#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/42/2224255.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_2224255
loop_
_publ_author_name
'Tadbuppa, Primjira P.'
'Tiekink, Edward R. T.'
_publ_section_title
'[μ-1,1'-Bis(diphenylphosphino)ferrocene-κ²P:P']bis{[(Z)-O-isopropyl-N-(4-methylphenyl)thiocarbamato-κS]gold(I)}'
_journal_coeditor_code           HB5221
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1597
_journal_paper_doi               10.1107/S1600536809047898
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au2 Fe (C11 H14 N O S)2 (C17 H14 P)2]'
_chemical_formula_moiety         'C56 H56 Au2 Fe N2 O2 P2 S2'
_chemical_formula_sum            'C56 H56 Au2 Fe N2 O2 P2 S2'
_chemical_formula_weight         1364.87
_chemical_name_systematic
;
[μ-1,1'-Bis(diphenylphosphino)ferrocene-
κ²P:P']bis{[(Z)-
O-isopropyl-N-(4-methylphenyl)thiocarbamato-κS]gold(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.440(2)
_cell_angle_beta                 97.401(2)
_cell_angle_gamma                106.366(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1631(9)
_cell_length_b                   13.4959(14)
_cell_length_c                   13.5154(14)
_cell_measurement_reflns_used    2346
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     1325.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7710
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.972
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.74
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3790
_reflns_number_total             4651
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5221.cif
_cod_data_source_block           I
_cod_database_code               2224255
_cod_database_fobs_code          2224255
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.13463(4) 0.49437(2) 0.20439(2) 0.03125(11) Uani d . 1 . .
Fe Fe 0.5000 0.5000 0.0000 0.0270(3) Uani d S 1 . .
S S1 0.1355(3) 0.63009(17) 0.35458(14) 0.0434(5) Uani d . 1 . .
P P1 0.1284(2) 0.35677(14) 0.05834(13) 0.0266(4) Uani d . 1 . .
O O1 0.4456(6) 0.6118(4) 0.4008(3) 0.0351(11) Uani d . 1 . .
N N1 0.3945(9) 0.7445(5) 0.5308(5) 0.0457(17) Uani d . 1 . .
C C1 0.3418(10) 0.6707(6) 0.4401(6) 0.0382(18) Uani d . 1 . .
C C2 0.2892(11) 0.8073(7) 0.5704(6) 0.046(2) Uani d . 1 . .
C C3 0.2959(12) 0.8999(7) 0.5460(7) 0.057(2) Uani d . 1 . .
H H3 0.3647 0.9185 0.4993 0.069 Uiso calc R 1 . .
C C4 0.2016(12) 0.9663(7) 0.5898(7) 0.059(2) Uani d . 1 . .
H H4 0.2036 1.0270 0.5689 0.071 Uiso calc R 1 . .
C C5 0.1061(12) 0.9464(8) 0.6622(6) 0.056(2) Uani d . 1 . .
C C6 0.1049(13) 0.8551(9) 0.6871(6) 0.062(3) Uani d . 1 . .
H H6 0.0406 0.8381 0.7363 0.075 Uiso calc R 1 . .
C C7 0.1941(12) 0.7875(8) 0.6427(7) 0.056(2) Uani d . 1 . .
H H7 0.1897 0.7259 0.6625 0.068 Uiso calc R 1 . .
C C8 0.0014(15) 1.0160(9) 0.7055(8) 0.087(4) Uani d . 1 . .
H H8A -0.1098 0.9924 0.6548 0.130 Uiso calc R 1 . .
H H8B 0.0657 1.0926 0.7178 0.130 Uiso calc R 1 . .
H H8C -0.0201 1.0084 0.7723 0.130 Uiso calc R 1 . .
C C9 0.6271(10) 0.6486(7) 0.4650(6) 0.046(2) Uani d . 1 . .
H H9 0.6256 0.6677 0.5414 0.055 Uiso calc R 1 . .
C C10 0.6848(11) 0.5484(7) 0.4295(6) 0.047(2) Uani d . 1 . .
H H10A 0.6075 0.4880 0.4441 0.071 Uiso calc R 1 . .
H H10B 0.8042 0.5666 0.4682 0.071 Uiso calc R 1 . .
H H10C 0.6794 0.5267 0.3536 0.071 Uiso calc R 1 . .
C C11 0.7391(11) 0.7471(7) 0.4477(7) 0.060(2) Uani d . 1 . .
H H11A 0.6955 0.8079 0.4726 0.091 Uiso calc R 1 . .
H H11B 0.7357 0.7298 0.3723 0.091 Uiso calc R 1 . .
H H11C 0.8590 0.7680 0.4870 0.091 Uiso calc R 1 . .
C C12 0.2458(8) 0.4006(5) -0.0322(5) 0.0263(15) Uani d . 1 . .
C C13 0.2562(9) 0.5014(6) -0.0501(5) 0.0329(16) Uani d . 1 . .
H H13 0.2079 0.5535 -0.0145 0.039 Uiso calc R 1 . .
C C14 0.3500(10) 0.5101(7) -0.1288(6) 0.044(2) Uani d . 1 . .
H H14 0.3747 0.5680 -0.1558 0.053 Uiso calc R 1 . .
C C15 0.4004(10) 0.4153(7) -0.1600(5) 0.045(2) Uani d . 1 . .
H H15 0.4655 0.3996 -0.2116 0.054 Uiso calc R 1 . .
C C16 0.3375(9) 0.3480(6) -0.1013(5) 0.0354(17) Uani d . 1 . .
H H16 0.3534 0.2804 -0.1070 0.043 Uiso calc R 1 . .
C C17 -0.0903(8) 0.2718(5) -0.0236(5) 0.0267(15) Uani d . 1 . .
C C18 -0.2168(10) 0.2284(6) 0.0247(6) 0.0423(19) Uani d . 1 . .
H H18 -0.1893 0.2431 0.0985 0.051 Uiso calc R 1 . .
C C19 -0.3841(11) 0.1631(7) -0.0356(8) 0.058(2) Uani d . 1 . .
H H19 -0.4695 0.1317 -0.0030 0.070 Uiso calc R 1 . .
C C20 -0.4260(11) 0.1439(7) -0.1435(8) 0.057(2) Uani d . 1 . .
H H20 -0.5399 0.0997 -0.1843 0.068 Uiso calc R 1 . .
C C21 -0.3025(11) 0.1890(6) -0.1906(7) 0.049(2) Uani d . 1 . .
H H21 -0.3323 0.1767 -0.2638 0.059 Uiso calc R 1 . .
C C22 -0.1347(10) 0.2522(6) -0.1327(6) 0.0384(18) Uani d . 1 . .
H H22 -0.0499 0.2822 -0.1663 0.046 Uiso calc R 1 . .
C C23 0.2152(8) 0.2599(5) 0.0958(5) 0.0294(15) Uani d . 1 . .
C C24 0.3196(10) 0.2918(7) 0.1944(6) 0.0423(19) Uani d . 1 . .
H H24 0.3507 0.3648 0.2416 0.051 Uiso calc R 1 . .
C C25 0.3806(12) 0.2174(8) 0.2258(7) 0.059(2) Uani d . 1 . .
H H25 0.4512 0.2398 0.2946 0.070 Uiso calc R 1 . .
C C26 0.3391(12) 0.1131(8) 0.1582(7) 0.056(2) Uani d . 1 . .
H H26 0.3840 0.0639 0.1797 0.067 Uiso calc R 1 . .
C C27 0.2318(10) 0.0772(6) 0.0580(7) 0.048(2) Uani d . 1 . .
H H27 0.2006 0.0036 0.0119 0.057 Uiso calc R 1 . .
C C28 0.1709(9) 0.1516(6) 0.0263(6) 0.0400(18) Uani d . 1 . .
H H28 0.0993 0.1289 -0.0422 0.048 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 0.0000 0.0000 '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'
Fe Fe 0.3463 0.8444 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au S1 . . 178.17(8) ?
C13 Fe C13 2_665 . 180.0 ?
C13 Fe C12 2_665 . 138.7(3) ?
C13 Fe C12 . . 41.3(3) ?
C13 Fe C12 2_665 2_665 41.3(3) ?
C13 Fe C12 . 2_665 138.7(3) ?
C12 Fe C12 . 2_665 180.0 ?
C13 Fe C16 2_665 . 111.4(3) ?
C13 Fe C16 . . 68.6(3) ?
C12 Fe C16 . . 40.8(3) ?
C12 Fe C16 2_665 . 139.2(3) ?
C13 Fe C16 2_665 2_665 68.6(3) ?
C13 Fe C16 . 2_665 111.4(3) ?
C12 Fe C16 . 2_665 139.2(3) ?
C12 Fe C16 2_665 2_665 40.8(3) ?
C16 Fe C16 . 2_665 180.0(4) ?
C13 Fe C15 2_665 . 112.4(3) ?
C13 Fe C15 . . 67.6(3) ?
C12 Fe C15 . . 68.2(3) ?
C12 Fe C15 2_665 . 111.8(3) ?
C16 Fe C15 . . 40.4(3) ?
C16 Fe C15 2_665 . 139.6(3) ?
C13 Fe C15 2_665 2_665 67.6(3) ?
C13 Fe C15 . 2_665 112.4(3) ?
C12 Fe C15 . 2_665 111.8(3) ?
C12 Fe C15 2_665 2_665 68.2(3) ?
C16 Fe C15 . 2_665 139.6(3) ?
C16 Fe C15 2_665 2_665 40.4(3) ?
C15 Fe C15 . 2_665 180.0(2) ?
C13 Fe C14 2_665 2_665 40.2(3) ?
C13 Fe C14 . 2_665 139.8(3) ?
C12 Fe C14 . 2_665 111.2(3) ?
C12 Fe C14 2_665 2_665 68.8(3) ?
C16 Fe C14 . 2_665 111.6(3) ?
C16 Fe C14 2_665 2_665 68.4(3) ?
C15 Fe C14 . 2_665 139.6(3) ?
C15 Fe C14 2_665 2_665 40.4(3) ?
C13 Fe C14 2_665 . 139.8(3) ?
C13 Fe C14 . . 40.2(3) ?
C12 Fe C14 . . 68.8(3) ?
C12 Fe C14 2_665 . 111.2(3) ?
C16 Fe C14 . . 68.4(3) ?
C16 Fe C14 2_665 . 111.6(3) ?
C15 Fe C14 . . 40.4(3) ?
C15 Fe C14 2_665 . 139.6(3) ?
C14 Fe C14 2_665 . 180.0000(10) ?
C1 S1 Au . . 105.7(3) ?
C12 P1 C23 . . 108.0(3) ?
C12 P1 C17 . . 104.2(3) ?
C23 P1 C17 . . 104.0(3) ?
C12 P1 Au . . 114.8(2) ?
C23 P1 Au . . 110.6(2) ?
C17 P1 Au . . 114.5(2) ?
C1 O1 C9 . . 116.5(5) ?
C1 N1 C2 . . 120.7(7) ?
N1 C1 O1 . . 120.6(7) ?
N1 C1 S1 . . 125.4(6) ?
O1 C1 S1 . . 114.0(5) ?
C7 C2 C3 . . 117.1(8) ?
C7 C2 N1 . . 122.6(8) ?
C3 C2 N1 . . 119.9(8) ?
C2 C3 C4 . . 120.5(9) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 122.4(9) ?
C5 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
C6 C5 C4 . . 115.9(9) ?
C6 C5 C8 . . 122.3(10) ?
C4 C5 C8 . . 121.7(10) ?
C5 C6 C7 . . 122.3(9) ?
C5 C6 H6 . . 118.8 ?
C7 C6 H6 . . 118.8 ?
C2 C7 C6 . . 121.7(9) ?
C2 C7 H7 . . 119.1 ?
C6 C7 H7 . . 119.1 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O1 C9 C11 . . 110.2(6) ?
O1 C9 C10 . . 104.7(6) ?
C11 C9 C10 . . 113.9(7) ?
O1 C9 H9 . . 109.3 ?
C11 C9 H9 . . 109.3 ?
C10 C9 H9 . . 109.3 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C16 C12 C13 . . 106.7(6) ?
C16 C12 P1 . . 130.5(5) ?
C13 C12 P1 . . 122.8(5) ?
C16 C12 Fe . . 69.7(4) ?
C13 C12 Fe . . 68.9(4) ?
P1 C12 Fe . . 127.9(3) ?
C14 C13 C12 . . 109.3(7) ?
C14 C13 Fe . . 71.2(4) ?
C12 C13 Fe . . 69.7(4) ?
C14 C13 H13 . . 125.4 ?
C12 C13 H13 . . 125.4 ?
Fe C13 H13 . . 125.3 ?
C13 C14 C15 . . 107.0(7) ?
C13 C14 Fe . . 68.6(4) ?
C15 C14 Fe . . 69.3(4) ?
C13 C14 H14 . . 126.5 ?
C15 C14 H14 . . 126.5 ?
Fe C14 H14 . . 127.1 ?
C16 C15 C14 . . 109.2(7) ?
C16 C15 Fe . . 69.5(4) ?
C14 C15 Fe . . 70.3(4) ?
C16 C15 H15 . . 125.4 ?
C14 C15 H15 . . 125.4 ?
Fe C15 H15 . . 126.3 ?
C15 C16 C12 . . 107.9(7) ?
C15 C16 Fe . . 70.1(4) ?
C12 C16 Fe . . 69.5(4) ?
C15 C16 H16 . . 126.0 ?
C12 C16 H16 . . 126.0 ?
Fe C16 H16 . . 126.0 ?
C18 C17 C22 . . 119.3(7) ?
C18 C17 P1 . . 118.6(5) ?
C22 C17 P1 . . 122.1(6) ?
C17 C18 C19 . . 119.9(8) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.1(8) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C21 C20 C19 . . 120.0(8) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.8(8) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C21 C22 C17 . . 119.8(8) ?
C21 C22 H22 . . 120.1 ?
C17 C22 H22 . . 120.1 ?
C24 C23 C28 . . 119.2(7) ?
C24 C23 P1 . . 119.8(5) ?
C28 C23 P1 . . 121.0(5) ?
C23 C24 C25 . . 120.4(8) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C26 C25 C24 . . 120.2(8) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C27 . . 121.1(7) ?
C25 C26 H26 . . 119.5 ?
C27 C26 H26 . . 119.5 ?
C26 C27 C28 . . 118.7(8) ?
C26 C27 H27 . . 120.6 ?
C28 C27 H27 . . 120.6 ?
C27 C28 C23 . . 120.3(7) ?
C27 C28 H28 . . 119.9 ?
C23 C28 H28 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au S1 . 2.2883(19) y
Au P1 . 2.2520(17) y
Fe C13 2_665 2.025(6) ?
Fe C13 . 2.025(6) ?
Fe C12 . 2.036(6) ?
Fe C12 2_665 2.036(6) ?
Fe C16 . 2.039(7) ?
Fe C16 2_665 2.039(7) ?
Fe C15 . 2.046(7) ?
Fe C15 2_665 2.046(7) ?
Fe C14 2_665 2.059(7) ?
Fe C14 . 2.059(7) ?
S1 C1 . 1.753(7) ?
P1 C12 . 1.784(7) ?
P1 C23 . 1.814(7) ?
P1 C17 . 1.818(6) ?
O1 C1 . 1.370(9) ?
O1 C9 . 1.479(8) ?
N1 C1 . 1.253(9) ?
N1 C2 . 1.415(10) ?
C2 C7 . 1.365(12) ?
C2 C3 . 1.373(11) ?
C3 C4 . 1.390(12) ?
C3 H3 . 0.9400 ?
C4 C5 . 1.369(12) ?
C4 H4 . 0.9400 ?
C5 C6 . 1.369(13) ?
C5 C8 . 1.485(12) ?
C6 C7 . 1.372(12) ?
C6 H6 . 0.9400 ?
C7 H7 . 0.9400 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 H8C . 0.9700 ?
C9 C11 . 1.488(11) ?
C9 C10 . 1.519(10) ?
C9 H9 . 0.9900 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 H10C . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 H11C . 0.9700 ?
C12 C16 . 1.420(9) ?
C12 C13 . 1.433(9) ?
C13 C14 . 1.403(10) ?
C13 H13 . 0.9400 ?
C14 C15 . 1.416(11) ?
C14 H14 . 0.9400 ?
C15 C16 . 1.411(10) ?
C15 H15 . 0.9400 ?
C16 H16 . 0.9400 ?
C17 C18 . 1.377(10) ?
C17 C22 . 1.396(9) ?
C18 C19 . 1.382(11) ?
C18 H18 . 0.9400 ?
C19 C20 . 1.381(13) ?
C19 H19 . 0.9400 ?
C20 C21 . 1.358(12) ?
C20 H20 . 0.9400 ?
C21 C22 . 1.371(10) ?
C21 H21 . 0.9400 ?
C22 H22 . 0.9400 ?
C23 C24 . 1.358(9) ?
C23 C28 . 1.393(10) ?
C24 C25 . 1.386(10) ?
C24 H24 . 0.9400 ?
C25 C26 . 1.346(12) ?
C25 H25 . 0.9400 ?
C26 C27 . 1.378(12) ?
C26 H26 . 0.9400 ?
C27 C28 . 1.387(10) ?
C27 H27 . 0.9400 ?
C28 H28 . 0.9400 ?
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
C25 H25 N1 2_666 0.94 2.45 3.370(11) 167 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 O1 . . . . 178.4(7) ?
C2 N1 C1 S1 . . . . -3.5(11) ?
C9 O1 C1 N1 . . . . -6.9(10) ?
C9 O1 C1 S1 . . . . 174.8(5) ?
Au S1 C1 N1 . . . . 179.4(6) ?
Au S1 C1 O1 . . . . -2.4(6) ?
C1 N1 C2 C7 . . . . 101.8(9) ?
C1 N1 C2 C3 . . . . -85.8(10) ?
C7 C2 C3 C4 . . . . -3.1(13) ?
N1 C2 C3 C4 . . . . -175.9(7) ?
C2 C3 C4 C5 . . . . 3.3(14) ?
C3 C4 C5 C6 . . . . -1.7(13) ?
C3 C4 C5 C8 . . . . -178.0(9) ?
C4 C5 C6 C7 . . . . 0.2(13) ?
C8 C5 C6 C7 . . . . 176.4(8) ?
C3 C2 C7 C6 . . . . 1.7(12) ?
N1 C2 C7 C6 . . . . 174.3(8) ?
C5 C6 C7 C2 . . . . -0.3(14) ?
C1 O1 C9 C11 . . . . -78.4(8) ?
C1 O1 C9 C10 . . . . 158.6(6) ?
C23 P1 C12 C16 . . . . 24.5(7) ?
C17 P1 C12 C16 . . . . -85.7(6) ?
Au P1 C12 C16 . . . . 148.3(5) ?
C23 P1 C12 C13 . . . . -158.2(5) ?
C17 P1 C12 C13 . . . . 91.7(5) ?
Au P1 C12 C13 . . . . -34.4(6) ?
C23 P1 C12 Fe . . . . -70.5(5) ?
C17 P1 C12 Fe . . . . 179.3(4) ?
Au P1 C12 Fe . . . . 53.3(4) ?
C13 Fe C12 C16 2_665 . . . -62.0(6) ?
C13 Fe C12 C16 . . . . 118.0(6) ?
C16 Fe C12 C16 2_665 . . . 180.0 ?
C15 Fe C12 C16 . . . . 37.6(4) ?
C15 Fe C12 C16 2_665 . . . -142.4(4) ?
C14 Fe C12 C16 2_665 . . . -98.9(4) ?
C14 Fe C12 C16 . . . . 81.1(4) ?
C13 Fe C12 C13 2_665 . . . 180.0 ?
C16 Fe C12 C13 . . . . -118.0(6) ?
C16 Fe C12 C13 2_665 . . . 62.0(6) ?
C15 Fe C12 C13 . . . . -80.4(4) ?
C15 Fe C12 C13 2_665 . . . 99.6(4) ?
C14 Fe C12 C13 2_665 . . . 143.1(4) ?
C14 Fe C12 C13 . . . . -36.9(4) ?
C13 Fe C12 P1 2_665 . . . 64.2(6) ?
C13 Fe C12 P1 . . . . -115.8(6) ?
C16 Fe C12 P1 . . . . 126.1(6) ?
C16 Fe C12 P1 2_665 . . . -53.9(6) ?
C15 Fe C12 P1 . . . . 163.8(5) ?
C15 Fe C12 P1 2_665 . . . -16.2(5) ?
C14 Fe C12 P1 2_665 . . . 27.3(5) ?
C14 Fe C12 P1 . . . . -152.7(5) ?
C16 C12 C13 C14 . . . . 0.7(7) ?
P1 C12 C13 C14 . . . . -177.2(5) ?
Fe C12 C13 C14 . . . . 60.5(5) ?
C16 C12 C13 Fe . . . . -59.8(4) ?
P1 C12 C13 Fe . . . . 122.3(5) ?
C12 Fe C13 C14 . . . . -119.8(6) ?
C12 Fe C13 C14 2_665 . . . 60.2(6) ?
C16 Fe C13 C14 . . . . -81.5(5) ?
C16 Fe C13 C14 2_665 . . . 98.5(5) ?
C15 Fe C13 C14 . . . . -37.8(5) ?
C15 Fe C13 C14 2_665 . . . 142.2(5) ?
C14 Fe C13 C14 2_665 . . . 180.0 ?
C12 Fe C13 C12 2_665 . . . 180.0 ?
C16 Fe C13 C12 . . . . 38.3(4) ?
C16 Fe C13 C12 2_665 . . . -141.7(4) ?
C15 Fe C13 C12 . . . . 82.0(4) ?
C15 Fe C13 C12 2_665 . . . -98.0(4) ?
C14 Fe C13 C12 2_665 . . . -60.2(6) ?
C14 Fe C13 C12 . . . . 119.8(6) ?
C12 C13 C14 C15 . . . . -0.6(7) ?
Fe C13 C14 C15 . . . . 59.0(5) ?
C12 C13 C14 Fe . . . . -59.6(4) ?
C13 Fe C14 C13 2_665 . . . 180.0 ?
C12 Fe C14 C13 . . . . 37.9(4) ?
C12 Fe C14 C13 2_665 . . . -142.1(4) ?
C16 Fe C14 C13 . . . . 81.9(5) ?
C16 Fe C14 C13 2_665 . . . -98.1(5) ?
C15 Fe C14 C13 . . . . 118.9(6) ?
C15 Fe C14 C13 2_665 . . . -61.1(6) ?
C13 Fe C14 C15 2_665 . . . 61.1(6) ?
C13 Fe C14 C15 . . . . -118.9(6) ?
C12 Fe C14 C15 . . . . -80.9(5) ?
C12 Fe C14 C15 2_665 . . . 99.1(5) ?
C16 Fe C14 C15 . . . . -37.0(4) ?
C16 Fe C14 C15 2_665 . . . 143.0(4) ?
C15 Fe C14 C15 2_665 . . . 180.0 ?
C13 C14 C15 C16 . . . . 0.3(8) ?
Fe C14 C15 C16 . . . . 58.8(5) ?
C13 C14 C15 Fe . . . . -58.5(5) ?
C13 Fe C15 C16 2_665 . . . 97.3(5) ?
C13 Fe C15 C16 . . . . -82.7(5) ?
C12 Fe C15 C16 . . . . -38.0(4) ?
C12 Fe C15 C16 2_665 . . . 142.0(4) ?
C14 Fe C15 C16 2_665 . . . 59.6(6) ?
C14 Fe C15 C16 . . . . -120.4(6) ?
C13 Fe C15 C14 2_665 . . . -142.3(4) ?
C13 Fe C15 C14 . . . . 37.7(4) ?
C12 Fe C15 C14 . . . . 82.4(5) ?
C12 Fe C15 C14 2_665 . . . -97.6(5) ?
C16 Fe C15 C14 . . . . 120.4(6) ?
C16 Fe C15 C14 2_665 . . . -59.6(6) ?
C14 C15 C16 C12 . . . . 0.1(8) ?
Fe C15 C16 C12 . . . . 59.4(5) ?
C14 C15 C16 Fe . . . . -59.3(5) ?
C13 C12 C16 C15 . . . . -0.5(7) ?
P1 C12 C16 C15 . . . . 177.2(5) ?
Fe C12 C16 C15 . . . . -59.8(5) ?
C13 C12 C16 Fe . . . . 59.3(4) ?
P1 C12 C16 Fe . . . . -123.0(6) ?
C13 Fe C16 C15 2_665 . . . -99.8(5) ?
C13 Fe C16 C15 . . . . 80.2(5) ?
C12 Fe C16 C15 . . . . 119.0(6) ?
C12 Fe C16 C15 2_665 . . . -61.0(6) ?
C14 Fe C16 C15 2_665 . . . -143.1(5) ?
C14 Fe C16 C15 . . . . 36.9(5) ?
C13 Fe C16 C12 2_665 . . . 141.2(4) ?
C13 Fe C16 C12 . . . . -38.8(4) ?
C12 Fe C16 C12 2_665 . . . 180.0 ?
C15 Fe C16 C12 . . . . -119.0(6) ?
C15 Fe C16 C12 2_665 . . . 61.0(6) ?
C14 Fe C16 C12 2_665 . . . 97.9(4) ?
C14 Fe C16 C12 . . . . -82.1(4) ?
C12 P1 C17 C18 . . . . -177.4(5) ?
C23 P1 C17 C18 . . . . 69.6(6) ?
Au P1 C17 C18 . . . . -51.2(6) ?
C12 P1 C17 C22 . . . . 0.7(6) ?
C23 P1 C17 C22 . . . . -112.3(6) ?
Au P1 C17 C22 . . . . 126.9(5) ?
C22 C17 C18 C19 . . . . 2.1(10) ?
P1 C17 C18 C19 . . . . -179.7(6) ?
C17 C18 C19 C20 . . . . -1.8(12) ?
C18 C19 C20 C21 . . . . 0.2(13) ?
C19 C20 C21 C22 . . . . 1.1(12) ?
C20 C21 C22 C17 . . . . -0.8(12) ?
C18 C17 C22 C21 . . . . -0.8(10) ?
P1 C17 C22 C21 . . . . -178.9(6) ?
C12 P1 C23 C24 . . . . 106.1(6) ?
C17 P1 C23 C24 . . . . -143.6(6) ?
Au P1 C23 C24 . . . . -20.2(6) ?
C12 P1 C23 C28 . . . . -76.4(6) ?
C17 P1 C23 C28 . . . . 33.9(7) ?
Au P1 C23 C28 . . . . 157.3(5) ?
C28 C23 C24 C25 . . . . -0.3(12) ?
P1 C23 C24 C25 . . . . 177.2(6) ?
C23 C24 C25 C26 . . . . 1.0(13) ?
C24 C25 C26 C27 . . . . -1.8(14) ?
C25 C26 C27 C28 . . . . 1.9(13) ?
C26 C27 C28 C23 . . . . -1.2(12) ?
C24 C23 C28 C27 . . . . 0.4(11) ?
P1 C23 C28 C27 . . . . -177.0(6) ?
