#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:07 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127448.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_7127448
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                   10.472(2)
_cell_length_b                   30.641(6)
_cell_length_c                   34.155(7)
_cell_measurement_temperature    250
_cell_volume                     10959(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      250
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.840
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            97581
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.064
_diffrn_reflns_theta_min         1.457
_diffrn_source                   'MX2 beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.641
_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    1.330
_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         4.657
_refine_diff_density_min         -2.624
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.331(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         16060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2961
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                9474
_reflns_number_total             16060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07326a2.cif
_cod_data_source_block           ortho_250
_cod_depositor_comments
'Adding full bibliography for 7127435--7127450.cif.'
_cod_database_code               7127448
_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   0.946
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.669(19)
 0.331(19)
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. Others
 Fixed Uiso: N10(0.10135) C29(0.10135) O6(0.10135) C30(0.10135) C31(0.10135)
4.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)
4.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 0.74180(5) 0.71977(2) 0.57830(2) 0.0898(2) Uani 1 1 d . . . . .
Au2 Au 0.29045(13) 0.85659(3) 0.48729(3) 0.1276(4) Uani 1 1 d . . . . .
Fe1 Fe 0.24215(18) 0.72137(6) 0.57964(5) 0.0751(4) Uani 1 1 d . . . . .
N1 N 0.4445(12) 0.7159(5) 0.5779(4) 0.089(3) Uani 1 1 d . . . . .
N3 N 1.0386(13) 0.7282(5) 0.5810(4) 0.092(3) Uani 1 1 d . . . . .
N2 N 0.2588(15) 0.7812(4) 0.5470(4) 0.094(4) Uani 1 1 d . . . . .
N4 N 0.2300(14) 0.6874(4) 0.5230(3) 0.083(3) Uani 1 1 d . . . . .
O1 O 0.1172(17) 0.6723(4) 0.3784(3) 0.111(4) Uani 1 1 d . . . . .
N9 N 0.2173(15) 0.3406(4) 0.3896(3) 0.087(3) Uani 1 1 d . . . . .
N7 N 0.2407(15) 0.7439(5) 0.1351(3) 0.088(3) Uani 1 1 d . . . . .
C4 C 0.9329(14) 0.7259(6) 0.5798(5) 0.091(4) Uani 1 1 d . . . . .
O2 O 0.147(2) 0.6011(5) 0.2091(4) 0.130(6) Uani 1 1 d . . . . .
C3 C 0.552(2) 0.7162(5) 0.5778(5) 0.095(4) Uani 1 1 d . . . . .
C2 C 0.268(2) 0.8080(6) 0.5258(6) 0.104(5) Uani 1 1 d . . . . .
O3 O 0.314(3) 0.4713(5) 0.2950(5) 0.145(8) Uani 1 1 d . . . . .
N5 N 0.2208(17) 0.6220(5) 0.4165(4) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.259588 0.596882 0.416612 0.113 Uiso 1 1 calc R U . . .
N6 N 0.2221(19) 0.6644(5) 0.2353(4) 0.102(4) Uani 1 1 d . . . . .
H6 H 0.248944 0.676421 0.256846 0.122 Uiso 1 1 calc R U . . .
C6 C 0.313(2) 0.6544(5) 0.5134(5) 0.102(5) Uani 1 1 d . . . . .
H6A H 0.374040 0.645366 0.531702 0.122 Uiso 1 1 calc R U . . .
N8 N 0.175(2) 0.4682(5) 0.3473(5) 0.116(6) Uani 1 1 d . . . . .
H8 H 0.117554 0.483532 0.359369 0.139 Uiso 1 1 calc R U . . .
C13 C 0.198(2) 0.5618(5) 0.3497(5) 0.099(5) Uani 1 1 d . . . . .
H13 H 0.201826 0.548712 0.374559 0.119 Uiso 1 1 calc R U . . .
C5 C 0.1466(18) 0.6972(5) 0.4970(4) 0.088(4) Uani 1 1 d . . . . .
H5A H 0.092670 0.720984 0.502507 0.106 Uiso 1 1 calc R U . . .
C7 C 0.1285(17) 0.6760(6) 0.4613(4) 0.087(4) Uani 1 1 d . . . . .
H7 H 0.059000 0.682489 0.444879 0.104 Uiso 1 1 calc R U . . .
C28 C 0.1567(17) 0.7113(7) 0.1375(5) 0.095(4) Uani 1 1 d . . . . .
H28 H 0.100504 0.707166 0.116380 0.114 Uiso 1 1 calc R U . . .
C18 C 0.188(3) 0.4256(5) 0.3587(5) 0.104(6) Uani 1 1 d . . . . .
C21 C 0.298(2) 0.3572(7) 0.3628(5) 0.103(5) Uani 1 1 d . . . . .
H21 H 0.368308 0.339915 0.355277 0.124 Uiso 1 1 calc R U . . .
C12 C 0.171(2) 0.6264(5) 0.3109(4) 0.093(4) Uani 1 1 d . . . . .
H12 H 0.156668 0.656631 0.309079 0.112 Uiso 1 1 calc R U . . .
C9 C 0.2186(17) 0.6449(5) 0.4515(4) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.308(2) 0.6356(7) 0.4798(5) 0.111(6) Uani 1 1 d . . . . .
H8A H 0.369116 0.614137 0.474258 0.133 Uiso 1 1 calc R U . . .
C10 C 0.1681(18) 0.6349(5) 0.3821(4) 0.085(4) Uani 1 1 d . . . . .
C11 C 0.176(2) 0.6072(5) 0.3466(4) 0.093(5) Uani 1 1 d . . . . .
C24 C 0.224(2) 0.6897(6) 0.2014(4) 0.095(5) Uani 1 1 d . . . . .
C25 C 0.312(2) 0.7253(6) 0.1997(4) 0.093(4) Uani 1 1 d . . . . .
H25 H 0.369438 0.730920 0.220183 0.111 Uiso 1 1 calc R U . . .
C19 C 0.286(2) 0.3973(6) 0.3459(6) 0.110(6) Uani 1 1 d . . . . .
H19 H 0.341907 0.406020 0.325933 0.132 Uiso 1 1 calc R U . . .
C22 C 0.129(2) 0.3703(6) 0.4023(7) 0.107(5) Uani 1 1 d . . . . .
H22 H 0.076301 0.361808 0.423214 0.129 Uiso 1 1 calc R U . . .
C17 C 0.245(3) 0.4896(7) 0.3185(5) 0.126(8) Uani 1 1 d . . . . .
C23 C 0.1810(17) 0.6215(5) 0.2371(4) 0.086(4) Uani 1 1 d . . . . .
C15 C 0.214(2) 0.5358(5) 0.3157(5) 0.102(6) Uani 1 1 d . . . . .
C20 C 0.112(2) 0.4096(5) 0.3881(6) 0.102(5) Uani 1 1 d . . . . .
H20 H 0.045699 0.427048 0.398246 0.122 Uiso 1 1 calc R U . . .
N10 N 0.4759(16) 0.6562(5) 0.3493(5) 0.101 Uiso 1 1 d . U . . .
C16 C 0.204(3) 0.5569(6) 0.2800(5) 0.121(8) Uani 1 1 d . . . . .
H16 H 0.210168 0.540422 0.256842 0.145 Uiso 1 1 calc R U . . .
C14 C 0.185(2) 0.6019(5) 0.2772(4) 0.092(4) Uani 1 1 d . . . . .
C26 C 0.1466(18) 0.6828(6) 0.1696(4) 0.092(4) Uani 1 1 d . . . . .
H26 H 0.088236 0.659494 0.169195 0.111 Uiso 1 1 calc R U . . .
C27 C 0.309(2) 0.7506(6) 0.1667(5) 0.099(5) Uani 1 1 d . . . . .
H27 H 0.361591 0.775512 0.166729 0.119 Uiso 1 1 calc R U . . .
C29 C 0.517(2) 0.6577(6) 0.3849(6) 0.101 Uiso 1 1 d . U . . .
H29A H 0.451767 0.646433 0.402364 0.152 Uiso 1 1 calc R U . . .
H29B H 0.536389 0.687643 0.391835 0.152 Uiso 1 1 calc R U . . .
H29C H 0.593518 0.640053 0.387225 0.152 Uiso 1 1 calc R U . . .
C1 C 0.318(4) 0.9069(11) 0.4505(8) 0.146(10) Uani 1 1 d . . . . .
O6 O 0.3871(13) 0.6944(4) 0.2979(4) 0.101 Uiso 1 1 d . U . . .
N11 N 0.332(5) 0.9406(12) 0.4364(11) 0.24(3) Uani 1 1 d . . . . .
C30 C 0.511(2) 0.6249(6) 0.3261(6) 0.101 Uiso 1 1 d . U . . .
H30A H 0.582381 0.609375 0.337635 0.152 Uiso 1 1 calc R U . . .
H30B H 0.536209 0.636960 0.301056 0.152 Uiso 1 1 calc R U . . .
H30C H 0.440150 0.604869 0.322377 0.152 Uiso 1 1 calc R U . . .
C31 C 0.406(2) 0.6946(7) 0.3301(6) 0.101 Uiso 1 1 d . U . . .
H31 H 0.377994 0.718212 0.345505 0.122 Uiso 1 1 calc R U . . .
O5 O -0.029(3) 0.5078(10) 0.3909(9) 0.201(10) Uiso 1 1 d . . . . .
O4 O 0.388(3) 0.5468(9) 0.4250(8) 0.179(8) 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 86.0(5) . 7_566 ?
C3 Au1 Au2 96.3(5) . 7_566 ?
C3 Au1 C4 177.6(7) . . ?
C2 Au2 Au1 84.2(4) . 7_466 ?
C2 Au2 C1 177.3(13) . . ?
C1 Au2 Au1 98.2(10) . 7_466 ?
N1 Fe1 N3 178.9(6) . 1_455 ?
N1 Fe1 N2 88.4(6) . . ?
N1 Fe1 N4 89.8(5) . . ?
N1 Fe1 N9 93.6(6) . 3_566 ?
N1 Fe1 N7 88.9(6) . 6_565 ?
N3 Fe1 N2 90.5(6) 1_455 . ?
N3 Fe1 N4 90.4(5) 1_455 . ?
N3 Fe1 N9 87.5(6) 1_455 3_566 ?
N3 Fe1 N7 90.9(6) 1_455 6_565 ?
N2 Fe1 N4 87.3(5) . . ?
N2 Fe1 N9 176.8(5) . 3_566 ?
N2 Fe1 N7 91.6(5) . 6_565 ?
N9 Fe1 N4 90.3(5) 3_566 . ?
N7 Fe1 N4 178.3(6) 6_565 . ?
N7 Fe1 N9 90.9(5) 6_565 3_566 ?
C3 N1 Fe1 174.8(15) . . ?
C4 N3 Fe1 170.2(15) . 1_655 ?
C2 N2 Fe1 169.8(13) . . ?
C6 N4 Fe1 121.5(11) . . ?
C5 N4 Fe1 122.4(10) . . ?
C5 N4 C6 116.1(12) . . ?
C21 N9 Fe1 125.4(13) . 3_566 ?
C21 N9 C22 113.0(16) . . ?
C22 N9 Fe1 120.4(11) . 3_566 ?
C28 N7 Fe1 118.2(10) . 6_564 ?
C27 N7 Fe1 126.4(12) . 6_564 ?
C27 N7 C28 115.3(13) . . ?
N3 C4 Au1 178.1(19) . . ?
N1 C3 Au1 177.3(17) . . ?
N2 C2 Au2 178(2) . . ?
C9 N5 H5 116.9 . . ?
C10 N5 H5 116.9 . . ?
C10 N5 C9 126.3(14) . . ?
C24 N6 H6 117.6 . . ?
C23 N6 H6 117.6 . . ?
C23 N6 C24 124.7(14) . . ?
N4 C6 H6A 119.4 . . ?
C8 C6 N4 121.3(17) . . ?
C8 C6 H6A 119.4 . . ?
C18 N8 H8 116.5 . . ?
C18 N8 C17 127(2) . . ?
C17 N8 H8 116.5 . . ?
C11 C13 H13 119.6 . . ?
C11 C13 C15 120.8(14) . . ?
C15 C13 H13 119.6 . . ?
N4 C5 H5A 117.0 . . ?
N4 C5 C7 126.0(15) . . ?
C7 C5 H5A 117.0 . . ?
C5 C7 H7 122.0 . . ?
C9 C7 C5 116.1(14) . . ?
C9 C7 H7 122.0 . . ?
N7 C28 H28 117.9 . . ?
N7 C28 C26 124.3(15) . . ?
C26 C28 H28 117.9 . . ?
N8 C18 C19 124(2) . . ?
N8 C18 C20 119.8(19) . . ?
C20 C18 C19 115.2(15) . . ?
N9 C21 H21 117.8 . . ?
N9 C21 C19 124(2) . . ?
C19 C21 H21 117.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C14 120.6(14) . . ?
C14 C12 H12 119.7 . . ?
C7 C9 N5 124.7(14) . . ?
C8 C9 N5 119.4(15) . . ?
C8 C9 C7 115.9(14) . . ?
C6 C8 C9 124.2(19) . . ?
C6 C8 H8A 117.9 . . ?
C9 C8 H8A 117.9 . . ?
O1 C10 N5 121.4(13) . . ?
O1 C10 C11 117.3(13) . . ?
N5 C10 C11 121.2(13) . . ?
C13 C11 C10 120.9(13) . . ?
C12 C11 C13 120.1(14) . . ?
C12 C11 C10 118.9(13) . . ?
N6 C24 C25 117.8(15) . . ?
C26 C24 N6 124.6(17) . . ?
C26 C24 C25 117.7(14) . . ?
C24 C25 H25 121.5 . . ?
C27 C25 C24 117.0(16) . . ?
C27 C25 H25 121.5 . . ?
C18 C19 H19 120.2 . . ?
C21 C19 C18 119.5(17) . . ?
C21 C19 H19 120.2 . . ?
N9 C22 H22 117.0 . . ?
C20 C22 N9 126.0(19) . . ?
C20 C22 H22 117.0 . . ?
O3 C17 N8 124.1(18) . . ?
O3 C17 C15 122.7(17) . . ?
N8 C17 C15 113(2) . . ?
O2 C23 N6 123.4(14) . . ?
O2 C23 C14 122.1(15) . . ?
N6 C23 C14 114.4(13) . . ?
C13 C15 C17 121.4(15) . . ?
C16 C15 C13 116.7(15) . . ?
C16 C15 C17 121.8(14) . . ?
C18 C20 H20 119.3 . . ?
C22 C20 C18 121.3(19) . . ?
C22 C20 H20 119.3 . . ?
C29 N10 C30 120.5(18) . . ?
C29 N10 C31 122.4(16) . . ?
C30 N10 C31 116.3(17) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C14 122.1(15) . . ?
C14 C16 H16 118.9 . . ?
C12 C14 C23 122.7(14) . . ?
C12 C14 C16 119.7(14) . . ?
C16 C14 C23 117.6(14) . . ?
C28 C26 H26 120.7 . . ?
C24 C26 C28 118.6(16) . . ?
C24 C26 H26 120.7 . . ?
N7 C27 C25 126.8(18) . . ?
N7 C27 H27 116.6 . . ?
C25 C27 H27 116.6 . . ?
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 166(3) . . ?
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 120.0 . . ?
O6 C31 N10 120.0(19) . . ?
O6 C31 H31 120.0 . . ?
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 3.2789(13) 7_566 ?
Au1 C4 2.011(15) . ?
Au1 C3 1.99(2) . ?
Au2 C2 2.00(2) . ?
Au2 C1 2.01(3) . ?
Fe1 N1 2.127(13) . ?
Fe1 N3 2.142(14) 1_455 ?
Fe1 N2 2.153(14) . ?
Fe1 N4 2.202(11) . ?
Fe1 N9 2.186(13) 3_566 ?
Fe1 N7 2.181(11) 6_565 ?
N1 C3 1.12(3) . ?
N3 C4 1.11(2) . ?
N2 C2 1.10(2) . ?
N4 C6 1.37(2) . ?
N4 C5 1.28(2) . ?
O1 C10 1.269(19) . ?
N9 C21 1.35(2) . ?
N9 C22 1.37(2) . ?
N7 C28 1.33(2) . ?
N7 C27 1.31(2) . ?
O2 C23 1.20(2) . ?
O3 C17 1.21(3) . ?
N5 H5 0.8700 . ?
N5 C9 1.388(19) . ?
N5 C10 1.36(2) . ?
N6 H6 0.8700 . ?
N6 C24 1.392(19) . ?
N6 C23 1.39(2) . ?
C6 H6A 0.9400 . ?
C6 C8 1.28(2) . ?
N8 H8 0.8700 . ?
N8 C18 1.37(2) . ?
N8 C17 1.39(3) . ?
C13 H13 0.9400 . ?
C13 C11 1.41(2) . ?
C13 C15 1.42(2) . ?
C5 H5A 0.9400 . ?
C5 C7 1.39(2) . ?
C7 H7 0.9400 . ?
C7 C9 1.38(2) . ?
C28 H28 0.9400 . ?
C28 C26 1.40(2) . ?
C18 C19 1.42(3) . ?
C18 C20 1.37(3) . ?
C21 H21 0.9400 . ?
C21 C19 1.36(3) . ?
C12 H12 0.9400 . ?
C12 C11 1.36(2) . ?
C12 C14 1.38(2) . ?
C9 C8 1.37(3) . ?
C8 H8A 0.9400 . ?
C10 C11 1.48(2) . ?
C24 C25 1.43(3) . ?
C24 C26 1.37(2) . ?
C25 H25 0.9400 . ?
C25 C27 1.37(2) . ?
C19 H19 0.9400 . ?
C22 H22 0.9400 . ?
C22 C20 1.31(2) . ?
C17 C15 1.46(3) . ?
C23 C14 1.49(2) . ?
C15 C16 1.39(2) . ?
C20 H20 0.9400 . ?
N10 C29 1.29(3) . ?
N10 C30 1.30(2) . ?
N10 C31 1.53(3) . ?
C16 H16 0.9400 . ?
C16 C14 1.39(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C1 N11 1.15(4) . ?
O6 C31 1.12(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31 0.9400 . ?
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 -177.7(19) . . . . ?
Fe1 N4 C5 C7 -176.7(14) . . . . ?
Fe1 N9 C21 C19 -175.3(18) 3_566 . . . ?
Fe1 N9 C22 C20 175.0(19) 3_566 . . . ?
Fe1 N7 C28 C26 171.8(16) 6_564 . . . ?
Fe1 N7 C27 C25 -170.0(18) 6_564 . . . ?
N4 C6 C8 C9 -3(4) . . . . ?
N4 C5 C7 C9 -8(3) . . . . ?
O1 C10 C11 C13 -163(2) . . . . ?
O1 C10 C11 C12 22(3) . . . . ?
N9 C21 C19 C18 5(4) . . . . ?
N9 C22 C20 C18 -3(4) . . . . ?
N7 C28 C26 C24 3(3) . . . . ?
O2 C23 C14 C12 -152(2) . . . . ?
O2 C23 C14 C16 27(3) . . . . ?
O3 C17 C15 C13 -145(3) . . . . ?
O3 C17 C15 C16 32(5) . . . . ?
N5 C9 C8 C6 -179(2) . . . . ?
N5 C10 C11 C13 21(3) . . . . ?
N5 C10 C11 C12 -154(2) . . . . ?
N6 C24 C25 C27 -177.8(19) . . . . ?
N6 C24 C26 C28 179.0(19) . . . . ?
N6 C23 C14 C12 30(3) . . . . ?
N6 C23 C14 C16 -151(2) . . . . ?
C6 N4 C5 C7 4(3) . . . . ?
N8 C18 C19 C21 172(2) . . . . ?
N8 C18 C20 C22 -173(2) . . . . ?
N8 C17 C15 C13 43(4) . . . . ?
N8 C17 C15 C16 -140(3) . . . . ?
C13 C15 C16 C14 3(4) . . . . ?
C5 N4 C6 C8 2(3) . . . . ?
C5 C7 C9 N5 -176.6(17) . . . . ?
C5 C7 C9 C8 6(3) . . . . ?
C7 C9 C8 C6 -1(4) . . . . ?
C28 N7 C27 C25 7(3) . . . . ?
C18 N8 C17 O3 12(5) . . . . ?
C18 N8 C17 C15 -176(2) . . . . ?
C21 N9 C22 C20 7(3) . . . . ?
C9 N5 C10 O1 5(3) . . . . ?
C9 N5 C10 C11 -179.4(18) . . . . ?
C10 N5 C9 C7 24(3) . . . . ?
C10 N5 C9 C8 -159(2) . . . . ?
C11 C13 C15 C17 176(3) . . . . ?
C11 C13 C15 C16 -1(4) . . . . ?
C11 C12 C14 C23 -180(2) . . . . ?
C11 C12 C14 C16 1(4) . . . . ?
C24 N6 C23 O2 3(3) . . . . ?
C24 N6 C23 C14 -178.3(19) . . . . ?
C24 C25 C27 N7 -6(3) . . . . ?
C25 C24 C26 C28 -1(3) . . . . ?
C19 C18 C20 C22 -1(3) . . . . ?
C22 N9 C21 C19 -8(3) . . . . ?
C17 N8 C18 C19 8(4) . . . . ?
C17 N8 C18 C20 179(2) . . . . ?
C17 C15 C16 C14 -174(3) . . . . ?
C23 N6 C24 C25 -155.3(19) . . . . ?
C23 N6 C24 C26 24(3) . . . . ?
C15 C13 C11 C12 0(4) . . . . ?
C15 C13 C11 C10 -176(2) . . . . ?
C15 C16 C14 C12 -3(4) . . . . ?
C15 C16 C14 C23 178(2) . . . . ?
C20 C18 C19 C21 0(3) . . . . ?
C14 C12 C11 C13 1(3) . . . . ?
C14 C12 C11 C10 176(2) . . . . ?
C26 C24 C25 C27 2(3) . . . . ?
C27 N7 C28 C26 -6(3) . . . . ?
C29 N10 C31 O6 169(2) . . . . ?
C30 N10 C31 O6 0(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.669(19)
2 0.331(19)
