#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305472.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_4305472
loop_
_publ_author_name
'Eva M. Barranco'
'Olga Crespo'
'M. Concepción Gimeno'
'Peter G. Jones'
'Antonio Laguna'
_publ_section_title
;
Unprecedented Formation of Novel Phosphonodithioate Ligands from
Diferrocenyldithiadiphosphetane Disulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6913
_journal_page_last               6918
_journal_paper_doi               10.1021/ic800470e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C57 H52 Au2 Cl3 Fe2 N O2 P4 S4'
_chemical_formula_weight         1647.10
_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                 118.366(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0053(16)
_cell_length_b                   20.2110(18)
_cell_length_c                   18.2127(16)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5831.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω-scans and φ-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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78642
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    5.937
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            tablet
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    'OH free with DFIX, other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0288
_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)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                12397
_reflns_number_total             17044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800470e-file001.cif
_cod_data_source_block           port
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305472
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
Au1 Au 0.290307(7) 0.421891(6) 0.103792(8) 0.01898(3) Uani 1 1 d . . .
Au2 Au 0.099184(8) 0.435595(6) 0.000310(8) 0.02182(3) Uani 1 1 d . . .
Fe2 Fe 0.07765(3) 0.37209(2) 0.31883(3) 0.01749(9) Uani 1 1 d . . .
Fe1 Fe 0.13946(3) 0.39988(2) -0.31563(3) 0.01700(9) Uani 1 1 d . . .
P1 P 0.17785(5) 0.39480(4) 0.20441(5) 0.01807(16) Uani 1 1 d . . .
P2 P 0.20568(5) 0.38951(4) -0.10450(5) 0.01846(16) Uani 1 1 d . . .
S1 S 0.31289(5) 0.42684(4) -0.00983(5) 0.02414(17) Uani 1 1 d . . .
S3 S 0.07849(5) 0.44506(4) 0.11526(5) 0.02601(18) Uani 1 1 d . . .
S2 S 0.29417(5) 0.42862(4) 0.23105(5) 0.02244(17) Uani 1 1 d . . .
S4 S 0.09766(6) 0.43640(5) -0.12703(5) 0.0307(2) Uani 1 1 d . . .
Cl1 Cl 0.18331(6) 0.26313(4) 0.04632(6) 0.0337(2) Uani 1 1 d U . .
O1 O 0.19915(16) 0.31287(11) -0.09659(15) 0.0272(5) Uani 1 1 d D . .
H01 H 0.189(2) 0.3016(17) -0.0600(18) 0.033 Uiso 1 1 d D . .
O2 O 0.17166(16) 0.31799(10) 0.18941(15) 0.0263(5) Uani 1 1 d D . .
H02 H 0.173(2) 0.3092(17) 0.1464(16) 0.032 Uiso 1 1 d D . .
C1 C 0.17290(19) 0.40287(14) 0.29883(19) 0.0188(6) Uani 1 1 d DU . .
C2 C 0.20345(19) 0.35490(15) 0.36535(19) 0.0208(7) Uani 1 1 d DU . .
H2 H 0.2293 0.3138 0.3660 0.025 Uiso 1 1 calc R . .
C3 C 0.18822(19) 0.37982(14) 0.4294(2) 0.0208(7) Uani 1 1 d DU . .
H3 H 0.2014 0.3581 0.4804 0.025 Uiso 1 1 calc R . .
C4 C 0.1497(2) 0.44289(14) 0.4042(2) 0.0223(7) Uani 1 1 d DU . .
H4 H 0.1331 0.4707 0.4359 0.027 Uiso 1 1 calc R . .
C5 C 0.1401(2) 0.45770(14) 0.3242(2) 0.0207(7) Uani 1 1 d DU . .
H5 H 0.1163 0.4969 0.2930 0.025 Uiso 1 1 calc R . .
C6 C -0.0078(2) 0.32483(17) 0.2128(2) 0.0304(8) Uani 1 1 d DU . .
H6 H -0.0022 0.3175 0.1641 0.036 Uiso 1 1 calc R . .
C7 C 0.0203(2) 0.28214(15) 0.2824(2) 0.0291(8) Uani 1 1 d DU . .
H7 H 0.0477 0.2408 0.2884 0.035 Uiso 1 1 calc R . .
C8 C 0.0008(2) 0.31146(16) 0.3416(2) 0.0292(8) Uani 1 1 d DU . .
H8 H 0.0128 0.2935 0.3944 0.035 Uiso 1 1 calc R . .
C9 C -0.0401(2) 0.37257(17) 0.3079(2) 0.0326(8) Uani 1 1 d DU . .
H9 H -0.0602 0.4028 0.3344 0.039 Uiso 1 1 calc R . .
C10 C -0.0459(2) 0.38090(17) 0.2291(2) 0.0307(8) Uani 1 1 d DU . .
H10 H -0.0708 0.4175 0.1928 0.037 Uiso 1 1 calc R . .
C11 C 0.22229(18) 0.39694(14) -0.19267(18) 0.0183(6) Uani 1 1 d DU . .
C12 C 0.23960(19) 0.34410(15) -0.23546(19) 0.0224(7) Uani 1 1 d DU . .
H12 H 0.2392 0.2981 -0.2248 0.027 Uiso 1 1 calc R . .
C13 C 0.2573(2) 0.37320(17) -0.2965(2) 0.0274(7) Uani 1 1 d DU . .
H13 H 0.2706 0.3499 -0.3341 0.033 Uiso 1 1 calc R . .
C14 C 0.2519(2) 0.44266(17) -0.2919(2) 0.0277(8) Uani 1 1 d DU . .
H14 H 0.2615 0.4738 -0.3255 0.033 Uiso 1 1 calc R . .
C15 C 0.2297(2) 0.45844(15) -0.2287(2) 0.0241(7) Uani 1 1 d DU . .
H15 H 0.2214 0.5015 -0.2132 0.029 Uiso 1 1 calc R . .
C16 C 0.0602(2) 0.38329(19) -0.4386(2) 0.0333(8) Uani 1 1 d DU . .
H16 H 0.0766 0.3720 -0.4795 0.040 Uiso 1 1 calc R . .
C17 C 0.0492(2) 0.44795(17) -0.4160(2) 0.0347(9) Uani 1 1 d DU . .
H17 H 0.0566 0.4879 -0.4393 0.042 Uiso 1 1 calc R . .
C18 C 0.0251(2) 0.44301(16) -0.3523(2) 0.0304(8) Uani 1 1 d DU . .
H18 H 0.0140 0.4790 -0.3254 0.037 Uiso 1 1 calc R . .
C19 C 0.0207(2) 0.37516(16) -0.3362(2) 0.0267(7) Uani 1 1 d DU . .
H19 H 0.0058 0.3574 -0.2967 0.032 Uiso 1 1 calc R . .
C20 C 0.0424(2) 0.33815(16) -0.3894(2) 0.0306(8) Uani 1 1 d DU . .
H20 H 0.0447 0.2913 -0.3917 0.037 Uiso 1 1 calc R . .
N N 0.66059(15) 0.34686(11) 0.14732(16) 0.0172(5) Uani 1 1 d . . .
P3 P 0.62045(5) 0.36390(3) 0.20561(5) 0.01436(15) Uani 1 1 d . . .
P4 P 0.67231(5) 0.28653(3) 0.09808(5) 0.01606(16) Uani 1 1 d . . .
C31 C 0.70219(18) 0.37958(13) 0.31075(19) 0.0170(6) Uani 1 1 d DU . .
C32 C 0.6821(2) 0.40666(15) 0.3691(2) 0.0246(7) Uani 1 1 d DU . .
H32 H 0.6255 0.4193 0.3528 0.029 Uiso 1 1 calc R . .
C33 C 0.7440(2) 0.41534(16) 0.4512(2) 0.0284(8) Uani 1 1 d DU . .
H33 H 0.7300 0.4340 0.4909 0.034 Uiso 1 1 calc R . .
C34 C 0.8261(2) 0.39681(16) 0.4749(2) 0.0289(8) Uani 1 1 d DU . .
H34 H 0.8685 0.4024 0.5311 0.035 Uiso 1 1 calc R . .
C35 C 0.8468(2) 0.37016(17) 0.4172(2) 0.0312(8) Uani 1 1 d DU . .
H35 H 0.9035 0.3575 0.4339 0.037 Uiso 1 1 calc R . .
C36 C 0.78485(19) 0.36176(15) 0.3346(2) 0.0238(7) Uani 1 1 d DU . .
H36 H 0.7992 0.3439 0.2948 0.029 Uiso 1 1 calc R . .
C41 C 0.55997(17) 0.43897(13) 0.16904(18) 0.0154(6) Uani 1 1 d DU . .
C42 C 0.57737(19) 0.47972(13) 0.11738(18) 0.0173(6) Uani 1 1 d DU . .
H42 H 0.6160 0.4655 0.0989 0.021 Uiso 1 1 calc R . .
C43 C 0.5385(2) 0.54094(14) 0.0928(2) 0.0228(7) Uani 1 1 d DU . .
H43 H 0.5512 0.5687 0.0582 0.027 Uiso 1 1 calc R . .
C44 C 0.48210(19) 0.56142(14) 0.11843(19) 0.0216(7) Uani 1 1 d DU . .
H44 H 0.4551 0.6032 0.1009 0.026 Uiso 1 1 calc R . .
C45 C 0.4640(2) 0.52122(14) 0.1702(2) 0.0234(7) Uani 1 1 d DU . .
H45 H 0.4247 0.5355 0.1878 0.028 Uiso 1 1 calc R . .
C46 C 0.50377(19) 0.46013(14) 0.1961(2) 0.0198(7) Uani 1 1 d DU . .
H46 H 0.4924 0.4330 0.2322 0.024 Uiso 1 1 calc R . .
C51 C 0.55693(19) 0.30002(13) 0.21696(19) 0.0173(6) Uani 1 1 d DU . .
C52 C 0.5990(2) 0.24913(14) 0.2732(2) 0.0215(7) Uani 1 1 d DU . .
H52 H 0.6587 0.2507 0.3062 0.026 Uiso 1 1 calc R . .
C53 C 0.5545(2) 0.19671(15) 0.2809(2) 0.0286(8) Uani 1 1 d DU . .
H53 H 0.5835 0.1615 0.3182 0.034 Uiso 1 1 calc R . .
C54 C 0.4680(2) 0.19529(15) 0.2347(2) 0.0314(8) Uani 1 1 d DU . .
H54 H 0.4375 0.1596 0.2414 0.038 Uiso 1 1 calc R . .
C55 C 0.4250(2) 0.24509(16) 0.1786(2) 0.0281(8) Uani 1 1 d DU . .
H55 H 0.3653 0.2434 0.1464 0.034 Uiso 1 1 calc R . .
C56 C 0.46957(19) 0.29766(14) 0.1698(2) 0.0217(7) Uani 1 1 d DU . .
H56 H 0.4403 0.3322 0.1314 0.026 Uiso 1 1 calc R . .
C61 C 0.73642(19) 0.31488(14) 0.05298(19) 0.0184(6) Uani 1 1 d DU . .
C62 C 0.7403(2) 0.38204(15) 0.0385(2) 0.0256(7) Uani 1 1 d DU . .
H62 H 0.7108 0.4129 0.0546 0.031 Uiso 1 1 calc R . .
C63 C 0.7867(2) 0.40407(17) 0.0010(2) 0.0346(9) Uani 1 1 d DU . .
H63 H 0.7886 0.4500 -0.0091 0.041 Uiso 1 1 calc R . .
C64 C 0.8303(2) 0.35962(18) -0.0221(2) 0.0355(9) Uani 1 1 d DU . .
H64 H 0.8627 0.3750 -0.0473 0.043 Uiso 1 1 calc R . .
C65 C 0.8265(2) 0.29261(18) -0.0082(2) 0.0358(9) Uani 1 1 d DU . .
H65 H 0.8563 0.2620 -0.0241 0.043 Uiso 1 1 calc R . .
C66 C 0.7797(2) 0.27013(16) 0.0286(2) 0.0287(8) Uani 1 1 d DU . .
H66 H 0.7769 0.2241 0.0375 0.034 Uiso 1 1 calc R . .
C71 C 0.72401(19) 0.21552(13) 0.16196(19) 0.0192(6) Uani 1 1 d DU . .
C72 C 0.8108(2) 0.21606(15) 0.2130(2) 0.0272(8) Uani 1 1 d DU . .
H72 H 0.8432 0.2527 0.2116 0.033 Uiso 1 1 calc R . .
C73 C 0.8503(2) 0.16356(17) 0.2659(2) 0.0370(9) Uani 1 1 d DU . .
H73 H 0.9097 0.1642 0.3010 0.044 Uiso 1 1 calc R . .
C74 C 0.8035(3) 0.11028(17) 0.2677(2) 0.0405(10) Uani 1 1 d DU . .
H74 H 0.8309 0.0738 0.3032 0.049 Uiso 1 1 calc R . .
C75 C 0.7170(3) 0.10948(16) 0.2183(2) 0.0382(9) Uani 1 1 d DU . .
H75 H 0.6849 0.0729 0.2205 0.046 Uiso 1 1 calc R . .
C76 C 0.6770(2) 0.16204(15) 0.1654(2) 0.0289(8) Uani 1 1 d DU . .
H76 H 0.6174 0.1616 0.1314 0.035 Uiso 1 1 calc R . .
C81 C 0.57318(19) 0.25849(14) 0.01306(19) 0.0185(6) Uani 1 1 d DU . .
C82 C 0.4990(2) 0.29104(15) -0.00466(19) 0.0229(7) Uani 1 1 d DU . .
H82 H 0.5002 0.3279 0.0283 0.027 Uiso 1 1 calc R . .
C83 C 0.4226(2) 0.27035(16) -0.0701(2) 0.0297(8) Uani 1 1 d DU . .
H83 H 0.3719 0.2929 -0.0818 0.036 Uiso 1 1 calc R . .
C84 C 0.4207(2) 0.21679(17) -0.1182(2) 0.0308(8) Uani 1 1 d DU . .
H84 H 0.3685 0.2021 -0.1625 0.037 Uiso 1 1 calc R . .
C85 C 0.4944(2) 0.18471(17) -0.1017(2) 0.0326(8) Uani 1 1 d DU . .
H85 H 0.4931 0.1485 -0.1355 0.039 Uiso 1 1 calc R . .
C86 C 0.5703(2) 0.20499(16) -0.0364(2) 0.0287(8) Uani 1 1 d DU . .
H86 H 0.6208 0.1823 -0.0250 0.034 Uiso 1 1 calc R . .
C99 C 0.4084(8) 0.0644(6) 0.0098(6) 0.070(4) Uiso 0.50 1 d PD A 1
H99A H 0.4490 0.0895 -0.0016 0.084 Uiso 0.50 1 calc PR A 1
H99B H 0.3584 0.0928 -0.0057 0.084 Uiso 0.50 1 calc PR A 1
Cl8 Cl 0.3775(2) -0.0062(2) -0.05225(18) 0.0842(11) Uani 0.50 1 d PDU A 1
Cl9 Cl 0.4544(3) 0.04701(18) 0.1153(2) 0.1056(13) Uani 0.50 1 d PDU A 1
C99' C 0.3919(7) 0.0501(5) -0.0238(7) 0.051(2) Uiso 0.50 1 d P B 2
H99C H 0.3303 0.0561 -0.0594 0.061 Uiso 0.50 1 calc PR B 2
H99D H 0.4201 0.0639 -0.0565 0.061 Uiso 0.50 1 calc PR B 2
Cl8' Cl 0.4262(2) 0.10132(17) 0.0643(2) 0.0886(10) Uani 0.50 1 d PU B 2
Cl9' Cl 0.4122(2) -0.03195(12) 0.0011(3) 0.0829(11) Uani 0.50 1 d PU B 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'
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'
Au Au -2.0133 8.8022 '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'
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
S2 Au1 S1 167.94(3) . . y
S2 Au1 Au2 95.90(2) . . y
S1 Au1 Au2 94.02(2) . . y
S3 Au2 S4 169.79(3) . . y
S3 Au2 Au1 93.91(2) . . y
S4 Au2 Au1 95.33(2) . . y
C1 Fe2 C9 156.78(13) . . ?
C1 Fe2 C8 160.72(13) . . ?
C9 Fe2 C8 40.85(14) . . ?
C1 Fe2 C2 41.69(11) . . ?
C9 Fe2 C2 160.69(14) . . ?
C8 Fe2 C2 122.88(13) . . ?
C1 Fe2 C7 124.03(13) . . ?
C9 Fe2 C7 68.24(13) . . ?
C8 Fe2 C7 40.62(13) . . ?
C2 Fe2 C7 105.93(13) . . ?
C1 Fe2 C5 41.35(11) . . ?
C9 Fe2 C5 121.73(13) . . ?
C8 Fe2 C5 156.08(13) . . ?
C2 Fe2 C5 69.26(12) . . ?
C7 Fe2 C5 162.50(13) . . ?
C1 Fe2 C6 107.23(14) . . ?
C9 Fe2 C6 68.20(14) . . ?
C8 Fe2 C6 68.42(14) . . ?
C2 Fe2 C6 120.12(13) . . ?
C7 Fe2 C6 40.50(13) . . ?
C5 Fe2 C6 126.24(14) . . ?
C1 Fe2 C10 121.60(13) . . ?
C9 Fe2 C10 40.10(14) . . ?
C8 Fe2 C10 68.22(14) . . ?
C2 Fe2 C10 156.69(14) . . ?
C7 Fe2 C10 68.16(14) . . ?
C5 Fe2 C10 109.23(13) . . ?
C6 Fe2 C10 40.80(13) . . ?
C1 Fe2 C4 68.66(12) . . ?
C9 Fe2 C4 108.95(13) . . ?
C8 Fe2 C4 120.73(13) . . ?
C2 Fe2 C4 68.08(12) . . ?
C7 Fe2 C4 154.94(14) . . ?
C5 Fe2 C4 40.39(12) . . ?
C6 Fe2 C4 163.66(13) . . ?
C10 Fe2 C4 126.76(13) . . ?
C1 Fe2 C3 69.03(12) . . ?
C9 Fe2 C3 125.08(14) . . ?
C8 Fe2 C3 106.38(13) . . ?
C2 Fe2 C3 40.33(12) . . ?
C7 Fe2 C3 119.40(13) . . ?
C5 Fe2 C3 68.50(12) . . ?
C6 Fe2 C3 154.58(13) . . ?
C10 Fe2 C3 162.43(14) . . ?
C4 Fe2 C3 40.35(12) . . ?
C11 Fe1 C15 41.77(12) . . ?
C11 Fe1 C17 150.33(14) . . ?
C15 Fe1 C17 115.26(14) . . ?
C11 Fe1 C16 168.67(14) . . ?
C15 Fe1 C16 147.17(14) . . ?
C17 Fe1 C16 40.74(14) . . ?
C11 Fe1 C18 118.45(14) . . ?
C15 Fe1 C18 108.50(14) . . ?
C17 Fe1 C18 41.00(14) . . ?
C16 Fe1 C18 68.76(14) . . ?
C11 Fe1 C12 41.62(11) . . ?
C15 Fe1 C12 69.82(13) . . ?
C17 Fe1 C12 165.77(15) . . ?
C16 Fe1 C12 128.13(14) . . ?
C18 Fe1 C12 152.30(14) . . ?
C11 Fe1 C20 131.42(13) . . ?
C15 Fe1 C20 170.94(14) . . ?
C17 Fe1 C20 68.36(14) . . ?
C16 Fe1 C20 40.71(14) . . ?
C18 Fe1 C20 68.31(13) . . ?
C12 Fe1 C20 108.79(13) . . ?
C11 Fe1 C19 110.66(13) . . ?
C15 Fe1 C19 131.72(14) . . ?
C17 Fe1 C19 68.40(14) . . ?
C16 Fe1 C19 68.47(14) . . ?
C18 Fe1 C19 40.47(13) . . ?
C12 Fe1 C19 119.17(13) . . ?
C20 Fe1 C19 40.52(13) . . ?
C11 Fe1 C14 69.08(13) . . ?
C15 Fe1 C14 40.82(13) . . ?
C17 Fe1 C14 106.06(14) . . ?
C16 Fe1 C14 114.08(14) . . ?
C18 Fe1 C14 129.24(14) . . ?
C12 Fe1 C14 68.48(13) . . ?
C20 Fe1 C14 147.75(14) . . ?
C19 Fe1 C14 168.95(14) . . ?
C11 Fe1 C13 69.16(13) . . ?
C15 Fe1 C13 68.89(13) . . ?
C17 Fe1 C13 126.92(15) . . ?
C16 Fe1 C13 105.76(14) . . ?
C18 Fe1 C13 166.35(14) . . ?
C12 Fe1 C13 40.67(13) . . ?
C20 Fe1 C13 116.28(14) . . ?
C19 Fe1 C13 150.66(14) . . ?
C14 Fe1 C13 40.28(13) . . ?
O2 P1 C1 103.17(13) . . y
O2 P1 S3 113.15(10) . . y
C1 P1 S3 107.41(11) . . y
O2 P1 S2 110.73(10) . . y
C1 P1 S2 105.01(11) . . y
S3 P1 S2 116.12(5) . . y
O1 P2 C11 102.67(13) . . y
O1 P2 S4 112.04(10) . . y
C11 P2 S4 109.64(10) . . y
O1 P2 S1 111.90(10) . . y
C11 P2 S1 103.69(10) . . y
S4 P2 S1 115.70(5) . . y
P2 S1 Au1 104.24(4) . . y
P1 S3 Au2 102.96(4) . . y
P1 S2 Au1 101.91(4) . . y
P2 S4 Au2 103.99(4) . . y
C5 C1 C2 107.5(3) . . ?
C5 C1 P1 127.1(2) . . ?
C2 C1 P1 125.4(2) . . ?
C5 C1 Fe2 70.33(17) . . ?
C2 C1 Fe2 69.99(17) . . ?
P1 C1 Fe2 125.96(17) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe2 70.64(18) . . ?
C1 C2 Fe2 68.32(17) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Fe2 69.02(18) . . ?
C4 C3 Fe2 69.81(18) . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 Fe2 69.17(17) . . ?
C3 C4 Fe2 69.83(17) . . ?
C4 C5 C1 107.5(3) . . ?
C4 C5 Fe2 70.44(17) . . ?
C1 C5 Fe2 68.32(16) . . ?
C7 C6 C10 107.5(3) . . ?
C7 C6 Fe2 69.52(19) . . ?
C10 C6 Fe2 69.71(19) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 Fe2 69.47(18) . . ?
C6 C7 Fe2 69.98(18) . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 Fe2 69.91(18) . . ?
C9 C8 Fe2 69.55(19) . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe2 70.54(19) . . ?
C8 C9 Fe2 69.59(19) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe2 69.4(2) . . ?
C6 C10 Fe2 69.48(19) . . ?
C12 C11 C15 107.6(3) . . ?
C12 C11 P2 126.9(2) . . ?
C15 C11 P2 125.3(2) . . ?
C12 C11 Fe1 69.95(17) . . ?
C15 C11 Fe1 69.43(17) . . ?
P2 C11 Fe1 130.82(17) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 Fe1 70.23(18) . . ?
C11 C12 Fe1 68.43(16) . . ?
C14 C13 C12 108.5(3) . . ?
C14 C13 Fe1 69.74(19) . . ?
C12 C13 Fe1 69.10(17) . . ?
C13 C14 C15 109.0(3) . . ?
C13 C14 Fe1 69.97(18) . . ?
C15 C14 Fe1 68.69(18) . . ?
C14 C15 C11 107.3(3) . . ?
C14 C15 Fe1 70.49(18) . . ?
C11 C15 Fe1 68.80(17) . . ?
C17 C16 C20 107.8(3) . . ?
C17 C16 Fe1 69.40(19) . . ?
C20 C16 Fe1 70.15(19) . . ?
C16 C17 C18 108.2(3) . . ?
C16 C17 Fe1 69.86(19) . . ?
C18 C17 Fe1 69.82(18) . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 Fe1 70.34(18) . . ?
C17 C18 Fe1 69.18(19) . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 Fe1 69.19(19) . . ?
C20 C19 Fe1 69.58(19) . . ?
C19 C20 C16 108.1(3) . . ?
C19 C20 Fe1 69.90(18) . . ?
C16 C20 Fe1 69.14(19) . . ?
P3 N P4 140.68(16) . . ?
N P3 C51 116.04(13) . . ?
N P3 C41 108.93(13) . . ?
C51 P3 C41 109.95(13) . . ?
N P3 C31 110.39(14) . . ?
C51 P3 C31 104.27(14) . . ?
C41 P3 C31 106.83(13) . . ?
N P4 C61 107.45(13) . . ?
N P4 C71 114.44(14) . . ?
C61 P4 C71 107.55(14) . . ?
N P4 C81 112.47(14) . . ?
C61 P4 C81 107.15(14) . . ?
C71 P4 C81 107.44(13) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P3 120.0(2) . . ?
C32 C31 P3 120.3(2) . . ?
C33 C32 C31 120.4(3) . . ?
C34 C33 C32 119.7(3) . . ?
C33 C34 C35 120.4(3) . . ?
C34 C35 C36 120.1(3) . . ?
C31 C36 C35 119.8(3) . . ?
C46 C41 C42 119.6(3) . . ?
C46 C41 P3 122.9(2) . . ?
C42 C41 P3 117.2(2) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 120.2(3) . . ?
C43 C44 C45 120.2(3) . . ?
C46 C45 C44 119.9(3) . . ?
C41 C46 C45 119.8(3) . . ?
C56 C51 C52 119.3(3) . . ?
C56 C51 P3 123.2(2) . . ?
C52 C51 P3 117.4(2) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 119.9(3) . . ?
C53 C54 C55 120.8(3) . . ?
C54 C55 C56 119.5(3) . . ?
C55 C56 C51 120.1(3) . . ?
C62 C61 C66 119.1(3) . . ?
C62 C61 P4 119.9(2) . . ?
C66 C61 P4 121.0(2) . . ?
C63 C62 C61 120.3(3) . . ?
C62 C63 C64 120.3(3) . . ?
C63 C64 C65 119.7(3) . . ?
C66 C65 C64 120.3(3) . . ?
C65 C66 C61 120.2(3) . . ?
C72 C71 C76 119.4(3) . . ?
C72 C71 P4 119.9(2) . . ?
C76 C71 P4 120.5(2) . . ?
C73 C72 C71 120.3(3) . . ?
C74 C73 C72 119.9(4) . . ?
C73 C74 C75 120.5(3) . . ?
C74 C75 C76 119.8(3) . . ?
C75 C76 C71 120.0(3) . . ?
C82 C81 C86 118.9(3) . . ?
C82 C81 P4 120.1(2) . . ?
C86 C81 P4 121.0(2) . . ?
C81 C82 C83 120.7(3) . . ?
C84 C83 C82 119.8(3) . . ?
C85 C84 C83 120.0(3) . . ?
C84 C85 C86 120.3(3) . . ?
C85 C86 C81 120.4(3) . . ?
Cl9 C99 Cl8 113.1(7) . . ?
Cl9' C99' Cl8' 113.0(7) . . ?
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
Au1 S2 2.2894(8) . y
Au1 S1 2.2928(9) . y
Au1 Au2 3.0509(3) . y
Au2 S3 2.3021(9) . y
Au2 S4 2.3064(9) . y
Fe2 C1 2.014(3) . y
Fe2 C9 2.033(3) . y
Fe2 C8 2.034(3) . ?
Fe2 C2 2.036(3) . ?
Fe2 C7 2.040(3) . ?
Fe2 C5 2.040(3) . ?
Fe2 C6 2.046(3) . ?
Fe2 C10 2.049(3) . ?
Fe2 C4 2.057(3) . ?
Fe2 C3 2.057(3) . ?
Fe1 C11 2.017(3) . y
Fe1 C15 2.026(3) . ?
Fe1 C17 2.026(3) . ?
Fe1 C16 2.032(3) . ?
Fe1 C18 2.034(3) . ?
Fe1 C12 2.038(3) . ?
Fe1 C20 2.045(3) . ?
Fe1 C19 2.049(3) . ?
Fe1 C14 2.050(3) . ?
Fe1 C13 2.053(3) . ?
P1 O2 1.571(2) . y
P1 C1 1.771(3) . y
P1 S3 2.0269(11) . y
P1 S2 2.0308(11) . y
P2 O1 1.565(2) . y
P2 C11 1.774(3) . ?
P2 S4 2.0226(12) . y
P2 S1 2.0262(11) . y
C1 C5 1.432(4) . ?
C1 C2 1.441(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.419(4) . ?
C4 C5 1.415(4) . ?
C6 C7 1.414(5) . ?
C6 C10 1.427(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.419(5) . ?
C9 C10 1.400(5) . ?
C11 C12 1.441(4) . ?
C11 C15 1.441(4) . ?
C12 C13 1.421(4) . ?
C13 C14 1.413(5) . ?
C14 C15 1.421(5) . ?
C16 C17 1.412(5) . ?
C16 C20 1.418(5) . ?
C17 C18 1.422(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.418(5) . ?
N P3 1.580(3) . ?
N P4 1.586(2) . ?
P3 C51 1.801(3) . ?
P3 C41 1.801(3) . ?
P3 C31 1.804(3) . ?
P4 C61 1.799(3) . ?
P4 C71 1.803(3) . ?
P4 C81 1.811(3) . ?
C31 C36 1.385(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.379(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.394(4) . ?
C41 C46 1.387(4) . ?
C41 C42 1.393(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.368(4) . ?
C44 C45 1.395(4) . ?
C45 C46 1.392(4) . ?
C51 C56 1.389(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.376(4) . ?
C53 C54 1.374(5) . ?
C54 C55 1.380(4) . ?
C55 C56 1.386(4) . ?
C61 C62 1.391(4) . ?
C61 C66 1.396(4) . ?
C62 C63 1.381(4) . ?
C63 C64 1.383(5) . ?
C64 C65 1.385(5) . ?
C65 C66 1.380(4) . ?
C71 C72 1.388(4) . ?
C71 C76 1.392(4) . ?
C72 C73 1.382(4) . ?
C73 C74 1.378(5) . ?
C74 C75 1.379(5) . ?
C75 C76 1.384(4) . ?
C81 C82 1.383(4) . ?
C81 C86 1.392(4) . ?
C82 C83 1.389(4) . ?
C83 C84 1.382(4) . ?
C84 C85 1.377(5) . ?
C85 C86 1.380(5) . ?
C99 Cl9 1.729(10) . ?
C99 Cl8 1.738(11) . ?
C99' Cl9' 1.712(10) . ?
C99' Cl8' 1.756(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H01 Cl1 0.809(18) 2.130(19) 2.928(2) 169(4) .
O2 H02 Cl1 0.817(18) 2.13(2) 2.930(2) 166(3) .
