#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306529.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_4306529
loop_
_publ_author_name
'Michael J. Zdilla'
'Atul K. Verma'
'Sonny C. Lee'
_publ_contact_author_address
;
 Department of Chemistry
 University of Waterloo
 200 University Avenue West
 Waterloo, Ontario  N2L 3G1
 CANADA
;
_publ_contact_author_email       sclee@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '519-885-1211 x37501'
_publ_section_title
;
Reactivity of a Sterically Hindered Fe(II) Thiolate Dimer with Amines and
Hydrazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11382
_journal_page_last               11390
_journal_paper_doi               10.1021/ic801349y
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Chemical Synthesis, S.C. Lee Lab'
_chemical_formula_moiety
'[(Fe 3+) (C13 H12 N2 1-)2 (C24 H17 S 1-)], (C6 H6)'
_chemical_formula_structural     'Fe(N2 C13 H12)2(S C24 H17), (C6 H6)'
_chemical_formula_sum            'C56 H47 Fe N4 S'
_chemical_formula_weight         863.89
_chemical_name_common            'ortho-semidine complex (5a)'
_chemical_name_systematic
;
bis(N-methylphenyl-N'-phenyl-o-semidino)
2,4,6-triphenylbenzenethiolatoiron(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.363(2)
_cell_length_b                   19.154(4)
_cell_length_c                   21.950(4)
_cell_measurement_reflns_used    18063
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.46
_cell_volume                     4408.3(17)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        'DENZO-SMN, Platon, Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'CIFTAB, Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18063
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+4.2608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                6184
_reflns_number_total             7776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801349y_si_002_6.cif
_cod_data_source_block           5a
_cod_original_cell_volume        4408.3(15)
_cod_database_code               4306529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.31396(4) 0.12223(2) 0.38717(2) 0.02966(14) Uani 1 1 d . . .
N1 N 0.4231(2) 0.18582(12) 0.44963(12) 0.0315(5) Uani 1 1 d . . .
N2 N 0.2100(2) 0.05440(13) 0.32728(12) 0.0324(5) Uani 1 1 d . . .
N3 N 0.4711(2) 0.07191(12) 0.40847(12) 0.0315(5) Uani 1 1 d . . .
N4 N 0.1853(2) 0.11353(12) 0.42353(12) 0.0317(5) Uani 1 1 d . . .
S1 S 0.24992(7) 0.19606(4) 0.29960(4) 0.0366(2) Uani 1 1 d . . .
C1S C 0.8360(5) 0.0924(3) 0.0298(3) 0.0928(16) Uani 1 1 d D . .
H1SA H 0.8153 0.0792 -0.0149 0.111 Uiso 1 1 calc R . .
C2S C 0.9524(6) 0.1024(4) 0.0690(3) 0.117(2) Uani 1 1 d D . .
H2SA H 1.0198 0.0927 0.0547 0.140 Uiso 1 1 calc R . .
C3S C 0.7433(6) 0.1010(3) 0.0537(3) 0.0955(17) Uani 1 1 d D . .
H3SA H 0.6570 0.0923 0.0257 0.115 Uiso 1 1 calc R . .
C4S C 0.8877(6) 0.1396(3) 0.1612(3) 0.0952(17) Uani 1 1 d D . .
H4SA H 0.9044 0.1572 0.2042 0.114 Uiso 1 1 calc R . .
C5S C 0.9808(7) 0.1289(3) 0.1357(4) 0.118(2) Uani 1 1 d D . .
H5SA H 1.0669 0.1393 0.1628 0.142 Uiso 1 1 calc R . .
C6S C 0.7719(8) 0.1221(4) 0.1179(4) 0.133(3) Uani 1 1 d D . .
H6SA H 0.7035 0.1245 0.1326 0.159 Uiso 1 1 calc R . .
C11 C 0.3318(3) 0.27709(15) 0.31772(14) 0.0327(7) Uani 1 1 d . . .
C12 C 0.2699(3) 0.33783(16) 0.32783(15) 0.0351(7) Uani 1 1 d . . .
C13 C 0.3374(3) 0.40031(16) 0.34649(15) 0.0359(7) Uani 1 1 d . . .
H13A H 0.2941 0.4408 0.3520 0.043 Uiso 1 1 calc R . .
C14 C 0.4664(3) 0.40536(16) 0.35738(14) 0.0335(7) Uani 1 1 d . . .
C15 C 0.5246(3) 0.34629(15) 0.34523(14) 0.0329(7) Uani 1 1 d . . .
H15A H 0.6119 0.3489 0.3513 0.039 Uiso 1 1 calc R . .
C16 C 0.4603(3) 0.28313(15) 0.32451(14) 0.0314(6) Uani 1 1 d . . .
C21 C 0.5483(3) 0.17030(16) 0.47314(14) 0.0332(7) Uani 1 1 d . . .
C22 C 0.5760(3) 0.10464(16) 0.45081(14) 0.0324(7) Uani 1 1 d . . .
C23 C 0.7036(3) 0.07919(18) 0.47593(16) 0.0400(7) Uani 1 1 d . . .
H26A H 0.7227 0.0349 0.4626 0.048 Uiso 1 1 calc R . .
C24 C 0.7986(3) 0.11943(19) 0.51963(17) 0.0471(9) Uani 1 1 d . . .
H24A H 0.8838 0.1025 0.5366 0.057 Uiso 1 1 calc R . .
C25 C 0.7720(3) 0.1855(2) 0.53985(18) 0.0482(9) Uani 1 1 d . . .
H25A H 0.8399 0.2127 0.5694 0.058 Uiso 1 1 calc R . .
C26 C 0.6502(3) 0.21099(18) 0.51764(16) 0.0409(8) Uani 1 1 d . . .
H26B H 0.6337 0.2555 0.5318 0.049 Uiso 1 1 calc R . .
C27 C 0.3868(3) 0.25201(15) 0.47068(16) 0.0374(7) Uani 1 1 d . . .
H27A H 0.4087 0.2509 0.5184 0.056 Uiso 1 1 calc R . .
H27B H 0.2947 0.2591 0.4477 0.056 Uiso 1 1 calc R . .
H27C H 0.4325 0.2904 0.4600 0.056 Uiso 1 1 calc R . .
C31 C 0.1066(3) 0.03275(15) 0.33797(15) 0.0340(7) Uani 1 1 d . . .
C32 C 0.0944(3) 0.06530(15) 0.39358(15) 0.0317(6) Uani 1 1 d . . .
C33 C -0.0067(3) 0.04457(16) 0.41289(16) 0.0382(7) Uani 1 1 d . . .
H33A H -0.0153 0.0649 0.4504 0.046 Uiso 1 1 calc R . .
C34 C -0.0910(3) -0.00505(17) 0.37661(18) 0.0443(8) Uani 1 1 d . . .
H34A H -0.1583 -0.0191 0.3895 0.053 Uiso 1 1 calc R . .
C35 C -0.0806(3) -0.03577(18) 0.32068(19) 0.0480(8) Uani 1 1 d . . .
H35A H -0.1413 -0.0698 0.2962 0.058 Uiso 1 1 calc R . .
C36 C 0.0154(3) -0.01743(17) 0.30100(17) 0.0410(7) Uani 1 1 d . . .
H36A H 0.0211 -0.0381 0.2629 0.049 Uiso 1 1 calc R . .
C37 C 0.2266(3) 0.02899(17) 0.26833(15) 0.0383(7) Uani 1 1 d . . .
H37A H 0.2408 -0.0216 0.2718 0.057 Uiso 1 1 calc R . .
H37B H 0.3003 0.0521 0.2644 0.057 Uiso 1 1 calc R . .
H37C H 0.1499 0.0394 0.2292 0.057 Uiso 1 1 calc R . .
C41 C 0.4840(3) 0.00583(15) 0.38155(15) 0.0324(6) Uani 1 1 d . . .
C42 C 0.4243(3) -0.05270(16) 0.39374(15) 0.0365(7) Uani 1 1 d . . .
H42A H 0.3831 -0.0501 0.4240 0.044 Uiso 1 1 calc R . .
C43 C 0.4250(3) -0.11509(17) 0.36145(17) 0.0439(8) Uani 1 1 d . . .
H43A H 0.3833 -0.1550 0.3693 0.053 Uiso 1 1 calc R . .
C44 C 0.4864(3) -0.11934(18) 0.31776(17) 0.0454(8) Uani 1 1 d . . .
H44A H 0.4857 -0.1618 0.2953 0.054 Uiso 1 1 calc R . .
C45 C 0.5483(3) -0.06170(18) 0.30719(16) 0.0415(8) Uani 1 1 d . . .
H45A H 0.5918 -0.0649 0.2780 0.050 Uiso 1 1 calc R . .
C46 C 0.5478(3) 0.00091(17) 0.33869(15) 0.0370(7) Uani 1 1 d . . .
H46A H 0.5908 0.0404 0.3311 0.044 Uiso 1 1 calc R . .
C51 C 0.1667(3) 0.15420(15) 0.47367(15) 0.0319(6) Uani 1 1 d . . .
C52 C 0.2370(3) 0.14228(17) 0.54022(16) 0.0388(7) Uani 1 1 d . . .
H52A H 0.3008 0.1071 0.5534 0.047 Uiso 1 1 calc R . .
C53 C 0.2142(3) 0.18171(18) 0.58750(17) 0.0468(8) Uani 1 1 d . . .
H53A H 0.2619 0.1731 0.6330 0.056 Uiso 1 1 calc R . .
C54 C 0.1224(3) 0.23347(19) 0.56867(18) 0.0487(9) Uani 1 1 d . . .
H54A H 0.1066 0.2601 0.6012 0.058 Uiso 1 1 calc R . .
C55 C 0.0536(3) 0.24640(18) 0.50253(18) 0.0470(8) Uani 1 1 d . . .
H55A H -0.0093 0.2821 0.4896 0.056 Uiso 1 1 calc R . .
C56 C 0.0759(3) 0.20763(17) 0.45501(17) 0.0392(7) Uani 1 1 d . . .
H56A H 0.0295 0.2173 0.4096 0.047 Uiso 1 1 calc R . .
C121 C 0.1326(3) 0.33856(17) 0.32046(18) 0.0435(8) Uani 1 1 d . . .
C122 C 0.1002(4) 0.3712(2) 0.3681(2) 0.0597(11) Uani 1 1 d . . .
H12E H 0.1647 0.3914 0.4058 0.072 Uiso 1 1 calc R . .
C123 C -0.0283(5) 0.3744(3) 0.3609(3) 0.0777(15) Uani 1 1 d . . .
H12D H -0.0503 0.3969 0.3936 0.093 Uiso 1 1 calc R . .
C124 C -0.1213(4) 0.3454(3) 0.3071(3) 0.0862(18) Uani 1 1 d . . .
H12B H -0.2077 0.3472 0.3028 0.103 Uiso 1 1 calc R . .
C125 C -0.0904(4) 0.3134(2) 0.2589(3) 0.0760(15) Uani 1 1 d . . .
H12A H -0.1556 0.2934 0.2214 0.091 Uiso 1 1 calc R . .
C126 C 0.0361(3) 0.31049(18) 0.2650(2) 0.0550(10) Uani 1 1 d . . .
H12C H 0.0567 0.2893 0.2313 0.066 Uiso 1 1 calc R . .
C141 C 0.5397(3) 0.47155(16) 0.37995(15) 0.0367(7) Uani 1 1 d . . .
C142 C 0.5159(3) 0.51492(17) 0.42425(17) 0.0462(8) Uani 1 1 d . . .
H14E H 0.4488 0.5038 0.4383 0.055 Uiso 1 1 calc R . .
C143 C 0.5888(4) 0.57480(19) 0.44870(19) 0.0552(10) Uani 1 1 d . . .
H14D H 0.5717 0.6035 0.4796 0.066 Uiso 1 1 calc R . .
C144 C 0.6848(4) 0.5925(2) 0.42857(19) 0.0555(10) Uani 1 1 d . . .
H14B H 0.7349 0.6330 0.4456 0.067 Uiso 1 1 calc R . .
C145 C 0.7079(4) 0.5506(2) 0.38309(19) 0.0538(9) Uani 1 1 d . . .
H14C H 0.7732 0.5630 0.3681 0.065 Uiso 1 1 calc R . .
C146 C 0.6370(3) 0.49076(18) 0.35918(17) 0.0430(8) Uani 1 1 d . . .
H14A H 0.6546 0.4623 0.3282 0.052 Uiso 1 1 calc R . .
C161 C 0.5346(3) 0.22650(15) 0.30840(15) 0.0340(7) Uani 1 1 d . . .
C162 C 0.6587(3) 0.21186(16) 0.35167(16) 0.0369(7) Uani 1 1 d . . .
H16E H 0.6918 0.2334 0.3939 0.044 Uiso 1 1 calc R . .
C163 C 0.7348(3) 0.16622(18) 0.33392(19) 0.0474(8) Uani 1 1 d . . .
H16C H 0.8190 0.1564 0.3642 0.057 Uiso 1 1 calc R . .
C164 C 0.6888(4) 0.13494(18) 0.2724(2) 0.0508(9) Uani 1 1 d . . .
H16B H 0.7416 0.1043 0.2601 0.061 Uiso 1 1 calc R . .
C165 C 0.5658(4) 0.14843(18) 0.22909(19) 0.0499(9) Uani 1 1 d . . .
H16A H 0.5335 0.1269 0.1869 0.060 Uiso 1 1 calc R . .
C166 C 0.4883(3) 0.19375(17) 0.24711(16) 0.0405(7) Uani 1 1 d . . .
H16D H 0.4033 0.2023 0.2172 0.049 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 176.88(10) . . ?
N1 Fe1 N3 81.87(10) . . ?
N2 Fe1 N3 95.56(10) . . ?
N1 Fe1 N4 98.38(10) . . ?
N2 Fe1 N4 81.87(10) . . ?
N3 Fe1 N4 129.73(10) . . ?
N1 Fe1 S1 96.84(8) . . ?
N2 Fe1 S1 85.94(8) . . ?
N3 Fe1 S1 118.90(8) . . ?
N4 Fe1 S1 111.02(8) . . ?
C21 N1 C27 117.1(2) . . ?
C21 N1 Fe1 115.8(2) . . ?
C27 N1 Fe1 126.86(19) . . ?
C31 N2 C37 118.0(2) . . ?
C31 N2 Fe1 116.1(2) . . ?
C37 N2 Fe1 125.60(19) . . ?
C22 N3 C41 119.5(2) . . ?
C22 N3 Fe1 115.18(19) . . ?
C41 N3 Fe1 125.29(19) . . ?
C32 N4 C51 115.8(2) . . ?
C32 N4 Fe1 114.68(19) . . ?
C51 N4 Fe1 129.32(19) . . ?
C11 S1 Fe1 112.71(10) . . ?
C2S C1S C3S 118.5(6) . . ?
C1S C2S C5S 119.6(6) . . ?
C1S C3S C6S 121.3(6) . . ?
C6S C4S C5S 111.8(6) . . ?
C4S C5S C2S 123.1(6) . . ?
C4S C6S C3S 125.4(6) . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 S1 121.8(2) . . ?
C12 C11 S1 120.2(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C121 117.0(3) . . ?
C11 C12 C121 123.1(3) . . ?
C14 C13 C12 122.2(3) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C141 120.7(3) . . ?
C13 C14 C141 122.0(3) . . ?
C14 C15 C16 122.8(3) . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 C161 115.7(2) . . ?
C11 C16 C161 124.6(3) . . ?
N1 C21 C26 127.0(3) . . ?
N1 C21 C22 113.8(3) . . ?
C26 C21 C22 119.2(3) . . ?
N3 C22 C23 127.2(3) . . ?
N3 C22 C21 113.1(2) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C25 121.2(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C21 119.5(3) . . ?
N2 C31 C36 127.1(3) . . ?
N2 C31 C32 113.2(3) . . ?
C36 C31 C32 119.7(3) . . ?
N4 C32 C31 114.0(2) . . ?
N4 C32 C33 126.7(3) . . ?
C31 C32 C33 119.3(3) . . ?
C34 C33 C32 119.0(3) . . ?
C33 C34 C35 121.6(3) . . ?
C36 C35 C34 121.0(3) . . ?
C35 C36 C31 119.4(3) . . ?
C42 C41 C46 119.7(3) . . ?
C42 C41 N3 120.0(3) . . ?
C46 C41 N3 120.1(3) . . ?
C41 C42 C43 119.7(3) . . ?
C44 C43 C42 120.4(3) . . ?
C45 C44 C43 119.7(3) . . ?
C44 C45 C46 120.7(3) . . ?
C45 C46 C41 119.9(3) . . ?
C52 C51 C56 119.3(3) . . ?
C52 C51 N4 121.7(3) . . ?
C56 C51 N4 119.0(3) . . ?
C53 C52 C51 120.1(3) . . ?
C54 C53 C52 120.3(3) . . ?
C55 C54 C53 120.0(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 120.1(3) . . ?
C122 C121 C126 119.0(3) . . ?
C122 C121 C12 119.3(3) . . ?
C126 C121 C12 121.6(3) . . ?
C121 C122 C123 120.0(5) . . ?
C124 C123 C122 120.3(5) . . ?
C123 C124 C125 120.2(4) . . ?
C124 C125 C126 120.2(5) . . ?
C125 C126 C121 120.3(4) . . ?
C142 C141 C146 117.7(3) . . ?
C142 C141 C14 120.6(3) . . ?
C146 C141 C14 121.7(3) . . ?
C141 C142 C143 121.1(3) . . ?
C144 C143 C142 120.6(3) . . ?
C143 C144 C145 119.1(3) . . ?
C144 C145 C146 120.7(3) . . ?
C145 C146 C141 120.9(3) . . ?
C166 C161 C162 118.3(3) . . ?
C166 C161 C16 121.2(3) . . ?
C162 C161 C16 120.0(3) . . ?
C163 C162 C161 120.9(3) . . ?
C164 C163 C162 120.4(3) . . ?
C165 C164 C163 119.6(3) . . ?
C164 C165 C166 120.2(3) . . ?
C161 C166 C165 120.6(3) . . ?
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 1.895(2) . ?
Fe1 N2 1.901(2) . ?
Fe1 N3 1.922(2) . ?
Fe1 N4 1.924(2) . ?
Fe1 S1 2.2684(10) . ?
N1 C21 1.346(4) . ?
N1 C27 1.463(4) . ?
N2 C31 1.349(4) . ?
N2 C37 1.461(4) . ?
N3 C22 1.350(4) . ?
N3 C41 1.428(4) . ?
N4 C32 1.352(4) . ?
N4 C51 1.429(4) . ?
S1 C11 1.774(3) . ?
C1S C2S 1.285(8) . ?
C1S C3S 1.356(7) . ?
C2S C5S 1.463(9) . ?
C3S C6S 1.380(8) . ?
C4S C6S 1.335(9) . ?
C4S C5S 1.389(9) . ?
C11 C16 1.414(4) . ?
C11 C12 1.421(4) . ?
C12 C13 1.395(4) . ?
C12 C121 1.505(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.387(4) . ?
C14 C141 1.492(4) . ?
C15 C16 1.396(4) . ?
C16 C161 1.498(4) . ?
C21 C26 1.425(4) . ?
C21 C22 1.428(4) . ?
C22 C23 1.424(4) . ?
C23 C24 1.371(5) . ?
C24 C25 1.412(5) . ?
C25 C26 1.368(5) . ?
C31 C36 1.417(4) . ?
C31 C32 1.425(4) . ?
C32 C33 1.425(4) . ?
C33 C34 1.367(4) . ?
C34 C35 1.407(5) . ?
C35 C36 1.365(5) . ?
C41 C42 1.389(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.391(5) . ?
C43 C44 1.389(5) . ?
C44 C45 1.376(5) . ?
C45 C46 1.385(5) . ?
C51 C52 1.387(4) . ?
C51 C56 1.398(4) . ?
C52 C53 1.386(5) . ?
C53 C54 1.382(5) . ?
C54 C55 1.380(5) . ?
C55 C56 1.381(5) . ?
C121 C122 1.385(5) . ?
C121 C126 1.395(5) . ?
C122 C123 1.408(6) . ?
C123 C124 1.363(8) . ?
C124 C125 1.380(8) . ?
C125 C126 1.392(5) . ?
C141 C142 1.382(4) . ?
C141 C146 1.398(4) . ?
C142 C143 1.396(5) . ?
C143 C144 1.368(5) . ?
C144 C145 1.383(5) . ?
C145 C146 1.383(5) . ?
C161 C166 1.391(4) . ?
C161 C162 1.392(4) . ?
C162 C163 1.387(4) . ?
C163 C164 1.383(5) . ?
C164 C165 1.378(5) . ?
C165 C166 1.397(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C21 39(2) . . . . ?
N3 Fe1 N1 C21 4.8(2) . . . . ?
N4 Fe1 N1 C21 133.9(2) . . . . ?
S1 Fe1 N1 C21 -113.6(2) . . . . ?
N2 Fe1 N1 C27 -145.7(18) . . . . ?
N3 Fe1 N1 C27 179.6(3) . . . . ?
N4 Fe1 N1 C27 -51.2(2) . . . . ?
S1 Fe1 N1 C27 61.3(2) . . . . ?
N1 Fe1 N2 C31 93.6(19) . . . . ?
N3 Fe1 N2 C31 128.0(2) . . . . ?
N4 Fe1 N2 C31 -1.4(2) . . . . ?
S1 Fe1 N2 C31 -113.3(2) . . . . ?
N1 Fe1 N2 C37 -92.1(19) . . . . ?
N3 Fe1 N2 C37 -57.6(2) . . . . ?
N4 Fe1 N2 C37 173.0(2) . . . . ?
S1 Fe1 N2 C37 61.0(2) . . . . ?
N1 Fe1 N3 C22 -3.5(2) . . . . ?
N2 Fe1 N3 C22 178.3(2) . . . . ?
N4 Fe1 N3 C22 -97.7(2) . . . . ?
S1 Fe1 N3 C22 89.9(2) . . . . ?
N1 Fe1 N3 C41 178.8(2) . . . . ?
N2 Fe1 N3 C41 0.6(2) . . . . ?
N4 Fe1 N3 C41 84.6(3) . . . . ?
S1 Fe1 N3 C41 -87.9(2) . . . . ?
N1 Fe1 N4 C32 -174.1(2) . . . . ?
N2 Fe1 N4 C32 2.7(2) . . . . ?
N3 Fe1 N4 C32 -87.8(2) . . . . ?
S1 Fe1 N4 C32 85.2(2) . . . . ?
N1 Fe1 N4 C51 11.4(3) . . . . ?
N2 Fe1 N4 C51 -171.7(3) . . . . ?
N3 Fe1 N4 C51 97.8(3) . . . . ?
S1 Fe1 N4 C51 -89.3(2) . . . . ?
N1 Fe1 S1 C11 5.92(13) . . . . ?
N2 Fe1 S1 C11 -172.66(13) . . . . ?
N3 Fe1 S1 C11 -78.54(14) . . . . ?
N4 Fe1 S1 C11 107.65(13) . . . . ?
C3S C1S C2S C5S -5.7(7) . . . . ?
C2S C1S C3S C6S 2.0(7) . . . . ?
C6S C4S C5S C2S 0.7(9) . . . . ?
C1S C2S C5S C4S 4.6(9) . . . . ?
C5S C4S C6S C3S -4.7(11) . . . . ?
C1S C3S C6S C4S 3.7(11) . . . . ?
Fe1 S1 C11 C16 73.5(3) . . . . ?
Fe1 S1 C11 C12 -104.6(2) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
S1 C11 C12 C13 175.6(2) . . . . ?
C16 C11 C12 C121 178.5(3) . . . . ?
S1 C11 C12 C121 -3.3(4) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C121 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 3.6(4) . . . . ?
C12 C13 C14 C141 -177.5(3) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C141 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C11 -2.5(4) . . . . ?
C14 C15 C16 C161 175.2(3) . . . . ?
C12 C11 C16 C15 4.5(4) . . . . ?
S1 C11 C16 C15 -173.6(2) . . . . ?
C12 C11 C16 C161 -173.0(3) . . . . ?
S1 C11 C16 C161 8.9(4) . . . . ?
C27 N1 C21 C26 1.2(4) . . . . ?
Fe1 N1 C21 C26 176.6(2) . . . . ?
C27 N1 C21 C22 179.5(2) . . . . ?
Fe1 N1 C21 C22 -5.1(3) . . . . ?
C41 N3 C22 C23 -3.4(5) . . . . ?
Fe1 N3 C22 C23 178.7(2) . . . . ?
C41 N3 C22 C21 179.6(2) . . . . ?
Fe1 N3 C22 C21 1.7(3) . . . . ?
N1 C21 C22 N3 2.2(4) . . . . ?
C26 C21 C22 N3 -179.4(3) . . . . ?
N1 C21 C22 C23 -175.1(3) . . . . ?
C26 C21 C22 C23 3.3(4) . . . . ?
N3 C22 C23 C24 -179.0(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
N1 C21 C26 C25 176.0(3) . . . . ?
C22 C21 C26 C25 -2.1(5) . . . . ?
C37 N2 C31 C36 5.8(5) . . . . ?
Fe1 N2 C31 C36 -179.4(3) . . . . ?
C37 N2 C31 C32 -175.0(3) . . . . ?
Fe1 N2 C31 C32 -0.2(3) . . . . ?
C51 N4 C32 C31 171.7(2) . . . . ?
Fe1 N4 C32 C31 -3.6(3) . . . . ?
C51 N4 C32 C33 -9.4(4) . . . . ?
Fe1 N4 C32 C33 175.4(2) . . . . ?
N2 C31 C32 N4 2.5(4) . . . . ?
C36 C31 C32 N4 -178.3(3) . . . . ?
N2 C31 C32 C33 -176.6(3) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
N4 C32 C33 C34 179.7(3) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
N2 C31 C36 C35 176.8(3) . . . . ?
C32 C31 C36 C35 -2.4(5) . . . . ?
C22 N3 C41 C42 118.8(3) . . . . ?
Fe1 N3 C41 C42 -63.6(3) . . . . ?
C22 N3 C41 C46 -66.4(4) . . . . ?
Fe1 N3 C41 C46 111.2(3) . . . . ?
C46 C41 C42 C43 -2.1(4) . . . . ?
N3 C41 C42 C43 172.7(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 C45 1.7(4) . . . . ?
N3 C41 C46 C45 -173.1(3) . . . . ?
C32 N4 C51 C52 104.6(3) . . . . ?
Fe1 N4 C51 C52 -81.0(3) . . . . ?
C32 N4 C51 C56 -75.9(3) . . . . ?
Fe1 N4 C51 C56 98.6(3) . . . . ?
C56 C51 C52 C53 2.0(5) . . . . ?
N4 C51 C52 C53 -178.5(3) . . . . ?
C51 C52 C53 C54 -0.6(5) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C54 C55 C56 C51 1.2(5) . . . . ?
C52 C51 C56 C55 -2.2(5) . . . . ?
N4 C51 C56 C55 178.2(3) . . . . ?
C13 C12 C121 C122 -44.5(4) . . . . ?
C11 C12 C121 C122 134.5(3) . . . . ?
C13 C12 C121 C126 132.0(3) . . . . ?
C11 C12 C121 C126 -49.0(5) . . . . ?
C126 C121 C122 C123 1.3(5) . . . . ?
C12 C121 C122 C123 177.9(3) . . . . ?
C121 C122 C123 C124 0.1(6) . . . . ?
C122 C123 C124 C125 -0.8(7) . . . . ?
C123 C124 C125 C126 0.2(7) . . . . ?
C124 C125 C126 C121 1.2(6) . . . . ?
C122 C121 C126 C125 -2.0(5) . . . . ?
C12 C121 C126 C125 -178.4(3) . . . . ?
C15 C14 C141 C142 -144.5(3) . . . . ?
C13 C14 C141 C142 36.7(4) . . . . ?
C15 C14 C141 C146 33.3(4) . . . . ?
C13 C14 C141 C146 -145.6(3) . . . . ?
C146 C141 C142 C143 -1.7(5) . . . . ?
C14 C141 C142 C143 176.2(3) . . . . ?
C141 C142 C143 C144 0.9(6) . . . . ?
C142 C143 C144 C145 0.6(6) . . . . ?
C143 C144 C145 C146 -1.3(6) . . . . ?
C144 C145 C146 C141 0.5(6) . . . . ?
C142 C141 C146 C145 1.0(5) . . . . ?
C14 C141 C146 C145 -176.9(3) . . . . ?
C15 C16 C161 C166 -124.5(3) . . . . ?
C11 C16 C161 C166 53.1(4) . . . . ?
C15 C16 C161 C162 47.3(4) . . . . ?
C11 C16 C161 C162 -135.1(3) . . . . ?
C166 C161 C162 C163 0.5(5) . . . . ?
C16 C161 C162 C163 -171.5(3) . . . . ?
C161 C162 C163 C164 0.7(5) . . . . ?
C162 C163 C164 C165 -1.1(5) . . . . ?
C163 C164 C165 C166 0.4(5) . . . . ?
C162 C161 C166 C165 -1.3(5) . . . . ?
C16 C161 C166 C165 170.6(3) . . . . ?
C164 C165 C166 C161 0.9(5) . . . . ?
