#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315073.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_4315073
loop_
_publ_author_name
'Chien-Hong Chen'
'Show-Jen Chiou'
'Hsuan-Yin Chen'
_publ_section_title
;
 Dinuclear [{Fe(NO)2}10-{Fe(NO)2}10] Dinitrosyl Iron Complex with
 Thiolate-CO-Bridged Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2023
_journal_page_last               2025
_journal_paper_doi               10.1021/ic902324d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H52 Fe2 K2 N6 O16 S2'
_chemical_formula_sum            'C40 H52 Fe2 K2 N6 O16 S2'
_chemical_formula_weight         1126.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.33410(10)
_cell_length_b                   15.6068(2)
_cell_length_c                   20.8326(3)
_cell_measurement_reflns_used    22883
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2676.57(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29783
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0125(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.4456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4055
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902324d_si_003_1.cif
_cod_data_source_block           8393
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4315073
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51816(4) 0.17377(2) 0.299527(16) 0.03480(14) Uani 1 1 d . . .
K1 K 0.5000 0.0000 0.5000 0.03420(19) Uani 1 2 d S . .
K2 K 1.0000 0.0000 0.0000 0.0379(2) Uani 1 2 d S . .
S1 S 0.60659(10) 0.14411(5) 0.40736(3) 0.0562(2) Uani 1 1 d . . .
O1 O 0.5980(3) 0.04397(16) 0.21407(13) 0.0892(9) Uani 1 1 d . . .
O2 O 0.1939(3) 0.23155(15) 0.26235(12) 0.0760(7) Uani 1 1 d . . .
O3 O 0.5941(2) 0.06051(11) 0.62424(8) 0.0474(4) Uani 1 1 d . . .
O4 O 0.8245(2) -0.02239(10) 0.56353(8) 0.0414(4) Uani 1 1 d . . .
O5 O 0.7042(2) -0.11283(10) 0.44495(8) 0.0413(4) Uani 1 1 d . . .
O6 O 0.86161(19) 0.02468(10) -0.13084(8) 0.0399(4) Uani 1 1 d . . .
O7 O 0.75378(19) 0.11590(9) -0.02917(8) 0.0370(4) Uani 1 1 d . . .
O8 O 0.9391(2) 0.11624(10) 0.09648(8) 0.0406(4) Uani 1 1 d . . .
N1 N 0.5746(3) 0.09944(14) 0.25169(12) 0.0521(6) Uani 1 1 d . . .
N2 N 0.3315(3) 0.21173(13) 0.28360(11) 0.0445(5) Uani 1 1 d . . .
N3 N 0.6825(2) 0.27970(11) 0.31687(9) 0.0297(4) Uani 1 1 d . . .
C1 C 0.6113(3) 0.35258(16) 0.27567(12) 0.0428(6) Uani 1 1 d . . .
H1A H 0.5880 0.3344 0.2312 0.064 Uiso 1 1 calc R . .
H1B H 0.6872 0.3992 0.2794 0.064 Uiso 1 1 calc R . .
H1C H 0.5127 0.3710 0.2899 0.064 Uiso 1 1 calc R . .
C2 C 0.8361(3) 0.25295(16) 0.29474(12) 0.0397(6) Uani 1 1 d . . .
H2A H 0.8140 0.2366 0.2498 0.060 Uiso 1 1 calc R . .
H2B H 0.8818 0.2051 0.3203 0.060 Uiso 1 1 calc R . .
H2C H 0.9117 0.2998 0.2999 0.060 Uiso 1 1 calc R . .
C3 C 0.7208(2) 0.30414(14) 0.38560(11) 0.0296(5) Uani 1 1 d . . .
C4 C 0.7880(3) 0.38292(16) 0.40452(13) 0.0421(6) Uani 1 1 d . . .
H4 H 0.8056 0.4227 0.3732 0.051 Uiso 1 1 calc R . .
C5 C 0.8291(3) 0.40305(19) 0.46968(15) 0.0547(7) Uani 1 1 d . . .
H5 H 0.8738 0.4562 0.4822 0.066 Uiso 1 1 calc R . .
C6 C 0.8033(4) 0.3436(2) 0.51559(15) 0.0598(8) Uani 1 1 d . . .
H6 H 0.8317 0.3566 0.5595 0.072 Uiso 1 1 calc R . .
C7 C 0.7362(3) 0.2654(2) 0.49749(13) 0.0520(7) Uani 1 1 d . . .
H7 H 0.7188 0.2263 0.5294 0.062 Uiso 1 1 calc R . .
C8 C 0.6931(3) 0.24314(15) 0.43173(12) 0.0383(6) Uani 1 1 d . . .
C9 C 0.7622(3) 0.06632(18) 0.64849(13) 0.0503(7) Uani 1 1 d . . .
H9A H 0.7787 0.0747 0.6952 0.060 Uiso 1 1 calc R . .
H9B H 0.8096 0.1145 0.6288 0.060 Uiso 1 1 calc R . .
C10 C 0.8403(3) -0.01558(18) 0.63213(13) 0.0501(7) Uani 1 1 d . . .
H10A H 0.9542 -0.0157 0.6511 0.060 Uiso 1 1 calc R . .
H10B H 0.7878 -0.0639 0.6495 0.060 Uiso 1 1 calc R . .
C11 C 0.8906(3) -0.10043(16) 0.54331(14) 0.0495(7) Uani 1 1 d . . .
H11A H 0.8344 -0.1490 0.5585 0.059 Uiso 1 1 calc R . .
H11B H 1.0048 -0.1046 0.5616 0.059 Uiso 1 1 calc R . .
C12 C 0.8712(3) -0.10122(17) 0.47136(14) 0.0495(7) Uani 1 1 d . . .
H12A H 0.9100 -0.0476 0.4560 0.059 Uiso 1 1 calc R . .
H12B H 0.9352 -0.1474 0.4571 0.059 Uiso 1 1 calc R . .
C13 C 0.6753(4) -0.10529(18) 0.37641(13) 0.0517(7) Uani 1 1 d . . .
H13A H 0.7447 -0.1447 0.3574 0.062 Uiso 1 1 calc R . .
H13B H 0.7000 -0.0475 0.3638 0.062 Uiso 1 1 calc R . .
C14 C 0.5019(4) -0.12527(18) 0.35242(13) 0.0553(7) Uani 1 1 d . . .
H14A H 0.4825 -0.1264 0.3053 0.066 Uiso 1 1 calc R . .
H14B H 0.4742 -0.1810 0.3682 0.066 Uiso 1 1 calc R . .
C15 C 0.7127(3) 0.07064(17) -0.13899(12) 0.0454(6) Uani 1 1 d . . .
H15A H 0.6261 0.0339 -0.1289 0.054 Uiso 1 1 calc R . .
H15B H 0.6851 0.0897 -0.1837 0.054 Uiso 1 1 calc R . .
C16 C 0.7317(3) 0.14612(16) -0.09437(12) 0.0439(6) Uani 1 1 d . . .
H16A H 0.8248 0.1799 -0.1016 0.053 Uiso 1 1 calc R . .
H16B H 0.6357 0.1821 -0.1026 0.053 Uiso 1 1 calc R . .
C17 C 0.7526(3) 0.18469(15) 0.01542(13) 0.0444(6) Uani 1 1 d . . .
H17A H 0.6491 0.2143 0.0071 0.053 Uiso 1 1 calc R . .
H17B H 0.8377 0.2253 0.0102 0.053 Uiso 1 1 calc R . .
C18 C 0.7791(3) 0.15015(17) 0.08278(13) 0.0452(6) Uani 1 1 d . . .
H18A H 0.7655 0.1954 0.1134 0.054 Uiso 1 1 calc R . .
H18B H 0.7004 0.1055 0.0869 0.054 Uiso 1 1 calc R . .
C19 C 0.9823(3) 0.08967(16) 0.16223(12) 0.0423(6) Uani 1 1 d . . .
H19A H 0.9040 0.0483 0.1731 0.051 Uiso 1 1 calc R . .
H19B H 0.9825 0.1386 0.1910 0.051 Uiso 1 1 calc R . .
C20 C 1.1467(3) 0.05044(16) 0.17038(12) 0.0420(6) Uani 1 1 d . . .
H20A H 1.2241 0.0907 0.1572 0.050 Uiso 1 1 calc R . .
H20B H 1.1818 0.0355 0.2156 0.050 Uiso 1 1 calc R . .
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'
K K 0.2009 0.2494 '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'
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'
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
N1 Fe1 N2 118.76(11) . . ?
N1 Fe1 N3 114.27(9) . . ?
N2 Fe1 N3 108.36(8) . . ?
N1 Fe1 S1 111.81(9) . . ?
N2 Fe1 S1 114.67(8) . . ?
N3 Fe1 S1 83.77(5) . . ?
O3 K1 O3 180.0 3_656 . ?
O3 K1 O5 60.26(5) 3_656 . ?
O3 K1 O5 119.74(5) . . ?
O3 K1 O5 119.74(5) 3_656 3_656 ?
O3 K1 O5 60.26(5) . 3_656 ?
O5 K1 O5 180.00(6) . 3_656 ?
O3 K1 O4 120.47(5) 3_656 . ?
O3 K1 O4 59.53(5) . . ?
O5 K1 O4 61.36(5) . . ?
O5 K1 O4 118.64(5) 3_656 . ?
O3 K1 O4 59.53(5) 3_656 3_656 ?
O3 K1 O4 120.47(5) . 3_656 ?
O5 K1 O4 118.64(5) . 3_656 ?
O5 K1 O4 61.36(5) 3_656 3_656 ?
O4 K1 O4 180.0 . 3_656 ?
O3 K1 S1 105.22(4) 3_656 3_656 ?
O3 K1 S1 74.78(4) . 3_656 ?
O5 K1 S1 92.79(3) . 3_656 ?
O5 K1 S1 87.21(3) 3_656 3_656 ?
O4 K1 S1 88.04(3) . 3_656 ?
O4 K1 S1 91.96(3) 3_656 3_656 ?
O3 K1 S1 74.78(4) 3_656 . ?
O3 K1 S1 105.22(4) . . ?
O5 K1 S1 87.21(3) . . ?
O5 K1 S1 92.79(3) 3_656 . ?
O4 K1 S1 91.96(3) . . ?
O4 K1 S1 88.04(3) 3_656 . ?
S1 K1 S1 180.0 3_656 . ?
O7 K2 O7 180.00(5) 3_755 . ?
O7 K2 O8 61.24(5) 3_755 3_755 ?
O7 K2 O8 118.76(5) . 3_755 ?
O7 K2 O8 118.76(5) 3_755 . ?
O7 K2 O8 61.24(5) . . ?
O8 K2 O8 180.00(8) 3_755 . ?
O7 K2 O6 119.08(5) 3_755 . ?
O7 K2 O6 60.92(5) . . ?
O8 K2 O6 59.24(5) 3_755 . ?
O8 K2 O6 120.76(5) . . ?
O7 K2 O6 60.92(5) 3_755 3_755 ?
O7 K2 O6 119.08(5) . 3_755 ?
O8 K2 O6 120.76(5) 3_755 3_755 ?
O8 K2 O6 59.24(5) . 3_755 ?
O6 K2 O6 180.00(7) . 3_755 ?
O7 K2 C5 74.12(6) 3_755 4_665 ?
O7 K2 C5 105.88(6) . 4_665 ?
O8 K2 C5 84.87(7) 3_755 4_665 ?
O8 K2 C5 95.13(7) . 4_665 ?
O6 K2 C5 88.81(6) . 4_665 ?
O6 K2 C5 91.19(6) 3_755 4_665 ?
O7 K2 C5 105.88(6) 3_755 2_645 ?
O7 K2 C5 74.12(6) . 2_645 ?
O8 K2 C5 95.13(7) 3_755 2_645 ?
O8 K2 C5 84.87(7) . 2_645 ?
O6 K2 C5 91.19(6) . 2_645 ?
O6 K2 C5 88.81(6) 3_755 2_645 ?
C5 K2 C5 180.0 4_665 2_645 ?
O7 K2 C6 86.24(6) 3_755 4_665 ?
O7 K2 C6 93.76(6) . 4_665 ?
O8 K2 C6 107.99(6) 3_755 4_665 ?
O8 K2 C6 72.01(6) . 4_665 ?
O6 K2 C6 100.12(6) . 4_665 ?
O6 K2 C6 79.88(6) 3_755 4_665 ?
C5 K2 C6 23.13(7) 4_665 4_665 ?
C5 K2 C6 156.87(7) 2_645 4_665 ?
O7 K2 C6 93.76(6) 3_755 2_645 ?
O7 K2 C6 86.24(6) . 2_645 ?
O8 K2 C6 72.01(6) 3_755 2_645 ?
O8 K2 C6 107.99(6) . 2_645 ?
O6 K2 C6 79.88(6) . 2_645 ?
O6 K2 C6 100.12(6) 3_755 2_645 ?
C5 K2 C6 156.87(7) 4_665 2_645 ?
C5 K2 C6 23.13(7) 2_645 2_645 ?
C6 K2 C6 180.00(8) 4_665 2_645 ?
C8 S1 Fe1 99.25(8) . . ?
C8 S1 K1 126.23(8) . . ?
Fe1 S1 K1 131.16(3) . . ?
C9 O3 C14 114.3(2) . 3_656 ?
C9 O3 K1 118.61(14) . . ?
C14 O3 K1 118.20(15) 3_656 . ?
C10 O4 C11 112.5(2) . . ?
C10 O4 K1 113.09(14) . . ?
C11 O4 K1 110.55(14) . . ?
C13 O5 C12 112.40(19) . . ?
C13 O5 K1 109.90(14) . . ?
C12 O5 K1 112.28(13) . . ?
C15 O6 C20 112.50(19) . 3_755 ?
C15 O6 K2 113.78(13) . . ?
C20 O6 K2 114.94(13) 3_755 . ?
C17 O7 C16 111.14(17) . . ?
C17 O7 K2 115.88(14) . . ?
C16 O7 K2 114.40(13) . . ?
C19 O8 C18 112.97(17) . . ?
C19 O8 K2 116.96(13) . . ?
C18 O8 K2 111.39(14) . . ?
O1 N1 Fe1 172.8(2) . . ?
O2 N2 Fe1 168.8(2) . . ?
C3 N3 C2 107.97(17) . . ?
C3 N3 C1 111.70(17) . . ?
C2 N3 C1 108.69(18) . . ?
C3 N3 Fe1 113.66(12) . . ?
C2 N3 Fe1 106.85(13) . . ?
C1 N3 Fe1 107.77(14) . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 120.9(2) . . ?
C4 C3 N3 121.7(2) . . ?
C8 C3 N3 117.37(19) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 K2 87.18(17) . 2_655 ?
C4 C5 K2 101.93(16) . 2_655 ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
K2 C5 H5 81.0 2_655 . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 K2 109.76(19) . 2_655 ?
C5 C6 K2 69.69(17) . 2_655 ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
K2 C6 H6 90.5 2_655 . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 117.2(2) . . ?
C3 C8 S1 120.51(18) . . ?
C7 C8 S1 122.26(19) . . ?
O3 C9 C10 107.8(2) . . ?
O3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 C9 108.5(2) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 108.6(2) . . ?
O4 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
O5 C12 C11 109.7(2) . . ?
O5 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O5 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O5 C13 C14 109.0(2) . . ?
O5 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O5 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O3 C14 C13 107.8(2) 3_656 . ?
O3 C14 H14A 110.1 3_656 . ?
C13 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 3_656 . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
O6 C15 C16 108.5(2) . . ?
O6 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O6 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O7 C16 C15 108.5(2) . . ?
O7 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O7 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O7 C17 C18 109.14(19) . . ?
O7 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O7 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O8 C18 C17 108.7(2) . . ?
O8 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O8 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O8 C19 C20 108.69(18) . . ?
O8 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O8 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O6 C20 C19 108.2(2) 3_755 . ?
O6 C20 H20A 110.1 3_755 . ?
C19 C20 H20A 110.1 . . ?
O6 C20 H20B 110.1 3_755 . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
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
Fe1 N1 1.645(2) . ?
Fe1 N2 1.650(2) . ?
Fe1 N3 2.1412(18) . ?
Fe1 S1 2.2995(8) . ?
K1 O3 2.7520(17) 3_656 ?
K1 O3 2.7520(17) . ?
K1 O5 2.8144(16) . ?
K1 O5 2.8145(16) 3_656 ?
K1 O4 2.8409(17) . ?
K1 O4 2.8409(17) 3_656 ?
K1 S1 3.1791(6) 3_656 ?
K1 S1 3.1791(6) . ?
K2 O7 2.7319(15) 3_755 ?
K2 O7 2.7319(15) . ?
K2 O8 2.8116(15) 3_755 ?
K2 O8 2.8116(15) . ?
K2 O6 2.8158(16) . ?
K2 O6 2.8158(16) 3_755 ?
K2 C5 3.279(3) 4_665 ?
K2 C5 3.279(3) 2_645 ?
K2 C6 3.492(3) 4_665 ?
K2 C6 3.492(3) 2_645 ?
S1 C8 1.747(3) . ?
O1 N1 1.204(3) . ?
O2 N2 1.203(3) . ?
O3 C9 1.416(3) . ?
O3 C14 1.421(3) 3_656 ?
O4 C10 1.419(3) . ?
O4 C11 1.427(3) . ?
O5 C13 1.415(3) . ?
O5 C12 1.426(3) . ?
O6 C15 1.421(3) . ?
O6 C20 1.428(3) 3_755 ?
O7 C17 1.421(3) . ?
O7 C16 1.422(3) . ?
O8 C19 1.423(3) . ?
O8 C18 1.422(3) . ?
N3 C3 1.468(3) . ?
N3 C2 1.487(3) . ?
N3 C1 1.491(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.383(3) . ?
C3 C8 1.397(3) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(4) . ?
C5 K2 3.279(3) 2_655 ?
C5 H5 0.9300 . ?
C6 C7 1.370(4) . ?
C6 K2 3.492(3) 2_655 ?
C6 H6 0.9300 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.498(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.482(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.486(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O3 1.421(3) 3_656 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.494(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.487(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.486(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O6 1.428(3) 3_755 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
