#------------------------------------------------------------------------------
#$Date: 2017-06-20 04:03:00 +0300 (Tue, 20 Jun 2017) $
#$Revision: 197951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/03/7120302.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_7120302
loop_
_publ_author_name
'Chen, Wen-Bin'
'Leng, Ji-Dong'
'Wang, Zi-Zhou'
'Chen, Yan-Cong'
'Miao, Yu'
'Tong, Mingliang'
'Dong, Wen'
_publ_section_title
;
 Reversible Crystal-to-Crystal Transformation from Trinuclear Cluster to
 1D Chain and Corresponding Spin Crossover (SCO) Behaviour Change
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04036A
_journal_year                    2017
_chemical_formula_moiety         'C17 H24 Fe3 N29 S5, C N S'
_chemical_formula_sum            'C18 H24 Fe3 N30 S6'
_chemical_formula_weight         1020.58
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)6]n (SCN)n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4778(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5569(5)
_cell_length_b                   21.7106(11)
_cell_length_c                   17.1108(9)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.24
_cell_volume                     4175.0(4)
_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)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25820
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.358
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.412
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0963 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.7917. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    clear
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0695
_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)+(0.1328P)²+7.0343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4356
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04036a2.cif
_cod_data_source_block           a
_cod_database_code               7120302
_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   0.926
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B), N16(H16A,H16B), N20(H20A,H20B), N24(H24A)
2.b Rotating group:
 N8(H8A,H8B), N12(H12A,H12B), N24(H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.30028(8) 0.14966(5) 0.81821(5) 0.0340(3) Uani 1 1 d .
Fe2 Fe 0.43339(9) 0.17591(5) 0.62891(5) 0.0378(3) Uani 1 1 d .
Fe3 Fe 0.19189(9) 0.11482(5) 1.01643(6) 0.0389(3) Uani 1 1 d .
S1 S 0.3092(3) 0.02992(18) 0.4178(2) 0.1243(15) Uani 1 1 d .
S2 S 0.8389(2) 0.12117(14) 0.62077(18) 0.0779(8) Uani 1 1 d .
S3 S 0.4731(2) 0.38478(12) 0.53205(19) 0.0766(8) Uani 1 1 d .
S4 S 0.3712(2) 0.20774(13) 1.27688(13) 0.0684(7) Uani 1 1 d .
S5 S 0.2802(2) -0.06499(13) 1.18397(14) 0.0697(7) Uani 1 1 d .
S6 S 0.1441(6) -0.0895(3) 0.6696(6) 0.239(4) Uani 1 1 d .
N1 N 0.3758(5) 0.0791(3) 0.7556(3) 0.0387(14) Uani 1 1 d .
N2 N 0.4240(5) 0.0886(3) 0.6891(3) 0.0392(14) Uani 1 1 d .
N3 N 0.4519(5) -0.0069(3) 0.7274(3) 0.0423(15) Uani 1 1 d .
N4 N 0.4985(7) -0.0673(3) 0.7387(4) 0.064(2) Uani 1 1 d .
H4A H 0.5225 -0.0818 0.6944 0.077 Uiso 1 1 d R
H4B H 0.4465 -0.0944 0.7539 0.077 Uiso 1 1 d R
N5 N 0.2002(5) 0.1855(3) 0.7046(3) 0.0382(14) Uani 1 1 d .
N6 N 0.2467(5) 0.1909(3) 0.6368(3) 0.0421(15) Uani 1 1 d .
N7 N 0.0654(5) 0.2239(3) 0.6067(3) 0.0489(16) Uani 1 1 d .
N8 N -0.0413(6) 0.2477(4) 0.5580(4) 0.066(2) Uani 1 1 d .
H8A H -0.1060 0.2258 0.5652 0.079 Uiso 1 1 d GR
H8B H -0.0510 0.2876 0.5722 0.079 Uiso 1 1 d GR
N9 N 0.4390(5) 0.2142(3) 0.8116(3) 0.0445(15) Uani 1 1 d .
N10 N 0.4809(5) 0.2244(3) 0.7434(3) 0.0469(16) Uani 1 1 d .
N11 N 0.5683(6) 0.2876(4) 0.8365(4) 0.061(2) Uani 1 1 d .
N12 N 0.6415(9) 0.3326(5) 0.8826(5) 0.105(4) Uani 1 1 d .
H12A H 0.7135 0.3300 0.8709 0.126 Uiso 1 1 d GR
H12B H 0.6120 0.3707 0.8709 0.126 Uiso 1 1 d GR
N13 N 0.1609(5) 0.0862(3) 0.8263(3) 0.0441(15) Uani 1 1 d .
N14 N 0.1228(5) 0.0735(3) 0.8958(3) 0.0395(14) Uani 1 1 d .
N15 N 0.0193(5) 0.0186(3) 0.7983(4) 0.0478(16) Uani 1 1 d .
N16 N -0.0644(6) -0.0235(4) 0.7562(5) 0.072(2) Uani 1 1 d .
H16A H -0.0427 -0.0377 0.7110 0.087 Uiso 1 1 d R
H16B H -0.1387 -0.0060 0.7429 0.087 Uiso 1 1 d R
N17 N 0.2164(5) 0.2174(3) 0.8829(3) 0.0389(14) Uani 1 1 d .
N18 N 0.1837(5) 0.2045(3) 0.9542(3) 0.0375(14) Uani 1 1 d .
N19 N 0.1524(5) 0.3016(3) 0.9261(3) 0.0403(14) Uani 1 1 d .
N20 N 0.1173(6) 0.3645(3) 0.9294(4) 0.0554(18) Uani 1 1 d .
H20A H 0.1596 0.3843 0.8973 0.067 Uiso 1 1 d R
H20B H 0.1478 0.3783 0.9806 0.067 Uiso 1 1 d R
N21 N 0.4138(5) 0.1160(3) 0.9318(3) 0.0408(15) Uani 1 1 d .
N22 N 0.3758(5) 0.1052(3) 1.0001(3) 0.0405(14) Uani 1 1 d .
N23 N 0.5629(5) 0.0800(3) 1.0222(3) 0.0478(16) Uani 1 1 d .
N24 N 0.6738(6) 0.0543(4) 1.0622(4) 0.066(2) Uani 1 1 d .
H24A H 0.7172 0.0846 1.0932 0.079 Uiso 1 1 d R
H24B H 0.7077 0.0366 1.0254 0.079 Uiso 1 1 d GR
N25 N 0.3877(6) 0.1281(4) 0.5177(4) 0.0549(18) Uani 1 1 d .
N26 N 0.6183(6) 0.1615(3) 0.6377(4) 0.0558(18) Uani 1 1 d .
N27 N 0.4324(6) 0.2638(4) 0.5731(4) 0.0548(18) Uani 1 1 d .
N28 N 0.2604(6) 0.1605(3) 1.1262(4) 0.0545(18) Uani 1 1 d .
N29 N 0.2138(6) 0.0257(3) 1.0682(4) 0.0546(17) Uani 1 1 d .
N30 N 0.2456(19) -0.1478(6) 0.8046(8) 0.144(7) Uani 1 1 d .
C1 C 0.3948(6) 0.0216(4) 0.7760(4) 0.0448(18) Uani 1 1 d .
H1 H 0.3716 0.0029 0.8189 0.054 Uiso 1 1 calc R
C2 C 0.4696(7) 0.0363(4) 0.6744(4) 0.0481(19) Uani 1 1 d .
H2 H 0.5086 0.0296 0.6334 0.058 Uiso 1 1 calc R
C3 C 0.0913(6) 0.2060(4) 0.6841(4) 0.0433(18) Uani 1 1 d .
H3 H 0.0392 0.2079 0.7181 0.052 Uiso 1 1 calc R
C4 C 0.1652(7) 0.2130(4) 0.5789(4) 0.056(2) Uani 1 1 d .
H4 H 0.1730 0.2203 0.5268 0.067 Uiso 1 1 calc R
C5 C 0.4938(7) 0.2528(4) 0.8664(4) 0.053(2) Uani 1 1 d .
H5 H 0.4826 0.2557 0.9184 0.063 Uiso 1 1 calc R
C6 C 0.5568(7) 0.2696(5) 0.7608(5) 0.063(2) Uani 1 1 d .
H6 H 0.5973 0.2869 0.7252 0.075 Uiso 1 1 calc R
C7 C 0.0955(6) 0.0524(4) 0.7689(4) 0.0460(19) Uani 1 1 d .
H7 H 0.1016 0.0521 0.7157 0.055 Uiso 1 1 calc R
C8 C 0.0384(6) 0.0331(4) 0.8763(4) 0.0477(19) Uani 1 1 d .
H8 H -0.0032 0.0165 0.9117 0.057 Uiso 1 1 calc R
C9 C 0.1944(6) 0.2755(4) 0.8670(4) 0.0425(18) Uani 1 1 d .
H9 H 0.2061 0.2959 0.8216 0.051 Uiso 1 1 calc R
C10 C 0.1461(6) 0.2565(4) 0.9787(4) 0.0450(19) Uani 1 1 d .
H10 H 0.1192 0.2614 1.0254 0.054 Uiso 1 1 calc R
C11 C 0.5265(7) 0.1007(4) 0.9472(4) 0.049(2) Uani 1 1 d .
H11 H 0.5746 0.1038 0.9107 0.059 Uiso 1 1 calc R
C12 C 0.4654(7) 0.0837(4) 1.0540(4) 0.055(2) Uani 1 1 d .
H12 H 0.4632 0.0725 1.1061 0.066 Uiso 1 1 calc R
C13 C 0.3566(7) 0.0874(4) 0.4765(5) 0.054(2) Uani 1 1 d .
C14 C 0.7105(7) 0.1446(4) 0.6324(5) 0.0494(19) Uani 1 1 d .
C15 C 0.4473(6) 0.3148(4) 0.5554(4) 0.0467(19) Uani 1 1 d .
C16 C 0.3071(7) 0.1794(4) 1.1895(5) 0.0479(19) Uani 1 1 d .
C17 C 0.2424(6) -0.0111(4) 1.1172(4) 0.0466(19) Uani 1 1 d .
C18 C 0.205(2) -0.1228(8) 0.7551(12) 0.121(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'
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'
S S 0.1246 0.1234 '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_3
N1 Fe1 N17 176.8(2) .
N1 Fe1 N21 88.6(2) .
N5 Fe1 N1 90.1(2) .
N5 Fe1 N17 90.3(2) .
N5 Fe1 N21 175.8(2) .
N9 Fe1 N1 92.5(2) .
N9 Fe1 N5 88.1(2) .
N9 Fe1 N17 90.7(2) .
N9 Fe1 N21 88.0(2) .
N13 Fe1 N1 88.5(2) .
N13 Fe1 N5 92.1(2) .
N13 Fe1 N9 179.0(2) .
N13 Fe1 N17 88.3(2) .
N13 Fe1 N21 91.8(2) .
N17 Fe1 N21 91.1(2) .
N2 Fe2 N6 86.7(2) .
N2 Fe2 N10 91.5(2) .
N10 Fe2 N6 85.3(2) .
N25 Fe2 N2 88.2(2) .
N25 Fe2 N6 94.8(2) .
N25 Fe2 N10 179.6(3) .
N25 Fe2 N26 91.6(3) .
N25 Fe2 N27 93.6(3) .
N26 Fe2 N2 89.9(2) .
N26 Fe2 N6 172.7(2) .
N26 Fe2 N10 88.2(2) .
N26 Fe2 N27 93.7(3) .
N27 Fe2 N2 176.0(2) .
N27 Fe2 N6 89.5(2) .
N27 Fe2 N10 86.8(3) .
N14 Fe3 S3 87.08(16) 4_566
N18 Fe3 S3 96.49(16) 4_566
N18 Fe3 N14 86.7(2) .
N18 Fe3 N22 87.5(2) .
N22 Fe3 S3 174.63(18) 4_566
N22 Fe3 N14 89.6(2) .
N28 Fe3 S3 94.5(2) 4_566
N28 Fe3 N14 175.4(2) .
N28 Fe3 N18 88.8(2) .
N28 Fe3 N22 89.1(2) .
N28 Fe3 N29 94.2(3) .
N29 Fe3 S3 89.11(19) 4_566
N29 Fe3 N14 90.1(2) .
N29 Fe3 N18 173.4(2) .
N29 Fe3 N22 86.7(2) .
C15 S3 Fe3 105.5(3) 4_665
N2 N1 Fe1 125.7(5) .
C1 N1 Fe1 127.5(5) .
C1 N1 N2 106.6(6) .
N1 N2 Fe2 126.1(5) .
C2 N2 Fe2 127.0(5) .
C2 N2 N1 106.6(6) .
C1 N3 N4 125.1(6) .
C1 N3 C2 105.8(7) .
C2 N3 N4 128.4(6) .
N3 N4 H4A 112.6 .
N3 N4 H4B 112.2 .
H4A N4 H4B 110.8 .
N6 N5 Fe1 123.4(4) .
C3 N5 Fe1 130.1(5) .
C3 N5 N6 106.5(5) .
N5 N6 Fe2 127.5(4) .
C4 N6 Fe2 123.7(5) .
C4 N6 N5 108.5(6) .
C3 N7 N8 130.4(6) .
C3 N7 C4 106.3(6) .
C4 N7 N8 123.3(6) .
N7 N8 H8A 111.0 .
N7 N8 H8B 109.4 .
H8A N8 H8B 107.5 .
N10 N9 Fe1 124.2(4) .
C5 N9 Fe1 128.5(5) .
C5 N9 N10 107.2(6) .
N9 N10 Fe2 128.1(5) .
C6 N10 Fe2 125.8(5) .
C6 N10 N9 106.2(6) .
C5 N11 N12 122.3(7) .
C6 N11 N12 131.3(7) .
C6 N11 C5 106.4(7) .
N11 N12 H12A 107.4 .
N11 N12 H12B 111.6 .
H12A N12 H12B 109.1 .
N14 N13 Fe1 125.1(4) .
C7 N13 Fe1 128.3(5) .
C7 N13 N14 106.6(6) .
N13 N14 Fe3 126.7(4) .
C8 N14 Fe3 126.8(5) .
C8 N14 N13 106.5(6) .
C7 N15 N16 127.1(6) .
C7 N15 C8 106.1(6) .
C8 N15 N16 126.8(7) .
N15 N16 H16A 111.0 .
N15 N16 H16B 110.6 .
H16A N16 H16B 110.5 .
N18 N17 Fe1 123.5(5) .
C9 N17 Fe1 129.0(5) .
C9 N17 N18 107.4(5) .
N17 N18 Fe3 127.7(4) .
C10 N18 Fe3 125.7(5) .
C10 N18 N17 106.7(6) .
C9 N19 N20 125.9(6) .
C10 N19 N20 127.6(6) .
C10 N19 C9 106.4(6) .
N19 N20 H20A 103.1 .
N19 N20 H20B 107.4 .
H20A N20 H20B 106.3 .
N22 N21 Fe1 124.8(4) .
C11 N21 Fe1 128.5(5) .
C11 N21 N22 106.7(5) .
N21 N22 Fe3 127.0(4) .
C12 N22 Fe3 124.9(5) .
C12 N22 N21 107.9(6) .
C11 N23 N24 130.1(6) .
C11 N23 C12 105.1(6) .
C12 N23 N24 124.7(6) .
N23 N24 H24A 107.9 .
N23 N24 H24B 108.7 .
H24A N24 H24B 116.1 .
C13 N25 Fe2 156.1(7) .
C14 N26 Fe2 166.9(7) .
C15 N27 Fe2 167.4(7) .
C16 N28 Fe3 171.5(7) .
C17 N29 Fe3 157.8(7) .
N1 C1 N3 110.9(6) .
N1 C1 H1 124.6 .
N3 C1 H1 124.6 .
N2 C2 N3 110.1(6) .
N2 C2 H2 124.9 .
N3 C2 H2 124.9 .
N5 C3 N7 110.0(6) .
N5 C3 H3 125.0 .
N7 C3 H3 125.0 .
N6 C4 N7 108.7(6) .
N6 C4 H4 125.6 .
N7 C4 H4 125.6 .
N9 C5 N11 109.6(7) .
N9 C5 H5 125.2 .
N11 C5 H5 125.2 .
N10 C6 N11 110.6(7) .
N10 C6 H6 124.7 .
N11 C6 H6 124.7 .
N13 C7 N15 110.0(6) .
N13 C7 H7 125.0 .
N15 C7 H7 125.0 .
N14 C8 N15 110.8(6) .
N14 C8 H8 124.6 .
N15 C8 H8 124.6 .
N17 C9 N19 109.7(6) .
N17 C9 H9 125.2 .
N19 C9 H9 125.2 .
N18 C10 N19 109.8(6) .
N18 C10 H10 125.1 .
N19 C10 H10 125.1 .
N21 C11 N23 110.8(6) .
N21 C11 H11 124.6 .
N23 C11 H11 124.6 .
N22 C12 N23 109.5(6) .
N22 C12 H12 125.3 .
N23 C12 H12 125.3 .
N25 C13 S1 178.7(8) .
N26 C14 S2 177.5(7) .
N27 C15 S3 177.9(7) .
N28 C16 S4 178.4(8) .
N29 C17 S5 177.8(8) .
N30 C18 S6 173(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.165(6) .
Fe1 N5 2.162(5) .
Fe1 N9 2.152(6) .
Fe1 N13 2.148(6) .
Fe1 N17 2.197(6) .
Fe1 N21 2.201(5) .
Fe2 N2 2.172(6) .
Fe2 N6 2.217(6) .
Fe2 N10 2.179(6) .
Fe2 N25 2.123(7) .
Fe2 N26 2.131(7) .
Fe2 N27 2.133(8) .
Fe3 S3 2.603(3) 4_566
Fe3 N14 2.221(6) .
Fe3 N18 2.212(6) .
Fe3 N22 2.218(6) .
Fe3 N28 2.109(7) .
Fe3 N29 2.117(7) .
S1 C13 1.615(10) .
S2 C14 1.625(9) .
S3 Fe3 2.603(3) 4_665
S3 C15 1.617(9) .
S4 C16 1.627(8) .
S5 C17 1.623(9) .
S6 C18 1.64(2) .
N1 N2 1.394(7) .
N1 C1 1.303(9) .
N2 C2 1.301(10) .
N3 N4 1.413(9) .
N3 C1 1.328(9) .
N3 C2 1.354(9) .
N4 H4A 0.9210 .
N4 H4B 0.9206 .
N5 N6 1.392(7) .
N5 C3 1.303(9) .
N6 C4 1.291(9) .
N7 N8 1.415(8) .
N7 C3 1.347(9) .
N7 C4 1.367(9) .
N8 H8A 0.9171 .
N8 H8B 0.9135 .
N9 N10 1.382(7) .
N9 C5 1.307(9) .
N10 C6 1.303(10) .
N11 N12 1.407(9) .
N11 C5 1.333(10) .
N11 C6 1.329(10) .
N12 H12A 0.9020 .
N12 H12B 0.9005 .
N13 N14 1.390(7) .
N13 C7 1.315(9) .
N14 C8 1.295(9) .
N15 N16 1.402(9) .
N15 C7 1.330(9) .
N15 C8 1.340(9) .
N16 H16A 0.9207 .
N16 H16B 0.9173 .
N17 N18 1.386(7) .
N17 C9 1.303(10) .
N18 C10 1.312(9) .
N19 N20 1.431(9) .
N19 C9 1.345(9) .
N19 C10 1.342(9) .
N20 H20A 0.9213 .
N20 H20B 0.9159 .
N21 N22 1.362(7) .
N21 C11 1.310(9) .
N22 C12 1.302(9) .
N23 N24 1.419(8) .
N23 C11 1.333(9) .
N23 C12 1.362(9) .
N24 H24A 0.9170 .
N24 H24B 0.9021 .
N25 C13 1.135(10) .
N26 C14 1.149(10) .
N27 C15 1.170(10) .
N28 C16 1.165(9) .
N29 C17 1.151(10) .
N30 C18 1.02(2) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
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
Fe1 N1 N2 Fe2 -1.3(7)
Fe1 N1 N2 C2 174.1(5)
Fe1 N1 C1 N3 -174.5(4)
Fe1 N5 N6 Fe2 -7.6(8)
Fe1 N5 N6 C4 179.2(6)
Fe1 N5 C3 N7 180.0(5)
Fe1 N9 N10 Fe2 -5.2(9)
Fe1 N9 N10 C6 175.1(6)
Fe1 N9 C5 N11 -175.8(5)
Fe1 N13 N14 Fe3 0.7(8)
Fe1 N13 N14 C8 -179.8(5)
Fe1 N13 C7 N15 179.5(5)
Fe1 N17 N18 Fe3 -5.1(7)
Fe1 N17 N18 C10 174.9(5)
Fe1 N17 C9 N19 -174.1(4)
Fe1 N21 N22 Fe3 2.3(8)
Fe1 N21 N22 C12 177.8(6)
Fe1 N21 C11 N23 -177.5(5)
Fe2 N2 C2 N3 176.2(4)
Fe2 N6 C4 N7 -172.1(5)
Fe2 N10 C6 N11 -177.9(6)
Fe3 N14 C8 N15 179.7(5)
Fe3 N18 C10 N19 -179.5(4)
Fe3 N22 C12 N23 175.6(5)
N1 N2 C2 N3 0.8(8)
N2 N1 C1 N3 -0.1(8)
N4 N3 C1 N1 172.0(7)
N4 N3 C2 N2 -172.0(7)
N5 N6 C4 N7 1.4(10)
N6 N5 C3 N7 0.3(9)
N8 N7 C3 N5 178.4(8)
N8 N7 C4 N6 -179.3(8)
N9 N10 C6 N11 1.8(10)
N10 N9 C5 N11 0.3(9)
N12 N11 C5 N9 -178.6(9)
N12 N11 C6 N10 177.7(10)
N13 N14 C8 N15 0.1(9)
N14 N13 C7 N15 -0.6(9)
N16 N15 C7 N13 -179.5(7)
N16 N15 C8 N14 179.7(7)
N17 N18 C10 N19 0.5(8)
N18 N17 C9 N19 2.0(8)
N20 N19 C9 N17 -179.3(6)
N20 N19 C10 N18 178.3(6)
N21 N22 C12 N23 0.1(10)
N22 N21 C11 N23 0.6(9)
N24 N23 C11 N21 174.6(8)
N24 N23 C12 N22 -175.2(7)
C1 N1 N2 Fe2 -175.9(5)
C1 N1 N2 C2 -0.5(8)
C1 N3 C2 N2 -0.9(8)
C2 N3 C1 N1 0.6(8)
C3 N5 N6 Fe2 172.1(5)
C3 N5 N6 C4 -1.1(9)
C3 N7 C4 N6 -1.2(10)
C4 N7 C3 N5 0.5(9)
C5 N9 N10 Fe2 178.4(6)
C5 N9 N10 C6 -1.3(9)
C5 N11 C6 N10 -1.6(11)
C6 N11 C5 N9 0.7(10)
C7 N13 N14 Fe3 -179.2(5)
C7 N13 N14 C8 0.3(8)
C7 N15 C8 N14 -0.5(9)
C8 N15 C7 N13 0.7(9)
C9 N17 N18 Fe3 178.5(5)
C9 N17 N18 C10 -1.5(7)
C9 N19 C10 N18 0.7(8)
C10 N19 C9 N17 -1.7(8)
C11 N21 N22 Fe3 -175.8(5)
C11 N21 N22 C12 -0.4(9)
C11 N23 C12 N22 0.3(10)
C12 N23 C11 N21 -0.5(10)
