#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:07 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127439.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_7127439
loop_
_publ_author_name
'Ahmed, Manan'
'Xie, Zixi'
'Thoonen, Shannon'
'Hua, Carol'
'Kepert, Cameron J.'
'Price, Jason R.'
'Neville, Suzanne M.'
_publ_section_title
;
 A new spin crossover FeII coordination environment in a
 two-fold interpenetrated 3-D Hofmann-type framework material.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              85
_journal_page_last               88
_journal_paper_doi               10.1039/d0cc07326a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H18 Au2 Fe N10 O3, C3 H7 N O, 2(O)'
_chemical_formula_sum            'C31 H25 Au2 Fe N11 O6'
_chemical_formula_weight         1097.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-15
_audit_creation_method
;

Olex2 1.3

(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)

;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.121(2)
_cell_length_b                   30.275(6)
_cell_length_c                   33.568(7)
_cell_measurement_temperature    150
_cell_volume                     10286(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            93189
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.129
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.818
_refine_diff_density_min         -2.885
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.462(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         15039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1283P)²+3.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                14338
_reflns_number_total             15039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07326a2.cif
_cod_data_source_block           ortho_150
_cod_depositor_comments
'Adding full bibliography for 7127435--7127450.cif.'
_cod_database_code               7127439
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.585
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.538(11)
 0.462(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C6(H6A), N8(H8), C13(H13), C5(H5A), C7(H7), C28(H28),
 C21(H21), C12(H12), C8(H8A), C25(H25), C19(H19), C22(H22), C20(H20), C16(H16),
 C26(H26), C27(H27), C31(H31)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.74194(3) 0.71840(2) 0.57838(2) 0.04311(9) Uani 1 1 d . . . . .
Au2 Au 0.28728(4) 0.85404(2) 0.49103(2) 0.05714(12) Uani 1 1 d . . . . .
Fe1 Fe 0.24164(10) 0.71913(3) 0.57957(3) 0.03574(19) Uani 1 1 d . . . . .
N1 N 0.4335(7) 0.7137(2) 0.5789(2) 0.0414(12) Uani 1 1 d . . . . .
N3 N 1.0507(7) 0.7252(2) 0.5809(2) 0.0403(12) Uani 1 1 d . . . . .
N2 N 0.2577(8) 0.7739(2) 0.5491(2) 0.0437(13) Uani 1 1 d . . . . .
N4 N 0.2308(7) 0.68689(19) 0.5266(2) 0.0413(12) Uani 1 1 d . . . . .
O1 O 0.1259(8) 0.6734(2) 0.37892(19) 0.0535(15) Uani 1 1 d . . . . .
N9 N 0.2203(7) 0.3388(2) 0.3922(2) 0.0422(13) Uani 1 1 d . . . . .
N7 N 0.2443(8) 0.7471(2) 0.13146(18) 0.0408(12) Uani 1 1 d . . . . .
C4 C 0.9349(10) 0.7240(2) 0.5799(2) 0.0448(15) Uani 1 1 d . . . . .
O2 O 0.1443(9) 0.6031(2) 0.2058(2) 0.0557(16) Uani 1 1 d . . . . .
C3 C 0.5477(9) 0.7138(2) 0.5784(2) 0.0439(14) Uani 1 1 d . . . . .
C2 C 0.2658(10) 0.8043(3) 0.5284(3) 0.0497(17) Uani 1 1 d . . . . .
O3 O 0.3056(14) 0.4690(3) 0.2911(3) 0.080(3) Uani 1 1 d . . . . .
N5 N 0.2143(9) 0.6196(2) 0.4175(2) 0.0467(14) Uani 1 1 d . . . . .
H5 H 0.242997 0.592197 0.417878 0.056 Uiso 1 1 calc R U . . .
N6 N 0.2260(9) 0.6665(2) 0.2334(2) 0.0476(15) Uani 1 1 d . . . . .
H6 H 0.253096 0.678376 0.255860 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3094(10) 0.6532(3) 0.5180(2) 0.0492(18) Uani 1 1 d . . . . .
H6A H 0.370266 0.643678 0.537774 0.059 Uiso 1 1 calc R U . . .
N8 N 0.1718(12) 0.4666(2) 0.3461(3) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.112215 0.482202 0.358945 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1970(11) 0.5611(2) 0.3492(2) 0.0475(17) Uani 1 1 d . . . . .
H13 H 0.200900 0.547002 0.374421 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1437(9) 0.6986(2) 0.4986(2) 0.0435(15) Uani 1 1 d . . . . .
H5A H 0.086263 0.722624 0.504260 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1320(9) 0.6783(3) 0.4625(2) 0.0437(15) Uani 1 1 d . . . . .
H7 H 0.067196 0.687535 0.443805 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1570(9) 0.7136(3) 0.1336(3) 0.0452(15) Uani 1 1 d . . . . .
H28 H 0.098217 0.709021 0.111950 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1910(12) 0.4229(3) 0.3589(3) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.3009(10) 0.3534(3) 0.3625(3) 0.0495(18) Uani 1 1 d . . . . .
H21 H 0.370118 0.334675 0.353567 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1736(10) 0.6266(3) 0.3098(2) 0.0456(16) Uani 1 1 d . . . . .
H12 H 0.159918 0.657574 0.308399 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2178(9) 0.6435(2) 0.4537(2) 0.0445(15) Uani 1 1 d . . . . .
C8 C 0.3082(11) 0.6309(3) 0.4820(3) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.368518 0.607541 0.477021 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1695(9) 0.6361(2) 0.3820(2) 0.0442(16) Uani 1 1 d . . . . .
C11 C 0.1789(9) 0.6061(2) 0.3468(2) 0.0417(15) Uani 1 1 d . . . . .
C24 C 0.2283(9) 0.6932(3) 0.1989(2) 0.0453(16) Uani 1 1 d . . . . .
C25 C 0.3127(10) 0.7296(2) 0.1983(2) 0.0465(17) Uani 1 1 d . . . . .
H25 H 0.365595 0.736668 0.220783 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2862(14) 0.3943(3) 0.3447(3) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.341078 0.402573 0.322998 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1276(10) 0.3672(3) 0.4052(3) 0.0492(17) Uani 1 1 d . . . . .
H22 H 0.070957 0.357972 0.426174 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2369(15) 0.4874(3) 0.3153(3) 0.063(3) Uani 1 1 d . . . . .
C23 C 0.1847(9) 0.6235(3) 0.2343(2) 0.0453(16) Uani 1 1 d . . . . .
C15 C 0.2096(13) 0.5362(3) 0.3145(3) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.1102(11) 0.4086(3) 0.3898(3) 0.0526(19) Uani 1 1 d . . . . .
H20 H 0.043598 0.427520 0.400198 0.063 Uiso 1 1 calc R U . . .
N10 N 0.4846(16) 0.6525(6) 0.3504(4) 0.096(4) Uani 1 1 d . . . . .
C16 C 0.2088(12) 0.5566(3) 0.2766(2) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.221873 0.539701 0.253053 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1881(10) 0.6023(3) 0.2745(2) 0.0461(16) Uani 1 1 d . . . . .
C26 C 0.1491(10) 0.6853(3) 0.1662(3) 0.0482(17) Uani 1 1 d . . . . .
H26 H 0.089982 0.660968 0.165942 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3178(9) 0.7554(3) 0.1636(3) 0.0456(15) Uani 1 1 d . . . . .
H27 H 0.376161 0.779986 0.162923 0.055 Uiso 1 1 calc R U . . .
C29 C 0.532(2) 0.6551(6) 0.3896(5) 0.098(5) Uani 1 1 d . . . . .
H29A H 0.499197 0.629971 0.404998 0.147 Uiso 1 1 calc R U . . .
H29B H 0.501961 0.682704 0.401797 0.147 Uiso 1 1 calc R U . . .
H29C H 0.629129 0.654530 0.389264 0.147 Uiso 1 1 calc R U . . .
C1 C 0.3140(17) 0.9069(4) 0.4567(5) 0.078(4) Uani 1 1 d . . . . .
O6 O 0.3878(18) 0.6976(8) 0.2967(4) 0.145(7) Uani 1 1 d . . . . .
N11 N 0.328(2) 0.9363(4) 0.4374(5) 0.109(6) Uani 1 1 d . . . . .
C30 C 0.521(2) 0.6135(9) 0.3277(8) 0.150(13) Uani 1 1 d . . . . .
H30A H 0.617925 0.611988 0.325483 0.224 Uiso 1 1 calc R U . . .
H30B H 0.482421 0.615103 0.301075 0.224 Uiso 1 1 calc R U . . .
H30C H 0.488981 0.587002 0.341406 0.224 Uiso 1 1 calc R U . . .
C31 C 0.4237(19) 0.6888(6) 0.3339(5) 0.091(5) Uani 1 1 d . . . . .
H31 H 0.403728 0.711548 0.352467 0.109 Uiso 1 1 calc R U . . .
O5 O -0.0536(14) 0.5034(5) 0.3876(5) 0.103(4) Uiso 1 1 d . . . . .
O4 O 0.381(2) 0.5408(6) 0.4289(6) 0.127(5) Uiso 1 1 d . . . . .
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'
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
C4 Au1 Au2 86.3(2) . 7_566 ?
C4 Au1 C3 178.2(3) . . ?
C3 Au1 Au2 95.4(2) . 7_566 ?
C2 Au2 Au1 85.7(2) . 7_466 ?
C2 Au2 C1 175.7(6) . . ?
C1 Au2 Au1 98.5(5) . 7_466 ?
N1 Fe1 N2 89.0(3) . . ?
N1 Fe1 N4 90.1(3) . . ?
N1 Fe1 N9 92.3(3) . 3_566 ?
N1 Fe1 N7 89.0(3) . 6_565 ?
N3 Fe1 N1 179.1(3) 1_455 . ?
N3 Fe1 N2 90.9(3) 1_455 . ?
N3 Fe1 N4 90.7(3) 1_455 . ?
N3 Fe1 N9 87.9(3) 1_455 3_566 ?
N3 Fe1 N7 90.1(3) 1_455 6_565 ?
N2 Fe1 N4 87.3(3) . . ?
N2 Fe1 N9 176.4(3) . 3_566 ?
N2 Fe1 N7 90.9(3) . 6_565 ?
N9 Fe1 N4 89.3(3) 3_566 . ?
N9 Fe1 N7 92.5(3) 3_566 6_565 ?
N7 Fe1 N4 178.1(3) 6_565 . ?
C3 N1 Fe1 175.0(6) . . ?
C4 N3 Fe1 172.3(6) . 1_655 ?
C2 N2 Fe1 174.6(6) . . ?
C6 N4 Fe1 121.9(6) . . ?
C6 N4 C5 116.6(7) . . ?
C5 N4 Fe1 121.5(5) . . ?
C21 N9 Fe1 124.5(6) . 3_566 ?
C22 N9 Fe1 118.8(6) . 3_566 ?
C22 N9 C21 116.5(7) . . ?
C28 N7 Fe1 118.2(5) . 6_564 ?
C27 N7 Fe1 124.0(6) . 6_564 ?
C27 N7 C28 117.7(7) . . ?
N3 C4 Au1 176.7(7) . . ?
N1 C3 Au1 176.0(7) . . ?
N2 C2 Au2 176.5(8) . . ?
C9 N5 H5 117.6 . . ?
C10 N5 H5 117.6 . . ?
C10 N5 C9 124.8(6) . . ?
C24 N6 H6 117.6 . . ?
C23 N6 H6 117.6 . . ?
C23 N6 C24 124.7(7) . . ?
N4 C6 H6A 118.0 . . ?
N4 C6 C8 124.0(8) . . ?
C8 C6 H6A 118.0 . . ?
C18 N8 H8 116.8 . . ?
C17 N8 H8 116.8 . . ?
C17 N8 C18 126.4(10) . . ?
C11 C13 H13 120.0 . . ?
C11 C13 C15 120.1(7) . . ?
C15 C13 H13 120.0 . . ?
N4 C5 H5A 117.9 . . ?
N4 C5 C7 124.2(7) . . ?
C7 C5 H5A 117.9 . . ?
C5 C7 H7 120.8 . . ?
C5 C7 C9 118.3(8) . . ?
C9 C7 H7 120.8 . . ?
N7 C28 H28 118.5 . . ?
N7 C28 C26 122.9(8) . . ?
C26 C28 H28 118.5 . . ?
C19 C18 N8 125.6(9) . . ?
C19 C18 C20 118.2(8) . . ?
C20 C18 N8 116.1(9) . . ?
N9 C21 H21 118.5 . . ?
N9 C21 C19 122.9(9) . . ?
C19 C21 H21 118.5 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C14 121.3(7) . . ?
C14 C12 H12 119.4 . . ?
C7 C9 N5 123.5(7) . . ?
C8 C9 N5 118.1(7) . . ?
C8 C9 C7 118.4(7) . . ?
C6 C8 H8A 120.8 . . ?
C9 C8 C6 118.5(7) . . ?
C9 C8 H8A 120.8 . . ?
O1 C10 N5 122.0(7) . . ?
O1 C10 C11 121.4(7) . . ?
N5 C10 C11 116.6(6) . . ?
C13 C11 C12 119.8(7) . . ?
C13 C11 C10 124.4(7) . . ?
C12 C11 C10 115.7(6) . . ?
C25 C24 N6 118.3(7) . . ?
C26 C24 N6 122.9(8) . . ?
C26 C24 C25 118.8(7) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C27 118.3(8) . . ?
C27 C25 H25 120.8 . . ?
C18 C19 C21 119.2(9) . . ?
C18 C19 H19 120.4 . . ?
C21 C19 H19 120.4 . . ?
N9 C22 H22 118.2 . . ?
N9 C22 C20 123.7(9) . . ?
C20 C22 H22 118.2 . . ?
O3 C17 N8 124.7(8) . . ?
O3 C17 C15 123.3(9) . . ?
N8 C17 C15 111.9(9) . . ?
O2 C23 N6 124.7(7) . . ?
O2 C23 C14 120.2(7) . . ?
N6 C23 C14 115.0(7) . . ?
C13 C15 C17 122.4(8) . . ?
C13 C15 C16 121.0(7) . . ?
C16 C15 C17 116.4(8) . . ?
C18 C20 H20 120.3 . . ?
C22 C20 C18 119.4(9) . . ?
C22 C20 H20 120.3 . . ?
C29 N10 C30 117(2) . . ?
C31 N10 C29 119.0(18) . . ?
C31 N10 C30 123.6(19) . . ?
C15 C16 H16 120.8 . . ?
C14 C16 C15 118.4(7) . . ?
C14 C16 H16 120.8 . . ?
C12 C14 C23 122.4(7) . . ?
C16 C14 C12 119.4(7) . . ?
C16 C14 C23 118.2(7) . . ?
C28 C26 H26 120.5 . . ?
C24 C26 C28 119.1(8) . . ?
C24 C26 H26 120.5 . . ?
N7 C27 C25 123.0(8) . . ?
N7 C27 H27 118.5 . . ?
C25 C27 H27 118.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C1 Au2 179(2) . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C31 H31 114.3 . . ?
O6 C31 N10 131(2) . . ?
O6 C31 H31 114.3 . . ?
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 Au2 3.2326(6) 7_566 ?
Au1 C4 1.961(10) . ?
Au1 C3 1.971(9) . ?
Au2 C2 1.972(9) . ?
Au2 C1 1.990(13) . ?
Fe1 N1 1.949(7) . ?
Fe1 N3 1.942(7) 1_455 ?
Fe1 N2 1.957(7) . ?
Fe1 N4 2.031(6) . ?
Fe1 N9 2.003(6) 3_566 ?
Fe1 N7 2.025(6) 6_565 ?
N1 C3 1.156(12) . ?
N3 C4 1.173(13) . ?
N2 C2 1.154(12) . ?
N4 C6 1.326(10) . ?
N4 C5 1.335(10) . ?
O1 C10 1.217(10) . ?
N9 C21 1.364(11) . ?
N9 C22 1.346(11) . ?
N7 C28 1.347(10) . ?
N7 C27 1.333(10) . ?
O2 C23 1.211(11) . ?
O3 C17 1.203(14) . ?
N5 H5 0.8800 . ?
N5 C9 1.412(9) . ?
N5 C10 1.371(10) . ?
N6 H6 0.8800 . ?
N6 C24 1.412(10) . ?
N6 C23 1.367(11) . ?
C6 H6A 0.9500 . ?
C6 C8 1.382(11) . ?
N8 H8 0.8800 . ?
N8 C18 1.404(10) . ?
N8 C17 1.378(13) . ?
C13 H13 0.9500 . ?
C13 C11 1.378(9) . ?
C13 C15 1.390(11) . ?
C5 H5A 0.9500 . ?
C5 C7 1.367(10) . ?
C7 H7 0.9500 . ?
C7 C9 1.397(11) . ?
C28 H28 0.9500 . ?
C28 C26 1.389(11) . ?
C18 C19 1.381(15) . ?
C18 C20 1.390(14) . ?
C21 H21 0.9500 . ?
C21 C19 1.381(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(10) . ?
C12 C14 1.403(11) . ?
C9 C8 1.373(12) . ?
C8 H8A 0.9500 . ?
C10 C11 1.491(10) . ?
C24 C25 1.393(12) . ?
C24 C26 1.380(12) . ?
C25 H25 0.9500 . ?
C25 C27 1.405(11) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C20 1.368(11) . ?
C17 C15 1.505(12) . ?
C23 C14 1.493(11) . ?
C15 C16 1.417(12) . ?
C20 H20 0.9500 . ?
N10 C29 1.40(2) . ?
N10 C30 1.45(3) . ?
N10 C31 1.38(3) . ?
C16 H16 0.9500 . ?
C16 C14 1.401(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 N11 1.111(16) . ?
O6 C31 1.33(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C6 C8 -178.2(8) . . . . ?
Fe1 N4 C5 C7 179.9(7) . . . . ?
Fe1 N9 C21 C19 -177.5(8) 3_566 . . . ?
Fe1 N9 C22 C20 175.7(8) 3_566 . . . ?
Fe1 N7 C28 C26 173.0(7) 6_564 . . . ?
Fe1 N7 C27 C25 -175.4(7) 6_564 . . . ?
N4 C6 C8 C9 -2.0(17) . . . . ?
N4 C5 C7 C9 -1.2(14) . . . . ?
O1 C10 C11 C13 -164.0(10) . . . . ?
O1 C10 C11 C12 18.5(14) . . . . ?
N9 C21 C19 C18 3.7(17) . . . . ?
N9 C22 C20 C18 0.5(16) . . . . ?
N7 C28 C26 C24 3.9(14) . . . . ?
O2 C23 C14 C12 -149.9(10) . . . . ?
O2 C23 C14 C16 31.2(15) . . . . ?
O3 C17 C15 C13 -144.0(14) . . . . ?
O3 C17 C15 C16 31(2) . . . . ?
N5 C9 C8 C6 -177.9(9) . . . . ?
N5 C10 C11 C13 17.0(14) . . . . ?
N5 C10 C11 C12 -160.5(9) . . . . ?
N6 C24 C25 C27 178.2(8) . . . . ?
N6 C24 C26 C28 179.5(8) . . . . ?
N6 C23 C14 C12 28.3(14) . . . . ?
N6 C23 C14 C16 -150.6(10) . . . . ?
C6 N4 C5 C7 -0.2(13) . . . . ?
N8 C18 C19 C21 174.5(11) . . . . ?
N8 C18 C20 C22 -176.9(10) . . . . ?
N8 C17 C15 C13 37.4(18) . . . . ?
N8 C17 C15 C16 -148.1(12) . . . . ?
C13 C15 C16 C14 -3.2(18) . . . . ?
C5 N4 C6 C8 1.9(15) . . . . ?
C5 C7 C9 N5 179.3(8) . . . . ?
C5 C7 C9 C8 1.1(13) . . . . ?
C7 C9 C8 C6 0.4(15) . . . . ?
C28 N7 C27 C25 3.5(13) . . . . ?
C18 N8 C17 O3 12(2) . . . . ?
C18 N8 C17 C15 -169.7(12) . . . . ?
C21 N9 C22 C20 0.9(14) . . . . ?
C9 N5 C10 O1 -1.3(16) . . . . ?
C9 N5 C10 C11 177.6(8) . . . . ?
C10 N5 C9 C7 27.0(15) . . . . ?
C10 N5 C9 C8 -154.8(10) . . . . ?
C11 C13 C15 C17 176.6(11) . . . . ?
C11 C13 C15 C16 2.2(18) . . . . ?
C11 C12 C14 C23 -179.1(9) . . . . ?
C11 C12 C14 C16 -0.2(15) . . . . ?
C24 N6 C23 O2 -0.4(16) . . . . ?
C24 N6 C23 C14 -178.6(8) . . . . ?
C24 C25 C27 N7 0.9(14) . . . . ?
C25 C24 C26 C28 0.6(14) . . . . ?
C19 C18 C20 C22 0.1(16) . . . . ?
C22 N9 C21 C19 -3.0(14) . . . . ?
C17 N8 C18 C19 5(2) . . . . ?
C17 N8 C18 C20 -177.9(12) . . . . ?
C17 C15 C16 C14 -177.9(11) . . . . ?
C23 N6 C24 C25 -157.6(9) . . . . ?
C23 N6 C24 C26 23.5(14) . . . . ?
C15 C13 C11 C12 -0.2(16) . . . . ?
C15 C13 C11 C10 -177.6(10) . . . . ?
C15 C16 C14 C12 2.2(17) . . . . ?
C15 C16 C14 C23 -178.8(10) . . . . ?
C20 C18 C19 C21 -2.1(17) . . . . ?
C14 C12 C11 C13 -0.9(15) . . . . ?
C14 C12 C11 C10 176.8(9) . . . . ?
C26 C24 C25 C27 -2.9(13) . . . . ?
C27 N7 C28 C26 -5.9(13) . . . . ?
C29 N10 C31 O6 168.7(18) . . . . ?
C30 N10 C31 O6 -1(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.538(11)
2 0.462(11)
