#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330985.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_4330985
loop_
_publ_author_name
'Tetsuro Kusamoto'
'Kenji Takada'
'Ryota Sakamoto'
'Shoko Kume'
'Hiroshi Nishihara'
_publ_contact_author_address
'7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan'
_publ_contact_author_email       nisihara@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         81-3-5841-4348
_publ_contact_author_name        'Hiroshi Nishihara'
_publ_contact_author_phone       81-3-5841-4348
_publ_section_title
;
 Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic
 Communication to Reverse the Charge Transfer Direction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12102
_journal_page_last               12113
_journal_paper_doi               10.1021/ic300581a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C48 H41 Cl2 F4 Fe N6 Pt S6'
_chemical_formula_weight         1292.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2012-03-09T17:59:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.2515(95)
_cell_angle_beta                 97.4816(104)
_cell_angle_gamma                94.9376(79)
_cell_formula_units_Z            2
_cell_length_a                   11.3197(58)
_cell_length_b                   12.2959(62)
_cell_length_c                   19.7367(97)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4314
_cell_measurement_theta_min      3.0528
_cell_volume                     2699(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.2041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21527
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.932
_refine_diff_density_min         -2.572
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+2.9303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                7264
_reflns_number_total             11725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300581a_si_002_1.cif
_cod_data_source_block           fc-pt-f4tcnq
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4330985
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pt1 Pt 0.72959(4) 0.06749(4) 0.92613(2) 0.03038(16) Uani 1 d . . .
Fe1 Fe 0.61875(13) -0.28603(13) 1.33699(8) 0.0314(4) Uani 1 d . . .
S6 S 0.4878(2) -0.0798(2) 1.26721(14) 0.0330(6) Uani 1 d . . .
S2 S 0.6982(2) 0.1311(2) 1.03326(14) 0.0305(6) Uani 1 d . . .
S3 S 0.5588(2) -0.1947(2) 1.06296(14) 0.0326(6) Uani 1 d . . .
S4 S 0.5925(2) 0.0218(2) 1.14470(14) 0.0324(6) Uani 1 d . . .
S1 S 0.6577(2) -0.1048(2) 0.94414(14) 0.0303(6) Uani 1 d . . .
S5 S 0.4570(3) -0.3080(2) 1.18081(14) 0.0358(7) Uani 1 d . . .
C38 C 0.8633(10) -0.2728(10) 1.0508(6) 0.036(3) Uani 1 d . . .
F2 F 0.9681(6) 0.0614(5) 1.1310(3) 0.0386(15) Uani 1 d . . .
F1 F 1.0611(6) 0.2073(5) 1.0609(3) 0.0431(16) Uani 1 d . . .
C33 C 1.0303(10) 0.1016(9) 1.0291(6) 0.036(3) Uani 1 d . . .
F4 F 1.1779(8) 0.3682(7) 1.5103(5) 0.083(3) Uani 1 d . . .
F3 F 0.9956(7) 0.3274(6) 1.5763(4) 0.067(2) Uani 1 d . . .
C37 C 0.8728(9) -0.1375(10) 1.1473(6) 0.036(3) Uani 1 d . . .
N1 N 0.7667(7) 0.0203(7) 0.8287(4) 0.029(2) Uani 1 d . . .
C36 C 0.8990(9) -0.1632(10) 1.0783(6) 0.035(3) Uani 1 d . . .
C34 C 0.9828(9) 0.0277(10) 1.0666(6) 0.032(2) Uani 1 d . . .
N2 N 0.7970(7) 0.2186(7) 0.9015(4) 0.030(2) Uani 1 d . . .
C14 C 0.6374(9) 0.0163(8) 1.0629(5) 0.025(2) Uani 1 d . . .
C6 C 0.5726(9) -0.1310(10) 1.3355(5) 0.035(3) Uani 1 d . . .
C16 C 0.7804(10) -0.1016(10) 0.7305(6) 0.040(3) Uani 1 d . . .
H022 H 0.7662 -0.1743 0.7082 0.048 Uiso 1 calc R . .
C12 C 0.5497(9) -0.1199(9) 1.1418(5) 0.031(2) Uani 1 d . . .
C19 C 0.8180(9) 0.1040(9) 0.7978(5) 0.029(2) Uani 1 d . . .
N5 N 1.2307(9) 0.7034(9) 1.3550(6) 0.051(3) Uani 1 d . . .
C35 C 0.9474(9) -0.0819(9) 1.0405(6) 0.032(2) Uani 1 d . . .
C24 C 0.8042(9) 0.3151(8) 0.9394(5) 0.028(2) Uani 1 d . . .
H028 H 0.7752 0.3183 0.9825 0.034 Uiso 1 calc R . .
C29 C 0.9442(11) 0.5177(10) 0.8306(6) 0.045(3) Uani 1 d . . .
N3 N 0.8555(9) -0.1293(9) 1.2021(5) 0.051(3) Uani 1 d . . .
C11 C 0.5117(9) -0.1645(9) 1.1953(5) 0.030(2) Uani 1 d . . .
C32 C 1.0436(10) 0.5738(10) 0.8862(7) 0.049(3) Uani 1 d . . .
H03A H 1.1132 0.5314 0.888 0.073 Uiso 1 calc R . .
H03B H 1.0143 0.5777 0.9309 0.073 Uiso 1 calc R . .
H03C H 1.0667 0.6482 0.8753 0.073 Uiso 1 calc R . .
C17 C 0.8318(10) -0.0177(10) 0.6969(5) 0.039(3) Uani 1 d . . .
C23 C 0.8526(10) 0.4096(10) 0.9176(6) 0.038(3) Uani 1 d . . .
H034 H 0.8578 0.4764 0.9466 0.046 Uiso 1 calc R . .
C20 C 0.8343(8) 0.2134(8) 0.8381(5) 0.027(2) Uani 1 d . . .
C22 C 0.8935(10) 0.4108(9) 0.8557(6) 0.039(3) Uani 1 d . . .
C41 C 1.1007(11) 0.5206(10) 1.4634(7) 0.046(3) Uani 1 d . . .
C18 C 0.8504(9) 0.0861(9) 0.7326(6) 0.034(3) Uani 1 d . . .
H038 H 0.8857 0.1456 0.7122 0.041 Uiso 1 calc R . .
C21 C 0.8824(9) 0.3096(9) 0.8145(6) 0.035(3) Uani 1 d . . .
H039 H 0.9077 0.3064 0.7703 0.042 Uiso 1 calc R . .
C39 C 0.9959(10) 0.4150(10) 1.5390(6) 0.041(3) Uani 1 d . . .
C8 C 0.7339(11) -0.1797(9) 1.4068(6) 0.038(3) Uani 1 d . . .
H041 H 0.8128 -0.1903 1.4263 0.045 Uiso 1 calc R . .
C43 C 1.2825(19) 0.4638(17) 1.4184(14) 0.141(11) Uani 1 d . . .
C31 C 0.8441(11) 0.5898(10) 0.8174(8) 0.056(4) Uani 1 d . . .
H04A H 0.8751 0.6575 0.8004 0.084 Uiso 1 calc R . .
H04B H 0.8116 0.6079 0.8602 0.084 Uiso 1 calc R . .
H04C H 0.7807 0.5508 0.783 0.084 Uiso 1 calc R . .
C1 C 0.5468(10) -0.3661(9) 1.2451(6) 0.035(3) Uani 1 d . . .
C25 C 0.8656(12) -0.0387(10) 0.6256(7) 0.049(3) Uani 1 d . . .
C15 C 0.7497(10) -0.0800(10) 0.7963(6) 0.041(3) Uani 1 d . . .
H046 H 0.716 -0.1384 0.8182 0.049 Uiso 1 calc R . .
C44 C 1.2124(11) 0.6305(11) 1.3868(6) 0.045(3) Uani 1 d . . .
C13 C 0.6215(9) -0.0852(8) 1.0243(5) 0.029(2) Uani 1 d . . .
C47 C 0.5367(13) 0.4748(13) 1.0292(10) 0.090(7) Uani 1 d . . .
H04D H 0.5825 0.4181 1.0089 0.108 Uiso 1 calc R . .
H04E H 0.595 0.5328 1.0559 0.108 Uiso 1 calc R . .
C26 C 0.8567(16) -0.1574(15) 0.5973(8) 0.089(6) Uani 1 d . . .
H05A H 0.8849 -0.1629 0.5524 0.133 Uiso 1 calc R . .
H05B H 0.7731 -0.1889 0.5923 0.133 Uiso 1 calc R . .
H05C H 0.9061 -0.1977 0.6289 0.133 Uiso 1 calc R . .
C4 C 0.7085(13) -0.4209(10) 1.3135(6) 0.049(3) Uani 1 d . . .
H052 H 0.7874 -0.433 1.332 0.059 Uiso 1 calc R . .
C45 C 0.5328(18) 0.3720(14) 1.1366(10) 0.100(7) Uani 1 d . . .
H05D H 0.5648 0.3059 1.1177 0.15 Uiso 1 calc R . .
H05E H 0.4808 0.3524 1.1705 0.15 Uiso 1 calc R . .
H05F H 0.599 0.4252 1.1587 0.15 Uiso 1 calc R . .
C30 C 1.0008(15) 0.4991(12) 0.7657(7) 0.078(5) Uani 1 d . . .
H15D H 0.9378 0.4835 0.7261 0.116 Uiso 1 calc R . .
H15E H 1.0489 0.4368 0.7689 0.116 Uiso 1 calc R . .
H15F H 1.0522 0.5651 0.7602 0.116 Uiso 1 calc R . .
C42 C 1.1965(12) 0.5376(11) 1.4251(8) 0.056(4) Uani 1 d . . .
C40 C 1.0876(12) 0.4339(11) 1.5036(7) 0.049(3) Uani 1 d . . .
C27 C 0.7694(18) 0.0062(19) 0.5736(8) 0.114(8) Uani 1 d . . .
H06A H 0.7517 0.0787 0.5924 0.17 Uiso 1 calc R . .
H06B H 0.696 -0.0443 0.5661 0.17 Uiso 1 calc R . .
H06C H 0.8002 0.0122 0.5298 0.17 Uiso 1 calc R . .
C46 C 0.4590(16) 0.4234(14) 1.0774(12) 0.101(7) Uani 1 d . . .
H16D H 0.4006 0.3656 1.0506 0.121 Uiso 1 calc R . .
H16E H 0.4133 0.4802 1.0976 0.121 Uiso 1 calc R . .
C28 C 0.9848(16) 0.0210(19) 0.6207(8) 0.129(10) Uani 1 d . . .
H06D H 0.9813 0.1001 0.6308 0.194 Uiso 1 calc R . .
H06E H 1.0048 0.0057 0.5741 0.194 Uiso 1 calc R . .
H06F H 1.0463 -0.0038 0.6539 0.194 Uiso 1 calc R . .
N6 N 1.359(2) 0.408(2) 1.4105(17) 0.256(18) Uani 1 d . . .
C7 C 0.7012(9) -0.1309(9) 1.3446(5) 0.033(2) Uani 1 d . . .
H101 H 0.7541 -0.1038 1.315 0.039 Uiso 1 calc R . .
C2 C 0.5016(10) -0.4207(9) 1.2982(6) 0.039(3) Uani 1 d . . .
H105 H 0.4196 -0.4333 1.3039 0.047 Uiso 1 calc R . .
C10 C 0.5278(11) -0.1794(9) 1.3909(6) 0.039(3) Uani 1 d . . .
H102 H 0.4462 -0.1898 1.3979 0.046 Uiso 1 calc R . .
C5 C 0.6750(10) -0.3676(10) 1.2532(6) 0.042(3) Uani 1 d . . .
H106 H 0.7276 -0.3387 1.224 0.05 Uiso 1 calc R . .
C3 C 0.5995(11) -0.4529(10) 1.3411(6) 0.043(3) Uani 1 d . . .
H104 H 0.5948 -0.4894 1.3812 0.052 Uiso 1 calc R . .
C9 C 0.6269(11) -0.2092(10) 1.4336(6) 0.045(3) Uani 1 d . . .
H103 H 0.6227 -0.2439 1.4744 0.054 Uiso 1 calc R . .
N4 N 0.8337(10) -0.3629(10) 1.0327(6) 0.055(3) Uani 1 d . . .
C49 C 0.617(4) -0.828(4) 1.439(2) 0.126(16) Uiso 0.52(2) d PD 1 A
H30A H 0.6008 -0.78 1.4788 0.151 Uiso 0.52(2) calc PR 1 A
H30B H 0.5427 -0.8382 1.4051 0.151 Uiso 0.52(2) calc PR 1 A
Cl4 Cl 0.730(3) -0.758(3) 1.401(2) 0.38(2) Uiso 0.52(2) d PD 1 A
Cl3 Cl 0.645(12) -0.957(10) 1.466(12) 1.7(2) Uiso 0.52(2) d PD 1 A
Cl1 Cl 0.548(3) -0.817(3) 1.388(2) 0.40(2) Uiso 0.48(2) d PD 2 A
Cl2 Cl 0.743(3) -0.755(3) 1.304(2) 0.41(3) Uiso 0.48(2) d PD 2 A
C48 C 0.590(3) -0.763(3) 1.3142(18) 0.092(14) Uiso 0.48(2) d PD 2 A
H40A H 0.5638 -0.6882 1.3137 0.111 Uiso 0.48(2) calc PR 2 A
H40B H 0.5442 -0.8083 1.2735 0.111 Uiso 0.48(2) calc PR 2 A
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 0 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Pt1 N2 81.0(4) . .
N1 Pt1 S2 175.7(3) . .
N2 Pt1 S2 94.9(3) . .
N1 Pt1 S1 94.1(3) . .
N2 Pt1 S1 175.1(3) . .
S2 Pt1 S1 89.99(10) . .
C1 Fe1 C6 105.9(4) . .
C1 Fe1 C7 121.2(4) . .
C6 Fe1 C7 41.7(4) . .
C1 Fe1 C9 159.0(5) . .
C6 Fe1 C9 68.3(5) . .
C7 Fe1 C9 68.7(5) . .
C1 Fe1 C10 122.2(5) . .
C6 Fe1 C10 40.9(4) . .
C7 Fe1 C10 69.6(5) . .
C9 Fe1 C10 40.4(4) . .
C1 Fe1 C2 40.9(4) . .
C6 Fe1 C2 122.4(4) . .
C7 Fe1 C2 158.5(4) . .
C9 Fe1 C2 123.9(5) . .
C10 Fe1 C2 107.8(5) . .
C1 Fe1 C8 158.3(5) . .
C6 Fe1 C8 69.2(4) . .
C7 Fe1 C8 41.1(4) . .
C9 Fe1 C8 40.5(5) . .
C10 Fe1 C8 68.8(5) . .
C2 Fe1 C8 159.4(5) . .
C1 Fe1 C3 68.6(4) . .
C6 Fe1 C3 158.8(5) . .
C7 Fe1 C3 158.8(4) . .
C9 Fe1 C3 109.1(5) . .
C10 Fe1 C3 123.3(5) . .
C2 Fe1 C3 40.2(4) . .
C8 Fe1 C3 123.5(4) . .
C1 Fe1 C5 41.4(4) . .
C6 Fe1 C5 121.5(5) . .
C7 Fe1 C5 105.2(5) . .
C9 Fe1 C5 158.9(5) . .
C10 Fe1 C5 158.4(5) . .
C2 Fe1 C5 69.0(5) . .
C8 Fe1 C5 121.8(5) . .
C3 Fe1 C5 68.9(5) . .
C1 Fe1 C4 69.1(5) . .
C6 Fe1 C4 158.0(5) . .
C7 Fe1 C4 121.2(5) . .
C9 Fe1 C4 123.8(5) . .
C10 Fe1 C4 159.7(5) . .
C2 Fe1 C4 68.6(5) . .
C8 Fe1 C4 107.1(5) . .
C3 Fe1 C4 41.2(5) . .
C5 Fe1 C4 40.8(5) . .
C11 S6 C6 103.6(5) . .
C14 S2 Pt1 102.4(4) . .
C13 S3 C12 96.5(5) . .
C14 S4 C12 95.9(5) . .
C13 S1 Pt1 102.2(4) . .
C1 S5 C11 102.9(5) . .
N4 C38 C36 175.5(13) . .
C34 C33 F1 116.9(11) . .
C34 C33 C35 126.4(11) . 2_757
F1 C33 C35 116.7(11) . 2_757
N3 C37 C36 172.1(14) . .
C15 N1 C19 119.4(10) . .
C15 N1 Pt1 126.8(8) . .
C19 N1 Pt1 113.7(7) . .
C38 C36 C35 123.7(11) . .
C38 C36 C37 114.2(10) . .
C35 C36 C37 121.9(10) . .
F2 C34 C33 118.0(11) . .
F2 C34 C35 119.4(10) . .
C33 C34 C35 122.6(11) . .
C24 N2 C20 119.8(9) . .
C24 N2 Pt1 127.1(7) . .
C20 N2 Pt1 113.1(7) . .
C13 C14 S2 122.2(8) . .
C13 C14 S4 116.9(8) . .
S2 C14 S4 120.9(6) . .
C10 C6 C7 108.6(9) . .
C10 C6 S6 126.4(8) . .
C7 C6 S6 125.0(9) . .
C10 C6 Fe1 70.4(7) . .
C7 C6 Fe1 69.6(6) . .
S6 C6 Fe1 125.8(6) . .
C15 C16 C17 120.9(11) . .
C15 C16 H022 119.5 . .
C17 C16 H022 119.5 . .
C11 C12 S3 123.8(9) . .
C11 C12 S4 121.9(8) . .
S3 C12 S4 114.3(6) . .
N1 C19 C18 121.2(10) . .
N1 C19 C20 115.7(9) . .
C18 C19 C20 123.1(10) . .
C34 C35 C36 124.7(11) . .
C34 C35 C33 111.0(10) . 2_757
C36 C35 C33 124.3(11) . 2_757
N2 C24 C23 121.5(10) . .
N2 C24 H028 119.2 . .
C23 C24 H028 119.2 . .
C31 C29 C30 108.7(12) . .
C31 C29 C32 111.3(11) . .
C30 C29 C32 106.5(11) . .
C31 C29 C22 108.8(10) . .
C30 C29 C22 113.3(11) . .
C32 C29 C22 108.2(10) . .
C12 C11 S6 119.7(9) . .
C12 C11 S5 116.2(8) . .
S6 C11 S5 122.7(7) . .
C29 C32 H03A 109.5 . .
C29 C32 H03B 109.5 . .
H03A C32 H03B 109.5 . .
C29 C32 H03C 109.5 . .
H03A C32 H03C 109.5 . .
H03B C32 H03C 109.5 . .
C18 C17 C16 116.5(10) . .
C18 C17 C25 121.4(11) . .
C16 C17 C25 122.1(11) . .
C22 C23 C24 122.1(11) . .
C22 C23 H034 119 . .
C24 C23 H034 119 . .
N2 C20 C21 119.5(10) . .
N2 C20 C19 116.5(9) . .
C21 C20 C19 124.0(10) . .
C23 C22 C21 116.6(12) . .
C23 C22 C29 121.8(11) . .
C21 C22 C29 121.6(11) . .
C40 C41 C39 112.9(12) . 2_768
C40 C41 C42 123.8(11) . .
C39 C41 C42 123.2(11) 2_768 .
C17 C18 C19 120.6(11) . .
C17 C18 H038 119.7 . .
C19 C18 H038 119.7 . .
C20 C21 C22 120.5(11) . .
C20 C21 H039 119.8 . .
C22 C21 H039 119.8 . .
C40 C39 F3 118.1(10) . .
C40 C39 C41 122.4(11) . 2_768
F3 C39 C41 119.5(11) . 2_768
C9 C8 C7 107.4(10) . .
C9 C8 Fe1 69.1(7) . .
C7 C8 Fe1 68.7(6) . .
C9 C8 H041 126.3 . .
C7 C8 H041 126.3 . .
Fe1 C8 H041 127.4 . .
N6 C43 C42 174.8(18) . .
C29 C31 H04A 109.5 . .
C29 C31 H04B 109.5 . .
H04A C31 H04B 109.5 . .
C29 C31 H04C 109.5 . .
H04A C31 H04C 109.5 . .
H04B C31 H04C 109.5 . .
C2 C1 C5 108.6(10) . .
C2 C1 S5 124.2(9) . .
C5 C1 S5 127.2(9) . .
C2 C1 Fe1 70.8(6) . .
C5 C1 Fe1 70.7(6) . .
S5 C1 Fe1 124.6(6) . .
C28 C25 C26 112.3(14) . .
C28 C25 C17 111.1(11) . .
C26 C25 C17 115.5(11) . .
C28 C25 C27 107.8(15) . .
C26 C25 C27 101.1(13) . .
C17 C25 C27 108.2(11) . .
N1 C15 C16 121.3(11) . .
N1 C15 H046 119.4 . .
C16 C15 H046 119.4 . .
N5 C44 C42 176.4(15) . .
C14 C13 S1 123.2(8) . .
C14 C13 S3 116.2(8) . .
S1 C13 S3 120.6(6) . .
C46 C47 C47 112.7(18) . 2_667
C46 C47 H04D 109.1 . .
C47 C47 H04D 109.1 2_667 .
C46 C47 H04E 109.1 . .
C47 C47 H04E 109.1 2_667 .
H04D C47 H04E 107.8 . .
C25 C26 H05A 109.5 . .
C25 C26 H05B 109.5 . .
H05A C26 H05B 109.5 . .
C25 C26 H05C 109.5 . .
H05A C26 H05C 109.5 . .
H05B C26 H05C 109.5 . .
C5 C4 C3 107.4(11) . .
C5 C4 Fe1 69.3(7) . .
C3 C4 Fe1 69.0(7) . .
C5 C4 H052 126.3 . .
C3 C4 H052 126.3 . .
Fe1 C4 H052 127 . .
C46 C45 H05D 109.5 . .
C46 C45 H05E 109.5 . .
H05D C45 H05E 109.5 . .
C46 C45 H05F 109.5 . .
H05D C45 H05F 109.5 . .
H05E C45 H05F 109.5 . .
C29 C30 H15D 109.5 . .
C29 C30 H15E 109.5 . .
H15D C30 H15E 109.5 . .
C29 C30 H15F 109.5 . .
H15D C30 H15F 109.5 . .
H15E C30 H15F 109.5 . .
C43 C42 C41 123.4(12) . .
C43 C42 C44 113.3(13) . .
C41 C42 C44 123.2(12) . .
C39 C40 F4 117.9(11) . .
C39 C40 C41 124.7(12) . .
F4 C40 C41 117.3(12) . .
C25 C27 H06A 109.5 . .
C25 C27 H06B 109.5 . .
H06A C27 H06B 109.5 . .
C25 C27 H06C 109.5 . .
H06A C27 H06C 109.5 . .
H06B C27 H06C 109.5 . .
C47 C46 C45 113.0(15) . .
C47 C46 H16D 109 . .
C45 C46 H16D 109 . .
C47 C46 H16E 109 . .
C45 C46 H16E 109 . .
H16D C46 H16E 107.8 . .
C25 C28 H06D 109.5 . .
C25 C28 H06E 109.5 . .
H06D C28 H06E 109.5 . .
C25 C28 H06F 109.5 . .
H06D C28 H06F 109.5 . .
H06E C28 H06F 109.5 . .
C8 C7 C6 106.9(10) . .
C8 C7 Fe1 70.2(7) . .
C6 C7 Fe1 68.7(6) . .
C8 C7 H101 126.6 . .
C6 C7 H101 126.6 . .
Fe1 C7 H101 126.2 . .
C3 C2 C1 108.2(11) . .
C3 C2 Fe1 70.0(6) . .
C1 C2 Fe1 68.3(6) . .
C3 C2 H105 125.9 . .
C1 C2 H105 125.9 . .
Fe1 C2 H105 127.4 . .
C9 C10 C6 107.1(11) . .
C9 C10 Fe1 69.5(7) . .
C6 C10 Fe1 68.7(7) . .
C9 C10 H102 126.4 . .
C6 C10 H102 126.4 . .
Fe1 C10 H102 126.9 . .
C4 C5 C1 107.3(11) . .
C4 C5 Fe1 70.0(7) . .
C1 C5 Fe1 67.9(6) . .
C4 C5 H106 126.4 . .
C1 C5 H106 126.4 . .
Fe1 C5 H106 127.3 . .
C2 C3 C4 108.5(11) . .
C2 C3 Fe1 69.8(6) . .
C4 C3 Fe1 69.8(7) . .
C2 C3 H104 125.8 . .
C4 C3 H104 125.8 . .
Fe1 C3 H104 126.2 . .
C10 C9 C8 110.0(11) . .
C10 C9 Fe1 70.1(7) . .
C8 C9 Fe1 70.4(7) . .
C10 C9 H103 125 . .
C8 C9 H103 125 . .
Fe1 C9 H103 126.2 . .
Cl3 C49 Cl4 117.0(10) . .
Cl3 C49 H30A 108.1 . .
Cl4 C49 H30A 108.1 . .
Cl3 C49 H30B 108.1 . .
Cl4 C49 H30B 108.1 . .
H30A C49 H30B 107.3 . .
Cl1 C48 Cl2 117.4(10) . .
Cl1 C48 H40A 107.9 . .
Cl2 C48 H40A 107.9 . .
Cl1 C48 H40B 107.9 . .
Cl2 C48 H40B 107.9 . .
H40A C48 H40B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.064(9) .
Pt1 N2 2.071(9) .
Pt1 S2 2.269(3) .
Pt1 S1 2.279(3) .
Fe1 C1 2.019(11) .
Fe1 C6 2.021(12) .
Fe1 C7 2.034(11) .
Fe1 C9 2.037(13) .
Fe1 C10 2.043(12) .
Fe1 C2 2.053(10) .
Fe1 C8 2.053(11) .
Fe1 C3 2.055(12) .
Fe1 C5 2.056(11) .
Fe1 C4 2.066(13) .
S6 C11 1.747(11) .
S6 C6 1.749(11) .
S2 C14 1.701(11) .
S3 C13 1.751(11) .
S3 C12 1.753(11) .
S4 C14 1.751(10) .
S4 C12 1.761(11) .
S1 C13 1.686(11) .
S5 C1 1.762(11) .
S5 C11 1.803(11) .
C38 N4 1.140(14) .
C38 C36 1.410(16) .
F2 C34 1.336(12) .
F1 C33 1.385(12) .
C33 C34 1.345(16) .
C33 C35 1.431(16) 2_757
F4 C40 1.357(13) .
F3 C39 1.359(13) .
C37 N3 1.121(14) .
C37 C36 1.444(16) .
N1 C15 1.323(13) .
N1 C19 1.367(13) .
C36 C35 1.416(15) .
C34 C35 1.403(15) .
N2 C24 1.334(12) .
N2 C20 1.369(13) .
C14 C13 1.387(14) .
C6 C10 1.421(16) .
C6 C7 1.444(14) .
C16 C15 1.394(16) .
C16 C17 1.402(16) .
C16 H022 0.95 .
C12 C11 1.336(15) .
C19 C18 1.389(15) .
C19 C20 1.483(14) .
N5 C44 1.160(15) .
C35 C33 1.431(16) 2_757
C24 C23 1.371(15) .
C24 H028 0.95 .
C29 C31 1.509(17) .
C29 C30 1.513(18) .
C29 C32 1.533(16) .
C29 C22 1.538(16) .
C32 H03A 0.98 .
C32 H03B 0.98 .
C32 H03C 0.98 .
C17 C18 1.386(15) .
C17 C25 1.511(15) .
C23 C22 1.363(16) .
C23 H034 0.95 .
C20 C21 1.403(15) .
C22 C21 1.410(14) .
C41 C40 1.394(16) .
C41 C39 1.403(15) 2_768
C41 C42 1.412(17) .
C18 H038 0.95 .
C21 H039 0.95 .
C39 C40 1.341(17) .
C39 C41 1.403(15) 2_768
C8 C9 1.416(16) .
C8 C7 1.435(15) .
C8 H041 0.95 .
C43 N6 1.16(2) .
C43 C42 1.40(2) .
C31 H04A 0.98 .
C31 H04B 0.98 .
C31 H04C 0.98 .
C1 C2 1.422(15) .
C1 C5 1.441(15) .
C25 C28 1.498(19) .
C25 C26 1.505(19) .
C25 C27 1.57(2) .
C15 H046 0.95 .
C44 C42 1.438(16) .
C47 C46 1.52(3) .
C47 C47 1.54(4) 2_667
C47 H04D 0.99 .
C47 H04E 0.99 .
C26 H05A 0.98 .
C26 H05B 0.98 .
C26 H05C 0.98 .
C4 C5 1.435(17) .
C4 C3 1.450(18) .
C4 H052 0.95 .
C45 C46 1.56(3) .
C45 H05D 0.98 .
C45 H05E 0.98 .
C45 H05F 0.98 .
C30 H15D 0.98 .
C30 H15E 0.98 .
C30 H15F 0.98 .
C27 H06A 0.98 .
C27 H06B 0.98 .
C27 H06C 0.98 .
C46 H16D 0.99 .
C46 H16E 0.99 .
C28 H06D 0.98 .
C28 H06E 0.98 .
C28 H06F 0.98 .
C7 H101 0.95 .
C2 C3 1.413(15) .
C2 H105 0.95 .
C10 C9 1.409(16) .
C10 H102 0.95 .
C5 H106 0.95 .
C3 H104 0.95 .
C9 H103 0.95 .
C49 Cl3 1.758(10) .
C49 Cl4 1.764(10) .
C49 H30A 0.99 .
C49 H30B 0.99 .
Cl1 C48 1.760(10) .
Cl2 C48 1.763(10) .
C48 H40A 0.99 .
C48 H40B 0.99 .
