#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:25:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549915.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_1549915
loop_
_publ_author_name
'Delgado, Teresa'
'Meneses-Sánchez, Manuel'
'Piñeiro-López, Lucía'
'Bartual-Murgui, Carlos'
'Muñoz, M Carmen'
'Real, José Antonio'
_publ_section_title
;
 Thermo- and photo-modulation of exciplex fluorescence in a 3D spin
 crossover Hofmann-type coordination polymer.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              8446
_journal_page_last               8452
_journal_paper_doi               10.1039/c8sc02677g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C40 H24 Au4 Fe2 N12, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 Fe2 N12'
_chemical_formula_weight         1976.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.2202(13)
_cell_length_b                   13.2404(5)
_cell_length_c                   15.2020(5)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      2.49
_cell_volume                     6137.0(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      120.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            218281
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.785
_diffrn_reflns_theta_min         2.391
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.042
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.7610. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.791
_refine_diff_density_min         -4.671
_refine_diff_density_rms         0.349
_refine_ls_abs_structure_details
;
 Flack x determined using 9459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         32791
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0438
_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)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                23132
_reflns_number_total             32791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02677g2.cif
_cod_data_source_block           lp1350_120k
_cod_depositor_comments
'Adding full bibliography for 1549915--1549918.cif.'
_cod_database_code               1549915
_shelx_shelxl_version_number     2016/6
_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   0.824
_shelx_estimated_absorpt_t_min   0.500
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Au1 Au 0.43843(2) 0.01452(3) 0.78415(2) 0.01677(8) Uani 1 1 d .
Au2 Au 0.46437(2) 0.48450(3) 0.28380(2) 0.01596(7) Uani 1 1 d .
Au3 Au 0.53775(2) 0.00083(2) 0.32462(2) 0.01464(7) Uani 1 1 d .
Au4 Au 0.56172(2) 0.49882(2) 0.34598(2) 0.01446(7) Uani 1 1 d .
Fe1 Fe 0.45078(5) 0.25096(11) 0.53401(10) 0.01047(16) Uani 1 1 d .
Fe2 Fe 0.55125(4) 0.24853(10) 0.08593(9) 0.00934(16) Uani 1 1 d .
N1 N 0.8868(2) 0.2120(6) 0.9693(5) 0.0143(14) Uani 1 1 d .
N2 N 0.5148(2) 0.2156(6) 0.5989(5) 0.0139(13) Uani 1 1 d .
N3 N 0.4401(3) 0.1613(6) 0.6234(5) 0.0150(14) Uani 1 1 d .
N4 N 0.4621(3) 0.3403(6) 0.4456(5) 0.0149(14) Uani 1 1 d .
N5 N 0.4423(2) -0.1404(6) 0.9428(5) 0.0148(14) Uani 1 1 d .
N6 N 0.4585(3) 0.3609(6) 0.6227(5) 0.0165(15) Uani 1 1 d .
N7 N 0.4862(2) 0.2714(6) 0.0225(5) 0.0143(13) Uani 1 1 d .
N8 N 0.1159(2) 0.2755(5) -0.3534(4) 0.0117(12) Uani 1 1 d .
N9 N 0.5421(2) 0.1490(5) 0.1680(5) 0.0133(13) Uani 1 1 d .
N10 N 0.5573(2) 0.3487(5) 0.1830(5) 0.0141(13) Uani 1 1 d .
N11 N 0.5593(2) 0.6519(5) 0.5010(5) 0.0128(12) Uani 1 1 d .
N12 N 0.5464(2) 0.1473(5) -0.0087(5) 0.0124(12) Uani 1 1 d .
C1 C 0.8662(3) 0.2127(7) 0.8732(6) 0.0160(16) Uani 1 1 d .
H1 H 0.882895 0.226745 0.836369 0.019 Uiso 1 1 calc R
C2 C 0.8218(3) 0.1938(7) 0.8256(6) 0.0163(15) Uani 1 1 d .
H2 H 0.809122 0.193137 0.757483 0.020 Uiso 1 1 calc R
C3 C 0.7952(3) 0.1758(7) 0.8760(6) 0.0160(16) Uani 1 1 d .
C4 C 0.8174(3) 0.1706(7) 0.9756(6) 0.0180(16) Uani 1 1 d .
H4 H 0.801801 0.153090 1.013965 0.022 Uiso 1 1 calc R
C5 C 0.8622(3) 0.1910(7) 1.0191(6) 0.0184(17) Uani 1 1 d .
H5 H 0.875979 0.190015 1.087076 0.022 Uiso 1 1 calc R
C6 C 0.7469(3) 0.1661(7) 0.8263(6) 0.0170(16) Uani 1 1 d .
C7 C 0.7254(3) 0.1837(7) 0.7289(6) 0.0189(16) Uani 1 1 d .
H7 H 0.742161 0.196257 0.691868 0.023 Uiso 1 1 calc R
C8 C 0.6800(3) 0.1832(6) 0.6842(6) 0.0175(15) Uani 1 1 d .
H8 H 0.666343 0.196471 0.617378 0.021 Uiso 1 1 calc R
C9 C 0.6541(3) 0.1638(7) 0.7352(6) 0.0183(17) Uani 1 1 d .
C10 C 0.6760(3) 0.1409(7) 0.8323(7) 0.026(2) Uani 1 1 d .
H10 H 0.659378 0.123496 0.868481 0.031 Uiso 1 1 calc R
C11 C 0.7212(3) 0.1427(8) 0.8774(6) 0.025(2) Uani 1 1 d .
H11 H 0.735013 0.127844 0.943898 0.031 Uiso 1 1 calc R
C12 C 0.6055(3) 0.1738(7) 0.6891(6) 0.0156(15) Uani 1 1 d .
C13 C 0.5823(3) 0.1657(8) 0.5900(6) 0.0218(18) Uani 1 1 d .
H13 H 0.597082 0.145075 0.550865 0.026 Uiso 1 1 calc R
C14 C 0.5385(3) 0.1871(7) 0.5490(6) 0.0178(16) Uani 1 1 d .
H14 H 0.523860 0.181593 0.481385 0.021 Uiso 1 1 calc R
C15 C 0.5369(3) 0.2199(6) 0.6954(6) 0.0157(15) Uani 1 1 d .
H15 H 0.521059 0.237452 0.733173 0.019 Uiso 1 1 calc R
C16 C 0.5810(3) 0.2004(7) 0.7417(6) 0.0178(16) Uani 1 1 d .
H16 H 0.594725 0.205135 0.809516 0.021 Uiso 1 1 calc R
C17 C 0.4392(3) -0.0808(7) 0.8859(7) 0.0169(17) Uani 1 1 d .
C18 C 0.4385(3) 0.1086(7) 0.6828(7) 0.0183(17) Uani 1 1 d .
C19 C 0.4643(3) 0.3911(7) 0.3866(7) 0.0193(18) Uani 1 1 d .
C20 C 0.4604(3) 0.4202(8) 0.6799(6) 0.0181(17) Uani 1 1 d .
C21 C 0.4589(3) 0.1934(7) -0.0083(6) 0.0187(16) Uani 1 1 d .
H21 H 0.470453 0.127056 0.007218 0.022 Uiso 1 1 calc R
C22 C 0.4147(3) 0.2047(7) -0.0616(6) 0.0203(17) Uani 1 1 d .
H22 H 0.396698 0.146749 -0.084656 0.024 Uiso 1 1 calc R
C23 C 0.3961(3) 0.3016(6) -0.0821(5) 0.0157(15) Uani 1 1 d .
C24 C 0.4245(3) 0.3826(7) -0.0461(6) 0.0180(16) Uani 1 1 d .
H24 H 0.413417 0.449636 -0.056433 0.022 Uiso 1 1 calc R
C25 C 0.4689(3) 0.3659(6) 0.0048(5) 0.0142(14) Uani 1 1 d .
H25 H 0.487865 0.422328 0.027984 0.017 Uiso 1 1 calc R
C26 C 0.3486(3) 0.3125(7) -0.1390(6) 0.0197(17) Uani 1 1 d .
C27 C 0.3265(3) 0.2405(7) -0.2098(6) 0.0241(18) Uani 1 1 d .
H27 H 0.342844 0.190828 -0.226563 0.029 Uiso 1 1 calc R
C28 C 0.2813(3) 0.2413(7) -0.2554(6) 0.0237(18) Uani 1 1 d .
H28 H 0.267238 0.191811 -0.302960 0.028 Uiso 1 1 calc R
C29 C 0.2559(3) 0.3120(6) -0.2336(6) 0.0177(15) Uani 1 1 d .
C30 C 0.2779(3) 0.3879(6) -0.1693(6) 0.0161(14) Uani 1 1 d .
H30 H 0.261566 0.440696 -0.156770 0.019 Uiso 1 1 calc R
C31 C 0.3235(3) 0.3880(6) -0.1228(6) 0.0169(15) Uani 1 1 d .
H31 H 0.337642 0.440856 -0.079267 0.020 Uiso 1 1 calc R
C32 C 0.2073(3) 0.3021(6) -0.2748(5) 0.0144(14) Uani 1 1 d .
C33 C 0.1883(3) 0.2082(6) -0.2993(6) 0.0162(14) Uani 1 1 d .
H33 H 0.206414 0.150216 -0.290184 0.019 Uiso 1 1 calc R
C34 C 0.1435(3) 0.1976(7) -0.3368(5) 0.0166(15) Uani 1 1 d .
H34 H 0.131566 0.131538 -0.351790 0.020 Uiso 1 1 calc R
C35 C 0.1342(3) 0.3674(6) -0.3312(5) 0.0138(14) Uani 1 1 d .
H35 H 0.115322 0.424291 -0.343490 0.017 Uiso 1 1 calc R
C36 C 0.1789(3) 0.3838(7) -0.2914(6) 0.0170(15) Uani 1 1 d .
H36 H 0.190228 0.450277 -0.275529 0.020 Uiso 1 1 calc R
C37 C 0.5378(3) 0.0936(6) 0.2221(6) 0.0149(15) Uani 1 1 d .
C38 C 0.5601(3) 0.4032(7) 0.2441(6) 0.0153(15) Uani 1 1 d .
C39 C 0.5436(3) -0.0915(7) 0.4322(6) 0.0171(17) Uani 1 1 d .
C40 C 0.5618(3) 0.5952(7) 0.4452(6) 0.0155(15) Uani 1 1 d .
C41 C 0.1405(3) 0.3493(9) -0.0836(7) 0.034(3) Uani 1 1 d .
H41 H 0.109404 0.353816 -0.113791 0.041 Uiso 1 1 calc R
C42 C 0.1612(3) 0.2613(8) -0.0956(6) 0.028(2) Uani 1 1 d .
H42 H 0.144338 0.206420 -0.132150 0.034 Uiso 1 1 calc R
C43 C 0.2073(3) 0.2553(7) -0.0526(6) 0.0223(17) Uani 1 1 d .
C44 C 0.2315(3) 0.3383(7) 0.0030(5) 0.0179(15) Uani 1 1 d .
C45 C 0.2095(3) 0.4257(7) 0.0147(7) 0.026(2) Uani 1 1 d .
C46 C 0.1637(4) 0.4292(9) -0.0295(7) 0.031(2) Uani 1 1 d .
H46 H 0.148571 0.487273 -0.022126 0.037 Uiso 1 1 calc R
C47 C 0.2308(3) 0.1702(7) -0.0642(6) 0.0240(18) Uani 1 1 d .
H47 H 0.214896 0.115241 -0.102401 0.029 Uiso 1 1 calc R
C48 C 0.2743(3) 0.1650(7) -0.0233(6) 0.0260(19) Uani 1 1 d .
H48 H 0.288546 0.106461 -0.032790 0.031 Uiso 1 1 calc R
C49 C 0.3003(3) 0.2461(7) 0.0352(6) 0.0203(16) Uani 1 1 d .
C50 C 0.2782(3) 0.3337(7) 0.0472(6) 0.0205(16) Uani 1 1 d .
C51 C 0.3027(3) 0.4161(7) 0.1029(6) 0.0245(19) Uani 1 1 d .
C52 C 0.2793(4) 0.5012(7) 0.1168(7) 0.029(2) Uani 1 1 d .
H52 H 0.295114 0.555463 0.156163 0.035 Uiso 1 1 calc R
C53 C 0.2349(4) 0.5058(7) 0.0748(8) 0.031(2) Uani 1 1 d .
H53 H 0.220273 0.563176 0.085529 0.037 Uiso 1 1 calc R
C54 C 0.3696(3) 0.3224(10) 0.1333(7) 0.037(3) Uani 1 1 d .
H54 H 0.400677 0.318420 0.162452 0.045 Uiso 1 1 calc R
C55 C 0.3485(4) 0.4096(10) 0.1451(7) 0.033(3) Uani 1 1 d .
H55 H 0.365214 0.464459 0.181742 0.040 Uiso 1 1 calc R
C56 C 0.3459(3) 0.2421(8) 0.0801(6) 0.028(2) Uani 1 1 d .
H56 H 0.360865 0.183174 0.073973 0.034 Uiso 1 1 calc R
C57 C 0.6316(4) 0.4233(7) 0.6178(7) 0.037(3) Uani 1 1 d .
H57 H 0.604659 0.423385 0.562992 0.045 Uiso 1 1 calc R
C58 C 0.6704(4) 0.4309(8) 0.6064(7) 0.040(3) Uani 1 1 d .
H58 H 0.669906 0.435331 0.543569 0.048 Uiso 1 1 calc R
C59 C 0.7109(4) 0.4324(7) 0.6854(7) 0.031(2) Uani 1 1 d .
C60 C 0.7104(3) 0.4245(6) 0.7784(6) 0.0227(19) Uani 1 1 d .
C61 C 0.6708(3) 0.4144(7) 0.7893(6) 0.0235(19) Uani 1 1 d .
C62 C 0.6313(3) 0.4156(7) 0.7075(7) 0.029(2) Uani 1 1 d .
H62 H 0.604161 0.411027 0.714345 0.035 Uiso 1 1 calc R
C63 C 0.7524(5) 0.4416(7) 0.6779(8) 0.039(3) Uani 1 1 d .
H63 H 0.752965 0.446047 0.615970 0.047 Uiso 1 1 calc R
C64 C 0.7903(4) 0.4442(8) 0.7546(8) 0.038(3) Uani 1 1 d .
H64 H 0.817129 0.450731 0.746515 0.046 Uiso 1 1 calc R
C65 C 0.7908(4) 0.4372(7) 0.8496(7) 0.027(2) Uani 1 1 d .
C66 C 0.7509(3) 0.4239(6) 0.8605(6) 0.0208(17) Uani 1 1 d .
C67 C 0.7512(3) 0.4091(7) 0.9533(6) 0.0227(18) Uani 1 1 d .
C68 C 0.7100(3) 0.3963(7) 0.9611(7) 0.0243(18) Uani 1 1 d .
H68 H 0.709609 0.384202 1.022350 0.029 Uiso 1 1 calc R
C69 C 0.6718(3) 0.4008(8) 0.8842(7) 0.0262(19) Uani 1 1 d .
H69 H 0.644982 0.395053 0.892490 0.031 Uiso 1 1 calc R
C70 C 0.8307(4) 0.4383(8) 0.9319(9) 0.036(3) Uani 1 1 d .
H70 H 0.857765 0.447461 0.925642 0.043 Uiso 1 1 calc R
C71 C 0.8298(3) 0.4261(8) 1.0213(8) 0.035(2) Uani 1 1 d .
H71 H 0.856626 0.428803 1.076358 0.042 Uiso 1 1 calc R
C72 C 0.7911(3) 0.4099(8) 1.0331(7) 0.030(2) Uani 1 1 d .
H72 H 0.791691 0.399441 1.095442 0.035 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'
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'
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
C17 Au1 Au3 96.9(3) . 2
C18 Au1 Au3 82.3(3) . 2
C18 Au1 C17 179.1(4) . .
C19 Au2 Au4 97.4(3) . .
C20 Au2 Au4 86.2(3) 2_564 .
C20 Au2 C19 176.2(4) 2_564 .
C37 Au3 Au1 102.5(2) . 2_554
C37 Au3 C39 174.8(4) . .
C39 Au3 Au1 82.7(3) . 2_554
C38 Au4 Au2 91.3(3) . .
C40 Au4 Au2 87.5(2) . .
C40 Au4 C38 178.6(4) . .
N2 Fe1 N1 179.4(4) . 4_454
N3 Fe1 N1 92.3(3) . 4_454
N3 Fe1 N2 88.0(3) . .
N3 Fe1 N5 91.3(3) . 2_554
N4 Fe1 N1 88.3(3) . 4_454
N4 Fe1 N2 91.3(3) . .
N4 Fe1 N3 179.4(4) . .
N4 Fe1 N5 88.7(3) . 2_554
N5 Fe1 N1 90.5(3) 2_554 4_454
N5 Fe1 N2 90.0(3) 2_554 .
N6 Fe1 N1 88.8(3) . 4_454
N6 Fe1 N2 90.7(3) . .
N6 Fe1 N3 89.0(3) . .
N6 Fe1 N4 90.9(3) . .
N6 Fe1 N5 179.3(4) . 2_554
N8 Fe2 N7 178.9(3) 4 .
N9 Fe2 N7 89.9(3) . .
N9 Fe2 N8 90.5(3) . 4
N9 Fe2 N10 88.3(3) . .
N9 Fe2 N11 178.8(4) . 2_564
N9 Fe2 N12 91.1(3) . .
N10 Fe2 N7 91.7(3) . .
N10 Fe2 N8 89.4(3) . 4
N10 Fe2 N11 92.4(3) . 2_564
N11 Fe2 N7 89.1(3) 2_564 .
N11 Fe2 N8 90.4(3) 2_564 4
N12 Fe2 N7 89.5(3) . .
N12 Fe2 N8 89.4(3) . 4
N12 Fe2 N10 178.7(3) . .
N12 Fe2 N11 88.2(3) . 2_564
C1 N1 Fe1 120.8(6) . 4
C1 N1 C5 116.8(8) . .
C5 N1 Fe1 122.3(6) . 4
C14 N2 Fe1 122.0(6) . .
C14 N2 C15 115.7(7) . .
C15 N2 Fe1 122.3(6) . .
C18 N3 Fe1 172.6(8) . .
C19 N4 Fe1 172.7(8) . .
C17 N5 Fe1 174.1(8) . 2
C20 N6 Fe1 172.3(8) . .
C21 N7 Fe2 120.3(6) . .
C21 N7 C25 118.0(7) . .
C25 N7 Fe2 121.6(6) . .
C34 N8 Fe2 119.7(6) . 4_454
C34 N8 C35 116.4(7) . .
C35 N8 Fe2 123.8(5) . 4_454
C37 N9 Fe2 175.6(7) . .
C38 N10 Fe2 175.3(7) . .
C40 N11 Fe2 175.4(7) . 2_565
C39 N12 Fe2 176.3(7) 2_554 .
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(8) . .
C2 C1 H1 118.5 . .
C1 C2 H2 119.4 . .
C1 C2 C3 121.1(8) . .
C3 C2 H2 119.4 . .
C2 C3 C6 121.7(8) . .
C4 C3 C2 115.2(8) . .
C4 C3 C6 123.1(8) . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.6(8) . .
C5 C4 H4 119.7 . .
N1 C5 C4 123.1(8) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C3 121.6(8) . .
C7 C6 C11 117.5(8) . .
C11 C6 C3 120.8(8) . .
C6 C7 H7 119.3 . .
C6 C7 C8 121.5(8) . .
C8 C7 H7 119.3 . .
C7 C8 H8 119.3 . .
C7 C8 C9 121.4(8) . .
C9 C8 H8 119.3 . .
C8 C9 C10 116.7(8) . .
C8 C9 C12 121.1(8) . .
C10 C9 C12 122.1(8) . .
C9 C10 H10 119.0 . .
C11 C10 C9 122.0(8) . .
C11 C10 H10 119.0 . .
C6 C11 H11 119.6 . .
C10 C11 C6 120.8(8) . .
C10 C11 H11 119.6 . .
C13 C12 C9 122.1(8) . .
C16 C12 C9 121.6(8) . .
C16 C12 C13 116.1(8) . .
C12 C13 H13 119.8 . .
C14 C13 C12 120.4(8) . .
C14 C13 H13 119.8 . .
N2 C14 C13 123.9(8) . .
N2 C14 H14 118.1 . .
C13 C14 H14 118.1 . .
N2 C15 H15 118.1 . .
N2 C15 C16 123.9(8) . .
C16 C15 H15 118.1 . .
C12 C16 H16 120.0 . .
C15 C16 C12 120.0(8) . .
C15 C16 H16 120.0 . .
N5 C17 Au1 174.0(9) . .
N3 C18 Au1 177.0(9) . .
N4 C19 Au2 176.0(9) . .
N6 C20 Au2 176.5(8) . 2_565
N7 C21 H21 118.6 . .
N7 C21 C22 122.8(8) . .
C22 C21 H21 118.6 . .
C21 C22 H22 119.9 . .
C21 C22 C23 120.2(8) . .
C23 C22 H22 119.9 . .
C22 C23 C26 119.6(8) . .
C24 C23 C22 116.7(7) . .
C24 C23 C26 123.8(8) . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.2(8) . .
C25 C24 H24 119.9 . .
N7 C25 C24 122.1(8) . .
N7 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C27 C26 C23 119.5(8) . .
C31 C26 C23 123.1(8) . .
C31 C26 C27 117.3(8) . .
C26 C27 H27 119.6 . .
C28 C27 C26 120.7(8) . .
C28 C27 H27 119.6 . .
C27 C28 H28 119.0 . .
C27 C28 C29 122.0(8) . .
C29 C28 H28 119.0 . .
C28 C29 C30 117.1(8) . .
C28 C29 C32 120.2(8) . .
C30 C29 C32 122.6(7) . .
C29 C30 H30 119.4 . .
C29 C30 C31 121.3(8) . .
C31 C30 H30 119.4 . .
C26 C31 C30 121.2(8) . .
C26 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C33 C32 C29 119.8(7) . .
C33 C32 C36 116.7(7) . .
C36 C32 C29 123.5(8) . .
C32 C33 H33 119.7 . .
C34 C33 C32 120.5(8) . .
C34 C33 H33 119.7 . .
N8 C34 C33 123.3(8) . .
N8 C34 H34 118.3 . .
C33 C34 H34 118.3 . .
N8 C35 H35 118.2 . .
N8 C35 C36 123.6(8) . .
C36 C35 H35 118.2 . .
C32 C36 H36 120.3 . .
C35 C36 C32 119.4(8) . .
C35 C36 H36 120.3 . .
N9 C37 Au3 173.3(8) . .
N10 C38 Au4 177.0(8) . .
N12 C39 Au3 177.4(9) 2 .
N11 C40 Au4 176.2(8) . .
C42 C41 H41 119.0 . .
C46 C41 H41 119.0 . .
C46 C41 C42 122.0(10) . .
C41 C42 H42 120.5 . .
C41 C42 C43 119.1(10) . .
C43 C42 H42 120.5 . .
C42 C43 C44 119.0(9) . .
C42 C43 C47 122.5(9) . .
C47 C43 C44 118.5(8) . .
C43 C44 C50 120.0(8) . .
C45 C44 C43 120.4(8) . .
C45 C44 C50 119.6(8) . .
C44 C45 C53 118.8(9) . .
C46 C45 C44 118.9(10) . .
C46 C45 C53 122.2(10) . .
C41 C46 C45 120.5(10) . .
C41 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C43 C47 H47 118.9 . .
C48 C47 C43 122.1(9) . .
C48 C47 H47 118.9 . .
C47 C48 H48 119.1 . .
C47 C48 C49 121.7(9) . .
C49 C48 H48 119.1 . .
C50 C49 C48 118.1(8) . .
C56 C49 C48 123.0(9) . .
C56 C49 C50 119.0(9) . .
C49 C50 C44 119.6(8) . .
C51 C50 C44 120.5(8) . .
C51 C50 C49 119.9(9) . .
C50 C51 C52 118.3(9) . .
C55 C51 C50 119.2(10) . .
C55 C51 C52 122.5(10) . .
C51 C52 H52 119.3 . .
C53 C52 C51 121.3(10) . .
C53 C52 H52 119.3 . .
C45 C53 H53 119.3 . .
C52 C53 C45 121.4(9) . .
C52 C53 H53 119.3 . .
C55 C54 H54 119.6 . .
C56 C54 H54 119.6 . .
C56 C54 C55 120.9(10) . .
C51 C55 C54 120.1(11) . .
C51 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C49 C56 H56 119.5 . .
C54 C56 C49 121.0(10) . .
C54 C56 H56 119.5 . .
C58 C57 H57 119.7 . .
C62 C57 H57 119.7 . .
C62 C57 C58 120.6(10) . .
C57 C58 H58 119.2 . .
C57 C58 C59 121.6(10) . .
C59 C58 H58 119.2 . .
C58 C59 C60 117.5(10) . .
C58 C59 C63 124.0(10) . .
C60 C59 C63 118.5(10) . .
C59 C60 C66 119.3(9) . .
C61 C60 C59 120.6(9) . .
C61 C60 C66 120.1(7) . .
C60 C61 C62 119.1(8) . .
C60 C61 C69 119.0(8) . .
C62 C61 C69 121.9(9) . .
C57 C62 C61 120.5(10) . .
C57 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C59 C63 H63 118.8 . .
C64 C63 C59 122.4(9) . .
C64 C63 H63 118.8 . .
C63 C64 H64 119.8 . .
C63 C64 C65 120.4(10) . .
C65 C64 H64 119.8 . .
C66 C65 C64 119.2(10) . .
C66 C65 C70 119.4(9) . .
C70 C65 C64 121.4(9) . .
C65 C66 C60 120.1(8) . .
C65 C66 C67 119.9(9) . .
C67 C66 C60 120.0(8) . .
C66 C67 C68 118.0(9) . .
C72 C67 C66 119.3(9) . .
C72 C67 C68 122.7(9) . .
C67 C68 H68 119.1 . .
C69 C68 C67 121.9(8) . .
C69 C68 H68 119.1 . .
C61 C69 H69 119.5 . .
C68 C69 C61 120.9(9) . .
C68 C69 H69 119.5 . .
C65 C70 H70 120.2 . .
C71 C70 C65 119.5(9) . .
C71 C70 H70 120.2 . .
C70 C71 H71 119.0 . .
C70 C71 C72 121.9(10) . .
C72 C71 H71 119.0 . .
C67 C72 H72 120.0 . .
C71 C72 C67 120.0(9) . .
C71 C72 H72 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au3 3.1136(5) 2
Au1 C17 1.989(9) .
Au1 C18 1.982(9) .
Au2 Au4 2.9934(5) .
Au2 C19 1.993(10) .
Au2 C20 1.984(9) 2_564
Au3 C37 1.985(8) .
Au3 C39 1.988(9) .
Au4 C38 1.985(8) .
Au4 C40 1.974(8) .
Fe1 N1 2.015(8) 4_454
Fe1 N2 2.011(7) .
Fe1 N3 1.940(8) .
Fe1 N4 1.937(8) .
Fe1 N5 1.958(8) 2_554
Fe1 N6 1.930(8) .
Fe2 N7 2.009(7) .
Fe2 N8 1.999(7) 4
Fe2 N9 1.920(7) .
Fe2 N10 1.934(7) .
Fe2 N11 1.936(7) 2_564
Fe2 N12 1.926(7) .
N1 C1 1.345(10) .
N1 C5 1.346(11) .
N2 C14 1.345(11) .
N2 C15 1.356(10) .
N3 C18 1.159(11) .
N4 C19 1.146(11) .
N5 C17 1.145(11) .
N6 C20 1.156(11) .
N7 C21 1.331(11) .
N7 C25 1.359(10) .
N8 C34 1.336(10) .
N8 C35 1.342(10) .
N9 C37 1.152(10) .
N10 C38 1.150(10) .
N11 C40 1.161(10) .
N12 C39 1.138(10) 2_554
C1 H1 0.9500 .
C1 C2 1.384(12) .
C2 H2 0.9500 .
C2 C3 1.401(12) .
C3 C4 1.398(11) .
C3 C6 1.483(13) .
C4 H4 0.9500 .
C4 C5 1.394(12) .
C5 H5 0.9500 .
C6 C7 1.385(12) .
C6 C11 1.397(12) .
C7 H7 0.9500 .
C7 C8 1.386(12) .
C8 H8 0.9500 .
C8 C9 1.394(12) .
C9 C10 1.395(12) .
C9 C12 1.489(13) .
C10 H10 0.9500 .
C10 C11 1.381(13) .
C11 H11 0.9500 .
C12 C13 1.398(12) .
C12 C16 1.393(11) .
C13 H13 0.9500 .
C13 C14 1.367(12) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.372(12) .
C16 H16 0.9500 .
C21 H21 0.9500 .
C21 C22 1.374(12) .
C22 H22 0.9500 .
C22 C23 1.404(12) .
C23 C24 1.389(12) .
C23 C26 1.477(12) .
C24 H24 0.9500 .
C24 C25 1.384(11) .
C25 H25 0.9500 .
C26 C27 1.407(12) .
C26 C31 1.383(12) .
C27 H27 0.9500 .
C27 C28 1.381(12) .
C28 H28 0.9500 .
C28 C29 1.386(11) .
C29 C30 1.390(11) .
C29 C32 1.488(11) .
C30 H30 0.9500 .
C30 C31 1.394(11) .
C31 H31 0.9500 .
C32 C33 1.377(11) .
C32 C36 1.389(11) .
C33 H33 0.9500 .
C33 C34 1.374(11) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C35 C36 1.382(11) .
C36 H36 0.9500 .
C41 H41 0.9500 .
C41 C42 1.401(14) .
C41 C46 1.374(15) .
C42 H42 0.9500 .
C42 C43 1.409(12) .
C43 C44 1.424(12) .
C43 C47 1.421(13) .
C44 C45 1.417(12) .
C44 C50 1.426(12) .
C45 C46 1.398(14) .
C45 C53 1.435(14) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C47 C48 1.328(13) .
C48 H48 0.9500 .
C48 C49 1.443(13) .
C49 C50 1.424(12) .
C49 C56 1.393(13) .
C50 C51 1.422(12) .
C51 C52 1.432(14) .
C51 C55 1.397(14) .
C52 H52 0.9500 .
C52 C53 1.355(17) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C54 C55 1.399(16) .
C54 C56 1.377(15) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57 0.9500 .
C57 C58 1.372(17) .
C57 C62 1.371(14) .
C58 H58 0.9500 .
C58 C59 1.403(15) .
C59 C60 1.425(12) .
C59 C63 1.432(16) .
C60 C61 1.395(14) .
C60 C66 1.427(14) .
C61 C62 1.406(13) .
C61 C69 1.442(12) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C63 C64 1.335(17) .
C64 H64 0.9500 .
C64 C65 1.440(14) .
C65 C66 1.411(13) .
C65 C70 1.415(15) .
C66 C67 1.422(12) .
C67 C68 1.430(13) .
C67 C72 1.398(13) .
C68 H68 0.9500 .
C68 C69 1.342(13) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C70 C71 1.380(15) .
C71 H71 0.9500 .
C71 C72 1.384(15) .
C72 H72 0.9500 .
