#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:59:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558118.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_1558118
loop_
_publ_author_name
'Qiu, Ya-Ru'
'Cui, Long'
'Cai, Pei-Yu'
'Yu, Fei'
'Kurmoo, Mohamedally'
'Leong, Chanel F.'
'D'Alessandro, Deanna M'
'Zuo, Jing-Lin'
_publ_section_title
;
 Enhanced dielectricity coupled to spin-crossover in a one-dimensional
 polymer iron(ii) incorporating tetrathiafulvalene.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6229
_journal_page_last               6235
_journal_paper_doi               10.1039/d0sc02388d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C36 H34 Fe N4 O6 S6'
_chemical_formula_weight         866.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.22(2)
_cell_angle_beta                 109.72(2)
_cell_angle_gamma                111.47(2)
_cell_formula_units_Z            2
_cell_length_a                   11.360(11)
_cell_length_b                   12.085(10)
_cell_length_c                   16.842(14)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.42
_cell_volume                     1998(3)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.1317
_diffrn_reflns_av_unetI/netI     0.2683
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12227
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.2822
_refine_ls_R_factor_gt           0.1290
_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)+(0.0000P)²+3.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.3013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1890
_reflns_number_total             6358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02388d2.cif
_cod_data_source_block           350K
_cod_depositor_comments
;Adding full bibliography for 1558117--1558119.cif.

 Adding full bibliography for 1558117--1558119.cif.
;
_cod_database_code               1558118
_publcif_datablock.id            {1087d51c-676b-47c6-b0f0-2c763ec199b5}
_shelx_shelxl_version_number     2018/3
_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   0.897
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.8509(2) 0.22935(17) 0.71523(11) 0.0701(7) Uani 1 1 d . . . . .
S1 S 0.6267(4) 0.0889(3) 0.2756(2) 0.0900(14) Uani 1 1 d . U . . .
S2 S 0.7358(4) 0.3521(3) 0.3022(2) 0.0951(14) Uani 1 1 d . U . . .
S4 S 0.5609(6) 0.3380(4) 0.1013(3) 0.1287(19) Uani 1 1 d . U . . .
S3 S 0.4749(6) 0.0793(4) 0.0796(3) 0.131(2) Uani 1 1 d . U . . .
O1 O 0.9481(9) 0.3786(8) 0.8034(5) 0.072(3) Uani 1 1 d . U . . .
O2 O 0.8189(8) 0.0839(8) 0.7714(4) 0.066(2) Uani 1 1 d . U . . .
N2 N 0.7467(9) 0.1091(9) 0.6012(6) 0.051(2) Uani 1 1 d . U . . .
N1 N 0.8519(10) 0.3492(9) 0.6279(6) 0.066(3) Uani 1 1 d . U . . .
S5 S 0.2265(8) 0.0308(6) -0.0727(4) 0.216(3) Uani 1 1 d . U . . .
O3 O 0.9379(11) 0.6876(8) 0.6488(7) 0.101(3) Uani 1 1 d . U . . .
N4 N 0.0456(11) 0.2313(9) 0.7211(6) 0.069(3) Uani 1 1 d . U . . .
S6 S 0.3183(9) 0.3235(7) -0.0478(4) 0.221(3) Uani 1 1 d . U . . .
N3 N 0.6572(11) 0.2295(8) 0.7190(7) 0.064(3) Uani 1 1 d . U . . .
O6 O 0.5686(12) -0.2464(8) 0.5542(7) 0.119(4) Uani 1 1 d . U . . .
C29 C 0.4228(15) 0.2356(10) 0.7225(10) 0.067(4) Uani 1 1 d . U . . .
C15 C 0.8003(12) 0.2891(11) 0.5411(8) 0.063(4) Uani 1 1 d . U . . .
C20 C 0.7412(11) 0.1638(12) 0.5280(8) 0.062(3) Uani 1 1 d . U . . .
C8 C 0.6896(12) -0.0061(11) 0.5966(7) 0.057(3) Uani 1 1 d . U . . .
H8 H 0.637989 -0.050869 0.541944 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8812(13) 0.4608(13) 0.6435(8) 0.076(4) Uani 1 1 d . U . . .
H1 H 0.863034 0.500174 0.596790 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6898(13) 0.1623(12) 0.3778(7) 0.066(4) Uani 1 1 d . U . . .
C32 C 0.2916(15) 0.2331(12) 0.7194(9) 0.084(4) Uani 1 1 d . U . . .
C17 C 0.7450(13) 0.2889(12) 0.3921(8) 0.067(4) Uani 1 1 d . U . . .
C9 C 0.6964(13) -0.0693(11) 0.6623(9) 0.060(3) Uani 1 1 d . U . . .
C19 C 0.6895(12) 0.1040(10) 0.4477(8) 0.066(4) Uani 1 1 d . U . . .
H19 H 0.652097 0.020163 0.438702 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9381(14) 0.5296(13) 0.7241(10) 0.080(4) Uani 1 1 d . U . . .
C5 C 0.9656(16) 0.6582(17) 0.7271(11) 0.097(5) Uani 1 1 d . U . . .
C28 C 0.4413(15) 0.2324(12) 0.6493(9) 0.080(4) Uani 1 1 d . U . . .
H28 H 0.373406 0.229002 0.598235 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7613(14) -0.0261(12) 0.7494(11) 0.071(4) Uani 1 1 d . U . . .
C3 C 0.9684(15) 0.4887(13) 0.7978(10) 0.083(5) Uani 1 1 d . U . . .
C31 C 0.6363(15) 0.2288(11) 0.7889(8) 0.077(4) Uani 1 1 d . U . . .
H31 H 0.704853 0.228773 0.838421 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7999(13) 0.3486(11) 0.4732(8) 0.069(4) Uani 1 1 d . U . . .
H16 H 0.838254 0.432446 0.482908 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6209(18) -0.2014(16) 0.6272(12) 0.098(5) Uani 1 1 d . U . . .
O4 O 1.0030(14) 0.7295(9) 0.7870(7) 0.152(6) Uani 1 1 d . U . . .
O5 O 0.6126(13) -0.2705(10) 0.6853(7) 0.135(4) Uani 1 1 d . U . . .
C21 C 0.6393(15) 0.2189(12) 0.2328(9) 0.084(4) Uani 1 1 d . U . . .
C30 C 0.5157(16) 0.2282(13) 0.7956(10) 0.101(5) Uani 1 1 d . U . . .
H30 H 0.500869 0.223082 0.846731 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5609(17) 0.2341(12) 0.6507(9) 0.089(5) Uani 1 1 d . U . . .
H27 H 0.576397 0.238791 0.599797 0.107 Uiso 1 1 calc R U . . .
C11 C 0.7720(16) -0.1004(12) 0.8177(8) 0.112(6) Uani 1 1 d . U . . .
H11A H 0.846537 -0.052925 0.868948 0.169 Uiso 1 1 calc R U . . .
H11B H 0.787422 -0.168323 0.800200 0.169 Uiso 1 1 calc R U . . .
H11C H 0.688889 -0.128319 0.828408 0.169 Uiso 1 1 calc R U . . .
C36 C 0.193(2) 0.1358(16) 0.7228(10) 0.127(6) Uani 1 1 d . U . . .
H36 H 0.205189 0.063724 0.725432 0.152 Uiso 1 1 calc R U . . .
C22 C 0.5652(17) 0.2132(13) 0.1499(10) 0.103(5) Uani 1 1 d . U . . .
C6 C 0.971(2) 0.8114(16) 0.6457(12) 0.144(7) Uani 1 1 d . U . . .
H6A H 1.067723 0.857439 0.675917 0.173 Uiso 1 1 calc R U . . .
H6B H 0.921330 0.840859 0.671594 0.173 Uiso 1 1 calc R U . . .
C4 C 1.0307(17) 0.5602(12) 0.8889(7) 0.128(7) Uani 1 1 d . U . . .
H4A H 0.988033 0.512717 0.924214 0.193 Uiso 1 1 calc R U . . .
H4B H 1.016195 0.633662 0.887222 0.193 Uiso 1 1 calc R U . . .
H4C H 1.126640 0.578724 0.912249 0.193 Uiso 1 1 calc R U . . .
C35 C 0.0728(18) 0.1374(15) 0.7225(10) 0.120(5) Uani 1 1 d . U . . .
H35 H 0.006126 0.064801 0.723413 0.144 Uiso 1 1 calc R U . . .
C33 C 0.2643(18) 0.3284(15) 0.7168(10) 0.121(5) Uani 1 1 d . U . . .
H33 H 0.328528 0.400771 0.713374 0.145 Uiso 1 1 calc R U . . .
C7 C 0.932(2) 0.8221(14) 0.5563(13) 0.173(10) Uani 1 1 d . U . . .
H7A H 0.986375 0.797562 0.532518 0.259 Uiso 1 1 calc R U . . .
H7B H 0.946736 0.904352 0.550269 0.259 Uiso 1 1 calc R U . . .
H7C H 0.837649 0.771409 0.526544 0.259 Uiso 1 1 calc R U . . .
C34 C 0.1406(19) 0.3260(14) 0.7190(10) 0.116(5) Uani 1 1 d . U . . .
H34 H 0.128165 0.397853 0.718907 0.139 Uiso 1 1 calc R U . . .
C24 C 0.367(2) 0.1314(18) 0.0104(10) 0.137(6) Uani 1 1 d . U . . .
C23 C 0.409(2) 0.2505(18) 0.0224(12) 0.137(6) Uani 1 1 d . U . . .
C26 C 0.177(2) -0.0955(18) -0.0251(12) 0.215(9) Uani 1 1 d . U . . .
H26A H 0.178189 -0.162743 -0.055747 0.323 Uiso 1 1 calc R U . . .
H26B H 0.086630 -0.113895 -0.026438 0.323 Uiso 1 1 calc R U . . .
H26C H 0.238903 -0.079650 0.033141 0.323 Uiso 1 1 calc R U . . .
C13 C 0.557(2) -0.4071(15) 0.6418(12) 0.190(8) Uani 1 1 d . U . . .
H13A H 0.458327 -0.443967 0.612987 0.228 Uiso 1 1 calc R U . . .
H13B H 0.601446 -0.419391 0.604652 0.228 Uiso 1 1 calc R U . . .
C14 C 0.610(2) -0.4433(18) 0.7340(13) 0.228(9) Uani 1 1 d . U . . .
H14A H 0.587730 -0.528480 0.727850 0.341 Uiso 1 1 calc R U . . .
H14B H 0.567360 -0.422686 0.769078 0.341 Uiso 1 1 calc R U . . .
H14C H 0.706980 -0.400461 0.760306 0.341 Uiso 1 1 calc R U . . .
C25 C 0.273(3) 0.387(2) 0.0172(16) 0.293(13) Uani 1 1 d . U . . .
H25A H 0.188856 0.331563 0.019095 0.440 Uiso 1 1 calc R U . . .
H25B H 0.261631 0.457813 -0.002983 0.440 Uiso 1 1 calc R U . . .
H25C H 0.342519 0.410017 0.073466 0.440 Uiso 1 1 calc R U . . .
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'
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'
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
O2 Fe1 O1 110.1(3) . . ?
O2 Fe1 N2 85.7(4) . . ?
O1 Fe1 N2 164.1(4) . . ?
O2 Fe1 N1 165.2(4) . . ?
O1 Fe1 N1 84.5(4) . . ?
N2 Fe1 N1 79.7(4) . . ?
O2 Fe1 N4 90.2(4) . 1_655 ?
O1 Fe1 N4 89.8(4) . 1_655 ?
N2 Fe1 N4 92.3(4) . 1_655 ?
N1 Fe1 N4 92.1(4) . 1_655 ?
O2 Fe1 N3 88.0(4) . . ?
O1 Fe1 N3 87.5(3) . . ?
N2 Fe1 N3 91.1(4) . . ?
N1 Fe1 N3 90.5(4) . . ?
N4 Fe1 N3 176.1(4) 1_655 . ?
C18 S1 C21 93.1(7) . . ?
C17 S2 C21 95.2(7) . . ?
C23 S4 C22 90.7(9) . . ?
C24 S3 C22 94.2(8) . . ?
C3 O1 Fe1 132.0(9) . . ?
C10 O2 Fe1 137.5(9) . . ?
C8 N2 C20 122.1(10) . . ?
C8 N2 Fe1 123.7(8) . . ?
C20 N2 Fe1 114.2(8) . . ?
C1 N1 C15 120.3(12) . . ?
C1 N1 Fe1 127.0(9) . . ?
C15 N1 Fe1 112.4(8) . . ?
C24 S5 C26 102.1(10) . . ?
C5 O3 C6 115.5(14) . . ?
C35 N4 C34 113.8(16) . . ?
C35 N4 Fe1 123.9(11) . 1_455 ?
C34 N4 Fe1 122.3(11) . 1_455 ?
C25 S6 C23 100.9(11) . . ?
C31 N3 C27 116.7(13) . . ?
C31 N3 Fe1 121.2(11) . . ?
C27 N3 Fe1 122.1(10) . . ?
C30 C29 C28 121.0(15) . . ?
C30 C29 C32 121.4(14) . . ?
C28 C29 C32 117.2(15) . . ?
C16 C15 C20 120.1(11) . . ?
C16 C15 N1 123.4(12) . . ?
C20 C15 N1 116.3(12) . . ?
C19 C20 C15 118.3(13) . . ?
C19 C20 N2 124.9(12) . . ?
C15 C20 N2 116.7(11) . . ?
N2 C8 C9 127.3(11) . . ?
N2 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
N1 C1 C2 125.6(14) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C17 C18 C19 118.1(10) . . ?
C17 C18 S1 118.3(10) . . ?
C19 C18 S1 123.6(10) . . ?
C33 C32 C36 113.7(17) . . ?
C33 C32 C29 122.9(15) . . ?
C36 C32 C29 123.3(14) . . ?
C16 C17 C18 119.0(11) . . ?
C16 C17 S2 126.3(11) . . ?
C18 C17 S2 114.7(10) . . ?
C10 C9 C8 128.6(13) . . ?
C10 C9 C12 122.3(13) . . ?
C8 C9 C12 109.1(13) . . ?
C20 C19 C18 122.6(12) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C3 C2 C1 125.7(15) . . ?
C3 C2 C5 118.0(13) . . ?
C1 C2 C5 116.3(16) . . ?
O4 C5 O3 121.1(18) . . ?
O4 C5 C2 127.5(18) . . ?
O3 C5 C2 111.4(14) . . ?
C27 C28 C29 118.2(14) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
O2 C10 C9 117.1(13) . . ?
O2 C10 C11 117.1(14) . . ?
C9 C10 C11 125.8(13) . . ?
O1 C3 C2 123.7(14) . . ?
O1 C3 C4 108.2(14) . . ?
C2 C3 C4 128.1(14) . . ?
N3 C31 C30 124.1(14) . . ?
N3 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
C17 C16 C15 121.7(12) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O6 C12 O5 118.9(17) . . ?
O6 C12 C9 126.8(16) . . ?
O5 C12 C9 114.3(15) . . ?
C12 O5 C13 109.1(13) . . ?
C22 C21 S1 120.3(12) . . ?
C22 C21 S2 122.6(12) . . ?
S1 C21 S2 116.7(9) . . ?
C29 C30 C31 115.3(14) . . ?
C29 C30 H30 122.3 . . ?
C31 C30 H30 122.3 . . ?
N3 C27 C28 124.3(14) . . ?
N3 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C36 C32 121.9(16) . . ?
C35 C36 H36 119.1 . . ?
C32 C36 H36 119.1 . . ?
C21 C22 S3 122.1(12) . . ?
C21 C22 S4 124.5(12) . . ?
S3 C22 S4 113.2(9) . . ?
O3 C6 C7 106.0(16) . . ?
O3 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
O3 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C35 C36 124.8(18) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C32 C33 C34 122.2(17) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C34 C33 123.5(16) . . ?
N4 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C23 C24 S3 113.9(15) . . ?
C23 C24 S5 126.7(16) . . ?
S3 C24 S5 119.0(12) . . ?
C24 C23 S4 120.7(15) . . ?
C24 C23 S6 121.1(17) . . ?
S4 C23 S6 118.1(12) . . ?
S5 C26 H26A 109.5 . . ?
S5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 O5 89.9(13) . . ?
C14 C13 H13A 113.7 . . ?
O5 C13 H13A 113.7 . . ?
C14 C13 H13B 113.7 . . ?
O5 C13 H13B 113.7 . . ?
H13A C13 H13B 110.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S6 C25 H25A 109.5 . . ?
S6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 O2 1.988(9) . ?
Fe1 O1 2.000(8) . ?
Fe1 N2 2.071(8) . ?
Fe1 N1 2.086(10) . ?
Fe1 N4 2.171(11) 1_655 ?
Fe1 N3 2.223(11) . ?
S1 C18 1.703(12) . ?
S1 C21 1.721(14) . ?
S2 C17 1.699(12) . ?
S2 C21 1.709(14) . ?
S4 C23 1.71(2) . ?
S4 C22 1.740(15) . ?
S3 C24 1.704(18) . ?
S3 C22 1.719(15) . ?
O1 C3 1.276(14) . ?
O2 C10 1.229(13) . ?
N2 C8 1.291(12) . ?
N2 C20 1.405(13) . ?
N1 C1 1.264(13) . ?
N1 C15 1.439(13) . ?
S5 C24 1.725(18) . ?
S5 C26 1.74(2) . ?
O3 C5 1.336(16) . ?
O3 C6 1.409(17) . ?
N4 C35 1.281(15) . ?
N4 C34 1.264(17) . ?
S6 C25 1.64(3) . ?
S6 C23 1.771(17) . ?
N3 C31 1.276(14) . ?
N3 C27 1.313(15) . ?
O6 C12 1.184(16) . ?
C29 C30 1.354(16) . ?
C29 C28 1.321(16) . ?
C29 C32 1.463(17) . ?
C15 C16 1.363(14) . ?
C15 C20 1.391(14) . ?
C20 C19 1.344(13) . ?
C8 C9 1.355(14) . ?
C8 H8 0.9300 . ?
C1 C2 1.385(15) . ?
C1 H1 0.9300 . ?
C18 C17 1.403(15) . ?
C18 C19 1.385(14) . ?
C32 C33 1.295(16) . ?
C32 C36 1.31(2) . ?
C17 C16 1.353(14) . ?
C9 C10 1.386(16) . ?
C9 C12 1.500(19) . ?
C19 H19 0.9300 . ?
C2 C3 1.330(17) . ?
C2 C5 1.47(2) . ?
C5 O4 1.160(15) . ?
C28 C27 1.343(17) . ?
C28 H28 0.9300 . ?
C10 C11 1.475(16) . ?
C3 C4 1.537(16) . ?
C31 C30 1.410(17) . ?
C31 H31 0.9300 . ?
C16 H16 0.9300 . ?
C12 O5 1.305(15) . ?
O5 C13 1.590(18) . ?
C21 C22 1.350(17) . ?
C30 H30 0.9300 . ?
C27 H27 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C36 C35 1.37(2) . ?
C36 H36 0.9300 . ?
C6 C7 1.44(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C35 H35 0.9300 . ?
C33 C34 1.41(2) . ?
C33 H33 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 H34 0.9300 . ?
C24 C23 1.33(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 C14 1.60(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
