#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:19:59 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124048.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_7124048
loop_
_publ_author_name
'Zhang, Cui-Juan'
'Lian, Kai-Ting'
'Huang, Guo-Zhang'
'Bala, Sukhen'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 Hysteretic Four-Step Spin-Crossover in a 3D Hofmann-type Metal-Organic
 Framework with Aromatic Guest
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06017K
_journal_year                    2019
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C10 H8)'
_chemical_formula_sum            'C31 H20 Ag2 Fe N8 O'
_chemical_formula_weight         792.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.844(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3664(13)
_cell_length_b                   28.302(3)
_cell_length_c                   13.7232(9)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.46
_cell_volume                     5892.8(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.21
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0897
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0344
_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)+(0.0161P)²+12.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4926
_reflns_number_total             6788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06017k2.cif
_cod_data_source_block           1-naph-150K
_cod_original_cell_volume        5892.9(8)
_cod_database_code               7124048
_shelx_shelxl_version_number     2014/7
_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   0.922
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.5000 0.20642(2) 0.7500 0.01854(9) Uani 1 2 d S T P
Ag2 Ag 0.5000 0.21474(2) 0.2500 0.02038(9) Uani 1 2 d S T P
Ag3 Ag 0.0000 0.17853(2) -0.2500 0.01874(9) Uani 1 2 d S T P
Ag4 Ag 0.0000 0.17916(2) 0.2500 0.01873(9) Uani 1 2 d S T P
Fe1 Fe 0.25026(3) 0.19112(2) 0.24944(4) 0.00662(8) Uani 1 1 d . . .
O1 O 0.20228(12) 0.44067(6) 0.22598(18) 0.0122(4) Uani 1 1 d . . .
N1 N 0.34199(15) 0.19958(8) 0.4387(2) 0.0109(5) Uani 1 1 d . . .
N2 N 0.33710(16) 0.20459(7) 0.2353(2) 0.0108(5) Uani 1 1 d . . .
N3 N 0.15927(16) 0.18242(8) 0.0610(2) 0.0118(5) Uani 1 1 d . . .
N4 N 0.16361(15) 0.17990(8) 0.2651(2) 0.0109(5) Uani 1 1 d . . .
N5 N 0.22096(15) 0.25964(8) 0.2277(2) 0.0103(5) Uani 1 1 d . . .
N6 N 0.06840(16) 0.41635(8) 0.1352(2) 0.0150(6) Uani 1 1 d . . .
N7 N 0.06964(16) 0.46565(8) 0.1386(2) 0.0140(5) Uani 1 1 d . . .
N8 N 0.22121(14) 0.62236(8) 0.2306(2) 0.0086(5) Uani 1 1 d . . .
C1 C 0.3975(2) 0.20350(10) 0.5497(3) 0.0148(7) Uani 1 1 d . . .
C2 C 0.3932(2) 0.21058(10) 0.2361(3) 0.0171(7) Uani 1 1 d . . .
C3 C 0.1037(2) 0.17884(10) -0.0499(3) 0.0162(7) Uani 1 1 d . . .
C4 C 0.1074(2) 0.17772(10) 0.2650(3) 0.0167(7) Uani 1 1 d . . .
C5 C 0.13551(18) 0.27356(9) 0.1467(3) 0.0126(6) Uani 1 1 d . . .
H5 H 0.0908 0.2502 0.0980 0.015 Uiso 1 1 calc R . .
C6 C 0.11087(18) 0.32011(9) 0.1320(3) 0.0140(6) Uani 1 1 d . . .
H6 H 0.0502 0.3284 0.0748 0.017 Uiso 1 1 calc R . .
C7 C 0.17538(18) 0.35495(9) 0.2015(3) 0.0125(6) Uani 1 1 d . . .
C8 C 0.26285(19) 0.34097(10) 0.2822(3) 0.0169(7) Uani 1 1 d . . .
H8 H 0.3087 0.3638 0.3298 0.020 Uiso 1 1 calc R . .
C9 C 0.28262(19) 0.29368(9) 0.2928(3) 0.0150(7) Uani 1 1 d . . .
H9 H 0.3429 0.2847 0.3488 0.018 Uiso 1 1 calc R . .
C10 C 0.14633(19) 0.40362(9) 0.1857(3) 0.0123(6) Uani 1 1 d . . .
C11 C 0.14798(19) 0.47846(10) 0.1909(3) 0.0123(6) Uani 1 1 d . . .
C12 C 0.17800(18) 0.52696(9) 0.2091(3) 0.0100(6) Uani 1 1 d . . .
C13 C 0.11420(18) 0.56211(9) 0.1527(3) 0.0121(6) Uani 1 1 d . . .
H13 H 0.0546 0.5540 0.1065 0.015 Uiso 1 1 calc R . .
C14 C 0.13772(18) 0.60847(9) 0.1641(3) 0.0107(6) Uani 1 1 d . . .
H14 H 0.0930 0.6319 0.1231 0.013 Uiso 1 1 calc R . .
C15 C 0.28271(19) 0.58814(9) 0.2845(3) 0.0108(6) Uani 1 1 d . . .
H15 H 0.3420 0.5972 0.3315 0.013 Uiso 1 1 calc R . .
C16 C 0.26414(18) 0.54050(9) 0.2750(3) 0.0110(6) Uani 1 1 d . . .
H16 H 0.3094 0.5175 0.3129 0.013 Uiso 1 1 calc R . .
C17 C 0.3102(2) 0.51863(12) 0.0419(3) 0.0259(8) Uani 1 1 d . . .
H17 H 0.3667 0.5092 0.0755 0.031 Uiso 1 1 calc R . .
C18 C 0.2913(2) 0.56547(12) 0.0298(3) 0.0308(8) Uani 1 1 d . . .
H18 H 0.3347 0.5883 0.0562 0.037 Uiso 1 1 calc R . .
C19 C 0.2074(3) 0.58009(13) -0.0219(3) 0.0327(9) Uani 1 1 d . . .
H19 H 0.1945 0.6128 -0.0292 0.039 Uiso 1 1 calc R . .
C20 C 0.1445(2) 0.54752(12) -0.0615(3) 0.0277(8) Uani 1 1 d . . .
H20 H 0.0876 0.5578 -0.0986 0.033 Uiso 1 1 calc R . .
C21 C 0.1629(2) 0.49852(12) -0.0483(3) 0.0225(7) Uani 1 1 d . . .
C22 C 0.0992(2) 0.46381(13) -0.0892(3) 0.0279(8) Uani 1 1 d . . .
H22 H 0.0421 0.4733 -0.1253 0.033 Uiso 1 1 calc R . .
C23 C 0.1183(2) 0.41681(13) -0.0779(3) 0.0314(9) Uani 1 1 d . . .
H23 H 0.0743 0.3940 -0.1067 0.038 Uiso 1 1 calc R . .
C24 C 0.2032(2) 0.40184(12) -0.0236(3) 0.0289(8) Uani 1 1 d . . .
H24 H 0.2164 0.3691 -0.0156 0.035 Uiso 1 1 calc R . .
C25 C 0.2657(2) 0.43467(11) 0.0170(3) 0.0238(7) Uani 1 1 d . . .
H25 H 0.3227 0.4245 0.0537 0.029 Uiso 1 1 calc R . .
C26 C 0.2479(2) 0.48346(11) 0.0058(3) 0.0196(7) Uani 1 1 d . . .
C27 C 0.4626(2) 0.46513(14) 0.3559(4) 0.0373(9) Uani 1 1 d . . .
H27 H 0.4483 0.4700 0.2751 0.045 Uiso 1 1 calc R . .
C28 C 0.4565(2) 0.42094(14) 0.3882(4) 0.0395(10) Uani 1 1 d . . .
H28 H 0.4376 0.3954 0.3298 0.047 Uiso 1 1 calc R . .
C29 C 0.5220(2) 0.58694(14) 0.4923(4) 0.0373(10) Uani 1 1 d . . .
H29 H 0.5259 0.6179 0.4697 0.045 Uiso 1 1 calc R . .
C30 C 0.4957(2) 0.55057(13) 0.4091(3) 0.0343(9) Uani 1 1 d . . .
H30 H 0.4811 0.5565 0.3284 0.041 Uiso 1 1 calc R . .
C31 C 0.4896(2) 0.50385(13) 0.4397(3) 0.0265(7) Uani 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
C1 Ag1 Ag4 92.30(8) 2_656 7_556
C1 Ag1 Ag4 92.30(8) . 7_556
C1 Ag1 C1 175.40(16) . 2_656
C2 Ag2 Ag3 93.28(8) 2_655 7
C2 Ag2 Ag3 93.28(8) . 7
C2 Ag2 C2 173.44(15) . 2_655
C3 Ag3 Ag2 89.76(8) 2_554 7
C3 Ag3 Ag2 89.76(8) . 7
C3 Ag3 C3 179.52(16) . 2_554
C4 Ag4 Ag1 91.14(8) 2 7_556
C4 Ag4 Ag1 91.14(8) . 7_556
C4 Ag4 C4 177.73(16) . 2
N1 Fe1 N5 90.30(9) . .
N1 Fe1 N8 90.24(9) . 4_545
N2 Fe1 N1 88.97(10) . .
N2 Fe1 N3 90.89(10) . .
N2 Fe1 N5 89.75(9) . .
N2 Fe1 N8 90.23(9) . 4_545
N3 Fe1 N1 179.69(11) . .
N3 Fe1 N5 89.97(9) . .
N3 Fe1 N8 89.48(9) . 4_545
N4 Fe1 N1 90.38(10) . .
N4 Fe1 N2 178.05(9) . .
N4 Fe1 N3 89.77(10) . .
N4 Fe1 N5 88.42(9) . .
N4 Fe1 N8 91.61(9) . 4_545
N5 Fe1 N8 179.45(11) . 4_545
C10 O1 C11 101.3(2) . .
C1 N1 Fe1 177.7(2) . .
C2 N2 Fe1 174.5(2) . .
C3 N3 Fe1 177.0(2) . .
C4 N4 Fe1 172.1(2) . .
C5 N5 Fe1 119.88(18) . .
C9 N5 Fe1 122.99(19) . .
C9 N5 C5 117.1(2) . .
C10 N6 N7 105.8(2) . .
C11 N7 N6 106.7(2) . .
C14 N8 Fe1 119.89(18) . 4
C14 N8 C15 117.0(2) . .
C15 N8 Fe1 123.10(18) . 4
N1 C1 Ag1 176.5(3) . .
N2 C2 Ag2 173.7(3) . .
N3 C3 Ag3 174.8(3) . .
N4 C4 Ag4 174.0(3) . .
N5 C5 H5 118.6 . .
N5 C5 C6 122.8(3) . .
C6 C5 H5 118.6 . .
C5 C6 H6 120.2 . .
C5 C6 C7 119.5(3) . .
C7 C6 H6 120.2 . .
C6 C7 C10 117.6(3) . .
C8 C7 C6 117.9(3) . .
C8 C7 C10 124.5(3) . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
N5 C9 C8 123.3(3) . .
N5 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
O1 C10 C7 121.3(2) . .
N6 C10 O1 113.5(2) . .
N6 C10 C7 125.2(3) . .
O1 C11 C12 121.8(2) . .
N7 C11 O1 112.6(2) . .
N7 C11 C12 125.7(2) . .
C13 C12 C11 116.7(2) . .
C16 C12 C11 125.2(2) . .
C16 C12 C13 118.1(2) . .
C12 C13 H13 120.1 . .
C14 C13 C12 119.7(3) . .
C14 C13 H13 120.1 . .
N8 C14 C13 123.0(3) . .
N8 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
N8 C15 H15 118.2 . .
N8 C15 C16 123.6(3) . .
C16 C15 H15 118.2 . .
C12 C16 H16 120.7 . .
C15 C16 C12 118.6(2) . .
C15 C16 H16 120.7 . .
C18 C17 H17 119.1 . .
C18 C17 C26 121.9(3) . .
C26 C17 H17 119.1 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.9(3) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.5 . .
C19 C20 C21 120.9(3) . .
C21 C20 H20 119.5 . .
C20 C21 C26 119.2(3) . .
C22 C21 C20 122.5(3) . .
C22 C21 C26 118.4(3) . .
C21 C22 H22 119.4 . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.4(3) . .
C24 C23 H23 119.8 . .
C23 C24 H24 120.3 . .
C25 C24 C23 119.5(3) . .
C25 C24 H24 120.3 . .
C24 C25 H25 119.3 . .
C24 C25 C26 121.4(3) . .
C26 C25 H25 119.3 . .
C17 C26 C21 117.8(3) . .
C25 C26 C17 123.0(3) . .
C25 C26 C21 119.2(3) . .
C28 C27 H27 119.3 . .
C28 C27 C31 121.4(4) . .
C31 C27 H27 119.3 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.1(4) . 5_666
C29 C28 H28 120.0 5_666 .
C28 C29 H29 119.9 5_666 .
C30 C29 C28 120.2(4) . 5_666
C30 C29 H29 119.9 . .
C29 C30 H30 119.2 . .
C29 C30 C31 121.5(3) . .
C31 C30 H30 119.2 . .
C27 C31 C30 123.2(3) . .
C27 C31 C31 118.8(4) . 5_666
C30 C31 C31 118.0(4) . 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag4 3.2383(5) 7_556
Ag1 C1 2.065(3) 2_656
Ag1 C1 2.065(3) .
Ag2 Ag3 3.0207(5) 7
Ag2 C2 2.055(3) 2_655
Ag2 C2 2.055(3) .
Ag3 Ag2 3.0207(5) 7
Ag3 C3 2.065(3) 2_554
Ag3 C3 2.065(3) .
Ag4 Ag1 3.2383(5) 7_556
Ag4 C4 2.057(3) 2
Ag4 C4 2.057(3) .
Fe1 N1 1.955(2) .
Fe1 N2 1.941(3) .
Fe1 N3 1.946(2) .
Fe1 N4 1.941(3) .
Fe1 N5 1.992(2) .
Fe1 N8 1.997(2) 4_545
O1 C10 1.365(3) .
O1 C11 1.374(3) .
N1 C1 1.145(4) .
N2 C2 1.148(4) .
N3 C3 1.144(4) .
N4 C4 1.146(4) .
N5 C5 1.356(3) .
N5 C9 1.344(3) .
N6 N7 1.396(3) .
N6 C10 1.289(4) .
N7 C11 1.290(4) .
N8 Fe1 1.997(2) 4
N8 C14 1.345(3) .
N8 C15 1.348(3) .
C5 H5 0.9500 .
C5 C6 1.376(4) .
C6 H6 0.9500 .
C6 C7 1.392(4) .
C7 C8 1.387(4) .
C7 C10 1.457(4) .
C8 H8 0.9500 .
C8 C9 1.377(4) .
C9 H9 0.9500 .
C11 C12 1.455(4) .
C12 C13 1.391(4) .
C12 C16 1.387(4) .
C13 H13 0.9500 .
C13 C14 1.370(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.383(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.359(5) .
C17 C26 1.417(5) .
C18 H18 0.9500 .
C18 C19 1.407(5) .
C19 H19 0.9500 .
C19 C20 1.362(5) .
C20 H20 0.9500 .
C20 C21 1.416(5) .
C21 C22 1.411(5) .
C21 C26 1.418(4) .
C22 H22 0.9500 .
C22 C23 1.365(5) .
C23 H23 0.9500 .
C23 C24 1.417(5) .
C24 H24 0.9500 .
C24 C25 1.360(5) .
C25 H25 0.9500 .
C25 C26 1.410(4) .
C27 H27 0.9500 .
C27 C28 1.360(5) .
C27 C31 1.408(5) .
C28 H28 0.9500 .
C28 C29 1.405(5) 5_666
C29 C28 1.405(5) 5_666
C29 H29 0.9500 .
C29 C30 1.354(5) .
C30 H30 0.9500 .
C30 C31 1.418(5) .
C31 C31 1.425(6) 5_666
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_4
Fe1 N5 C5 C6 176.8(2) . .
Fe1 N5 C9 C8 -177.2(2) . .
Fe1 N8 C14 C13 -176.3(2) 4 .
Fe1 N8 C15 C16 177.7(2) 4 .
O1 C11 C12 C13 170.7(2) . .
O1 C11 C12 C16 -7.7(5) . .
N5 C5 C6 C7 0.5(5) . .
N6 N7 C11 O1 -0.7(3) . .
N6 N7 C11 C12 177.3(3) . .
N7 N6 C10 O1 0.9(3) . .
N7 N6 C10 C7 -179.5(3) . .
N7 C11 C12 C13 -7.2(4) . .
N7 C11 C12 C16 174.4(3) . .
N8 C15 C16 C12 -1.5(4) . .
C5 N5 C9 C8 1.1(4) . .
C5 C6 C7 C8 0.9(4) . .
C5 C6 C7 C10 -178.3(3) . .
C6 C7 C8 C9 -1.3(4) . .
C6 C7 C10 O1 -165.3(3) . .
C6 C7 C10 N6 15.1(5) . .
C7 C8 C9 N5 0.4(5) . .
C8 C7 C10 O1 15.5(4) . .
C8 C7 C10 N6 -164.0(3) . .
C9 N5 C5 C6 -1.5(4) . .
C10 O1 C11 N7 1.2(3) . .
C10 O1 C11 C12 -176.9(3) . .
C10 N6 N7 C11 -0.1(3) . .
C10 C7 C8 C9 177.8(3) . .
C11 O1 C10 N6 -1.3(3) . .
C11 O1 C10 C7 179.1(3) . .
C11 C12 C13 C14 -178.8(3) . .
C11 C12 C16 C15 -179.9(3) . .
C12 C13 C14 N8 -1.6(4) . .
C13 C12 C16 C15 1.7(4) . .
C14 N8 C15 C16 -0.3(4) . .
C15 N8 C14 C13 1.8(4) . .
C16 C12 C13 C14 -0.3(4) . .
C17 C18 C19 C20 -0.9(5) . .
C18 C17 C26 C21 2.2(5) . .
C18 C17 C26 C25 179.8(3) . .
C18 C19 C20 C21 1.8(5) . .
C19 C20 C21 C22 -179.5(3) . .
C19 C20 C21 C26 -0.7(5) . .
C20 C21 C22 C23 178.5(3) . .
C20 C21 C26 C17 -1.2(4) . .
C20 C21 C26 C25 -178.9(3) . .
C21 C22 C23 C24 0.5(5) . .
C22 C21 C26 C17 177.6(3) . .
C22 C21 C26 C25 -0.1(4) . .
C22 C23 C24 C25 -0.2(5) . .
C23 C24 C25 C26 -0.2(5) . .
C24 C25 C26 C17 -177.2(3) . .
C24 C25 C26 C21 0.4(5) . .
C26 C17 C18 C19 -1.1(5) . .
C26 C21 C22 C23 -0.3(5) . .
C28 C27 C31 C30 -179.1(3) . .
C28 C27 C31 C31 -0.3(6) . 5_666
C28 C29 C30 C31 -0.4(5) 5_666 .
C29 C30 C31 C27 -180.0(3) . .
C29 C30 C31 C31 1.2(6) . 5_666
C31 C27 C28 C29 -0.5(6) . 5_666
