#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:55:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045496.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_7045496
loop_
_publ_author_name
'Holz, Julia'
'Ayerbe García, Marta'
'Frey, Wolfgang'
'Krupp, Felix'
'Peters, René'
_publ_section_title
;
 Diastereoselective synthesis, structure and reactivity studies of
 ferrocenyloxazoline gold(i) and gold(ii) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3880
_journal_page_last               3905
_journal_paper_doi               10.1039/c8dt00109j
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H44 Au2 Fe2 N2 O2'
_chemical_formula_sum            'C36 H44 Au2 Fe2 N2 O2'
_chemical_formula_weight         1042.37
_chemical_name_systematic
; 
 'tBuFOMeAu(I)' 
;
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.9149(7)
_cell_length_b                   10.9149(7)
_cell_length_c                   24.7765(18)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.15
_cell_volume                     2556.3(3)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59326
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.450
_exptl_absorpt_correction_T_max  0.2697
_exptl_absorpt_correction_T_min  0.1653
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       0.00135(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0359
_reflns_number_gt                6207
_reflns_number_total             6543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00109j2.cif
_cod_data_source_block           s2333lm
_cod_depositor_comments
'Adding full bibliography for 7045484--7045498.cif.'
_cod_database_code               7045496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Au1 Au 0.539030(11) -0.074815(10) 0.784483(4) 0.01295(2) Uani 1 1 d .
Fe1 Fe 0.63654(4) -0.29889(4) 0.868479(14) 0.01488(8) Uani 1 1 d .
N1 N 0.4602(2) -0.1009(2) 0.92276(8) 0.0149(4) Uani 1 1 d .
O1 O 0.3351(2) -0.3193(2) 0.95664(8) 0.0228(5) Uani 1 1 d .
C1 C 0.5073(3) -0.2514(3) 0.82062(10) 0.0152(5) Uani 1 1 d .
C2 C 0.4480(3) -0.3069(3) 0.87399(10) 0.0138(5) Uani 1 1 d .
C3 C 0.4308(3) -0.4468(3) 0.88046(10) 0.0191(5) Uani 1 1 d .
C4 C 0.4811(3) -0.4761(3) 0.83238(11) 0.0203(6) Uani 1 1 d .
H4 H 0.4833 -0.5604 0.8250 0.024 Uiso 1 1 calc R
C5 C 0.5275(3) -0.3595(3) 0.79721(10) 0.0178(5) Uani 1 1 d .
H5 H 0.5671 -0.3536 0.7625 0.021 Uiso 1 1 calc R
C6 C 0.8230(3) -0.1161(3) 0.88601(11) 0.0209(6) Uani 1 1 d .
H6 H 0.8465 -0.0218 0.8777 0.025 Uiso 1 1 calc R
C7 C 0.7577(3) -0.1909(3) 0.93394(11) 0.0244(6) Uani 1 1 d .
H7 H 0.7296 -0.1554 0.9636 0.029 Uiso 1 1 calc R
C8 C 0.7414(4) -0.3288(3) 0.93024(13) 0.0288(7) Uani 1 1 d .
H8 H 0.7001 -0.4012 0.9567 0.035 Uiso 1 1 calc R
C9 C 0.7978(4) -0.3383(4) 0.87987(13) 0.0313(7) Uani 1 1 d .
H9 H 0.8017 -0.4182 0.8669 0.038 Uiso 1 1 calc R
C10 C 0.8471(3) -0.2085(4) 0.85233(12) 0.0277(7) Uani 1 1 d .
H10 H 0.8890 -0.1865 0.8175 0.033 Uiso 1 1 calc R
C11 C 0.3675(4) -0.5506(3) 0.92636(12) 0.0321(7) Uani 1 1 d .
H11A H 0.2643 -0.5944 0.9255 0.048 Uiso 1 1 calc R
H11B H 0.4034 -0.5008 0.9607 0.048 Uiso 1 1 calc R
H11C H 0.3938 -0.6239 0.9227 0.048 Uiso 1 1 calc R
C12 C 0.4193(3) -0.2336(3) 0.91661(10) 0.0161(5) Uani 1 1 d .
C13 C 0.3399(4) -0.2260(3) 0.99941(11) 0.0252(7) Uani 1 1 d .
H13A H 0.4103 -0.2135 1.0273 0.030 Uiso 1 1 calc R
H13B H 0.2461 -0.2636 1.0167 0.030 Uiso 1 1 calc R
C14 C 0.3830(3) -0.0877(3) 0.97052(10) 0.0153(5) Uani 1 1 d .
H14 H 0.4512 -0.0071 0.9936 0.018 Uiso 1 1 calc R
C15 C 0.2602(3) -0.0636(3) 0.95408(11) 0.0200(6) Uani 1 1 d .
C16 C 0.1879(4) -0.0520(4) 1.00552(13) 0.0304(7) Uani 1 1 d .
H16A H 0.1068 -0.0412 0.9956 0.046 Uiso 1 1 calc R
H16B H 0.2555 0.0305 1.0265 0.046 Uiso 1 1 calc R
H16C H 0.1552 -0.1378 1.0273 0.046 Uiso 1 1 calc R
C17 C 0.3164(4) 0.0743(4) 0.92308(14) 0.0340(8) Uani 1 1 d .
H17A H 0.3573 0.0671 0.8888 0.051 Uiso 1 1 calc R
H17B H 0.3895 0.1519 0.9445 0.051 Uiso 1 1 calc R
H17C H 0.2389 0.0928 0.9159 0.051 Uiso 1 1 calc R
C18 C 0.1522(4) -0.1854(4) 0.91965(14) 0.0368(8) Uani 1 1 d .
H18A H 0.0757 -0.1675 0.9096 0.055 Uiso 1 1 calc R
H18B H 0.1131 -0.2737 0.9402 0.055 Uiso 1 1 calc R
H18C H 0.1982 -0.1933 0.8869 0.055 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Au1 N1 176.40(10) . 5_556
C1 Au1 Au1 91.98(7) . 5_556
N1 Au1 Au1 90.84(6) 5_556 5_556
C2 Fe1 C3 42.04(11) . .
C2 Fe1 C9 162.55(13) . .
C3 Fe1 C9 122.90(14) . .
C2 Fe1 C8 125.82(12) . .
C3 Fe1 C8 104.48(13) . .
C9 Fe1 C8 40.87(13) . .
C2 Fe1 C4 69.01(11) . .
C3 Fe1 C4 40.73(11) . .
C9 Fe1 C4 104.99(13) . .
C8 Fe1 C4 116.55(13) . .
C2 Fe1 C10 155.86(12) . .
C3 Fe1 C10 161.18(13) . .
C9 Fe1 C10 40.70(14) . .
C8 Fe1 C10 68.66(14) . .
C4 Fe1 C10 125.22(12) . .
C2 Fe1 C5 68.23(11) . .
C3 Fe1 C5 68.62(11) . .
C9 Fe1 C5 118.52(12) . .
C8 Fe1 C5 151.79(12) . .
C4 Fe1 C5 40.49(11) . .
C10 Fe1 C5 108.67(12) . .
C2 Fe1 C7 108.76(12) . .
C3 Fe1 C7 118.74(12) . .
C9 Fe1 C7 68.49(13) . .
C8 Fe1 C7 40.89(12) . .
C4 Fe1 C7 152.28(12) . .
C10 Fe1 C7 68.27(13) . .
C5 Fe1 C7 166.35(12) . .
C2 Fe1 C6 121.25(11) . .
C3 Fe1 C6 154.69(11) . .
C9 Fe1 C6 68.59(13) . .
C8 Fe1 C6 68.55(13) . .
C4 Fe1 C6 164.41(12) . .
C10 Fe1 C6 40.88(12) . .
C5 Fe1 C6 128.89(12) . .
C7 Fe1 C6 40.25(12) . .
C2 Fe1 C1 41.60(10) . .
C3 Fe1 C1 70.47(11) . .
C9 Fe1 C1 153.25(12) . .
C8 Fe1 C1 165.44(12) . .
C4 Fe1 C1 69.05(11) . .
C10 Fe1 C1 120.32(12) . .
C5 Fe1 C1 40.29(10) . .
C7 Fe1 C1 128.71(11) . .
C6 Fe1 C1 109.90(11) . .
C12 N1 C14 107.8(2) . .
C12 N1 Au1 130.24(18) . 5_556
C14 N1 Au1 121.83(17) . 5_556
C12 O1 C13 106.0(2) . .
C5 C1 C2 104.1(2) . .
C5 C1 Au1 126.38(19) . .
C2 C1 Au1 129.30(19) . .
C5 C1 Fe1 67.92(14) . .
C2 C1 Fe1 66.41(14) . .
Au1 C1 Fe1 132.88(14) . .
C12 C2 C3 123.3(2) . .
C12 C2 C1 127.1(2) . .
C3 C2 C1 109.4(2) . .
C12 C2 Fe1 121.43(18) . .
C3 C2 Fe1 69.23(16) . .
C1 C2 Fe1 71.99(14) . .
C4 C3 C2 106.6(2) . .
C4 C3 C11 123.3(3) . .
C2 C3 C11 130.0(3) . .
C4 C3 Fe1 69.90(17) . .
C2 C3 Fe1 68.73(15) . .
C11 C3 Fe1 128.2(2) . .
C5 C4 C3 108.7(2) . .
C5 C4 Fe1 70.18(16) . .
C3 C4 Fe1 69.37(16) . .
C5 C4 H4 125.7 . .
C3 C4 H4 125.7 . .
Fe1 C4 H4 126.4 . .
C4 C5 C1 111.2(2) . .
C4 C5 Fe1 69.34(15) . .
C1 C5 Fe1 71.79(14) . .
C4 C5 H5 124.4 . .
C1 C5 H5 124.4 . .
Fe1 C5 H5 126.0 . .
C7 C6 C10 107.4(3) . .
C7 C6 Fe1 69.50(17) . .
C10 C6 Fe1 68.62(18) . .
C7 C6 H6 126.3 . .
C10 C6 H6 126.3 . .
Fe1 C6 H6 127.1 . .
C6 C7 C8 108.4(3) . .
C6 C7 Fe1 70.25(16) . .
C8 C7 Fe1 68.82(16) . .
C6 C7 H7 125.8 . .
C8 C7 H7 125.8 . .
Fe1 C7 H7 126.7 . .
C9 C8 C7 107.7(3) . .
C9 C8 Fe1 69.45(17) . .
C7 C8 Fe1 70.29(16) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
Fe1 C8 H8 125.7 . .
C10 C9 C8 108.2(3) . .
C10 C9 Fe1 69.92(18) . .
C8 C9 Fe1 69.68(17) . .
C10 C9 H9 125.9 . .
C8 C9 H9 125.9 . .
Fe1 C9 H9 126.1 . .
C9 C10 C6 108.2(3) . .
C9 C10 Fe1 69.38(18) . .
C6 C10 Fe1 70.51(17) . .
C9 C10 H10 125.9 . .
C6 C10 H10 125.9 . .
Fe1 C10 H10 125.8 . .
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 O1 114.9(2) . .
N1 C12 C2 130.9(2) . .
O1 C12 C2 114.2(2) . .
O1 C13 C14 103.8(2) . .
O1 C13 H13A 111.0 . .
C14 C13 H13A 111.0 . .
O1 C13 H13B 111.0 . .
C14 C13 H13B 111.0 . .
H13A C13 H13B 109.0 . .
N1 C14 C13 100.7(2) . .
N1 C14 C15 112.7(2) . .
C13 C14 C15 115.5(2) . .
N1 C14 H14 109.2 . .
C13 C14 H14 109.2 . .
C15 C14 H14 109.2 . .
C17 C15 C18 109.5(3) . .
C17 C15 C16 107.9(3) . .
C18 C15 C16 109.3(3) . .
C17 C15 C14 110.3(2) . .
C18 C15 C14 111.0(2) . .
C16 C15 C14 108.7(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.992(3) .
Au1 N1 2.070(2) 5_556
Au1 Au1 2.8036(2) 5_556
Fe1 C2 2.021(3) .
Fe1 C3 2.027(3) .
Fe1 C9 2.030(3) .
Fe1 C8 2.032(3) .
Fe1 C4 2.034(3) .
Fe1 C10 2.037(3) .
Fe1 C5 2.045(3) .
Fe1 C7 2.052(3) .
Fe1 C6 2.062(3) .
Fe1 C1 2.097(2) .
N1 C12 1.294(4) .
N1 C14 1.501(3) .
N1 Au1 2.070(2) 5_556
O1 C12 1.358(3) .
O1 C13 1.453(3) .
C1 C5 1.427(4) .
C1 C2 1.464(4) .
C2 C12 1.450(4) .
C2 C3 1.452(4) .
C3 C4 1.414(4) .
C3 C11 1.507(4) .
C4 C5 1.412(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.415(4) .
C6 C10 1.431(4) .
C6 H6 0.9500 .
C7 C8 1.427(4) .
C7 H7 0.9500 .
C8 C9 1.418(5) .
C8 H8 0.9500 .
C9 C10 1.414(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C13 C14 1.518(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.544(4) .
C14 H14 1.0000 .
C15 C17 1.519(4) .
C15 C18 1.522(4) .
C15 C16 1.537(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
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
_geom_torsion_site_symmetry_1
N1 Au1 C1 C5 69.3(17) 5_556
Au1 Au1 C1 C5 -149.2(2) 5_556
N1 Au1 C1 C2 -104.9(16) 5_556
Au1 Au1 C1 C2 36.6(2) 5_556
N1 Au1 C1 Fe1 162.0(15) 5_556
Au1 Au1 C1 Fe1 -56.54(17) 5_556
C2 Fe1 C1 C5 -117.7(2) .
C3 Fe1 C1 C5 -79.64(18) .
C9 Fe1 C1 C5 45.6(3) .
C8 Fe1 C1 C5 -151.6(5) .
C4 Fe1 C1 C5 -36.12(17) .
C10 Fe1 C1 C5 83.3(2) .
C7 Fe1 C1 C5 168.67(18) .
C6 Fe1 C1 C5 127.27(17) .
C3 Fe1 C1 C2 38.05(15) .
C9 Fe1 C1 C2 163.3(3) .
C8 Fe1 C1 C2 -33.9(5) .
C4 Fe1 C1 C2 81.57(17) .
C10 Fe1 C1 C2 -158.99(16) .
C5 Fe1 C1 C2 117.7(2) .
C7 Fe1 C1 C2 -73.6(2) .
C6 Fe1 C1 C2 -115.04(16) .
C2 Fe1 C1 Au1 122.5(2) .
C3 Fe1 C1 Au1 160.6(2) .
C9 Fe1 C1 Au1 -74.2(3) .
C8 Fe1 C1 Au1 88.6(5) .
C4 Fe1 C1 Au1 -155.9(2) .
C10 Fe1 C1 Au1 -36.5(2) .
C5 Fe1 C1 Au1 -119.8(3) .
C7 Fe1 C1 Au1 48.9(2) .
C6 Fe1 C1 Au1 7.5(2) .
C5 C1 C2 C12 174.0(2) .
Au1 C1 C2 C12 -10.8(4) .
Fe1 C1 C2 C12 116.2(3) .
C5 C1 C2 C3 -1.5(3) .
Au1 C1 C2 C3 173.6(2) .
Fe1 C1 C2 C3 -59.34(19) .
C5 C1 C2 Fe1 57.79(17) .
Au1 C1 C2 Fe1 -127.0(2) .
C3 Fe1 C2 C12 117.2(3) .
C9 Fe1 C2 C12 82.6(4) .
C8 Fe1 C2 C12 47.1(3) .
C4 Fe1 C2 C12 155.4(2) .
C10 Fe1 C2 C12 -73.8(4) .
C5 Fe1 C2 C12 -161.0(2) .
C7 Fe1 C2 C12 4.8(2) .
C6 Fe1 C2 C12 -37.8(3) .
C1 Fe1 C2 C12 -123.0(3) .
C9 Fe1 C2 C3 -34.6(4) .
C8 Fe1 C2 C3 -70.12(19) .
C4 Fe1 C2 C3 38.14(15) .
C10 Fe1 C2 C3 169.0(3) .
C5 Fe1 C2 C3 81.76(16) .
C7 Fe1 C2 C3 -112.43(16) .
C6 Fe1 C2 C3 -154.98(15) .
C1 Fe1 C2 C3 119.8(2) .
C3 Fe1 C2 C1 -119.8(2) .
C9 Fe1 C2 C1 -154.4(4) .
C8 Fe1 C2 C1 170.05(16) .
C4 Fe1 C2 C1 -81.68(16) .
C10 Fe1 C2 C1 49.2(3) .
C5 Fe1 C2 C1 -38.06(15) .
C7 Fe1 C2 C1 127.74(16) .
C6 Fe1 C2 C1 85.20(18) .
C12 C2 C3 C4 -174.7(2) .
C1 C2 C3 C4 1.1(3) .
Fe1 C2 C3 C4 -60.0(2) .
C12 C2 C3 C11 7.9(5) .
C1 C2 C3 C11 -176.3(3) .
Fe1 C2 C3 C11 122.6(3) .
C12 C2 C3 Fe1 -114.7(2) .
C1 C2 C3 Fe1 61.03(18) .
C2 Fe1 C3 C4 117.9(2) .
C9 Fe1 C3 C4 -73.8(2) .
C8 Fe1 C3 C4 -114.05(18) .
C10 Fe1 C3 C4 -48.1(4) .
C5 Fe1 C3 C4 37.15(16) .
C7 Fe1 C3 C4 -155.56(17) .
C6 Fe1 C3 C4 175.7(2) .
C1 Fe1 C3 C4 80.24(17) .
C9 Fe1 C3 C2 168.30(15) .
C8 Fe1 C3 C2 128.04(16) .
C4 Fe1 C3 C2 -117.9(2) .
C10 Fe1 C3 C2 -166.0(3) .
C5 Fe1 C3 C2 -80.76(16) .
C7 Fe1 C3 C2 86.54(17) .
C6 Fe1 C3 C2 57.8(3) .
C1 Fe1 C3 C2 -37.67(14) .
C2 Fe1 C3 C11 -124.9(3) .
C9 Fe1 C3 C11 43.4(3) .
C8 Fe1 C3 C11 3.1(3) .
C4 Fe1 C3 C11 117.2(3) .
C10 Fe1 C3 C11 69.1(5) .
C5 Fe1 C3 C11 154.3(3) .
C7 Fe1 C3 C11 -38.4(3) .
C6 Fe1 C3 C11 -67.1(4) .
C1 Fe1 C3 C11 -162.6(3) .
C2 C3 C4 C5 -0.1(3) .
C11 C3 C4 C5 177.5(3) .
Fe1 C3 C4 C5 -59.34(19) .
C2 C3 C4 Fe1 59.22(19) .
C11 C3 C4 Fe1 -123.2(3) .
C2 Fe1 C4 C5 80.66(17) .
C3 Fe1 C4 C5 120.0(2) .
C9 Fe1 C4 C5 -116.59(18) .
C8 Fe1 C4 C5 -158.74(18) .
C10 Fe1 C4 C5 -77.1(2) .
C7 Fe1 C4 C5 171.3(2) .
C6 Fe1 C4 C5 -53.1(5) .
C1 Fe1 C4 C5 35.95(16) .
C2 Fe1 C4 C3 -39.33(16) .
C9 Fe1 C4 C3 123.42(18) .
C8 Fe1 C4 C3 81.3(2) .
C10 Fe1 C4 C3 162.92(17) .
C5 Fe1 C4 C3 -120.0(2) .
C7 Fe1 C4 C3 51.3(3) .
C6 Fe1 C4 C3 -173.1(4) .
C1 Fe1 C4 C3 -84.04(17) .
C3 C4 C5 C1 -0.9(3) .
Fe1 C4 C5 C1 -59.73(19) .
C3 C4 C5 Fe1 58.8(2) .
C2 C1 C5 C4 1.5(3) .
Au1 C1 C5 C4 -173.88(19) .
Fe1 C1 C5 C4 58.29(19) .
C2 C1 C5 Fe1 -56.80(17) .
Au1 C1 C5 Fe1 127.8(2) .
C2 Fe1 C5 C4 -82.74(17) .
C3 Fe1 C5 C4 -37.37(16) .
C9 Fe1 C5 C4 79.4(2) .
C8 Fe1 C5 C4 43.3(3) .
C10 Fe1 C5 C4 122.80(18) .
C7 Fe1 C5 C4 -162.5(5) .
C6 Fe1 C5 C4 163.96(17) .
C1 Fe1 C5 C4 -122.0(2) .
C2 Fe1 C5 C1 39.27(16) .
C3 Fe1 C5 C1 84.65(18) .
C9 Fe1 C5 C1 -158.54(18) .
C8 Fe1 C5 C1 165.3(3) .
C4 Fe1 C5 C1 122.0(2) .
C10 Fe1 C5 C1 -115.19(18) .
C7 Fe1 C5 C1 -40.5(6) .
C6 Fe1 C5 C1 -74.0(2) .
C2 Fe1 C6 C7 82.3(2) .
C3 Fe1 C6 C7 40.8(3) .
C9 Fe1 C6 C7 -81.6(2) .
C8 Fe1 C6 C7 -37.53(19) .
C4 Fe1 C6 C7 -149.8(4) .
C10 Fe1 C6 C7 -119.3(3) .
C5 Fe1 C6 C7 168.38(18) .
C1 Fe1 C6 C7 126.99(18) .
C2 Fe1 C6 C10 -158.43(17) .
C3 Fe1 C6 C10 160.1(2) .
C9 Fe1 C6 C10 37.70(18) .
C8 Fe1 C6 C10 81.8(2) .
C4 Fe1 C6 C10 -30.5(5) .
C5 Fe1 C6 C10 -72.3(2) .
C7 Fe1 C6 C10 119.3(3) .
C1 Fe1 C6 C10 -113.72(18) .
C10 C6 C7 C8 0.1(3) .
Fe1 C6 C7 C8 58.4(2) .
C10 C6 C7 Fe1 -58.3(2) .
C2 Fe1 C7 C6 -116.53(18) .
C3 Fe1 C7 C6 -161.43(17) .
C9 Fe1 C7 C6 81.8(2) .
C8 Fe1 C7 C6 120.0(3) .
C4 Fe1 C7 C6 163.1(2) .
C10 Fe1 C7 C6 37.91(18) .
C5 Fe1 C7 C6 -41.7(6) .
C1 Fe1 C7 C6 -74.2(2) .
C2 Fe1 C7 C8 123.5(2) .
C3 Fe1 C7 C8 78.6(2) .
C9 Fe1 C7 C8 -38.1(2) .
C4 Fe1 C7 C8 43.1(4) .
C10 Fe1 C7 C8 -82.1(2) .
C5 Fe1 C7 C8 -161.6(5) .
C6 Fe1 C7 C8 -120.0(3) .
C1 Fe1 C7 C8 165.78(19) .
C6 C7 C8 C9 0.4(3) .
Fe1 C7 C8 C9 59.6(2) .
C6 C7 C8 Fe1 -59.3(2) .
C2 Fe1 C8 C9 164.5(2) .
C3 Fe1 C8 C9 124.0(2) .
C4 Fe1 C8 C9 82.2(2) .
C10 Fe1 C8 C9 -37.6(2) .
C5 Fe1 C8 C9 52.3(4) .
C7 Fe1 C8 C9 -118.6(3) .
C6 Fe1 C8 C9 -81.6(2) .
C1 Fe1 C8 C9 -168.3(4) .
C2 Fe1 C8 C7 -76.8(2) .
C3 Fe1 C8 C7 -117.4(2) .
C9 Fe1 C8 C7 118.6(3) .
C4 Fe1 C8 C7 -159.18(19) .
C10 Fe1 C8 C7 81.0(2) .
C5 Fe1 C8 C7 171.0(2) .
C6 Fe1 C8 C7 37.0(2) .
C1 Fe1 C8 C7 -49.7(6) .
C7 C8 C9 C10 -0.7(3) .
Fe1 C8 C9 C10 59.5(2) .
C7 C8 C9 Fe1 -60.2(2) .
C2 Fe1 C9 C10 -165.5(3) .
C3 Fe1 C9 C10 167.61(17) .
C8 Fe1 C9 C10 -119.4(3) .
C4 Fe1 C9 C10 127.17(18) .
C5 Fe1 C9 C10 85.8(2) .
C7 Fe1 C9 C10 -81.3(2) .
C6 Fe1 C9 C10 -37.86(18) .
C1 Fe1 C9 C10 54.1(4) .
C2 Fe1 C9 C8 -46.1(5) .
C3 Fe1 C9 C8 -73.0(2) .
C4 Fe1 C9 C8 -113.4(2) .
C10 Fe1 C9 C8 119.4(3) .
C5 Fe1 C9 C8 -154.79(19) .
C7 Fe1 C9 C8 38.14(19) .
C6 Fe1 C9 C8 81.5(2) .
C1 Fe1 C9 C8 173.5(2) .
C8 C9 C10 C6 0.7(3) .
Fe1 C9 C10 C6 60.0(2) .
C8 C9 C10 Fe1 -59.3(2) .
C7 C6 C10 C9 -0.5(3) .
Fe1 C6 C10 C9 -59.3(2) .
C7 C6 C10 Fe1 58.9(2) .
C2 Fe1 C10 C9 169.4(2) .
C3 Fe1 C10 C9 -34.0(4) .
C8 Fe1 C10 C9 37.74(18) .
C4 Fe1 C10 C9 -70.4(2) .
C5 Fe1 C10 C9 -112.33(18) .
C7 Fe1 C10 C9 81.84(19) .
C6 Fe1 C10 C9 119.2(2) .
C1 Fe1 C10 C9 -155.01(17) .
C2 Fe1 C10 C6 50.2(3) .
C3 Fe1 C10 C6 -153.1(3) .
C9 Fe1 C10 C6 -119.2(2) .
C8 Fe1 C10 C6 -81.45(19) .
C4 Fe1 C10 C6 170.39(17) .
C5 Fe1 C10 C6 128.48(17) .
C7 Fe1 C10 C6 -37.34(17) .
C1 Fe1 C10 C6 85.80(19) .
C14 N1 C12 O1 -7.3(3) .
Au1 N1 C12 O1 167.82(17) 5_556
C14 N1 C12 C2 172.6(3) .
Au1 N1 C12 C2 -12.4(4) 5_556
C13 O1 C12 N1 -10.3(3) .
C13 O1 C12 C2 169.9(2) .
C3 C2 C12 N1 160.7(3) .
C1 C2 C12 N1 -14.3(5) .
Fe1 C2 C12 N1 76.1(3) .
C3 C2 C12 O1 -19.5(4) .
C1 C2 C12 O1 165.5(2) .
Fe1 C2 C12 O1 -104.0(2) .
C12 O1 C13 C14 22.6(3) .
C12 N1 C14 C13 20.5(3) .
Au1 N1 C14 C13 -155.12(19) 5_556
C12 N1 C14 C15 -103.1(3) .
Au1 N1 C14 C15 81.3(3) 5_556
O1 C13 C14 N1 -25.4(3) .
O1 C13 C14 C15 96.2(3) .
N1 C14 C15 C17 -62.1(3) .
C13 C14 C15 C17 -177.0(2) .
N1 C14 C15 C18 59.5(3) .
C13 C14 C15 C18 -55.4(3) .
N1 C14 C15 C16 179.8(2) .
C13 C14 C15 C16 64.9(3) .
