#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:01:40 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704683.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_7704683
loop_
_publ_author_name
'Kitase, Kosuke'
'Kitazawa, Takafumi'
_publ_section_title
;
 A novel two-step Fe-Au type spin-crossover behavior in a Hofmann-type
 coordination complex
 {Fe(4-methylpyrimidine)₂[Au(CN)₂]₂}.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12210
_journal_page_last               12214
_journal_paper_doi               10.1039/d0dt01681k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C14 H12 Au2 Fe N8'
_chemical_formula_weight         742.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.387(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.554(4)
_cell_length_b                   13.698(6)
_cell_length_c                   15.262(7)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.52
_cell_volume                     1997.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_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  0.0894
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.392
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    15.383
_exptl_absorpt_correction_T_max  0.1662
_exptl_absorpt_correction_T_min  0.0148
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.429
_refine_diff_density_min         -7.764
_refine_diff_density_rms         0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             6186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01681k2.cif
_cod_data_source_block           test_1_b
_cod_depositor_comments
'Adding full bibliography for 7704681--7704683.cif.'
_cod_original_cell_volume        1997.4(14)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7704683
_shelx_shelxl_version_number     2017/1
_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_min   0.068
_shelx_estimated_absorpt_t_max   0.260
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_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 0.59896(8) 0.49757(7) 1.24519(9) 0.0291(3) Uani 1 1 d . . . . .
C2 C 0.605(3) 0.4055(16) 1.146(2) 0.026(7) Uani 1 1 d . . . . .
N2 N 0.621(3) 0.3466(12) 1.0894(16) 0.032(6) Uani 1 1 d . . . . .
Au2 Au 0.72852(8) 0.49697(7) 0.75657(10) 0.0320(3) Uani 1 1 d . . . . .
C1 C 0.604(3) 0.5876(19) 0.347(2) 0.038(8) Uani 1 1 d . . . . .
C3 C 0.722(3) 0.4067(17) 0.860(2) 0.037(7) Uani 1 1 d . . . . .
C4 C 0.728(3) 0.5861(16) 0.6548(19) 0.036(7) Uani 1 1 d . . . . .
C5 C 0.950(4) 0.665(2) 0.438(2) 0.054(9) Uani 1 1 d . . . . .
H5 H 0.904159 0.605171 0.449984 0.064 Uiso 1 1 calc R U . A 1
C6 C 1.079(4) 0.6615(17) 0.4016(19) 0.050(8) Uani 0.5 1 d . . P B 1
H6 H 1.125893 0.601489 0.391037 0.061 Uiso 0.5 1 calc R U P B 1
N9 N 1.079(4) 0.6615(17) 0.4016(19) 0.050(8) Uani 0.5 1 d . . P B 2
C7 C 1.138(4) 0.750000 0.381(2) 0.037(9) Uani 1 2 d DS T P . .
C8 C 1.283(4) 0.750000 0.344(3) 0.052(11) Uani 1 2 d DS T P B .
H8A H 1.312718 0.817324 0.332225 0.078 Uiso 0.25 1 calc R U P . .
H8B H 1.348341 0.719932 0.385826 0.078 Uiso 0.25 1 calc R U P . .
H8C H 1.283967 0.712744 0.288964 0.078 Uiso 0.25 1 calc R U P . .
H8D H 1.317299 0.682676 0.339118 0.078 Uiso 0.25 1 calc R U P . .
H8E H 1.281677 0.780068 0.285517 0.078 Uiso 0.25 1 calc R U P . .
H8F H 1.346050 0.787256 0.382379 0.078 Uiso 0.25 1 calc R U P . .
N6 N 0.451(2) 0.742(3) 0.5470(14) 0.019(7) Uani 0.5 1 d G U P B -1
C9 C 0.389(3) 0.651(3) 0.558(2) 0.035(8) Uani 0.5 1 d G U P B -1
H9 H 0.437163 0.594174 0.539050 0.042 Uiso 0.5 1 calc R U P B -1
C10 C 0.258(4) 0.644(2) 0.595(3) 0.044(10) Uani 0.5 1 d G . P B -1
H10 H 0.215789 0.581487 0.602711 0.053 Uiso 0.5 1 calc R U P B -1
C11 C 0.188(2) 0.727(2) 0.623(2) 0.062(17) Uani 0.5 1 d DG . P B -1
N10 N 0.250(3) 0.8185(19) 0.612(2) 0.044(10) Uani 0.5 1 d G . P B -1
C9A C 0.381(3) 0.826(2) 0.574(2) 0.035(8) Uani 0.5 1 d G . P B -1
H9A H 0.423270 0.888264 0.566863 0.042 Uiso 0.5 1 calc R U P B -1
C12 C 0.054(4) 0.717(5) 0.673(3) 0.08(3) Uani 0.5 1 d D . P B -1
H12A H 0.025586 0.648273 0.674288 0.119 Uiso 0.25 1 calc R U P B -1
H12B H 0.068670 0.740049 0.733484 0.119 Uiso 0.25 1 calc R U P B -1
H12C H -0.019668 0.756047 0.645185 0.119 Uiso 0.25 1 calc R U P B -1
H12D H 0.024140 0.781306 0.694350 0.119 Uiso 0.25 1 calc R U P B -1
H12E H -0.018945 0.689530 0.635154 0.119 Uiso 0.25 1 calc R U P B -1
H12F H 0.069393 0.673532 0.723453 0.119 Uiso 0.25 1 calc R U P B -1
C13 C 0.941(3) 0.3300(16) 1.0635(18) 0.034(6) Uani 1 1 d . . . . .
H13 H 0.898004 0.390498 1.048606 0.041 Uiso 1 1 calc R U . C 1
C14 C 1.063(3) 0.3317(18) 1.095(2) 0.050(8) Uani 0.5 1 d . . P D 1
H14 H 1.104218 0.393026 1.108652 0.060 Uiso 0.5 1 calc R U P D 1
N11 N 1.063(3) 0.3317(18) 1.095(2) 0.050(8) Uani 0.5 1 d . . P D 2
C15 C 1.139(3) 0.250000 1.110(2) 0.031(8) Uani 1 2 d DS T P . .
C16 C 1.282(3) 0.250000 1.152(3) 0.055(13) Uani 1 2 d DS T P D .
H16A H 1.316887 0.317170 1.155730 0.082 Uiso 0.25 1 calc R U P . .
H16B H 1.276374 0.221747 1.210485 0.082 Uiso 0.25 1 calc R U P . .
H16C H 1.346300 0.211083 1.115979 0.082 Uiso 0.25 1 calc R U P . .
H16D H 1.309487 0.182830 1.165733 0.082 Uiso 0.25 1 calc R U P . .
H16E H 1.350000 0.278253 1.110978 0.082 Uiso 0.25 1 calc R U P . .
H16F H 1.280075 0.288917 1.205484 0.082 Uiso 0.25 1 calc R U P . .
N8 N 0.460(2) 0.257(4) 0.9563(15) 0.033(9) Uani 0.5 1 d G U P D -1
C17 C 0.398(4) 0.347(4) 0.939(3) 0.040(9) Uani 0.5 1 d G U P D -1
H17 H 0.443757 0.405424 0.957193 0.048 Uiso 0.5 1 calc R U P D -1
C18 C 0.270(4) 0.352(3) 0.896(4) 0.065(13) Uani 0.5 1 d DG . P D -1
H18 H 0.227884 0.413066 0.884183 0.078 Uiso 0.5 1 calc R U P D -1
C19 C 0.203(2) 0.266(4) 0.8696(19) 0.08(2) Uani 0.5 1 d DG . P D -1
N12 N 0.265(4) 0.176(3) 0.887(3) 0.065(13) Uani 0.5 1 d G . P D -1
C17A C 0.393(4) 0.172(3) 0.930(3) 0.040(9) Uani 0.5 1 d G . P D -1
H17A H 0.435376 0.110095 0.941772 0.048 Uiso 0.5 1 calc R U P D -1
C20 C 0.067(4) 0.279(8) 0.818(3) 0.14(4) Uani 0.5 1 d D U P D -1
H20A H 0.029188 0.214128 0.802987 0.210 Uiso 0.25 1 calc R U P D -1
H20B H -0.000834 0.313997 0.853923 0.210 Uiso 0.25 1 calc R U P D -1
H20C H 0.085167 0.315347 0.764314 0.210 Uiso 0.25 1 calc R U P D -1
H20D H 0.046493 0.348187 0.811162 0.210 Uiso 0.25 1 calc R U P D -1
H20E H 0.076515 0.248317 0.760226 0.210 Uiso 0.25 1 calc R U P D -1
H20F H -0.009486 0.246968 0.849836 0.210 Uiso 0.25 1 calc R U P D -1
Fe1 Fe 0.6668(7) 0.750000 0.5018(4) 0.0275(12) Uani 1 2 d S T P . .
Fe2 Fe 0.6654(7) 0.250000 1.0020(4) 0.0241(11) Uani 1 2 d S T P . .
N1 N 0.614(3) 0.6375(14) 0.4051(17) 0.040(7) Uani 1 1 d . . . . .
N3 N 0.709(3) 0.3547(13) 0.9127(16) 0.036(6) Uani 1 1 d . . . . .
N4 N 0.723(3) 0.6415(14) 0.5960(17) 0.046(7) Uani 1 1 d . . . . .
N5 N 0.882(4) 0.750000 0.4577(18) 0.036(8) Uani 1 2 d S T P B .
N7 N 0.869(3) 0.250000 1.0503(17) 0.026(7) Uani 1 2 d S T P 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'
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
C2 Au1 C1 176.6(9) . 1_556 ?
C2 Au1 Au2 92.4(7) . 3_667 ?
C1 Au1 Au2 90.7(8) 1_556 3_667 ?
N2 C2 Au1 173(2) . . ?
C2 N2 Fe2 174(2) . . ?
C4 Au2 C3 178.2(9) . . ?
C4 Au2 Au1 89.0(9) . 3_667 ?
C3 Au2 Au1 89.2(8) . 3_667 ?
N1 C1 Au1 177(3) . 1_554 ?
N3 C3 Au2 174(3) . . ?
N4 C4 Au2 177(3) . . ?
N9 C5 N5 124(3) . . ?
C6 C5 N5 124(3) . . ?
C6 C5 H5 118.1 . . ?
N5 C5 H5 118.1 . . ?
C5 C6 C7 116(3) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
C5 N9 C7 116(3) . . ?
C6 C7 C6 124(4) . 4_575 ?
N9 C7 C8 117.8(18) . . ?
C6 C7 C8 117.8(18) . . ?
C6 C7 C8 117.8(18) 4_575 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8D C8 H8E 109.5 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C7 C8 H8A 109.47(14) . 4_575 ?
H8A C8 H8A 140.4 . 4_575 ?
H8B C8 H8A 62.8 . 4_575 ?
H8C C8 H8A 49.7 . 4_575 ?
C7 C8 H8B 109(2) . 4_575 ?
H8A C8 H8B 62.8 . 4_575 ?
H8B C8 H8B 49.7 . 4_575 ?
H8C C8 H8B 140.4 . 4_575 ?
H8A C8 H8B 109.5 4_575 4_575 ?
C7 C8 H8C 109(2) . 4_575 ?
H8A C8 H8C 49.7 . 4_575 ?
H8B C8 H8C 140.5 . 4_575 ?
H8C C8 H8C 62.8 . 4_575 ?
H8A C8 H8C 109.5 4_575 4_575 ?
H8B C8 H8C 109.5 4_575 4_575 ?
H8D C8 H8D 140.4 . 4_575 ?
H8E C8 H8D 62.8 . 4_575 ?
H8F C8 H8D 49.7 . 4_575 ?
H8D C8 H8E 62.8 . 4_575 ?
H8E C8 H8E 49.7 . 4_575 ?
H8F C8 H8E 140.4 . 4_575 ?
H8D C8 H8E 109.5 4_575 4_575 ?
H8D C8 H8F 49.7 . 4_575 ?
H8E C8 H8F 140.4 . 4_575 ?
H8F C8 H8F 62.8 . 4_575 ?
H8D C8 H8F 109.5 4_575 4_575 ?
H8E C8 H8F 109.5 4_575 4_575 ?
C9 N6 C9A 120.0 . . ?
C9 N6 Fe1 119(2) . . ?
C9A N6 Fe1 121(2) . . ?
N6 C9 C10 120.0 . . ?
N6 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N10 C11 C10 120.0 . . ?
N10 C11 C12 120(4) . . ?
C10 C11 C12 119(4) . . ?
C9A N10 C11 120.0 . . ?
N10 C9A N6 120.0 . . ?
N10 C9A H9A 120.0 . . ?
N6 C9A H9A 120.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
N11 C13 N7 124(3) . . ?
C14 C13 N7 124(3) . . ?
C14 C13 H13 118.1 . . ?
N7 C13 H13 118.1 . . ?
C13 C14 C15 123(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C13 N11 C15 123(3) . . ?
C14 C15 C14 112(3) 4_565 . ?
C14 C15 C16 123.6(17) 4_565 . ?
C14 C15 C16 123.6(17) . . ?
N11 C15 C16 123.6(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C15 C16 H16A 109.5(2) . 4_565 ?
H16A C16 H16A 139.7 . 4_565 ?
H16B C16 H16A 65.9 . 4_565 ?
H16C C16 H16A 46.5 . 4_565 ?
C15 C16 H16B 109(2) . 4_565 ?
H16A C16 H16B 65.9 . 4_565 ?
H16B C16 H16B 46.5 . 4_565 ?
H16C C16 H16B 139.7 . 4_565 ?
H16A C16 H16B 109.5 4_565 4_565 ?
C15 C16 H16C 109.5(18) . 4_565 ?
H16A C16 H16C 46.5 . 4_565 ?
H16B C16 H16C 139.7 . 4_565 ?
H16C C16 H16C 65.9 . 4_565 ?
H16A C16 H16C 109.5 4_565 4_565 ?
H16B C16 H16C 109.5 4_565 4_565 ?
H16D C16 H16D 139.7 . 4_565 ?
H16E C16 H16D 65.9 . 4_565 ?
H16F C16 H16D 46.5 . 4_565 ?
H16D C16 H16E 65.9 . 4_565 ?
H16E C16 H16E 46.5 . 4_565 ?
H16F C16 H16E 139.7 . 4_565 ?
H16D C16 H16E 109.5 4_565 4_565 ?
H16D C16 H16F 46.5 . 4_565 ?
H16E C16 H16F 139.7 . 4_565 ?
H16F C16 H16F 65.9 . 4_565 ?
H16D C16 H16F 109.5 4_565 4_565 ?
H16E C16 H16F 109.5 4_565 4_565 ?
C17 N8 C17A 120.0 . . ?
C17 N8 Fe2 120(3) . . ?
C17A N8 Fe2 119(3) . . ?
C18 C17 N8 120.0 . . ?
C18 C17 H17 120.0 . . ?
N8 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 N12 120.0 . . ?
C18 C19 C20 116(3) . . ?
N12 C19 C20 124(3) . . ?
C17A N12 C19 120.0 . . ?
N12 C17A N8 120.0 . . ?
N12 C17A H17A 120.0 . . ?
N8 C17A H17A 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N4 Fe1 N4 88.3(13) . 4_575 ?
N4 Fe1 N5 88.6(10) . . ?
N4 Fe1 N5 88.6(10) 4_575 . ?
N4 Fe1 N6 89.2(12) . . ?
N4 Fe1 N6 93.0(12) 4_575 . ?
N5 Fe1 N6 177.2(12) . . ?
N4 Fe1 N1 178.9(11) . 4_575 ?
N4 Fe1 N1 91.1(7) 4_575 4_575 ?
N5 Fe1 N1 90.4(9) . 4_575 ?
N6 Fe1 N1 91.8(12) . 4_575 ?
N4 Fe1 N1 91.1(7) . . ?
N4 Fe1 N1 178.9(11) 4_575 . ?
N5 Fe1 N1 90.4(9) . . ?
N6 Fe1 N1 88.0(12) . . ?
N1 Fe1 N1 89.4(12) 4_575 . ?
N2 Fe2 N2 86.7(13) 4_565 . ?
N2 Fe2 N3 91.5(7) 4_565 4_565 ?
N2 Fe2 N3 178.1(10) . 4_565 ?
N2 Fe2 N3 178.1(10) 4_565 . ?
N2 Fe2 N3 91.5(7) . . ?
N3 Fe2 N3 90.3(12) 4_565 . ?
N2 Fe2 N7 88.0(9) 4_565 . ?
N2 Fe2 N7 88.0(9) . . ?
N3 Fe2 N7 92.6(10) 4_565 . ?
N3 Fe2 N7 92.6(10) . . ?
N2 Fe2 N8 93.0(14) 4_565 . ?
N2 Fe2 N8 89.3(15) . . ?
N3 Fe2 N8 90.2(15) 4_565 . ?
N3 Fe2 N8 86.4(15) . . ?
N7 Fe2 N8 177.1(15) . . ?
C1 N1 Fe1 168(2) . . ?
C3 N3 Fe2 173(3) . . ?
C4 N4 Fe1 167(3) . . ?
C5 N5 C5 117(4) . 4_575 ?
C5 N5 Fe1 121(2) . . ?
C5 N5 Fe1 121(2) 4_575 . ?
C13 N7 C13 114(3) . 4_565 ?
C13 N7 Fe2 122.9(16) . . ?
C13 N7 Fe2 122.9(16) 4_565 . ?
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 C2 1.97(3) . ?
Au1 C1 1.99(3) 1_556 ?
Au1 Au2 3.1296(16) 3_667 ?
C2 N2 1.20(3) . ?
N2 Fe2 1.93(2) . ?
Au2 C4 1.98(3) . ?
Au2 C3 2.01(3) . ?
C1 N1 1.12(4) . ?
C3 N3 1.08(3) . ?
C4 N4 1.18(3) . ?
C5 N9 1.35(5) . ?
C5 C6 1.35(5) . ?
C5 N5 1.37(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.37(3) . ?
C6 H6 0.9500 . ?
N9 C7 1.37(3) . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C8 H8A 0.9800 4_575 ?
C8 H8B 0.9800 4_575 ?
C8 H8C 0.9800 4_575 ?
C8 H8D 0.9800 4_575 ?
C8 H8E 0.9800 4_575 ?
C8 H8F 0.9800 4_575 ?
N6 C9 1.3900 . ?
N6 C9A 1.3900 . ?
N6 Fe1 2.18(2) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 N10 1.3900 . ?
C11 C12 1.51(2) . ?
N10 C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 N11 1.26(4) . ?
C13 C14 1.26(4) . ?
C13 N7 1.31(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9500 . ?
N11 C15 1.35(3) . ?
C15 C16 1.51(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 H16A 0.9800 4_565 ?
C16 H16B 0.9800 4_565 ?
C16 H16C 0.9800 4_565 ?
C16 H16D 0.9800 4_565 ?
C16 H16E 0.9800 4_565 ?
C16 H16F 0.9800 4_565 ?
N8 C17 1.3900 . ?
N8 C17A 1.3900 . ?
N8 Fe2 2.08(2) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 N12 1.3900 . ?
C19 C20 1.53(2) . ?
N12 C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
Fe1 N4 2.13(2) . ?
Fe1 N4 2.13(2) 4_575 ?
Fe1 N5 2.17(4) . ?
Fe1 N1 2.19(2) 4_575 ?
Fe1 N1 2.19(2) . ?
Fe2 N3 2.02(2) 4_565 ?
Fe2 N3 2.02(2) . ?
Fe2 N7 2.08(3) . ?
