#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:07 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127444.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_7127444
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                   10.104(2)
_cell_length_b                   30.250(6)
_cell_length_c                   33.535(7)
_cell_measurement_temperature    120
_cell_volume                     10250(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      120
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.825
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.825
_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            92994
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.180
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.031
_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    1.422
_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         3.052
_refine_diff_density_min         -3.104
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.438(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         14933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0467
_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)+(0.1112P)²+15.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                14675
_reflns_number_total             14933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07326a2.cif
_cod_data_source_block           ortho_120
_cod_depositor_comments
'Adding full bibliography for 7127435--7127450.cif.'
_cod_database_code               7127444
_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: 0.562(10)
 0.438(10)
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 0.74221(2) 0.71838(2) 0.57837(2) 0.03246(8) Uani 1 1 d . . . . .
Au2 Au 0.28727(4) 0.85409(2) 0.49104(2) 0.04558(10) Uani 1 1 d . . . . .
Fe1 Fe 0.24188(9) 0.71914(3) 0.57952(3) 0.02631(16) Uani 1 1 d . . . . .
N1 N 0.4337(6) 0.71369(19) 0.57882(18) 0.0316(10) Uani 1 1 d . . . . .
N3 N 1.0506(6) 0.72532(19) 0.58089(19) 0.0314(10) Uani 1 1 d . . . . .
N2 N 0.2584(6) 0.77392(19) 0.54924(18) 0.0325(11) Uani 1 1 d . . . . .
N4 N 0.2314(7) 0.68715(18) 0.52680(18) 0.0317(11) Uani 1 1 d . . . . .
O1 O 0.1273(7) 0.67376(19) 0.37867(18) 0.0428(13) Uani 1 1 d . . . . .
N9 N 0.2207(7) 0.33872(19) 0.39230(18) 0.0327(11) Uani 1 1 d . . . . .
N7 N 0.2432(7) 0.74722(18) 0.13116(17) 0.0308(10) Uani 1 1 d . . . . .
C4 C 0.9378(8) 0.7242(2) 0.5801(2) 0.0323(12) Uani 1 1 d . . . . .
O2 O 0.1447(8) 0.6033(2) 0.20562(19) 0.0451(14) Uani 1 1 d . . . . .
C3 C 0.5462(8) 0.7138(2) 0.5784(2) 0.0330(12) Uani 1 1 d . . . . .
C2 C 0.2665(9) 0.8040(2) 0.5284(2) 0.0380(14) Uani 1 1 d . . . . .
O3 O 0.3063(12) 0.4689(2) 0.2913(2) 0.068(3) Uani 1 1 d . . . . .
N5 N 0.2151(8) 0.6197(2) 0.41756(19) 0.0371(12) Uani 1 1 d . . . . .
H5 H 0.244332 0.592259 0.417879 0.044 Uiso 1 1 calc R U . . .
N6 N 0.2262(8) 0.6665(2) 0.23328(19) 0.0379(13) Uani 1 1 d . . . . .
H6 H 0.253753 0.678377 0.255773 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3102(9) 0.6533(2) 0.5181(2) 0.0391(16) Uani 1 1 d . . . . .
H6A H 0.371404 0.643732 0.537811 0.047 Uiso 1 1 calc R U . . .
N8 N 0.1721(11) 0.4665(2) 0.3461(3) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.112237 0.482178 0.358857 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1979(10) 0.5610(2) 0.3491(2) 0.0384(15) Uani 1 1 d . . . . .
H13 H 0.201864 0.546829 0.374370 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1432(8) 0.6988(2) 0.4988(2) 0.0337(13) Uani 1 1 d . . . . .
H5A H 0.085317 0.722747 0.504429 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1316(8) 0.6784(2) 0.4624(2) 0.0339(13) Uani 1 1 d . . . . .
H7 H 0.066813 0.687661 0.443625 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1572(7) 0.7134(2) 0.1335(2) 0.0344(13) Uani 1 1 d . . . . .
H28 H 0.099082 0.708523 0.111690 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1914(11) 0.4229(2) 0.3591(2) 0.0429(17) Uani 1 1 d . . . . .
C21 C 0.3008(9) 0.3531(2) 0.3628(2) 0.0391(15) Uani 1 1 d . . . . .
H21 H 0.369543 0.334033 0.353856 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1737(8) 0.6268(2) 0.3098(2) 0.0341(13) Uani 1 1 d . . . . .
H12 H 0.159288 0.657817 0.308362 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2177(8) 0.6434(2) 0.4536(2) 0.0350(13) Uani 1 1 d . . . . .
C8 C 0.3082(9) 0.6312(3) 0.4822(2) 0.0424(17) Uani 1 1 d . . . . .
H8A H 0.368633 0.607734 0.477242 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1701(8) 0.6361(2) 0.3820(2) 0.0334(13) Uani 1 1 d . . . . .
C11 C 0.1799(8) 0.6063(2) 0.3469(2) 0.0333(13) Uani 1 1 d . . . . .
C24 C 0.2281(8) 0.6932(2) 0.1990(2) 0.0350(13) Uani 1 1 d . . . . .
C25 C 0.3119(9) 0.7296(2) 0.1980(2) 0.0362(14) Uani 1 1 d . . . . .
H25 H 0.364796 0.736925 0.220438 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2881(12) 0.3940(3) 0.3448(3) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.343852 0.402209 0.323261 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1273(9) 0.3670(3) 0.4049(3) 0.0391(15) Uani 1 1 d . . . . .
H22 H 0.069986 0.357638 0.425703 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2374(13) 0.4872(2) 0.3153(3) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.1849(8) 0.6236(2) 0.2343(2) 0.0361(14) Uani 1 1 d . . . . .
C15 C 0.2102(12) 0.5363(2) 0.3142(2) 0.0438(18) Uani 1 1 d . . . . .
C20 C 0.1094(10) 0.4088(2) 0.3896(3) 0.0418(16) Uani 1 1 d . . . . .
H20 H 0.041985 0.427528 0.399814 0.050 Uiso 1 1 calc R U . . .
N10 N 0.4841(14) 0.6524(5) 0.3503(4) 0.081(4) Uani 1 1 d . . . . .
C16 C 0.2084(11) 0.5568(3) 0.2768(2) 0.0436(17) Uani 1 1 d . . . . .
H16 H 0.220565 0.539850 0.253227 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1884(9) 0.6025(2) 0.2744(2) 0.0364(14) Uani 1 1 d . . . . .
C26 C 0.1484(8) 0.6852(3) 0.1660(2) 0.0369(14) Uani 1 1 d . . . . .
H26 H 0.088894 0.660923 0.165681 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3175(8) 0.7555(2) 0.1633(2) 0.0344(13) Uani 1 1 d . . . . .
H27 H 0.376538 0.779919 0.162652 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5272(18) 0.6551(6) 0.3898(5) 0.081(4) Uani 1 1 d . . . . .
H29A H 0.509772 0.626951 0.403376 0.121 Uiso 1 1 calc R U . . .
H29B H 0.479681 0.678890 0.403484 0.121 Uiso 1 1 calc R U . . .
H29C H 0.622441 0.661209 0.390339 0.121 Uiso 1 1 calc R U . . .
C1 C 0.3131(15) 0.9064(4) 0.4565(4) 0.065(3) Uani 1 1 d . . . . .
O6 O 0.3894(17) 0.6966(7) 0.2968(3) 0.131(7) Uani 1 1 d . . . . .
N11 N 0.3293(19) 0.9367(4) 0.4369(4) 0.097(5) Uani 1 1 d . . . . .
C30 C 0.521(2) 0.6150(8) 0.3273(7) 0.130(11) Uani 1 1 d . . . . .
H30A H 0.617764 0.611862 0.327695 0.195 Uiso 1 1 calc R U . . .
H30B H 0.491286 0.619044 0.299710 0.195 Uiso 1 1 calc R U . . .
H30C H 0.480348 0.588437 0.338494 0.195 Uiso 1 1 calc R U . . .
C31 C 0.4240(17) 0.6885(6) 0.3344(5) 0.081(4) Uani 1 1 d . . . . .
H31 H 0.403718 0.711309 0.352858 0.098 Uiso 1 1 calc R U . . .
O5 O -0.0540(13) 0.5041(4) 0.3877(4) 0.087(3) Uiso 1 1 d . . . . .
O4 O 0.3796(18) 0.5411(6) 0.4282(5) 0.116(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 86.6(2) . 7_566 ?
C3 Au1 Au2 95.3(2) . 7_566 ?
C3 Au1 C4 178.0(3) . . ?
C2 Au2 Au1 85.5(2) . 7_466 ?
C1 Au2 Au1 98.1(4) . 7_466 ?
C1 Au2 C2 176.3(5) . . ?
N1 Fe1 N2 88.9(3) . . ?
N1 Fe1 N4 90.1(3) . . ?
N1 Fe1 N9 92.2(3) . 3_566 ?
N1 Fe1 N7 88.8(3) . 6_565 ?
N3 Fe1 N1 179.1(3) 1_455 . ?
N3 Fe1 N2 90.9(3) 1_455 . ?
N3 Fe1 N4 90.8(3) 1_455 . ?
N3 Fe1 N9 88.1(3) 1_455 3_566 ?
N3 Fe1 N7 90.3(3) 1_455 6_565 ?
N2 Fe1 N4 87.5(2) . . ?
N2 Fe1 N9 176.6(2) . 3_566 ?
N2 Fe1 N7 90.7(2) . 6_565 ?
N9 Fe1 N4 89.3(2) 3_566 . ?
N9 Fe1 N7 92.5(2) 3_566 6_565 ?
N7 Fe1 N4 177.9(3) 6_565 . ?
C3 N1 Fe1 175.0(6) . . ?
C4 N3 Fe1 172.3(6) . 1_655 ?
C2 N2 Fe1 173.9(6) . . ?
C6 N4 Fe1 122.0(5) . . ?
C6 N4 C5 116.5(6) . . ?
C5 N4 Fe1 121.5(5) . . ?
C21 N9 Fe1 124.3(5) . 3_566 ?
C22 N9 Fe1 119.0(5) . 3_566 ?
C22 N9 C21 116.6(6) . . ?
C28 N7 Fe1 118.9(5) . 6_564 ?
C27 N7 Fe1 123.9(5) . 6_564 ?
C27 N7 C28 117.2(6) . . ?
N3 C4 Au1 176.6(6) . . ?
N1 C3 Au1 176.0(6) . . ?
N2 C2 Au2 177.2(7) . . ?
C9 N5 H5 117.7 . . ?
C10 N5 H5 117.7 . . ?
C10 N5 C9 124.7(6) . . ?
C24 N6 H6 117.6 . . ?
C23 N6 H6 117.6 . . ?
C23 N6 C24 124.8(6) . . ?
N4 C6 H6A 118.1 . . ?
N4 C6 C8 123.9(7) . . ?
C8 C6 H6A 118.1 . . ?
C18 N8 H8 116.7 . . ?
C17 N8 H8 116.7 . . ?
C17 N8 C18 126.6(9) . . ?
C11 C13 H13 120.1 . . ?
C11 C13 C15 119.9(7) . . ?
C15 C13 H13 120.1 . . ?
N4 C5 H5A 117.9 . . ?
N4 C5 C7 124.1(7) . . ?
C7 C5 H5A 117.9 . . ?
C5 C7 H7 120.9 . . ?
C5 C7 C9 118.2(7) . . ?
C9 C7 H7 120.9 . . ?
N7 C28 H28 118.1 . . ?
N7 C28 C26 123.8(7) . . ?
C26 C28 H28 118.1 . . ?
C19 C18 N8 125.4(8) . . ?
C20 C18 N8 116.0(8) . . ?
C20 C18 C19 118.6(7) . . ?
N9 C21 H21 118.3 . . ?
N9 C21 C19 123.4(8) . . ?
C19 C21 H21 118.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C14 121.1(6) . . ?
C14 C12 H12 119.4 . . ?
C7 C9 N5 123.6(7) . . ?
C8 C9 N5 118.2(7) . . ?
C8 C9 C7 118.2(6) . . ?
C6 C8 H8A 120.4 . . ?
C9 C8 C6 119.2(7) . . ?
C9 C8 H8A 120.4 . . ?
O1 C10 N5 122.4(7) . . ?
O1 C10 C11 121.0(6) . . ?
N5 C10 C11 116.5(6) . . ?
C13 C11 C12 119.7(6) . . ?
C13 C11 C10 124.6(6) . . ?
C12 C11 C10 115.7(6) . . ?
C25 C24 N6 119.0(7) . . ?
C26 C24 N6 123.1(7) . . ?
C26 C24 C25 117.9(6) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C27 119.2(7) . . ?
C27 C25 H25 120.4 . . ?
C18 C19 H19 120.8 . . ?
C21 C19 C18 118.5(8) . . ?
C21 C19 H19 120.8 . . ?
N9 C22 H22 117.9 . . ?
N9 C22 C20 124.1(8) . . ?
C20 C22 H22 117.9 . . ?
O3 C17 N8 124.7(8) . . ?
O3 C17 C15 123.0(8) . . ?
N8 C17 C15 112.3(8) . . ?
O2 C23 N6 124.5(7) . . ?
O2 C23 C14 120.5(7) . . ?
N6 C23 C14 115.0(7) . . ?
C13 C15 C17 121.5(7) . . ?
C13 C15 C16 120.8(7) . . ?
C16 C15 C17 117.4(7) . . ?
C18 C20 H20 120.6 . . ?
C22 C20 C18 118.7(8) . . ?
C22 C20 H20 120.6 . . ?
C29 N10 C30 118.7(19) . . ?
C31 N10 C29 117.7(15) . . ?
C31 N10 C30 123.0(17) . . ?
C15 C16 H16 120.3 . . ?
C14 C16 C15 119.5(7) . . ?
C14 C16 H16 120.3 . . ?
C12 C14 C23 122.4(6) . . ?
C16 C14 C12 118.9(7) . . ?
C16 C14 C23 118.6(7) . . ?
C28 C26 C24 118.9(7) . . ?
C28 C26 H26 120.6 . . ?
C24 C26 H26 120.6 . . ?
N7 C27 C25 122.8(7) . . ?
N7 C27 H27 118.6 . . ?
C25 C27 H27 118.6 . . ?
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(19) . . ?
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 115.2 . . ?
O6 C31 N10 130(2) . . ?
O6 C31 H31 115.2 . . ?
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 3.2298(6) 7_566 ?
Au1 C4 1.985(8) . ?
Au1 C3 1.985(8) . ?
Au2 C2 1.978(8) . ?
Au2 C1 1.978(11) . ?
Fe1 N1 1.946(6) . ?
Fe1 N3 1.942(7) 1_455 ?
Fe1 N2 1.951(6) . ?
Fe1 N4 2.018(6) . ?
Fe1 N9 2.001(6) 3_566 ?
Fe1 N7 2.014(6) 6_565 ?
N1 C3 1.137(10) . ?
N3 C4 1.140(11) . ?
N2 C2 1.149(10) . ?
N4 C6 1.331(9) . ?
N4 C5 1.343(9) . ?
O1 C10 1.224(9) . ?
N9 C21 1.351(10) . ?
N9 C22 1.343(10) . ?
N7 C28 1.346(9) . ?
N7 C27 1.337(9) . ?
O2 C23 1.210(10) . ?
O3 C17 1.200(12) . ?
N5 H5 0.8800 . ?
N5 C9 1.408(9) . ?
N5 C10 1.368(9) . ?
N6 H6 0.8800 . ?
N6 C24 1.403(9) . ?
N6 C23 1.366(10) . ?
C6 H6A 0.9500 . ?
C6 C8 1.377(10) . ?
N8 H8 0.8800 . ?
N8 C18 1.403(10) . ?
N8 C17 1.376(12) . ?
C13 H13 0.9500 . ?
C13 C11 1.382(9) . ?
C13 C15 1.396(10) . ?
C5 H5A 0.9500 . ?
C5 C7 1.373(9) . ?
C7 H7 0.9500 . ?
C7 C9 1.400(10) . ?
C28 H28 0.9500 . ?
C28 C26 1.384(10) . ?
C18 C19 1.397(13) . ?
C18 C20 1.385(12) . ?
C21 H21 0.9500 . ?
C21 C19 1.382(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(9) . ?
C12 C14 1.405(10) . ?
C9 C8 1.375(10) . ?
C8 H8A 0.9500 . ?
C10 C11 1.487(10) . ?
C24 C25 1.391(10) . ?
C24 C26 1.391(11) . ?
C25 H25 0.9500 . ?
C25 C27 1.401(10) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C20 1.374(10) . ?
C17 C15 1.509(11) . ?
C23 C14 1.489(10) . ?
C15 C16 1.400(11) . ?
C20 H20 0.9500 . ?
N10 C29 1.40(2) . ?
N10 C30 1.42(2) . ?
N10 C31 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C14 1.399(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 N11 1.138(15) . ?
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 -178.5(7) . . . . ?
Fe1 N4 C5 C7 179.9(6) . . . . ?
Fe1 N9 C21 C19 -177.1(8) 3_566 . . . ?
Fe1 N9 C22 C20 175.6(7) 3_566 . . . ?
Fe1 N7 C28 C26 173.1(6) 6_564 . . . ?
Fe1 N7 C27 C25 -175.4(6) 6_564 . . . ?
N4 C6 C8 C9 -2.0(15) . . . . ?
N4 C5 C7 C9 -0.8(12) . . . . ?
O1 C10 C11 C13 -164.6(9) . . . . ?
O1 C10 C11 C12 17.3(12) . . . . ?
N9 C21 C19 C18 3.1(15) . . . . ?
N9 C22 C20 C18 0.4(14) . . . . ?
N7 C28 C26 C24 3.1(12) . . . . ?
O2 C23 C14 C12 -149.9(9) . . . . ?
O2 C23 C14 C16 30.7(13) . . . . ?
O3 C17 C15 C13 -143.9(13) . . . . ?
O3 C17 C15 C16 31.0(19) . . . . ?
N5 C9 C8 C6 -178.3(8) . . . . ?
N5 C10 C11 C13 17.3(13) . . . . ?
N5 C10 C11 C12 -160.8(8) . . . . ?
N6 C24 C25 C27 177.8(7) . . . . ?
N6 C24 C26 C28 -180.0(8) . . . . ?
N6 C23 C14 C12 28.5(12) . . . . ?
N6 C23 C14 C16 -150.9(9) . . . . ?
C6 N4 C5 C7 -0.6(12) . . . . ?
N8 C18 C19 C21 175.3(10) . . . . ?
N8 C18 C20 C22 -177.2(9) . . . . ?
N8 C17 C15 C13 37.5(16) . . . . ?
N8 C17 C15 C16 -147.6(11) . . . . ?
C13 C15 C16 C14 -2.7(17) . . . . ?
C5 N4 C6 C8 2.0(13) . . . . ?
C5 C7 C9 N5 179.5(8) . . . . ?
C5 C7 C9 C8 0.8(12) . . . . ?
C7 C9 C8 C6 0.4(13) . . . . ?
C28 N7 C27 C25 2.3(11) . . . . ?
C18 N8 C17 O3 12(2) . . . . ?
C18 N8 C17 C15 -169.6(10) . . . . ?
C21 N9 C22 C20 0.1(13) . . . . ?
C9 N5 C10 O1 -0.2(14) . . . . ?
C9 N5 C10 C11 177.9(8) . . . . ?
C10 N5 C9 C7 26.5(13) . . . . ?
C10 N5 C9 C8 -154.8(9) . . . . ?
C11 C13 C15 C17 176.6(10) . . . . ?
C11 C13 C15 C16 1.9(16) . . . . ?
C11 C12 C14 C23 -178.8(8) . . . . ?
C11 C12 C14 C16 0.6(13) . . . . ?
C24 N6 C23 O2 0.0(14) . . . . ?
C24 N6 C23 C14 -178.3(8) . . . . ?
C24 C25 C27 N7 1.4(12) . . . . ?
C25 C24 C26 C28 0.8(12) . . . . ?
C19 C18 C20 C22 0.7(14) . . . . ?
C22 N9 C21 C19 -1.9(13) . . . . ?
C17 N8 C18 C19 5.1(18) . . . . ?
C17 N8 C18 C20 -177.2(11) . . . . ?
C17 C15 C16 C14 -177.6(10) . . . . ?
C23 N6 C24 C25 -157.8(8) . . . . ?
C23 N6 C24 C26 23.1(13) . . . . ?
C15 C13 C11 C12 0.2(14) . . . . ?
C15 C13 C11 C10 -177.8(9) . . . . ?
C15 C16 C14 C12 1.4(15) . . . . ?
C15 C16 C14 C23 -179.1(9) . . . . ?
C20 C18 C19 C21 -2.4(15) . . . . ?
C14 C12 C11 C13 -1.4(13) . . . . ?
C14 C12 C11 C10 176.8(8) . . . . ?
C26 C24 C25 C27 -2.9(12) . . . . ?
C27 N7 C28 C26 -4.7(11) . . . . ?
C29 N10 C31 O6 170.7(15) . . . . ?
C30 N10 C31 O6 0(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.562(10)
2 0.438(10)
