#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:38:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179416 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331368.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_4331368
loop_
_publ_author_name
'Francisco J. Muñoz-Lara'
'Ana B. Gaspar'
'M. Carmen Muñoz'
'Andrey B. Lysenko'
'Konstantin V. Domasevitch'
'José Antonio Real'
_publ_section_title
;
 Fast Detection of Water and Organic Molecules by a Change of Color in an
 Iron(II) Microporous Spin-Crossover Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13078
_journal_page_last               13080
_journal_paper_doi               10.1021/ic302287w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C68 H88 Au6 Fe3 N36 O8'
_chemical_formula_weight         2887.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.129(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.4836(4)
_cell_length_b                   21.5215(3)
_cell_length_c                   14.8344(2)
_cell_measurement_temperature    120(1)
_cell_volume                     9311.0(3)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38323
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    9.935
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.055
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         13312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+246.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                11452
_reflns_number_total             13312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302287w_si_004.cif
_cod_data_source_block           1@120K
_cod_original_cell_volume        9311.0(2)
_cod_database_code               4331368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.17178(2) 0.22036(3) 0.62411(5) 0.00708(12) Uani 1 1 d .
Fe2 Fe 0.2500 0.2500 0.5000 0.00590(15) Uani 1 2 d S
Au1 Au 0.165486(9) 0.0000 0.71959(2) 0.01405(6) Uani 1 2 d S
Au2 Au 0.16375(3) 0.03430(4) 0.92939(5) 0.05571(19) Uani 0.50 1 d P
Au3 Au 0.272197(14) 0.0000 0.80151(3) 0.05371(15) Uani 1 2 d S
Au4 Au 0.0000 0.225022(13) 0.5000 0.01317(6) Uani 1 2 d S
Au5 Au 0.006603(7) 0.308208(10) 0.326232(14) 0.01725(5) Uani 1 1 d .
N1 N 0.23861(13) 0.21836(18) 0.6846(3) 0.0089(7) Uani 1 1 d .
N2 N 0.17259(13) 0.17517(18) 0.5105(3) 0.0094(7) Uani 1 1 d .
N3 N 0.17384(13) 0.29701(18) 0.5561(3) 0.0081(7) Uani 1 1 d .
N4 N 0.16877(14) 0.26689(19) 0.7359(3) 0.0120(7) Uani 1 1 d .
N5 N 0.16866(14) 0.1422(2) 0.6847(3) 0.0126(7) Uani 1 1 d .
N6 N 0.10631(14) 0.2219(2) 0.5698(3) 0.0122(7) Uani 1 1 d .
N7 N 0.26895(13) 0.23012(18) 0.6397(3) 0.0084(7) Uani 1 1 d .
N8 N 0.30804(14) 0.2129(2) 0.7940(3) 0.0158(8) Uani 1 1 d .
N9 N 0.20304(13) 0.18366(18) 0.4657(3) 0.0083(7) Uani 1 1 d .
N10 N 0.15409(13) 0.11217(18) 0.3865(3) 0.0104(7) Uani 1 1 d .
N11 N 0.20364(13) 0.30939(18) 0.5099(3) 0.0078(7) Uani 1 1 d .
N12 N 0.15452(13) 0.38591(18) 0.4809(3) 0.0098(7) Uani 1 1 d .
N13 N 0.19261(18) 0.3205(2) 0.7720(3) 0.0222(10) Uani 1 1 d .
N14 N 0.14982(16) 0.2985(3) 0.8553(3) 0.0219(10) Uani 1 1 d .
N15 N 0.2204(3) 0.1646(5) 0.9392(7) 0.061(2) Uani 1 1 d .
N16 N 0.2896(8) 0.0312(10) 1.0177(12) 0.079(6) Uani 0.50 1 d P
N17 N 0.2546(4) 0.0000 0.5822(8) 0.096(6) Uani 1 2 d S
N18 N 0.09249(19) 0.2454(3) 0.3070(4) 0.0353(13) Uani 1 1 d .
N19 N -0.07601(18) 0.3849(3) 0.3359(4) 0.0275(11) Uani 1 1 d .
C1 C 0.31048(16) 0.2264(2) 0.7070(3) 0.0119(8) Uani 1 1 d .
H1 H 0.3375 0.2322 0.6964 0.014 Uiso 1 1 calc R
C2 C 0.26268(16) 0.2078(3) 0.7767(3) 0.0151(9) Uani 1 1 d .
H2 H 0.2505 0.1982 0.8232 0.018 Uiso 1 1 calc R
C3 C 0.34700(19) 0.2045(4) 0.8878(4) 0.0333(17) Uani 1 1 d .
C4 C 0.3697(4) 0.1421(7) 0.8882(5) 0.088(5) Uani 1 1 d .
H4A H 0.3477 0.1088 0.8790 0.105 Uiso 1 1 calc R
H4B H 0.3809 0.1404 0.8356 0.105 Uiso 1 1 calc R
C5 C 0.3817(3) 0.2570(7) 0.9016(5) 0.082(5) Uani 1 1 d .
H5A H 0.3671 0.2968 0.9006 0.098 Uiso 1 1 calc R
H5B H 0.3930 0.2563 0.8492 0.098 Uiso 1 1 calc R
C6 C 0.19191(15) 0.1446(2) 0.3921(3) 0.0101(8) Uani 1 1 d .
H6 H 0.2076 0.1400 0.3505 0.012 Uiso 1 1 calc R
C7 C 0.14326(16) 0.1324(2) 0.4615(3) 0.0119(8) Uani 1 1 d .
H7 H 0.1187 0.1182 0.4762 0.014 Uiso 1 1 calc R
C8 C 0.13337(16) 0.0577(2) 0.3235(3) 0.0117(8) Uani 1 1 d .
C9 C 0.08121(17) 0.0585(2) 0.2921(4) 0.0189(10) Uani 1 1 d .
H9A H 0.0687 0.0955 0.2541 0.023 Uiso 1 1 calc R
H9B H 0.0730 0.0589 0.3490 0.023 Uiso 1 1 calc R
C10 C 0.0613(3) 0.0000 0.2306(6) 0.0213(16) Uani 1 2 d S
H10 H 0.0279 0.0000 0.2105 0.026 Uiso 1 2 calc SR
C11 C 0.0734(3) 0.0000 0.1406(6) 0.0266(18) Uani 1 2 d S
H11A H 0.0606 -0.0365 0.1015 0.032 Uiso 0.50 1 calc PR
H11B H 0.0606 0.0365 0.1015 0.032 Uiso 0.50 1 calc PR
C12 C 0.1254(3) 0.0000 0.1726(5) 0.0208(15) Uani 1 2 d S
H12 H 0.1334 0.0000 0.1149 0.025 Uiso 1 2 calc SR
C13 C 0.14549(19) 0.0582(2) 0.2334(3) 0.0163(9) Uani 1 1 d .
H13A H 0.1785 0.0587 0.2525 0.020 Uiso 1 1 calc R
H13B H 0.1331 0.0952 0.1952 0.020 Uiso 1 1 calc R
C14 C 0.1534(2) 0.0000 0.3848(5) 0.0091(11) Uani 1 2 d S
H14A H 0.1865 0.0000 0.4053 0.011 Uiso 1 2 calc SR
H14B H 0.1459 0.0000 0.4425 0.011 Uiso 1 2 calc SR
C15 C 0.19163(15) 0.3638(2) 0.4669(3) 0.0104(8) Uani 1 1 d .
H15 H 0.2066 0.3840 0.4320 0.012 Uiso 1 1 calc R
C16 C 0.14470(15) 0.3436(2) 0.5374(3) 0.0095(8) Uani 1 1 d .
H16 H 0.1209 0.3468 0.5597 0.011 Uiso 1 1 calc R
C17 C 0.08230(16) 0.4417(2) 0.4508(4) 0.0124(8) Uani 1 1 d .
H17A H 0.0880 0.4415 0.5198 0.015 Uiso 1 1 calc R
H17B H 0.0651 0.4046 0.4218 0.015 Uiso 1 1 calc R
C18 C 0.0545(2) 0.5000 0.4026(5) 0.0149(13) Uani 1 2 d S
H18 H 0.0253 0.5000 0.4121 0.018 Uiso 1 2 calc SR
C19 C 0.0451(2) 0.5000 0.2932(5) 0.0178(14) Uani 1 2 d S
H19A H 0.0274 0.4635 0.2627 0.021 Uiso 0.50 1 calc PR
H19B H 0.0274 0.5365 0.2627 0.021 Uiso 0.50 1 calc PR
C20 C 0.0908(2) 0.5000 0.2797(5) 0.0145(13) Uani 1 2 d S
H20 H 0.0852 0.5000 0.2101 0.017 Uiso 1 2 calc SR
C21 C 0.11863(16) 0.4421(2) 0.3274(3) 0.0119(8) Uani 1 1 d .
H21A H 0.1475 0.4419 0.3180 0.014 Uiso 1 1 calc R
H21B H 0.1017 0.4049 0.2974 0.014 Uiso 1 1 calc R
C22 C 0.12771(15) 0.4424(2) 0.4362(3) 0.0093(8) Uani 1 1 d .
C23 C 0.1556(2) 0.5000 0.4850(5) 0.0085(11) Uani 1 2 d S
H23A H 0.1849 0.5000 0.4771 0.010 Uiso 1 2 calc SR
H23B H 0.1614 0.5000 0.5540 0.010 Uiso 1 2 calc SR
C24 C 0.1804(2) 0.3383(3) 0.8427(4) 0.0290(13) Uani 1 1 d .
H24 H 0.1913 0.3739 0.8798 0.035 Uiso 1 1 calc R
C25 C 0.14364(17) 0.2544(3) 0.7869(4) 0.0174(10) Uani 1 1 d .
H25 H 0.1244 0.2201 0.7773 0.021 Uiso 1 1 calc R
C26 C 0.1307(2) 0.3017(4) 0.9324(4) 0.040(2) Uani 1 1 d .
C27 C 0.0968(2) 0.2485(7) 0.9177(5) 0.078(4) Uani 1 1 d .
H27A H 0.1120 0.2089 0.9200 0.093 Uiso 1 1 calc R
H27B H 0.0718 0.2523 0.8550 0.093 Uiso 1 1 calc R
C28 C 0.4215(3) 0.2477(10) 0.9997(5) 0.140(8) Uani 1 1 d .
H28 H 0.4443 0.2806 1.0086 0.168 Uiso 1 1 calc R
C29 C 0.4445(4) 0.1829(13) 1.0002(6) 0.237(15) Uani 1 1 d .
H29A H 0.4559 0.1810 0.9478 0.284 Uiso 1 1 calc R
H29B H 0.4702 0.1770 1.0614 0.284 Uiso 1 1 calc R
C30 C 0.4102(5) 0.1343(10) 0.9873(6) 0.142(9) Uani 1 1 d .
H30 H 0.4246 0.0939 0.9876 0.170 Uiso 1 1 calc R
C31 C 0.1094(4) 0.3659(7) 0.9313(5) 0.097(6) Uani 1 1 d .
H31A H 0.1325 0.3981 0.9435 0.117 Uiso 1 1 calc R
H31B H 0.0852 0.3737 0.8686 0.117 Uiso 1 1 calc R
C32 C 0.32891(17) 0.2064(3) 0.9697(3) 0.0178(10) Uani 1 1 d .
H32A H 0.3067 0.1735 0.9610 0.021 Uiso 1 1 calc R
H32B H 0.3138 0.2459 0.9687 0.021 Uiso 1 1 calc R
C33 C 0.16606(17) 0.0911(2) 0.7060(4) 0.0148(9) Uani 1 1 d .
C34 C 0.2004(6) 0.1197(12) 0.9476(11) 0.150(8) Uani 1 1 d .
C35 C 0.2840(6) 0.0238(8) 0.9407(12) 0.048(4) Uani 0.50 1 d P
C36 C 0.2617(3) 0.0000 0.6629(8) 0.041(3) Uani 1 2 d S
C37 C 0.06725(17) 0.2230(2) 0.5438(4) 0.0149(9) Uani 1 1 d .
C38 C 0.06010(19) 0.2667(3) 0.3127(4) 0.0237(11) Uani 1 1 d .
C39 C -0.04593(19) 0.3559(3) 0.3351(4) 0.0216(11) Uani 1 1 d .
O1 O 0.0289(3) 0.0675(4) 0.6511(7) 0.080(3) Uani 1 1 d .
O2 O 0.0576(2) 0.0642(3) 0.4951(5) 0.0565(16) Uani 1 1 d .
O3 O 0.2561(2) 0.0992(3) 0.2937(6) 0.0588(19) Uani 1 1 d .
O4 O 0.2814(2) 0.0000 0.2048(5) 0.0343(15) Uani 1 2 d S
O5 O 0.3724(3) 0.0000 0.2992(6) 0.0410(17) Uani 1 2 d S
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'
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'
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'
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
N6 Fe1 N5 88.60(17) . .
N6 Fe1 N3 90.45(17) . .
N5 Fe1 N3 176.90(17) . .
N6 Fe1 N1 177.78(17) . .
N5 Fe1 N1 90.11(17) . .
N3 Fe1 N1 90.93(16) . .
N6 Fe1 N2 90.46(17) . .
N5 Fe1 N2 89.29(17) . .
N3 Fe1 N2 87.77(16) . .
N1 Fe1 N2 91.34(16) . .
N6 Fe1 N4 87.66(17) . .
N5 Fe1 N4 91.37(18) . .
N3 Fe1 N4 91.54(17) . .
N1 Fe1 N4 90.56(16) . .
N2 Fe1 N4 177.99(17) . .
N7 Fe2 N7 180.000(1) 7_556 .
N7 Fe2 N9 89.18(16) 7_556 .
N7 Fe2 N9 90.82(16) . .
N7 Fe2 N9 90.82(16) 7_556 7_556
N7 Fe2 N9 89.18(16) . 7_556
N9 Fe2 N9 180.0(4) . 7_556
N7 Fe2 N11 90.11(15) 7_556 7_556
N7 Fe2 N11 89.89(15) . 7_556
N9 Fe2 N11 90.89(15) . 7_556
N9 Fe2 N11 89.11(15) 7_556 7_556
N7 Fe2 N11 89.89(15) 7_556 .
N7 Fe2 N11 90.11(15) . .
N9 Fe2 N11 89.11(15) . .
N9 Fe2 N11 90.89(15) 7_556 .
N11 Fe2 N11 180.0(2) 7_556 .
C33 Au1 C33 167.8(3) 6 .
C33 Au1 Au3 89.42(14) 6 .
C33 Au1 Au3 89.42(14) . .
C33 Au1 Au2 109.33(15) 6 .
C33 Au1 Au2 82.81(15) . .
Au3 Au1 Au2 91.805(19) . .
C33 Au1 Au2 82.81(15) 6 6
C33 Au1 Au2 109.33(15) . 6
Au3 Au1 Au2 91.805(19) . 6
Au2 Au1 Au2 26.51(3) . 6
Au2 Au2 C34 149.5(4) 6 .
Au2 Au2 Au1 76.744(15) 6 .
C34 Au2 Au1 96.6(4) . .
C36 Au3 C35 165.3(5) . .
C36 Au3 C35 165.3(5) . 6
C35 Au3 C35 29.3(10) . 6
C36 Au3 Au1 81.9(3) . .
C35 Au3 Au1 98.9(5) . .
C35 Au3 Au1 98.9(5) 6 .
C37 Au4 C37 177.5(3) . 2_556
C37 Au4 Au5 83.72(15) . .
C37 Au4 Au5 97.71(15) 2_556 .
C37 Au4 Au5 97.71(15) . 2_556
C37 Au4 Au5 83.72(15) 2_556 2_556
Au5 Au4 Au5 112.176(11) . 2_556
C39 Au5 C38 175.4(2) . .
C39 Au5 Au4 85.86(17) . .
C38 Au5 Au4 98.32(17) . .
C2 N1 N7 107.6(4) . .
C2 N1 Fe1 125.7(3) . .
N7 N1 Fe1 126.7(3) . .
C7 N2 N9 107.5(4) . .
C7 N2 Fe1 126.2(3) . .
N9 N2 Fe1 126.2(3) . .
C16 N3 N11 107.3(4) . .
C16 N3 Fe1 126.8(3) . .
N11 N3 Fe1 125.6(3) . .
C25 N4 N13 108.0(4) . .
C25 N4 Fe1 127.7(4) . .
N13 N4 Fe1 124.3(3) . .
C33 N5 Fe1 168.4(4) . .
C37 N6 Fe1 175.3(4) . .
C1 N7 N1 107.1(4) . .
C1 N7 Fe2 129.1(3) . .
N1 N7 Fe2 123.8(3) . .
C2 N8 C1 105.7(4) . .
C2 N8 C3 127.6(4) . .
C1 N8 C3 126.7(4) . .
C6 N9 N2 107.5(4) . .
C6 N9 Fe2 127.8(3) . .
N2 N9 Fe2 124.3(3) . .
C6 N10 C7 105.7(4) . .
C6 N10 C8 127.8(4) . .
C7 N10 C8 125.7(4) . .
C15 N11 N3 106.7(4) . .
C15 N11 Fe2 128.4(3) . .
N3 N11 Fe2 124.6(3) . .
C16 N12 C15 105.7(4) . .
C16 N12 C22 127.2(4) . .
C15 N12 C22 126.8(4) . .
C24 N13 N4 106.1(5) . .
C24 N14 C25 104.5(4) . .
C24 N14 C26 126.5(6) . .
C25 N14 C26 128.9(6) . .
C35 N16 N16 81.6(15) . 6
C35 N16 C35 39.0(15) . 6
N16 N16 C35 42.6(9) 6 6
N7 C1 N8 109.9(4) . .
N1 C2 N8 109.8(4) . .
N8 C3 C5 109.4(6) . .
N8 C3 C32 108.6(4) . .
C5 C3 C32 109.5(6) . .
N8 C3 C4 109.6(6) . .
C5 C3 C4 109.9(8) . .
C32 C3 C4 109.7(6) . .
C30 C4 C3 108.5(9) . .
C3 C5 C28 108.5(10) . .
N9 C6 N10 109.5(4) . .
N2 C7 N10 109.7(4) . .
N10 C8 C13 110.5(4) . .
N10 C8 C14 106.4(4) . .
C13 C8 C14 110.1(4) . .
N10 C8 C9 110.5(4) . .
C13 C8 C9 109.1(4) . .
C14 C8 C9 110.2(4) . .
C8 C9 C10 108.7(5) . .
C11 C10 C9 109.9(5) . .
C11 C10 C9 109.9(5) . 6
C9 C10 C9 109.4(6) . 6
C12 C11 C10 108.8(6) . .
C11 C12 C13 109.9(5) . .
C11 C12 C13 109.9(5) . 6
C13 C12 C13 109.4(6) . 6
C8 C13 C12 109.1(5) . .
C8 C14 C8 108.8(5) 6 .
N11 C15 N12 110.3(4) . .
N3 C16 N12 110.0(4) . .
C22 C17 C18 109.0(4) . .
C19 C18 C17 109.9(4) . 6_565
C19 C18 C17 109.9(4) . .
C17 C18 C17 108.8(5) 6_565 .
C20 C19 C18 108.7(5) . .
C19 C20 C21 110.0(4) . 6_565
C19 C20 C21 110.0(4) . .
C21 C20 C21 108.7(5) 6_565 .
C20 C21 C22 109.3(4) . .
N12 C22 C17 109.5(4) . .
N12 C22 C23 108.8(4) . .
C17 C22 C23 110.0(4) . .
N12 C22 C21 108.5(4) . .
C17 C22 C21 109.7(4) . .
C23 C22 C21 110.3(4) . .
C22 C23 C22 107.8(5) . 6_565
N13 C24 N14 111.5(5) . .
N4 C25 N14 109.9(5) . .
N14 C26 C27 108.7(6) . .
N14 C26 C32 107.0(4) . 7_557
C27 C26 C32 109.5(6) . 7_557
N14 C26 C31 109.7(7) . .
C27 C26 C31 113.3(8) . .
C32 C26 C31 108.4(6) 7_557 .
C26 C27 C28 107.4(9) . 7_557
C29 C28 C5 109.3(11) . .
C29 C28 C27 110.8(12) . 7_557
C5 C28 C27 109.2(7) . 7_557
C30 C29 C28 108.5(8) . .
C29 C30 C4 110.4(14) . .
C29 C30 C31 113.1(12) . 7_557
C4 C30 C31 108.2(9) . 7_557
C30 C31 C26 106.9(10) 7_557 .
C3 C32 C26 109.0(4) . 7_557
N5 C33 Au1 168.1(4) . .
N15 C34 Au2 166.6(14) . .
C35 C35 N16 98.4(15) 6 .
C35 C35 N16 42.6(9) 6 6
N16 C35 N16 56(2) . 6
C35 C35 Au3 75.3(5) 6 .
N16 C35 Au3 173.5(19) . .
N16 C35 Au3 117.9(12) 6 .
N17 C36 Au3 178.5(9) . .
N6 C37 Au4 179.6(5) . .
N18 C38 Au5 176.3(6) . .
N19 C39 Au5 176.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N6 1.910(4) .
Fe1 N5 1.927(4) .
Fe1 N3 1.947(4) .
Fe1 N1 1.952(4) .
Fe1 N2 1.955(4) .
Fe1 N4 1.970(4) .
Fe2 N7 1.976(4) 7_556
Fe2 N7 1.976(4) .
Fe2 N9 1.979(4) .
Fe2 N9 1.979(4) 7_556
Fe2 N11 1.987(4) 7_556
Fe2 N11 1.987(4) .
Au1 C33 1.971(5) 6
Au1 C33 1.971(5) .
Au1 Au3 3.1126(5) .
Au1 Au2 3.2189(7) .
Au1 Au2 3.2189(7) 6
Au2 Au2 1.4762(17) 6
Au2 C34 2.13(3) .
Au3 C36 1.955(10) .
Au3 C35 2.022(16) .
Au3 C35 2.022(16) 6
Au4 C37 1.967(5) .
Au4 C37 1.967(5) 2_556
Au4 Au5 3.2089(3) .
Au4 Au5 3.2089(3) 2_556
Au5 C39 1.993(6) .
Au5 C38 1.983(6) .
N1 C2 1.308(6) .
N1 N7 1.378(5) .
N2 C7 1.312(6) .
N2 N9 1.368(5) .
N3 C16 1.315(6) .
N3 N11 1.381(5) .
N4 C25 1.312(6) .
N4 N13 1.371(6) .
N5 C33 1.156(7) .
N6 C37 1.142(6) .
N7 C1 1.315(6) .
N8 C2 1.357(6) .
N8 C1 1.353(6) .
N8 C3 1.479(7) .
N9 C6 1.316(6) .
N10 C6 1.355(6) .
N10 C7 1.354(6) .
N10 C8 1.487(6) .
N11 C15 1.319(6) .
N12 C16 1.350(6) .
N12 C15 1.348(6) .
N12 C22 1.486(6) .
N13 C24 1.304(7) .
N14 C24 1.353(9) .
N14 C25 1.350(7) .
N14 C26 1.480(7) .
N15 C34 1.19(3) .
N16 C35 1.10(2) .
N16 N16 1.34(4) 6
N16 C35 1.61(2) 6
N17 C36 1.133(15) .
N18 C38 1.150(8) .
N19 C39 1.138(8) .
C3 C5 1.530(13) .
C3 C32 1.525(7) .
C3 C4 1.519(12) .
C4 C30 1.550(11) .
C5 C28 1.536(11) .
C8 C13 1.522(7) .
C8 C14 1.528(6) .
C8 C9 1.529(7) .
C9 C10 1.543(7) .
C10 C11 1.519(13) .
C10 C9 1.543(7) 6
C11 C12 1.523(12) .
C12 C13 1.534(6) .
C12 C13 1.534(6) 6
C14 C8 1.528(6) 6
C17 C22 1.525(6) .
C17 C18 1.542(6) .
C18 C19 1.537(10) .
C18 C17 1.542(6) 6_565
C19 C20 1.528(11) .
C20 C21 1.534(6) 6_565
C20 C21 1.534(6) .
C21 C22 1.529(6) .
C22 C23 1.535(6) .
C23 C22 1.535(6) 6_565
C26 C27 1.524(14) .
C26 C32 1.538(7) 7_557
C26 C31 1.533(13) .
C27 C28 1.540(10) 7_557
C28 C29 1.57(3) .
C28 C27 1.540(10) 7_557
C29 C30 1.46(3) .
C30 C31 1.549(14) 7_557
C31 C30 1.549(14) 7_557
C32 C26 1.538(7) 7_557
C35 C35 1.02(4) 6
C35 N16 1.61(2) 6
