#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/97/2209715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209715
loop_
_publ_author_name
'Sam, Zolisa A.'
'Elmroth, Sofi K. C.'
'Roodt, Andreas'
'Muller, Alfred J.'
_publ_section_title
{μ-2-[1-(N,N-Dimethylamino)ethyl]ferrocene-1,1'-diylbis(diphenylphosphine)-κ²P:P'}bis[thiocyanatogold(I)]
_journal_coeditor_code           XU2066
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1699
_journal_page_last               m1701
_journal_paper_doi               10.1107/S1600536806024354
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au2 Fe (C38 H37 N P2) (N C S)2]'
_chemical_formula_moiety         'C40 H37 Au2 Fe N3 P2 S2'
_chemical_formula_sum            'C40 H37 Au2 Fe N3 P2 S2'
_chemical_formula_weight         1135.57
_chemical_name_systematic
;
{μ-2-[1-(N,N-Dimethylamino)ethyl]ferrocene-1,1'-diylbis(diphenylphosphine)-
κ²P:P'}bis[thiocyanatogold(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.956(5)
_cell_angle_beta                 82.946(5)
_cell_angle_gamma                74.740(5)
_cell_formula_units_Z            2
_cell_length_a                   9.021(5)
_cell_length_b                   13.397(5)
_cell_length_c                   16.684(5)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     1929.5(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.18
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.11
_refine_diff_density_min         -3.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1108P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.158
_reflns_number_gt                5497
_reflns_number_total             6743
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' 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 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209715
_cod_database_fobs_code          2209715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Au Au1 0.57622(4) 0.43166(3) 0.34232(2) 0.03540(15) Uani d . 1
Au Au2 -0.09847(4) 0.88294(3) 0.14743(2) 0.04004(15) Uani d . 1
P P1 0.4442(3) 0.38373(17) 0.24873(14) 0.0295(5) Uani d . 1
P P2 0.0149(3) 0.88233(18) 0.26104(15) 0.0357(5) Uani d . 1
S S1 0.7079(4) 0.4934(3) 0.43422(18) 0.0550(7) Uani d . 1
S S2 -0.2204(4) 0.8932(2) 0.03239(19) 0.0595(8) Uani d . 1
N N1 0.5661(17) 0.7065(11) 0.4167(9) 0.102(5) Uani d . 1
N N2 -0.1186(15) 0.6939(10) -0.0395(7) 0.081(4) Uani d . 1
N N3 0.6680(8) 0.5041(6) 0.1559(5) 0.0377(18) Uani d . 1
Fe Fe 0.18448(13) 0.62004(9) 0.24569(7) 0.0286(3) Uani d . 1
C C1 0.6238(15) 0.6193(11) 0.4229(8) 0.064(3) Uani d . 1
C C11 0.5637(10) 0.2922(6) 0.1716(6) 0.033(2) Uani d . 1
C C12 0.7195(11) 0.2511(8) 0.1806(6) 0.044(2) Uani d . 1
H H12 0.7592 0.2699 0.2254 0.053 Uiso calc R 1
C C13 0.8160(13) 0.1810(9) 0.1217(7) 0.056(3) Uani d . 1
H H13 0.9198 0.1533 0.1278 0.068 Uiso calc R 1
C C14 0.7601(14) 0.1535(8) 0.0562(7) 0.055(3) Uani d . 1
H H14 0.8251 0.1062 0.0181 0.066 Uiso calc R 1
C C15 0.6067(14) 0.1949(9) 0.0454(7) 0.055(3) Uani d . 1
H H15 0.5691 0.1758 -0.0001 0.065 Uiso calc R 1
C C16 0.5089(12) 0.2652(8) 0.1025(6) 0.043(2) Uani d . 1
H H16 0.4064 0.2944 0.0946 0.052 Uiso calc R 1
C C2 -0.1590(13) 0.7724(9) -0.0069(7) 0.053(3) Uani d . 1
C C21 0.2960(10) 0.3246(7) 0.2968(6) 0.036(2) Uani d . 1
C C22 0.2123(13) 0.2742(8) 0.2546(7) 0.051(3) Uani d . 1
H H22 0.2339 0.2666 0.1986 0.061 Uiso calc R 1
C C23 0.0957(14) 0.2346(10) 0.2951(9) 0.066(3) Uani d . 1
H H23 0.039 0.2022 0.266 0.079 Uiso calc R 1
C C24 0.0661(15) 0.2435(10) 0.3758(9) 0.068(3) Uani d . 1
H H24 -0.0096 0.216 0.4029 0.081 Uiso calc R 1
C C25 0.1484(16) 0.2938(11) 0.4184(8) 0.067(3) Uani d . 1
H H25 0.1255 0.3018 0.4743 0.081 Uiso calc R 1
C C26 0.2633(13) 0.3319(9) 0.3793(6) 0.051(3) Uani d . 1
H H26 0.32 0.3633 0.4092 0.061 Uiso calc R 1
C C31 0.3424(10) 0.4917(7) 0.1951(5) 0.0317(19) Uani d . 1
C C32 0.1971(9) 0.5045(7) 0.1650(5) 0.0321(19) Uani d . 1
H H32 0.1366 0.4578 0.1704 0.039 Uiso calc R 1
C C33 0.1607(10) 0.5986(7) 0.1262(5) 0.034(2) Uani d . 1
H H33 0.073 0.6248 0.1008 0.041 Uiso calc R 1
C C34 0.2803(10) 0.6472(7) 0.1322(5) 0.0308(19) Uani d . 1
H H34 0.2846 0.711 0.1116 0.037 Uiso calc R 1
C C35 0.3927(10) 0.5821(6) 0.1750(5) 0.0278(17) Uani d . 1
C C36 0.5484(10) 0.5976(7) 0.1899(6) 0.035(2) Uani d . 1
H H36 0.55 0.5984 0.2486 0.042 Uiso calc R 1
C C37 0.5713(11) 0.7014(8) 0.1597(7) 0.049(3) Uani d . 1
H H37A 0.6705 0.7077 0.1708 0.073 Uiso calc R 1
H H37B 0.4911 0.7571 0.1869 0.073 Uiso calc R 1
H H37C 0.5668 0.7043 0.1025 0.073 Uiso calc R 1
C C38 0.6793(13) 0.4901(9) 0.0679(6) 0.052(3) Uani d . 1
H H38A 0.5791 0.4922 0.0531 0.079 Uiso calc R 1
H H38B 0.7502 0.4245 0.051 0.079 Uiso calc R 1
H H38C 0.7161 0.5446 0.0419 0.079 Uiso calc R 1
C C39 0.8199(11) 0.4994(9) 0.1804(7) 0.055(3) Uani d . 1
H H39A 0.8941 0.4383 0.1567 0.082 Uiso calc R 1
H H39B 0.8135 0.4973 0.2382 0.082 Uiso calc R 1
H H39C 0.8516 0.5595 0.1624 0.082 Uiso calc R 1
C C41 0.0706(10) 0.7584(7) 0.3023(6) 0.037(2) Uani d . 1
C C42 0.2004(12) 0.7087(7) 0.3423(5) 0.037(2) Uani d . 1
H H42 0.283 0.7357 0.3496 0.045 Uiso calc R 1
C C43 0.1831(13) 0.6127(8) 0.3687(6) 0.049(3) Uani d . 1
H H43 0.2529 0.5649 0.3956 0.058 Uiso calc R 1
C C44 0.0430(12) 0.6005(8) 0.3476(6) 0.048(3) Uani d . 1
H H44 0.0032 0.5439 0.3587 0.057 Uiso calc R 1
C C45 -0.0260(12) 0.6880(7) 0.3072(6) 0.043(2) Uani d . 1
H H45 -0.12 0.6993 0.2865 0.051 Uiso calc R 1
C C51 -0.1164(17) 0.9604(9) 0.3425(8) 0.0704(15) Uani d . 1
C C52 -0.1513(16) 0.9208(9) 0.4165(7) 0.0704(15) Uani d . 1
H H52 -0.1017 0.8529 0.4271 0.084 Uiso calc R 1
C C53 -0.2557(17) 0.9791(9) 0.4731(8) 0.0704(15) Uani d . 1
H H53 -0.2819 0.949 0.5212 0.084 Uiso calc R 1
C C54 -0.3280(16) 1.0849(9) 0.4628(8) 0.0704(15) Uani d . 1
H H54 -0.3917 1.1272 0.5045 0.084 Uiso calc R 1
C C55 -0.2977(17) 1.1206(9) 0.3875(8) 0.0704(15) Uani d . 1
H H55 -0.3493 1.1879 0.3761 0.084 Uiso calc R 1
C C56 -0.1950(16) 1.0613(9) 0.3291(8) 0.0704(15) Uani d . 1
H H56 -0.177 1.089 0.2788 0.084 Uiso calc R 1
C C61 0.1842(11) 0.9311(7) 0.2468(6) 0.039(2) Uani d . 1
C C62 0.2665(14) 0.9406(9) 0.3113(7) 0.055(3) Uani d . 1
H H62 0.2317 0.9237 0.363 0.066 Uiso calc R 1
C C63 0.4000(15) 0.9752(11) 0.2983(8) 0.067(3) Uani d . 1
H H63 0.4573 0.9772 0.3407 0.081 Uiso calc R 1
C C64 0.4462(14) 1.0058(9) 0.2247(9) 0.063(3) Uani d . 1
H H64 0.5329 1.0315 0.2173 0.075 Uiso calc R 1
C C65 0.3676(15) 0.9995(9) 0.1604(8) 0.057(3) Uani d . 1
H H65 0.4016 1.0197 0.1096 0.069 Uiso calc R 1
C C66 0.2362(12) 0.9625(8) 0.1719(7) 0.046(2) Uani d . 1
H H66 0.1822 0.9589 0.1284 0.056 Uiso calc R 1
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 S1 175.61(9) yes
P2 Au2 S2 176.86(9) yes
C31 P1 C11 105.6(4) ?
C31 P1 C21 105.8(4) ?
C11 P1 C21 107.1(4) yes
C31 P1 Au1 112.7(3) ?
C11 P1 Au1 114.4(3) ?
C21 P1 Au1 110.6(3) ?
C41 P2 C61 107.3(4) ?
C41 P2 C51 103.6(5) ?
C61 P2 C51 106.7(6) yes
C41 P2 Au2 113.4(3) ?
C61 P2 Au2 113.2(3) ?
C51 P2 Au2 112.0(5) ?
C1 S1 Au1 95.9(4) yes
C2 S2 Au2 103.1(4) yes
C39 N3 C38 110.7(8) ?
C39 N3 C36 112.0(8) ?
C38 N3 C36 114.2(8) ?
C32 Fe C45 117.3(4) ?
C32 Fe C31 41.3(3) ?
C45 Fe C31 150.1(4) ?
C32 Fe C35 68.9(3) ?
C45 Fe C35 167.9(4) ?
C31 Fe C35 41.1(3) ?
C32 Fe C41 151.0(3) ?
C45 Fe C41 41.5(4) ?
C31 Fe C41 166.6(4) ?
C35 Fe C41 128.3(4) ?
C32 Fe C42 166.3(4) ?
C45 Fe C42 68.0(4) ?
C31 Fe C42 128.0(4) ?
C35 Fe C42 108.5(4) ?
C41 Fe C42 41.0(4) ?
C32 Fe C43 128.4(4) ?
C45 Fe C43 67.3(4) ?
C31 Fe C43 107.5(4) ?
C35 Fe C43 118.1(4) ?
C41 Fe C43 68.5(4) ?
C42 Fe C43 40.0(4) ?
C32 Fe C34 67.7(4) ?
C45 Fe C34 130.0(4) ?
C31 Fe C34 68.5(4) ?
C35 Fe C34 40.6(3) ?
C41 Fe C34 108.7(4) ?
C42 Fe C34 119.6(4) ?
C43 Fe C34 152.2(4) ?
C32 Fe C44 108.0(4) ?
C45 Fe C44 39.8(4) ?
C31 Fe C44 117.0(4) ?
C35 Fe C44 150.8(4) ?
C41 Fe C44 68.7(4) ?
C42 Fe C44 67.4(4) ?
C43 Fe C44 39.9(5) ?
C34 Fe C44 167.1(4) ?
C32 Fe C33 40.0(4) ?
C45 Fe C33 109.2(4) ?
C31 Fe C33 68.4(3) ?
C35 Fe C33 68.2(3) ?
C41 Fe C33 118.5(4) ?
C42 Fe C33 152.7(4) ?
C43 Fe C33 166.1(4) ?
C34 Fe C33 40.1(4) ?
C44 Fe C33 129.0(4) ?
N1 C1 S1 178.7(13) yes
C16 C11 C12 118.9(9) ?
C16 C11 P1 123.1(7) ?
C12 C11 P1 118.0(7) ?
C11 C12 C13 119.6(10) ?
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C14 C13 C12 120.7(10) ?
C14 C13 H13 119.6 ?
C12 C13 H13 119.6 ?
C13 C14 C15 120.6(10) ?
C13 C14 H14 119.7 ?
C15 C14 H14 119.7 ?
C14 C15 C16 119.9(10) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C15 C16 C11 120.3(10) ?
C15 C16 H16 119.9 ?
C11 C16 H16 119.9 ?
N2 C2 S2 174.5(12) yes
C26 C21 C22 117.7(9) ?
C26 C21 P1 118.4(7) ?
C22 C21 P1 123.9(8) ?
C21 C22 C23 120.8(11) ?
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C24 C23 C22 119.9(12) ?
C24 C23 H23 120 ?
C22 C23 H23 120 ?
C23 C24 C25 119.7(12) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C26 C25 C24 120.7(12) ?
C26 C25 H25 119.7 ?
C24 C25 H25 119.7 ?
C25 C26 C21 121.1(10) ?
C25 C26 H26 119.5 ?
C21 C26 H26 119.5 ?
C35 C31 C32 106.8(8) ?
C35 C31 P1 125.8(7) ?
C32 C31 P1 127.4(7) ?
C35 C31 Fe 69.5(5) ?
C32 C31 Fe 69.1(5) ?
P1 C31 Fe 125.9(5) ?
C33 C32 C31 108.9(8) ?
C33 C32 Fe 71.4(5) ?
C31 C32 Fe 69.6(5) ?
C33 C32 H32 125.5 ?
C31 C32 H32 125.5 ?
Fe C32 H32 125 ?
C32 C33 C34 108.1(7) ?
C32 C33 Fe 68.6(5) ?
C34 C33 Fe 69.8(5) ?
C32 C33 H33 126 ?
C34 C33 H33 126 ?
Fe C33 H33 127.2 ?
C33 C34 C35 108.4(8) ?
C33 C34 Fe 70.1(5) ?
C35 C34 Fe 68.8(5) ?
C33 C34 H34 125.8 ?
C35 C34 H34 125.8 ?
Fe C34 H34 126.9 ?
C34 C35 C31 107.7(8) ?
C34 C35 C36 127.3(8) ?
C31 C35 C36 124.6(8) ?
C34 C35 Fe 70.6(5) ?
C31 C35 Fe 69.3(5) ?
C36 C35 Fe 130.5(6) ?
N3 C36 C35 106.6(7) ?
N3 C36 C37 115.7(8) ?
C35 C36 C37 112.6(8) ?
N3 C36 H36 107.2 ?
C35 C36 H36 107.2 ?
C37 C36 H36 107.2 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
N3 C38 H38A 109.5 ?
N3 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
N3 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
N3 C39 H39A 109.5 ?
N3 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
N3 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C42 C41 C45 105.1(8) ?
C42 C41 P2 132.1(7) ?
C45 C41 P2 122.6(7) ?
C42 C41 Fe 69.8(5) ?
C45 C41 Fe 68.8(5) ?
P2 C41 Fe 129.2(5) ?
C43 C42 C41 108.9(9) ?
C43 C42 Fe 70.4(6) ?
C41 C42 Fe 69.2(5) ?
C43 C42 H42 125.5 ?
C41 C42 H42 125.5 ?
Fe C42 H42 126.5 ?
C42 C43 C44 108.6(9) ?
C42 C43 Fe 69.7(6) ?
C44 C43 Fe 70.2(6) ?
C42 C43 H43 125.7 ?
C44 C43 H43 125.7 ?
Fe C43 H43 126 ?
C45 C44 C43 108.0(10) ?
C45 C44 Fe 68.8(6) ?
C43 C44 Fe 69.9(6) ?
C45 C44 H44 126 ?
C43 C44 H44 126 ?
Fe C44 H44 126.8 ?
C44 C45 C41 109.4(10) ?
C44 C45 Fe 71.3(6) ?
C41 C45 Fe 69.7(5) ?
C44 C45 H45 125.3 ?
C41 C45 H45 125.3 ?
Fe C45 H45 125.3 ?
C52 C51 C56 117.5(11) ?
C52 C51 P2 122.5(9) ?
C56 C51 P2 119.8(10) ?
C53 C52 C51 120.6(11) ?
C53 C52 H52 119.7 ?
C51 C52 H52 119.7 ?
C52 C53 C54 122.5(12) ?
C52 C53 H53 118.7 ?
C54 C53 H53 118.7 ?
C55 C54 C53 115.4(11) ?
C55 C54 H54 122.3 ?
C53 C54 H54 122.3 ?
C56 C55 C54 122.1(11) ?
C56 C55 H55 119 ?
C54 C55 H55 119 ?
C55 C56 C51 121.4(12) ?
C55 C56 H56 119.3 ?
C51 C56 H56 119.3 ?
C66 C61 C62 117.4(9) ?
C66 C61 P2 121.1(7) ?
C62 C61 P2 121.5(8) ?
C63 C62 C61 120.5(10) ?
C63 C62 H62 119.7 ?
C61 C62 H62 119.7 ?
C64 C63 C62 120.2(11) ?
C64 C63 H63 119.9 ?
C62 C63 H63 119.9 ?
C63 C64 C65 121.1(12) ?
C63 C64 H64 119.4 ?
C65 C64 H64 119.4 ?
C64 C65 C66 119.3(12) ?
C64 C65 H65 120.4 ?
C66 C65 H65 120.4 ?
C61 C66 C65 121.4(10) ?
C61 C66 H66 119.3 ?
C65 C66 H66 119.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 2.265(2) yes
Au1 S1 2.327(3) yes
Au2 P2 2.260(3) yes
Au2 S2 2.313(3) yes
P1 C31 1.799(9) yes
P1 C11 1.813(9) ?
P1 C21 1.831(9) ?
P2 C41 1.769(10) yes
P2 C61 1.803(10) ?
P2 C51 1.816(12) ?
S1 C1 1.678(15) yes
S2 C2 1.673(12) yes
N1 C1 1.158(18) yes
N2 C2 1.133(16) yes
N3 C39 1.463(12) ?
N3 C38 1.468(13) ?
N3 C36 1.482(11) ?
Fe C32 2.023(9) ?
Fe C45 2.025(10) ?
Fe C31 2.029(9) ?
Fe C35 2.032(8) ?
Fe C41 2.036(9) ?
Fe C42 2.044(9) ?
Fe C43 2.053(10) ?
Fe C34 2.056(9) ?
Fe C44 2.057(10) ?
Fe C33 2.060(9) ?
C11 C16 1.392(14) ?
C11 C12 1.395(13) ?
C12 C13 1.402(14) ?
C12 H12 0.93 ?
C13 C14 1.348(17) ?
C13 H13 0.93 ?
C14 C15 1.383(16) ?
C14 H14 0.93 ?
C15 C16 1.389(15) ?
C15 H15 0.93 ?
C16 H16 0.93 ?
C21 C26 1.369(14) ?
C21 C22 1.386(14) ?
C22 C23 1.401(16) ?
C22 H22 0.93 ?
C23 C24 1.339(18) ?
C23 H23 0.93 ?
C24 C25 1.380(19) ?
C24 H24 0.93 ?
C25 C26 1.369(16) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
C31 C35 1.427(12) ?
C31 C32 1.429(12) ?
C32 C33 1.396(12) ?
C32 H32 0.93 ?
C33 C34 1.412(13) ?
C33 H33 0.93 ?
C34 C35 1.418(12) ?
C34 H34 0.93 ?
C35 C36 1.522(12) ?
C36 C37 1.535(13) ?
C36 H36 0.98 ?
C37 H37A 0.96 ?
C37 H37B 0.96 ?
C37 H37C 0.96 ?
C38 H38A 0.96 ?
C38 H38B 0.96 ?
C38 H38C 0.96 ?
C39 H39A 0.96 ?
C39 H39B 0.96 ?
C39 H39C 0.96 ?
C41 C42 1.428(13) ?
C41 C45 1.439(14) ?
C42 C43 1.400(14) ?
C42 H42 0.93 ?
C43 C44 1.402(16) ?
C43 H43 0.93 ?
C44 C45 1.391(14) ?
C44 H44 0.93 ?
C45 H45 0.93 ?
C51 C52 1.377(16) ?
C51 C56 1.383(16) ?
C52 C53 1.337(16) ?
C52 H52 0.93 ?
C53 C54 1.416(16) ?
C53 H53 0.93 ?
C54 C55 1.366(17) ?
C54 H54 0.93 ?
C55 C56 1.354(16) ?
C55 H55 0.93 ?
C56 H56 0.93 ?
C61 C66 1.385(14) ?
C61 C62 1.403(14) ?
C62 C63 1.393(16) ?
C62 H62 0.93 ?
C63 C64 1.347(18) ?
C63 H63 0.93 ?
C64 C65 1.370(17) ?
C64 H64 0.93 ?
C65 C66 1.393(16) ?
C65 H65 0.93 ?
C66 H66 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C54 H54 N1 2_576 0.93 2.61 3.501(18) 160 yes
