fe2 C31 121.6(8) . . ?
C36 Fe2 C31 164.3(10) . . ?
C35 Fe2 C31 153.9(9) . . ?
C33 Fe2 C31 109.6(8) . . ?
C37 Fe2 C31 128.6(9) . . ?
C32 Fe2 C31 39.4(7) . . ?
C29 Fe2 C31 67.7(8) . . ?
C30 Fe2 C31 40.9(8) . . ?
C28 Fe2 C31 68.5(7) . . ?
C4 N1 C8 123.2(14) . . ?
C4 N1 Pt 124.7(11) . . ?
C8 N1 Pt 111.8(10) . . ?
C25 N2 C21 117.3(13) . . ?
C25 N2 Pt 128.2(11) . . ?
C21 N2 Pt 114.5(9) . . ?
N1 C4 C5 120.5(15) . . ?
C4 C5 C6 121.4(15) . . ?
C7 C6 C5 116.1(15) . . ?
C7 C6 C9 118.5(15) . . ?
C5 C6 C9 125.4(14) . . ?
C6 C7 C8 121.2(15) . . ?
N1 C8 C7 117.5(13) . . ?
N1 C8 C21 119.5(14) . . ?
C7 C8 C21 123.0(13) . . ?
C10 C9 C6 129.5(16) . . ?
C9 C10 C11 126.3(15) . . ?
C12 C11 C15 107.1(16) . . ?
C12 C11 C10 127.5(16) . . ?
C15 C11 C10 125.3(15) . . ?
C12 C11 Fe1 67.5(9) . . ?
C15 C11 Fe1 69.3(9) . . ?
C10 C11 Fe1 125.7(11) . . ?
C11 C12 C13 110.4(16) . . ?
C11 C12 Fe1 72.5(10) . . ?
C13 C12 Fe1 70.6(9) . . ?
C14 C13 C12 103.6(15) . . ?
C14 C13 Fe1 68.2(10) . . ?
C12 C13 Fe1 67.3(10) . . ?
C15 C14 C13 110.5(16) . . ?
C15 C14 Fe1 71.2(9) . . ?
C13 C14 Fe1 71.0(10) . . ?
C14 C15 C11 108.3(15) . . ?
C14 C15 Fe1 68.4(8) . . ?
C11 C15 Fe1 70.8(8) . . ?
C20 C16 C17 110.7(18) . . ?
C20 C16 Fe1 70.2(10) . . ?
C17 C16 Fe1 70.4(9) . . ?
C18 C17 C16 103.4(17) . . ?
C18 C17 Fe1 68.0(11) . . ?
C16 C17 Fe1 68.3(10) . . ?
C19 C18 C17 110.9(19) . . ?
C19 C18 Fe1 71.2(12) . . ?
C17 C18 Fe1 71.3(12) . . ?
C18 C19 C20 107.5(20) . . ?
C18 C19 Fe1 69.0(12) . . ?
C20 C19 Fe1 69.1(12) . . ?
C16 C20 C19 107.4(18) . . ?
C16 C20 Fe1 70.3(10) . . ?
C19 C20 Fe1 70.1(11) . . ?
C22 C21 N2 121.0(15) . . ?
C22 C21 C8 123.4(14) . . ?
N2 C21 C8 115.6(13) . . ?
C23 C22 C21 120.4(15) . . ?
C22 C23 C24 119.5(15) . . ?
C22 C23 C26 121.8(14) . . ?
C24 C23 C26 118.7(14) . . ?
C25 C24 C23 118.4(16) . . ?
N2 C25 C24 123.4(16) . . ?
C27 C26 C23 125.1(14) . . ?
C26 C27 C28 126.4(15) . . ?
C29 C28 C27 126.5(17) . . ?
C29 C28 C32 105.0(15) . . ?
C27 C28 C32 128.4(17) . . ?
C29 C28 Fe2 69.3(10) . . ?
C27 C28 Fe2 128.3(11) . . ?
C32 C28 Fe2 69.1(9) . . ?
C30 C29 C28 109.8(18) . . ?
C30 C29 Fe2 70.2(11) . . ?
C28 C29 Fe2 69.9(11) . . ?
C29 C30 C31 107.8(17) . . ?
C29 C30 Fe2 70.0(11) . . ?
C31 C30 Fe2 69.9(10) . . ?
C32 C31 C30 107.4(17) . . ?
C32 C31 Fe2 69.7(9) . . ?
C30 C31 Fe2 69.1(11) . . ?
C31 C32 C28 110.1(18) . . ?
C31 C32 Fe2 70.9(10) . . ?
C28 C32 Fe2 69.8(9) . . ?
C34 C33 C37 106.1(19) . . ?
C34 C33 Fe2 69.5(10) . . ?
C37 C33 Fe2 69.6(11) . . ?
C35 C34 C33 110.6(19) . . ?
C35 C34 Fe2 70.4(11) . . ?
C33 C34 Fe2 70.3(11) . . ?
C34 C35 C36 105.2(19) . . ?
C34 C35 Fe2 69.7(11) . . ?
C36 C35 Fe2 69.5(12) . . ?
C37 C36 C35 110.2(19) . . ?
C37 C36 Fe2 70.7(12) . . ?
C35 C36 Fe2 69.6(12) . . ?
C36 C37 C33 107.9(19) . . ?
C36 C37 Fe2 70.4(12) . . ?
C33 C37 Fe2 69.5(11) . . ?
Cl1 C1S Cl2 113.6(13) . . ?
Cl3 C2S Cl4 114.7(15) . . ?
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
Pt C3 2.04(2) . ?
Pt C1 2.046(15) . ?
Pt C2 2.07(2) . ?
Pt N2 2.134(12) . ?
Pt N1 2.175(13) . ?
Pt I 2.8021(13) . ?
Fe1 C12 2.00(2) . ?
Fe1 C14 2.01(2) . ?
Fe1 C18 2.02(2) . ?
Fe1 C20 2.03(2) . ?
Fe1 C16 2.032(14) . ?
Fe1 C19 2.04(2) . ?
Fe1 C15 2.048(14) . ?
Fe1 C13 2.05(2) . ?
Fe1 C17 2.06(2) . ?
Fe1 C11 2.068(15) . ?
Fe2 C34 2.03(2) . ?
Fe2 C36 2.04(2) . ?
Fe2 C35 2.04(2) . ?
Fe2 C33 2.04(2) . ?
Fe2 C37 2.04(2) . ?
Fe2 C32 2.04(2) . ?
Fe2 C29 2.04(2) . ?
Fe2 C30 2.05(2) . ?
Fe2 C28 2.05(2) . ?
Fe2 C31 2.06(2) . ?
N1 C4 1.31(2) . ?
N1 C8 1.36(2) . ?
N2 C25 1.35(2) . ?
N2 C21 1.38(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.42(2) . ?
C6 C7 1.38(2) . ?
C6 C9 1.45(2) . ?
C7 C8 1.42(2) . ?
C8 C21 1.45(2) . ?
C9 C10 1.29(2) . ?
C10 C11 1.45(2) . ?
C11 C12 1.39(2) . ?
C11 C15 1.41(2) . ?
C12 C13 1.46(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.40(2) . ?
C16 C20 1.37(3) . ?
C16 C17 1.44(3) . ?
C17 C18 1.42(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.42(3) . ?
C21 C22 1.38(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.39(2) . ?
C23 C26 1.49(2) . ?
C24 C25 1.37(2) . ?
C26 C27 1.33(2) . ?
C27 C28 1.43(2) . ?
C28 C29 1.42(3) . ?
C28 C32 1.44(2) . ?
C29 C30 1.39(3) . ?
C30 C31 1.43(3) . ?
C31 C32 1.38(2) . ?
C33 C34 1.40(3) . ?
C33 C37 1.43(3) . ?
C34 C35 1.39(3) . ?
C35 C36 1.42(3) . ?
C36 C37 1.36(3) . ?
C1S Cl1 1.72(2) . ?
C1S Cl2 1.72(2) . ?
C2S Cl3 1.68(3) . ?
C2S Cl4 1.75(3) . ?
