#------------------------------------------------------------------------------
#$Date: 2018-02-02 09:13:35 +0200 (Fri, 02 Feb 2018) $
#$Revision: 206077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242366
loop_
_publ_author_name
'Jochim, Aleksej'
'Jess, Inke'
'Näther, Christian'
_publ_section_title
;
 Crystal structure of octakis(4-methoxypyridinium)
 bis(4-methoxypyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)
 bis[(4-methoxypyridine-κN)pentakis(thiocyanato-κN)ferrate(III)]
 hexakis(thiocyanato-κN)ferrate(III) with iron in three different
 octahedral coordination environments
;
_journal_coeditor_code           WM5434
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              287
_journal_page_last               291
_journal_paper_doi               10.1107/S2056989018001883
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
(C6 H8 N O)8 [Fe (N C S)4 (C6 H7 N O)2]
[Fe (N C S)5 (C6 H7 N O)]2 [Fe (N C S)6]
;
_chemical_formula_moiety
;
8(C6 H8 N O +), C16 H14 Fe N6 O2 S4 -,
2(C11 H7 Fe N6 O1 S5 2-), C6 Fe N6 S6 3-
;
_chemical_formula_sum            'C92 H92 Fe4 N32 O12 S20'
_chemical_formula_weight         2702.57
_chemical_name_systematic
;Bis(4-methoxypyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)
bis[(4-methoxypyridine-κN)pentakis(thiocyanato-κN)ferrate(III)]
hexakis(thiocyanato-κN)ferrate(III)
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.864(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.5034(8)
_cell_length_b                   10.51990(10)
_cell_length_c                   35.7432(8)
_cell_measurement_reflns_used    41955
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.005
_cell_measurement_theta_min      1.254
_cell_volume                     12208.5(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41955
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.254
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8059
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED and X-SHAPE; Stoe & Cie, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.4189
_exptl_crystal_size_mid          0.2261
_exptl_crystal_size_min          0.1314
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.668
_refine_ls_extinction_coef       0.00035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0401
_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)+(0.0524P)²+13.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                9204
_reflns_number_total             10715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5434sup1.cif
_cod_data_source_block           I
_cod_database_code               2242366
_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.
;
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.5000 0.79411(4) 0.7500 0.03724(12) Uani d 1 . .
Fe Fe2 0.71066(2) 1.07287(4) 0.84000(2) 0.04926(12) Uani d 1 . .
Fe Fe3 0.5000 0.0000 0.5000 0.03680(12) Uani d 1 . .
N N1 0.52452(6) 0.9347(2) 0.79210(6) 0.0445(5) Uani d 1 . .
C C1 0.53236(7) 1.0362(2) 0.80667(7) 0.0392(5) Uani d 1 . .
S S1 0.54416(2) 1.17539(7) 0.82712(2) 0.05421(18) Uani d 1 . .
N N2 0.52698(7) 0.6624(2) 0.79435(8) 0.0556(6) Uani d 1 . .
C C2 0.54258(8) 0.5929(2) 0.82173(8) 0.0452(6) Uani d 1 . .
S S2 0.56402(3) 0.49338(7) 0.85800(2) 0.0700(2) Uani d 1 . .
N N3 0.68743(8) 0.9154(3) 0.85615(8) 0.0674(7) Uani d 1 . .
C C3 0.67683(8) 0.8151(4) 0.86277(9) 0.0601(8) Uani d 1 . .
S S3 0.66233(3) 0.67745(10) 0.87176(3) 0.0744(3) Uani d 1 . .
N N4 0.73167(7) 1.2305(3) 0.81932(8) 0.0579(6) Uani d 1 . .
C C4 0.74817(8) 1.3210(3) 0.81490(9) 0.0510(6) Uani d 1 . .
S S4 0.77159(3) 1.44758(9) 0.80971(3) 0.0805(3) Uani d 1 . .
N N5 0.74237(7) 0.9600(3) 0.81615(7) 0.0565(6) Uani d 1 . .
C C5 0.76540(8) 0.8855(3) 0.81352(8) 0.0443(6) Uani d 1 . .
S S5 0.79698(2) 0.78076(7) 0.81075(3) 0.0610(2) Uani d 1 . .
N N6 0.67957(8) 1.1883(3) 0.86335(8) 0.0686(7) Uani d 1 . .
C C6 0.67073(8) 1.2423(3) 0.88703(8) 0.0475(6) Uani d 1 . .
S S6 0.65888(3) 1.31425(9) 0.92017(4) 0.0839(3) Uani d 1 . .
N N7 0.76055(8) 1.0821(3) 0.89460(8) 0.0776(9) Uani d 1 . .
C C7 0.78393(8) 1.1252(3) 0.92523(8) 0.0550(7) Uani d 1 . .
S S7 0.81637(3) 1.18196(10) 0.96765(3) 0.0776(3) Uani d 1 . .
N N8 0.55865(7) 0.0555(2) 0.53986(7) 0.0478(5) Uani d 1 . .
C C8 0.59190(8) 0.0635(3) 0.56455(8) 0.0455(6) Uani d 1 . .
S S8 0.63856(2) 0.07056(9) 0.59923(2) 0.0672(2) Uani d 1 . .
N N9 0.47535(7) 0.1365(2) 0.52431(7) 0.0504(5) Uani d 1 . .
C C9 0.46529(8) 0.2161(2) 0.54081(8) 0.0440(6) Uani d 1 . .
S S9 0.45060(3) 0.32654(7) 0.56329(3) 0.0669(2) Uani d 1 . .
N N10 0.49907(7) -0.1274(2) 0.54230(7) 0.0515(5) Uani d 1 . .
C C10 0.49663(8) -0.2122(3) 0.56219(8) 0.0480(6) Uani d 1 . .
S S10 0.49314(3) -0.33036(9) 0.58901(3) 0.0790(3) Uani d 1 . .
N N11 0.44671(6) 0.77950(18) 0.76427(6) 0.0391(4) Uani d 1 . .
C C11 0.40853(7) 0.7706(2) 0.73448(8) 0.0420(5) Uani d 1 . .
H H11 0.4052 0.7838 0.7070 0.050 Uiso calc 1 . .
C C12 0.37417(8) 0.7434(2) 0.74160(8) 0.0439(5) Uani d 1 . .
H H12 0.3478 0.7392 0.7196 0.053 Uiso calc 1 . .
C C13 0.37876(8) 0.7224(2) 0.78148(8) 0.0435(6) Uani d 1 . .
C C14 0.41790(8) 0.7334(2) 0.81264(8) 0.0448(6) Uani d 1 . .
H H14 0.4220 0.7209 0.8403 0.054 Uiso calc 1 . .
C C15 0.45048(8) 0.7622(2) 0.80300(7) 0.0419(5) Uani d 1 . .
H H15 0.4770 0.7705 0.8246 0.050 Uiso calc 1 . .
O O11 0.34810(6) 0.6914(2) 0.79279(6) 0.0558(5) Uani d 1 . .
C C16 0.30703(8) 0.6808(3) 0.76090(10) 0.0643(8) Uani d 1 . .
H H16A 0.2982 0.7638 0.7479 0.096 Uiso calc 1 . .
H H16B 0.2880 0.6524 0.7728 0.096 Uiso calc 1 . .
H H16C 0.3071 0.6190 0.7404 0.096 Uiso calc 1 . .
N N21 0.65815(6) 1.07258(19) 0.78190(6) 0.0390(4) Uani d 1 . .
C C21 0.66158(7) 1.0628(2) 0.74598(7) 0.0402(5) Uani d 1 . .
H H21 0.6884 1.0570 0.7464 0.048 Uiso calc 1 . .
C C22 0.62854(7) 1.0607(2) 0.70855(7) 0.0415(5) Uani d 1 . .
H H22 0.6325 1.0533 0.6839 0.050 Uiso calc 1 . .
C C23 0.58915(7) 1.0696(2) 0.70784(7) 0.0401(5) Uani d 1 . .
C C24 0.58506(7) 1.0811(2) 0.74488(7) 0.0394(5) Uani d 1 . .
H H24 0.5586 1.0884 0.7453 0.047 Uiso calc 1 . .
C C25 0.61953(7) 1.0817(2) 0.78039(7) 0.0391(5) Uani d 1 . .
H H25 0.6163 1.0889 0.8054 0.047 Uiso calc 1 . .
O O21 0.55360(5) 1.06869(18) 0.67422(5) 0.0500(4) Uani d 1 . .
C C26 0.55563(10) 1.0511(3) 0.63513(8) 0.0603(7) Uani d 1 . .
H H26C 0.5717 1.1203 0.6304 0.091 Uiso calc 1 . .
H H26B 0.5277 1.0515 0.6135 0.091 Uiso calc 1 . .
H H26A 0.5689 0.9696 0.6349 0.091 Uiso calc 1 . .
N N31 0.73444(8) 0.1116(4) 0.61226(9) 0.0760(8) Uani d 1 . .
H H31A 0.7380 0.1133 0.6381 0.091 Uiso d 1 . .
C C31 0.74033(11) 0.0049(4) 0.59560(13) 0.0812(10) Uani d 1 . .
H H31 0.7470 -0.0709 0.6114 0.097 Uiso calc 1 . .
C C32 0.73708(10) 0.0020(4) 0.55662(12) 0.0735(9) Uani d 1 . .
H H32 0.7416 -0.0746 0.5450 0.088 Uiso calc 1 . .
C C33 0.72697(9) 0.1138(3) 0.53394(9) 0.0618(8) Uani d 1 . .
C C34 0.72211(9) 0.2252(4) 0.55238(10) 0.0655(8) Uani d 1 . .
H H34 0.7164 0.3030 0.5376 0.079 Uiso calc 1 . .
C C35 0.72563(9) 0.2221(4) 0.59177(10) 0.0697(9) Uani d 1 . .
H H35 0.7219 0.2973 0.6046 0.084 Uiso calc 1 . .
O O31 0.72109(8) 0.1230(3) 0.49454(7) 0.0789(7) Uani d 1 . .
C C36 0.72391(14) 0.0086(5) 0.47393(14) 0.1034(15) Uani d 1 . .
H H36A 0.7520 -0.0249 0.4866 0.155 Uiso calc 1 . .
H H36B 0.7170 0.0273 0.4450 0.155 Uiso calc 1 . .
H H36C 0.7046 -0.0546 0.4760 0.155 Uiso calc 1 . .
N N41 0.60287(10) 0.4088(3) 0.79138(10) 0.0577(8) Uani d 0.78 A 1
H H41A 0.6064 0.4147 0.8171 0.069 Uiso calc 0.78 A 1
C C41 0.56493(12) 0.4082(4) 0.76217(14) 0.0584(9) Uani d 0.78 A 1
H H41 0.5421 0.4127 0.7696 0.070 Uiso calc 0.78 A 1
C C42 0.55780(17) 0.4013(4) 0.7213(2) 0.0517(12) Uani d 0.78 A 1
H H42 0.5306 0.4029 0.7006 0.062 Uiso calc 0.78 A 1
C C43 0.59162(14) 0.3921(4) 0.71152(19) 0.0500(9) Uani d 0.78 A 1
C C44 0.63139(17) 0.3912(4) 0.74297(19) 0.0556(11) Uani d 0.78 A 1
H H44 0.6548 0.3842 0.7366 0.067 Uiso calc 0.78 A 1
C C45 0.63606(14) 0.4005(4) 0.7822(2) 0.0588(10) Uani d 0.78 A 1
H H45 0.6629 0.4012 0.8035 0.071 Uiso calc 0.78 A 1
O O41 0.58854(16) 0.3815(4) 0.67352(15) 0.0650(9) Uani d 0.78 A 1
C C46 0.54772(19) 0.3796(5) 0.64126(18) 0.0760(15) Uani d 0.78 A 1
H H46A 0.5316 0.3117 0.6465 0.114 Uiso calc 0.78 A 1
H H46B 0.5496 0.3644 0.6150 0.114 Uiso calc 0.78 A 1
H H46C 0.5343 0.4616 0.6404 0.114 Uiso calc 0.78 A 1
N N41' 0.5283(4) 0.3881(14) 0.6671(4) 0.078(4) Uiso d 0.22 B 2
H H41B 0.5037 0.3847 0.6470 0.094 Uiso calc 0.22 B 2
C C41' 0.5639(9) 0.387(2) 0.6578(8) 0.068(6) Uiso d 0.22 B 2
H H41C 0.5614 0.3769 0.6304 0.081 Uiso calc 0.22 B 2
C C42' 0.6009(7) 0.399(2) 0.6891(7) 0.056(6) Uiso d 0.22 B 2
H H42' 0.6252 0.4012 0.6840 0.067 Uiso calc 0.22 B 2
C C43' 0.6036(6) 0.4100(15) 0.7292(5) 0.040(4) Uiso d 0.22 B 2
C C44' 0.5661(5) 0.4075(17) 0.7368(6) 0.038(4) Uiso d 0.22 B 2
H H44' 0.5672 0.4152 0.7637 0.046 Uiso calc 0.22 B 2
C C45' 0.5316(6) 0.3944(15) 0.7055(5) 0.068(4) Uiso d 0.22 B 2
H H45' 0.5071 0.3890 0.7101 0.081 Uiso calc 0.22 B 2
O O41' 0.6404(4) 0.4209(13) 0.7590(5) 0.060(4) Uiso d 0.22 B 2
C C46' 0.6450(6) 0.430(2) 0.8004(6) 0.071(6) Uiso d 0.22 B 2
H H46D 0.6338 0.5110 0.8046 0.107 Uiso calc 0.22 B 2
H H46E 0.6743 0.4248 0.8186 0.107 Uiso calc 0.22 B 2
H H46F 0.6302 0.3597 0.8064 0.107 Uiso calc 0.22 B 2
N N51 0.59908(9) 1.0443(3) 0.92277(9) 0.0739(8) Uani d 1 . .
H H51A 0.5915 1.1152 0.9086 0.089 Uiso d 1 . .
C C51 0.59439(14) 0.9349(4) 0.90294(11) 0.0872(12) Uani d 1 . .
H H51 0.5846 0.9352 0.8740 0.105 Uiso calc 1 . .
C C52 0.60336(12) 0.8228(3) 0.92326(10) 0.0726(9) Uani d 1 . .
H H52 0.5996 0.7448 0.9088 0.087 Uiso calc 1 . .
C C53 0.61806(8) 0.8244(3) 0.96546(9) 0.0534(7) Uani d 1 . .
C C54 0.62320(9) 0.9399(3) 0.98531(9) 0.0586(7) Uani d 1 . .
H H54 0.6333 0.9430 1.0143 0.070 Uiso calc 1 . .
C C55 0.61375(9) 1.0490(3) 0.96308(11) 0.0658(8) Uani d 1 . .
H H55 0.6177 1.1288 0.9766 0.079 Uiso calc 1 . .
O O51 0.62817(7) 0.7208(2) 0.98876(7) 0.0753(6) Uani d 1 . .
C C56 0.62525(15) 0.5989(4) 0.96868(15) 0.1087(16) Uani d 1 . .
H H56A 0.5970 0.5862 0.9484 0.163 Uiso calc 1 . .
H H56B 0.6325 0.5308 0.9891 0.163 Uiso calc 1 . .
H H56C 0.6442 0.5975 0.9550 0.163 Uiso calc 1 . .
N N61 0.63662(9) 0.7464(3) 0.60504(10) 0.0733(8) Uani d 1 . .
H H61A 0.6463 0.8241 0.6110 0.088 Uiso d 1 . .
C C61 0.65506(10) 0.6400(4) 0.62406(10) 0.0738(10) Uani d 1 . .
H H61 0.6803 0.6450 0.6476 0.089 Uiso calc 1 . .
C C62 0.63809(9) 0.5255(4) 0.61004(9) 0.0637(8) Uani d 1 . .
H H62 0.6512 0.4497 0.6236 0.076 Uiso calc 1 . .
C C63 0.60118(9) 0.5200(3) 0.57551(8) 0.0516(6) Uani d 1 . .
C C64 0.58280(9) 0.6310(3) 0.55646(10) 0.0603(7) Uani d 1 . .
H H64 0.5576 0.6291 0.5328 0.072 Uiso calc 1 . .
C C65 0.60119(10) 0.7427(3) 0.57192(12) 0.0746(9) Uani d 1 . .
H H65 0.5887 0.8199 0.5590 0.089 Uiso calc 1 . .
O O61 0.58606(7) 0.4041(2) 0.56325(7) 0.0689(6) Uani d 1 . .
C C66 0.54801(13) 0.3931(4) 0.52734(11) 0.0837(11) Uani d 1 . .
H H66A 0.5256 0.4317 0.5328 0.125 Uiso calc 1 . .
H H66B 0.5419 0.3032 0.5205 0.125 Uiso calc 1 . .
H H66C 0.5507 0.4370 0.5044 0.125 Uiso calc 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Fe1 N2 . 2_656 93.91(15) y
N2 Fe1 N1 . 2_656 176.31(10) y
N2 Fe1 N1 2_656 2_656 89.62(10) ?
N2 Fe1 N1 . . 89.62(10) y
N2 Fe1 N1 2_656 . 176.31(10) ?
N1 Fe1 N1 2_656 . 86.87(12) y
N2 Fe1 N11 . 2_656 87.37(8) y
N2 Fe1 N11 2_656 2_656 87.05(8) ?
N1 Fe1 N11 2_656 2_656 91.76(8) ?
N1 Fe1 N11 . 2_656 94.19(8) ?
N2 Fe1 N11 . . 87.05(8) y
N2 Fe1 N11 2_656 . 87.37(8) ?
N1 Fe1 N11 2_656 . 94.19(8) y
N1 Fe1 N11 . . 91.75(8) y
N11 Fe1 N11 2_656 . 171.82(11) y
N6 Fe2 N3 . . 91.15(12) y
N6 Fe2 N7 . . 89.08(11) y
N3 Fe2 N7 . . 93.56(12) y
N6 Fe2 N5 . . 178.84(12) y
N3 Fe2 N5 . . 90.01(11) y
N7 Fe2 N5 . . 90.87(11) y
N6 Fe2 N4 . . 90.10(11) y
N3 Fe2 N4 . . 176.00(10) y
N7 Fe2 N4 . . 90.25(12) y
N5 Fe2 N4 . . 88.73(10) y
N6 Fe2 N21 . . 89.70(9) y
N3 Fe2 N21 . . 88.88(9) y
N7 Fe2 N21 . . 177.30(12) y
N5 Fe2 N21 . . 90.29(9) y
N4 Fe2 N21 . . 87.34(9) y
N10 Fe3 N10 . 5_656 180.0 ?
N10 Fe3 N9 . 5_656 89.53(9) y
N10 Fe3 N9 5_656 5_656 90.46(9) ?
N10 Fe3 N9 . . 90.46(9) y
N10 Fe3 N9 5_656 . 89.54(9) ?
N9 Fe3 N9 5_656 . 180.00(12) ?
N10 Fe3 N8 . 5_656 90.66(9) y
N10 Fe3 N8 5_656 5_656 89.34(9) ?
N9 Fe3 N8 5_656 5_656 89.65(9) ?
N9 Fe3 N8 . 5_656 90.35(9) y
N10 Fe3 N8 . . 89.34(9) y
N10 Fe3 N8 5_656 . 90.66(9) ?
N9 Fe3 N8 5_656 . 90.35(9) ?
N9 Fe3 N8 . . 89.65(9) y
N8 Fe3 N8 5_656 . 180.0 ?
C1 N1 Fe1 . . 160.8(2) ?
N1 C1 S1 . . 178.8(2) ?
C2 N2 Fe1 . . 175.4(2) ?
N2 C2 S2 . . 177.7(3) ?
C3 N3 Fe2 . . 170.6(3) ?
N3 C3 S3 . . 179.9(3) ?
C4 N4 Fe2 . . 168.0(2) ?
N4 C4 S4 . . 178.9(3) ?
C5 N5 Fe2 . . 161.5(2) ?
N5 C5 S5 . . 178.6(3) ?
C6 N6 Fe2 . . 160.3(3) ?
N6 C6 S6 . . 178.9(3) ?
C7 N7 Fe2 . . 158.5(3) ?
N7 C7 S7 . . 179.0(4) ?
C8 N8 Fe3 . . 167.4(2) ?
N8 C8 S8 . . 178.4(3) ?
C9 N9 Fe3 . . 173.3(2) ?
N9 C9 S9 . . 179.1(3) ?
C10 N10 Fe3 . . 170.7(2) ?
N10 C10 S10 . . 179.2(3) ?
C11 N11 C15 . . 116.9(2) ?
C11 N11 Fe1 . . 121.15(16) ?
C15 N11 Fe1 . . 121.38(16) ?
N11 C11 C12 . . 123.6(2) ?
C11 C12 C13 . . 118.7(2) ?
O11 C13 C12 . . 125.1(2) ?
O11 C13 C14 . . 116.6(2) ?
C12 C13 C14 . . 118.3(2) ?
C15 C14 C13 . . 119.3(2) ?
N11 C15 C14 . . 123.1(2) ?
C13 O11 C16 . . 117.5(2) ?
C21 N21 C25 . . 116.7(2) ?
C21 N21 Fe2 . . 122.91(16) ?
C25 N21 Fe2 . . 120.35(15) ?
N21 C21 C22 . . 124.0(2) ?
C21 C22 C23 . . 118.1(2) ?
O21 C23 C22 . . 126.1(2) ?
O21 C23 C24 . . 115.4(2) ?
C22 C23 C24 . . 118.6(2) ?
C25 C24 C23 . . 119.1(2) ?
N21 C25 C24 . . 123.4(2) ?
C23 O21 C26 . . 118.1(2) ?
C31 N31 C35 . . 122.2(3) ?
N31 C31 C32 . . 121.3(4) ?
C31 C32 C33 . . 118.4(4) ?
O31 C33 C34 . . 116.2(3) ?
O31 C33 C32 . . 124.5(3) ?
C34 C33 C32 . . 119.3(3) ?
C35 C34 C33 . . 119.6(4) ?
N31 C35 C34 . . 119.2(3) ?
C33 O31 C36 . . 117.7(3) ?
C41 N41 C45 . . 121.1(4) ?
N41 C41 C42 . . 121.7(4) ?
C41 C42 C43 . . 117.7(5) ?
O41 C43 C42 . . 123.1(5) ?
O41 C43 C44 . . 117.4(4) ?
C42 C43 C44 . . 119.5(6) ?
C45 C44 C43 . . 119.6(5) ?
C44 C45 N41 . . 120.5(4) ?
C43 O41 C46 . . 117.5(4) ?
C45' N41' C41' . . 121.6(18) ?
C42' C41' N41' . . 118(2) ?
C41' C42' C43' . . 120(2) ?
O41' C43' C42' . . 117.9(18) ?
O41' C43' C44' . . 122.3(15) ?
C42' C43' C44' . . 119.8(18) ?
C45' C44' C43' . . 117.3(18) ?
C44' C45' N41' . . 123.7(18) ?
C43' O41' C46' . . 120.3(16) ?
C55 N51 C51 . . 121.6(3) ?
N51 C51 C52 . . 121.2(3) ?
C51 C52 C53 . . 118.5(3) ?
O51 C53 C54 . . 116.9(3) ?
O51 C53 C52 . . 124.1(3) ?
C54 C53 C52 . . 119.0(3) ?
C55 C54 C53 . . 119.5(3) ?
N51 C55 C54 . . 120.1(3) ?
C53 O51 C56 . . 117.8(3) ?
C65 N61 C61 . . 121.3(3) ?
N61 C61 C62 . . 120.4(3) ?
C61 C62 C63 . . 119.0(3) ?
O61 C63 C64 . . 124.5(3) ?
O61 C63 C62 . . 116.1(3) ?
C64 C63 C62 . . 119.4(3) ?
C65 C64 C63 . . 118.9(3) ?
N61 C65 C64 . . 121.0(3) ?
C63 O61 C66 . . 118.3(3) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
N11 C15 H15 . . 118.5 ?
C14 C15 H15 . . 118.5 ?
O11 C16 H16A . . 109.5 ?
O11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N21 C21 H21 . . 118.0 ?
C22 C21 H21 . . 118.0 ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C25 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
N21 C25 H25 . . 118.3 ?
C24 C25 H25 . . 118.3 ?
O21 C26 H26C . . 109.5 ?
O21 C26 H26B . . 109.5 ?
H26C C26 H26B . . 109.5 ?
O21 C26 H26A . . 109.5 ?
H26C C26 H26A . . 109.5 ?
H26B C26 H26A . . 109.5 ?
C31 N31 H31A . . 120.5 ?
C35 N31 H31A . . 117.2 ?
N31 C31 H31 . . 119.4 ?
C32 C31 H31 . . 119.4 ?
C31 C32 H32 . . 120.8 ?
C33 C32 H32 . . 120.8 ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
N31 C35 H35 . . 120.4 ?
C34 C35 H35 . . 120.4 ?
O31 C36 H36A . . 109.5 ?
O31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
O31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C41 N41 H41A . . 119.5 ?
C45 N41 H41A . . 119.5 ?
N41 C41 H41 . . 119.2 ?
C42 C41 H41 . . 119.2 ?
C41 C42 H42 . . 121.2 ?
C43 C42 H42 . . 121.2 ?
C45 C44 H44 . . 120.2 ?
C43 C44 H44 . . 120.2 ?
C44 C45 H45 . . 119.8 ?
N41 C45 H45 . . 119.8 ?
C45' N41' H41B . . 119.2 ?
C41' N41' H41B . . 119.2 ?
C42' C41' H41C . . 121.2 ?
N41' C41' H41C . . 121.2 ?
C41' C42' H42' . . 120.1 ?
C43' C42' H42' . . 120.1 ?
C45' C44' H44' . . 121.4 ?
C43' C44' H44' . . 121.4 ?
C44' C45' H45' . . 118.2 ?
N41' C45' H45' . . 118.2 ?
O41' C46' H46D . . 109.5 ?
O41' C46' H46E . . 109.5 ?
H46D C46' H46E . . 109.5 ?
O41' C46' H46F . . 109.5 ?
H46D C46' H46F . . 109.5 ?
H46E C46' H46F . . 109.5 ?
C55 N51 H51A . . 119.3 ?
C51 N51 H51A . . 119.1 ?
N51 C51 H51 . . 119.4 ?
C52 C51 H51 . . 119.4 ?
C51 C52 H52 . . 120.7 ?
C53 C52 H52 . . 120.7 ?
C55 C54 H54 . . 120.2 ?
C53 C54 H54 . . 120.2 ?
N51 C55 H55 . . 119.9 ?
C54 C55 H55 . . 119.9 ?
O51 C56 H56A . . 109.5 ?
O51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
O51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C65 N61 H61A . . 112.2 ?
C61 N61 H61A . . 126.3 ?
N61 C61 H61 . . 119.8 ?
C62 C61 H61 . . 119.8 ?
C61 C62 H62 . . 120.5 ?
C63 C62 H62 . . 120.5 ?
C65 C64 H64 . . 120.6 ?
C63 C64 H64 . . 120.6 ?
N61 C65 H65 . . 119.5 ?
C64 C65 H65 . . 119.5 ?
O61 C66 H66A . . 109.5 ?
O61 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
O61 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N2 . 2.030(2) y
Fe1 N2 2_656 2.030(2) ?
Fe1 N1 2_656 2.037(2) ?
Fe1 N1 . 2.038(2) y
Fe1 N11 2_656 2.1550(19) ?
Fe1 N11 . 2.1551(19) y
Fe2 N6 . 2.034(3) y
Fe2 N3 . 2.036(3) y
Fe2 N7 . 2.039(3) y
Fe2 N5 . 2.045(2) y
Fe2 N4 . 2.074(3) y
Fe2 N21 . 2.158(2) y
Fe3 N10 . 2.030(2) y
Fe3 N10 5_656 2.030(2) ?
Fe3 N9 5_656 2.049(2) ?
Fe3 N9 . 2.049(2) y
Fe3 N8 5_656 2.075(2) ?
Fe3 N8 . 2.075(2) y
N1 C1 . 1.171(3) ?
C1 S1 . 1.614(3) ?
N2 C2 . 1.166(3) ?
C2 S2 . 1.600(3) ?
N3 C3 . 1.176(4) ?
C3 S3 . 1.612(4) ?
N4 C4 . 1.162(4) ?
C4 S4 . 1.619(3) ?
N5 C5 . 1.163(3) ?
C5 S5 . 1.604(3) ?
N6 C6 . 1.162(4) ?
C6 S6 . 1.599(3) ?
N7 C7 . 1.165(4) ?
C7 S7 . 1.603(3) ?
N8 C8 . 1.156(3) ?
C8 S8 . 1.620(3) ?
N9 C9 . 1.161(3) ?
C9 S9 . 1.614(3) ?
N10 C10 . 1.166(3) ?
C10 S10 . 1.605(3) ?
N11 C11 . 1.346(3) ?
N11 C15 . 1.348(3) ?
C11 C12 . 1.373(3) ?
C12 C13 . 1.385(4) ?
C13 O11 . 1.346(3) ?
C13 C14 . 1.390(4) ?
C14 C15 . 1.368(3) ?
O11 C16 . 1.447(3) ?
N21 C21 . 1.342(3) ?
N21 C25 . 1.353(3) ?
C21 C22 . 1.377(3) ?
C22 C23 . 1.392(3) ?
C23 O21 . 1.345(3) ?
C23 C24 . 1.394(3) ?
C24 C25 . 1.361(3) ?
O21 C26 . 1.440(3) ?
N31 C31 . 1.326(5) ?
N31 C35 . 1.342(5) ?
C31 C32 . 1.351(5) ?
C32 C33 . 1.391(5) ?
C33 O31 . 1.341(4) ?
C33 C34 . 1.389(5) ?
C34 C35 . 1.363(5) ?
O31 C36 . 1.435(5) ?
N41 C41 . 1.329(5) ?
N41 C45 . 1.348(6) ?
C41 C42 . 1.381(7) ?
C42 C43 . 1.383(6) ?
C43 O41 . 1.323(7) ?
C43 C44 . 1.405(7) ?
C44 C45 . 1.346(8) ?
O41 C46 . 1.442(7) ?
N41' C45' . 1.33(2) ?
N41' C41' . 1.43(3) ?
C41' C42' . 1.34(3) ?
C42' C43' . 1.40(3) ?
C43' O41' . 1.31(2) ?
C43' C44' . 1.46(3) ?
C44' C45' . 1.29(2) ?
O41' C46' . 1.42(2) ?
N51 C55 . 1.320(4) ?
N51 C51 . 1.326(5) ?
C51 C52 . 1.353(5) ?
C52 C53 . 1.382(4) ?
C53 O51 . 1.329(4) ?
C53 C54 . 1.381(4) ?
C54 C55 . 1.358(5) ?
O51 C56 . 1.453(5) ?
N61 C65 . 1.334(5) ?
N61 C61 . 1.335(5) ?
C61 C62 . 1.349(5) ?
C62 C63 . 1.391(4) ?
C63 O61 . 1.332(4) ?
C63 C64 . 1.377(4) ?
C64 C65 . 1.349(5) ?
O61 C66 . 1.443(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 H26C . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26A . 0.9800 ?
N31 H31A . 0.8800 ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
N41 H41A . 0.8800 ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
N41' H41B . 0.8800 ?
C41' H41C . 0.9500 ?
C42' H42' . 0.9500 ?
C44' H44' . 0.9500 ?
C45' H45' . 0.9500 ?
C46' H46D . 0.9800 ?
C46' H46E . 0.9800 ?
C46' H46F . 0.9800 ?
N51 H51A . 0.8800 ?
C51 H51 . 0.9500 ?
C52 H52 . 0.9500 ?
C54 H54 . 0.9500 ?
C55 H55 . 0.9500 ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
N61 H61A . 0.8800 ?
C61 H61 . 0.9500 ?
C62 H62 . 0.9500 ?
C64 H64 . 0.9500 ?
C65 H65 . 0.9500 ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C21 H21 N5 . 0.95 2.66 3.141(3) 112.2
C25 H25 N6 . 0.95 2.58 3.079(4) 113.0
N31 H31A S4 4_636 0.88 2.67 3.359(3) 135.6
N41 H41A S2 . 0.88 2.62 3.320(3) 137.3
C46 H46C S10 1_565 0.98 2.85 3.691(5) 144.3
N41' H41B S2 2_656 0.88 2.60 3.225(14) 128.5
N41' H41B S9 . 0.88 2.88 3.676(15) 150.8
C42' H42' S5 4_646 0.95 2.98 3.83(3) 150.5
C45' H45' S1 2_646 0.95 2.86 3.370(18) 114.9
C45' H45' S2 2_656 0.95 2.92 3.394(19) 112.1
C46' H46D S3 . 0.98 2.81 3.52(2) 130.2
N51 H51A S1 . 0.88 2.78 3.464(3) 135.1
C54 H54 S8 6_566 0.95 2.97 3.885(3) 162.5
C56 H56B S7 7_667 0.98 2.90 3.793(4) 151.7
N61 H61A S8 1_565 0.88 2.62 3.419(3) 151.0
C62 H62 S5 4_646 0.95 2.93 3.831(3) 159.5
C65 H65 N8 1_565 0.95 2.68 3.608(4) 167.2

_cod_database_fobs_code 2242366
