#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:07 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127438.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_7127438
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                   10.113(2)
_cell_length_b                   30.265(6)
_cell_length_c                   33.554(7)
_cell_measurement_temperature    140
_cell_volume                     10270(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      140
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.828
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.828
_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            93012
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.152
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.019
_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    1.420
_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         3.532
_refine_diff_density_min         -3.086
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.452(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         14996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1219P)²+8.7537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                14525
_reflns_number_total             14996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07326a2.cif
_cod_data_source_block           ortho_140
_cod_depositor_comments
'Adding full bibliography for 7127435--7127450.cif.'
_cod_database_code               7127438
_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   0.584
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.548(11)
 0.452(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 0.74212(3) 0.71838(2) 0.57838(2) 0.03912(9) Uani 1 1 d . . . . .
Au2 Au 0.28734(4) 0.85403(2) 0.49107(2) 0.05294(11) Uani 1 1 d . . . . .
Fe1 Fe 0.24180(9) 0.71912(3) 0.57957(3) 0.03219(18) Uani 1 1 d . . . . .
N1 N 0.4340(7) 0.7138(2) 0.57888(19) 0.0374(11) Uani 1 1 d . . . . .
N3 N 1.0509(6) 0.7252(2) 0.5811(2) 0.0366(11) Uani 1 1 d . . . . .
N2 N 0.2583(7) 0.7740(2) 0.5491(2) 0.0395(12) Uani 1 1 d . . . . .
N4 N 0.2314(7) 0.68688(18) 0.52680(19) 0.0377(11) Uani 1 1 d . . . . .
O1 O 0.1270(8) 0.6736(2) 0.37875(18) 0.0493(14) Uani 1 1 d . . . . .
N9 N 0.2206(7) 0.3388(2) 0.39221(19) 0.0393(12) Uani 1 1 d . . . . .
N7 N 0.2433(7) 0.74717(19) 0.13140(18) 0.0374(11) Uani 1 1 d . . . . .
C4 C 0.9360(9) 0.7240(2) 0.5799(2) 0.0405(14) Uani 1 1 d . . . . .
O2 O 0.1446(9) 0.6033(2) 0.20559(19) 0.0527(16) Uani 1 1 d . . . . .
C3 C 0.5469(8) 0.7137(2) 0.5784(2) 0.0393(13) Uani 1 1 d . . . . .
C2 C 0.2665(10) 0.8041(2) 0.5284(2) 0.0451(16) Uani 1 1 d . . . . .
O3 O 0.3063(13) 0.4690(2) 0.2914(3) 0.075(3) Uani 1 1 d . . . . .
N5 N 0.2146(9) 0.6197(2) 0.41742(19) 0.0429(13) Uani 1 1 d . . . . .
H5 H 0.243784 0.592325 0.417750 0.051 Uiso 1 1 calc R U . . .
N6 N 0.2266(8) 0.6665(2) 0.2332(2) 0.0443(14) Uani 1 1 d . . . . .
H6 H 0.254537 0.678212 0.255689 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3103(10) 0.6533(3) 0.5180(2) 0.0456(17) Uani 1 1 d . . . . .
H6A H 0.371623 0.643873 0.537692 0.055 Uiso 1 1 calc R U . . .
N8 N 0.1715(12) 0.4665(2) 0.3461(3) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.111110 0.482119 0.358695 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1975(10) 0.5611(2) 0.3492(2) 0.0451(17) Uani 1 1 d . . . . .
H13 H 0.202095 0.546897 0.374401 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1438(9) 0.6988(2) 0.4986(2) 0.0398(15) Uani 1 1 d . . . . .
H5A H 0.086921 0.723005 0.504105 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1316(8) 0.6782(2) 0.4625(2) 0.0401(14) Uani 1 1 d . . . . .
H7 H 0.066251 0.687285 0.443852 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1572(8) 0.7135(3) 0.1337(2) 0.0414(14) Uani 1 1 d . . . . .
H28 H 0.098634 0.708878 0.111995 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1911(11) 0.4228(2) 0.3591(3) 0.0493(19) Uani 1 1 d . . . . .
C21 C 0.3011(10) 0.3533(3) 0.3627(3) 0.0456(17) Uani 1 1 d . . . . .
H21 H 0.370331 0.334472 0.353918 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1739(9) 0.6267(2) 0.3097(2) 0.0415(15) Uani 1 1 d . . . . .
H12 H 0.160565 0.657689 0.308229 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2177(8) 0.6434(2) 0.4536(2) 0.0402(14) Uani 1 1 d . . . . .
C8 C 0.3090(10) 0.6312(3) 0.4820(3) 0.0496(19) Uani 1 1 d . . . . .
H8A H 0.370021 0.608038 0.476916 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1699(9) 0.6359(2) 0.3819(2) 0.0399(14) Uani 1 1 d . . . . .
C11 C 0.1787(9) 0.6062(2) 0.3470(2) 0.0385(14) Uani 1 1 d . . . . .
C24 C 0.2285(9) 0.6932(2) 0.1989(2) 0.0409(14) Uani 1 1 d . . . . .
C25 C 0.3124(10) 0.7295(2) 0.1979(2) 0.0433(16) Uani 1 1 d . . . . .
H25 H 0.365665 0.736706 0.220301 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2876(12) 0.3941(3) 0.3448(3) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.343006 0.402390 0.323184 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1272(9) 0.3670(3) 0.4049(3) 0.0449(16) Uani 1 1 d . . . . .
H22 H 0.069672 0.357568 0.425554 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2382(15) 0.4873(3) 0.3154(3) 0.059(3) Uani 1 1 d . . . . .
C23 C 0.1845(9) 0.6235(3) 0.2341(2) 0.0416(15) Uani 1 1 d . . . . .
C15 C 0.2097(12) 0.5363(3) 0.3144(3) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.1096(10) 0.4088(3) 0.3897(3) 0.0474(17) Uani 1 1 d . . . . .
H20 H 0.042895 0.427653 0.400098 0.057 Uiso 1 1 calc R U . . .
N10 N 0.4842(15) 0.6527(6) 0.3503(4) 0.088(4) Uani 1 1 d . . . . .
C16 C 0.2084(12) 0.5569(3) 0.2767(2) 0.0500(19) Uani 1 1 d . . . . .
H16 H 0.221081 0.539919 0.253159 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1885(9) 0.6024(2) 0.2743(2) 0.0421(15) Uani 1 1 d . . . . .
C26 C 0.1487(9) 0.6851(3) 0.1660(2) 0.0435(15) Uani 1 1 d . . . . .
H26 H 0.089800 0.660673 0.165595 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3172(8) 0.7553(3) 0.1633(2) 0.0411(14) Uani 1 1 d . . . . .
H27 H 0.375934 0.779770 0.162675 0.049 Uiso 1 1 calc R U . . .
C29 C 0.527(2) 0.6559(6) 0.3896(5) 0.096(5) Uani 1 1 d . . . . .
H29A H 0.498276 0.629700 0.404443 0.144 Uiso 1 1 calc R U . . .
H29B H 0.489372 0.682416 0.401860 0.144 Uiso 1 1 calc R U . . .
H29C H 0.623811 0.657727 0.390154 0.144 Uiso 1 1 calc R U . . .
C1 C 0.3144(16) 0.9064(4) 0.4567(5) 0.074(3) Uani 1 1 d . . . . .
O6 O 0.3879(18) 0.6975(8) 0.2968(3) 0.141(7) Uani 1 1 d . . . . .
N11 N 0.329(2) 0.9363(4) 0.4369(5) 0.104(6) Uani 1 1 d . . . . .
C30 C 0.520(2) 0.6153(9) 0.3272(7) 0.143(12) Uani 1 1 d . . . . .
H30A H 0.616436 0.612914 0.326072 0.215 Uiso 1 1 calc R U . . .
H30B H 0.484532 0.618444 0.300200 0.215 Uiso 1 1 calc R U . . .
H30C H 0.483285 0.588552 0.339540 0.215 Uiso 1 1 calc R U . . .
C31 C 0.4235(19) 0.6886(7) 0.3343(5) 0.093(5) Uani 1 1 d . . . . .
H31 H 0.403010 0.711273 0.352922 0.111 Uiso 1 1 calc R U . . .
O5 O -0.0550(14) 0.5038(5) 0.3875(4) 0.099(3) Uiso 1 1 d . . . . .
O4 O 0.382(2) 0.5408(6) 0.4284(6) 0.128(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 178.3(3) . . ?
C3 Au1 Au2 95.3(2) . 7_566 ?
C2 Au2 Au1 85.6(2) . 7_466 ?
C2 Au2 C1 176.0(5) . . ?
C1 Au2 Au1 98.2(5) . 7_466 ?
N1 Fe1 N2 88.8(3) . . ?
N1 Fe1 N4 90.1(3) . . ?
N1 Fe1 N9 92.3(3) . 3_566 ?
N1 Fe1 N7 88.7(3) . 6_565 ?
N3 Fe1 N1 178.9(3) 1_455 . ?
N3 Fe1 N2 91.0(3) 1_455 . ?
N3 Fe1 N4 91.0(3) 1_455 . ?
N3 Fe1 N9 87.9(3) 1_455 3_566 ?
N3 Fe1 N7 90.2(3) 1_455 6_565 ?
N2 Fe1 N4 87.5(2) . . ?
N2 Fe1 N9 176.6(3) . 3_566 ?
N2 Fe1 N7 90.9(2) . 6_565 ?
N9 Fe1 N4 89.2(2) 3_566 . ?
N9 Fe1 N7 92.4(3) 3_566 6_565 ?
N7 Fe1 N4 178.0(3) 6_565 . ?
C3 N1 Fe1 175.4(6) . . ?
C4 N3 Fe1 172.0(6) . 1_655 ?
C2 N2 Fe1 174.3(6) . . ?
C6 N4 Fe1 122.2(5) . . ?
C6 N4 C5 116.4(6) . . ?
C5 N4 Fe1 121.4(5) . . ?
C21 N9 Fe1 124.4(6) . 3_566 ?
C22 N9 Fe1 118.9(5) . 3_566 ?
C22 N9 C21 116.5(7) . . ?
C28 N7 Fe1 118.8(5) . 6_564 ?
C27 N7 Fe1 124.0(5) . 6_564 ?
C27 N7 C28 117.2(6) . . ?
N3 C4 Au1 176.9(6) . . ?
N1 C3 Au1 175.7(6) . . ?
N2 C2 Au2 176.9(8) . . ?
C9 N5 H5 117.4 . . ?
C10 N5 H5 117.4 . . ?
C10 N5 C9 125.2(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 124.1(7) . . ?
C8 C6 H6A 118.0 . . ?
C18 N8 H8 116.9 . . ?
C17 N8 H8 116.9 . . ?
C17 N8 C18 126.1(9) . . ?
C11 C13 H13 120.0 . . ?
C11 C13 C15 120.0(7) . . ?
C15 C13 H13 120.0 . . ?
N4 C5 H5A 118.0 . . ?
N4 C5 C7 124.1(7) . . ?
C7 C5 H5A 118.0 . . ?
C5 C7 H7 120.8 . . ?
C5 C7 C9 118.3(7) . . ?
C9 C7 H7 120.8 . . ?
N7 C28 H28 118.1 . . ?
N7 C28 C26 123.8(7) . . ?
C26 C28 H28 118.1 . . ?
C19 C18 N8 125.4(9) . . ?
C20 C18 N8 115.8(9) . . ?
C20 C18 C19 118.8(7) . . ?
N9 C21 H21 118.3 . . ?
N9 C21 C19 123.3(8) . . ?
C19 C21 H21 118.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C14 121.4(7) . . ?
C14 C12 H12 119.3 . . ?
C7 C9 N5 123.4(7) . . ?
C8 C9 N5 118.4(7) . . ?
C8 C9 C7 118.1(7) . . ?
C6 C8 H8A 120.6 . . ?
C9 C8 C6 118.9(7) . . ?
C9 C8 H8A 120.6 . . ?
O1 C10 N5 121.8(7) . . ?
O1 C10 C11 121.2(7) . . ?
N5 C10 C11 117.0(6) . . ?
C13 C11 C12 119.4(7) . . ?
C13 C11 C10 124.5(6) . . ?
C12 C11 C10 116.0(6) . . ?
C25 C24 N6 118.9(7) . . ?
C25 C24 C26 118.4(7) . . ?
C26 C24 N6 122.7(7) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C27 118.9(7) . . ?
C27 C25 H25 120.6 . . ?
C18 C19 H19 120.7 . . ?
C21 C19 C18 118.6(8) . . ?
C21 C19 H19 120.7 . . ?
N9 C22 H22 118.0 . . ?
N9 C22 C20 124.1(8) . . ?
C20 C22 H22 118.0 . . ?
O3 C17 N8 124.9(8) . . ?
O3 C17 C15 123.4(9) . . ?
N8 C17 C15 111.7(9) . . ?
O2 C23 N6 124.6(7) . . ?
O2 C23 C14 120.7(7) . . ?
N6 C23 C14 114.8(7) . . ?
C13 C15 C17 121.7(8) . . ?
C13 C15 C16 121.0(7) . . ?
C16 C15 C17 117.0(8) . . ?
C18 C20 H20 120.7 . . ?
C22 C20 C18 118.7(8) . . ?
C22 C20 H20 120.7 . . ?
C29 N10 C30 119(2) . . ?
C31 N10 C29 117.3(17) . . ?
C31 N10 C30 122.6(18) . . ?
C15 C16 H16 120.4 . . ?
C14 C16 C15 119.2(7) . . ?
C14 C16 H16 120.4 . . ?
C12 C14 C23 122.5(7) . . ?
C16 C14 C12 119.0(7) . . ?
C16 C14 C23 118.5(7) . . ?
C28 C26 C24 118.4(7) . . ?
C28 C26 H26 120.8 . . ?
C24 C26 H26 120.8 . . ?
N7 C27 C25 123.1(7) . . ?
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 180(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 114.6 . . ?
O6 C31 N10 131(2) . . ?
O6 C31 H31 114.6 . . ?
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 3.2316(6) 7_566 ?
Au1 C4 1.969(9) . ?
Au1 C3 1.980(9) . ?
Au2 C2 1.974(8) . ?
Au2 C1 1.979(12) . ?
Fe1 N1 1.951(7) . ?
Fe1 N3 1.940(7) 1_455 ?
Fe1 N2 1.957(7) . ?
Fe1 N4 2.024(6) . ?
Fe1 N9 2.003(6) 3_566 ?
Fe1 N7 2.022(6) 6_565 ?
N1 C3 1.142(11) . ?
N3 C4 1.163(12) . ?
N2 C2 1.149(11) . ?
N4 C6 1.325(9) . ?
N4 C5 1.345(10) . ?
O1 C10 1.227(9) . ?
N9 C21 1.355(10) . ?
N9 C22 1.344(11) . ?
N7 C28 1.343(10) . ?
N7 C27 1.329(10) . ?
O2 C23 1.206(10) . ?
O3 C17 1.196(13) . ?
N5 H5 0.8800 . ?
N5 C9 1.410(9) . ?
N5 C10 1.364(10) . ?
N6 H6 0.8800 . ?
N6 C24 1.408(9) . ?
N6 C23 1.370(10) . ?
C6 H6A 0.9500 . ?
C6 C8 1.381(11) . ?
N8 H8 0.8800 . ?
N8 C18 1.407(10) . ?
N8 C17 1.382(13) . ?
C13 H13 0.9500 . ?
C13 C11 1.381(9) . ?
C13 C15 1.392(11) . ?
C5 H5A 0.9500 . ?
C5 C7 1.370(10) . ?
C7 H7 0.9500 . ?
C7 C9 1.399(10) . ?
C28 H28 0.9500 . ?
C28 C26 1.383(11) . ?
C18 C19 1.392(14) . ?
C18 C20 1.385(13) . ?
C21 H21 0.9500 . ?
C21 C19 1.380(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.398(10) . ?
C12 C14 1.403(11) . ?
C9 C8 1.376(11) . ?
C8 H8A 0.9500 . ?
C10 C11 1.480(10) . ?
C24 C25 1.388(11) . ?
C24 C26 1.390(12) . ?
C25 H25 0.9500 . ?
C25 C27 1.398(11) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C20 1.373(11) . ?
C17 C15 1.512(11) . ?
C23 C14 1.493(10) . ?
C15 C16 1.410(11) . ?
C20 H20 0.9500 . ?
N10 C29 1.39(2) . ?
N10 C30 1.42(2) . ?
N10 C31 1.36(3) . ?
C16 H16 0.9500 . ?
C16 C14 1.394(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 N11 1.132(16) . ?
O6 C31 1.34(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 -178.1(8) . . . . ?
Fe1 N4 C5 C7 -179.7(7) . . . . ?
Fe1 N9 C21 C19 -177.3(8) 3_566 . . . ?
Fe1 N9 C22 C20 175.2(8) 3_566 . . . ?
Fe1 N7 C28 C26 172.6(7) 6_564 . . . ?
Fe1 N7 C27 C25 -175.1(7) 6_564 . . . ?
N4 C6 C8 C9 -2.3(16) . . . . ?
N4 C5 C7 C9 -2.0(13) . . . . ?
O1 C10 C11 C13 -165.0(10) . . . . ?
O1 C10 C11 C12 18.3(13) . . . . ?
N9 C21 C19 C18 3.6(16) . . . . ?
N9 C22 C20 C18 1.1(15) . . . . ?
N7 C28 C26 C24 3.8(13) . . . . ?
O2 C23 C14 C12 -149.9(10) . . . . ?
O2 C23 C14 C16 30.6(14) . . . . ?
O3 C17 C15 C13 -144.2(14) . . . . ?
O3 C17 C15 C16 30(2) . . . . ?
N5 C9 C8 C6 -178.1(9) . . . . ?
N5 C10 C11 C13 16.5(14) . . . . ?
N5 C10 C11 C12 -160.1(8) . . . . ?
N6 C24 C25 C27 178.1(8) . . . . ?
N6 C24 C26 C28 179.6(8) . . . . ?
N6 C23 C14 C12 28.9(13) . . . . ?
N6 C23 C14 C16 -150.6(9) . . . . ?
C6 N4 C5 C7 0.8(13) . . . . ?
N8 C18 C19 C21 175.0(10) . . . . ?
N8 C18 C20 C22 -177.4(10) . . . . ?
N8 C17 C15 C13 38.6(17) . . . . ?
N8 C17 C15 C16 -147.3(12) . . . . ?
C13 C15 C16 C14 -3.0(18) . . . . ?
C5 N4 C6 C8 1.4(14) . . . . ?
C5 C7 C9 N5 -180.0(8) . . . . ?
C5 C7 C9 C8 1.0(13) . . . . ?
C7 C9 C8 C6 1.0(14) . . . . ?
C28 N7 C27 C25 2.7(12) . . . . ?
C18 N8 C17 O3 13(2) . . . . ?
C18 N8 C17 C15 -169.8(11) . . . . ?
C21 N9 C22 C20 0.1(14) . . . . ?
C9 N5 C10 O1 -0.3(15) . . . . ?
C9 N5 C10 C11 178.1(8) . . . . ?
C10 N5 C9 C7 26.7(14) . . . . ?
C10 N5 C9 C8 -154.3(9) . . . . ?
C11 C13 C15 C17 176.4(11) . . . . ?
C11 C13 C15 C16 2.5(17) . . . . ?
C11 C12 C14 C23 -179.6(9) . . . . ?
C11 C12 C14 C16 -0.2(14) . . . . ?
C24 N6 C23 O2 0.4(15) . . . . ?
C24 N6 C23 C14 -178.4(8) . . . . ?
C24 C25 C27 N7 1.1(13) . . . . ?
C25 C24 C26 C28 0.2(13) . . . . ?
C19 C18 C20 C22 -0.1(15) . . . . ?
C22 N9 C21 C19 -2.5(14) . . . . ?
C17 N8 C18 C19 4.6(19) . . . . ?
C17 N8 C18 C20 -178.2(11) . . . . ?
C17 C15 C16 C14 -177.2(11) . . . . ?
C23 N6 C24 C25 -157.9(9) . . . . ?
C23 N6 C24 C26 22.6(14) . . . . ?
C15 C13 C11 C12 -0.8(15) . . . . ?
C15 C13 C11 C10 -177.4(10) . . . . ?
C15 C16 C14 C12 1.8(16) . . . . ?
C15 C16 C14 C23 -178.7(10) . . . . ?
C20 C18 C19 C21 -2.1(16) . . . . ?
C14 C12 C11 C13 -0.3(14) . . . . ?
C14 C12 C11 C10 176.5(9) . . . . ?
C26 C24 C25 C27 -2.5(13) . . . . ?
C27 N7 C28 C26 -5.2(12) . . . . ?
C29 N10 C31 O6 170.3(17) . . . . ?
C30 N10 C31 O6 -1(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.548(11)
2 0.452(11)
