#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317148.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_4317148
loop_
_publ_author_name
'Sara S. Rocks'
'William W. Brennessel'
'Timothy E. Machonkin'
'Patrick L. Holland'
_publ_section_title
;
 Solution and Structural Characterization of Iron(II) Complexes with
 Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding
 Modes in Hydroquinone Dioxygenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10914
_journal_page_last               10929
_journal_paper_doi               10.1021/ic101377u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H36 Cl2 Fe N3 O, C F3 O3 S'
_chemical_formula_sum            'C37 H36 Cl2 F3 Fe N3 O4 S'
_chemical_formula_weight         802.50
_chemical_name_common            holssr13
_chemical_name_systematic
;
 ?
;
_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                 101.686(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.686(4)
_cell_length_b                   16.131(4)
_cell_length_c                   15.192(4)
_cell_measurement_reflns_used    4087
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.17
_cell_volume                     3524.4(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.2090
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36342
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0514
_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)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3155
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101377u_si_002_1.cif
_cod_data_source_block           2A
_cod_original_cell_volume        3524.5(16)
_cod_database_code               4317148
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 0.19477(6) 0.52249(5) 0.22375(5) 0.0257(2) Uani 1 1 d . . .
Cl1 Cl 0.13318(10) 0.50721(8) 0.01528(9) 0.0320(4) Uani 1 1 d . . .
Cl2 Cl 0.39820(12) 0.72274(10) 0.16194(10) 0.0480(5) Uani 1 1 d . . .
N1 N 0.1802(3) 0.3960(3) 0.2078(3) 0.0270(11) Uani 1 1 d . . .
N2 N 0.2120(3) 0.5046(3) 0.3652(3) 0.0251(11) Uani 1 1 d . . .
N3 N 0.0553(3) 0.5516(3) 0.2098(3) 0.0262(11) Uani 1 1 d . . .
C1 C 0.1058(4) 0.3592(3) 0.2473(4) 0.0282(14) Uani 1 1 d . . .
H1 H 0.0991 0.2993 0.2300 0.034 Uiso 1 1 calc R . .
C2 C 0.1366(4) 0.3654(3) 0.3499(3) 0.0281(14) Uani 1 1 d . . .
H2A H 0.0955 0.3299 0.3781 0.034 Uiso 1 1 calc R . .
H2B H 0.2006 0.3434 0.3677 0.034 Uiso 1 1 calc R . .
C3 C 0.1345(4) 0.4530(3) 0.3862(4) 0.0264(13) Uani 1 1 d . . .
H3 H 0.1443 0.4487 0.4532 0.032 Uiso 1 1 calc R . .
C4 C 0.0404(4) 0.4919(3) 0.3536(3) 0.0284(14) Uani 1 1 d . . .
H4A H 0.0436 0.5506 0.3732 0.034 Uiso 1 1 calc R . .
H4B H -0.0051 0.4636 0.3832 0.034 Uiso 1 1 calc R . .
C5 C 0.0043(4) 0.4892(3) 0.2525(3) 0.0268(13) Uani 1 1 d . . .
H5 H -0.0631 0.5047 0.2399 0.032 Uiso 1 1 calc R . .
C6 C 0.0136(4) 0.4024(3) 0.2142(4) 0.0265(13) Uani 1 1 d . . .
H6A H -0.0364 0.3671 0.2288 0.032 Uiso 1 1 calc R . .
H6B H 0.0031 0.4067 0.1479 0.032 Uiso 1 1 calc R . .
C7 C 0.2275(4) 0.3495(3) 0.1670(4) 0.0279(14) Uani 1 1 d . . .
H7 H 0.2083 0.2938 0.1544 0.034 Uiso 1 1 calc R . .
C8 C 0.3101(4) 0.3794(3) 0.1391(4) 0.0256(13) Uani 1 1 d . . .
C9 C 0.3684(4) 0.4328(3) 0.1940(4) 0.0303(14) Uani 1 1 d . . .
H9 H 0.3541 0.4482 0.2501 0.036 Uiso 1 1 calc R . .
C10 C 0.4468(4) 0.4648(4) 0.1704(4) 0.0383(16) Uani 1 1 d . . .
H10 H 0.4851 0.5034 0.2082 0.046 Uiso 1 1 calc R . .
C11 C 0.4685(4) 0.4394(4) 0.0904(4) 0.0393(16) Uani 1 1 d . . .
H11 H 0.5234 0.4595 0.0736 0.047 Uiso 1 1 calc R . .
C12 C 0.4117(4) 0.3857(4) 0.0349(4) 0.0361(15) Uani 1 1 d . . .
H12 H 0.4279 0.3699 -0.0202 0.043 Uiso 1 1 calc R . .
C13 C 0.3319(4) 0.3538(3) 0.0560(4) 0.0321(15) Uani 1 1 d . . .
C14 C 0.2690(4) 0.2981(4) -0.0056(4) 0.0401(16) Uani 1 1 d . . .
H14A H 0.3008 0.2776 -0.0521 0.060 Uiso 1 1 calc R . .
H14B H 0.2130 0.3286 -0.0338 0.060 Uiso 1 1 calc R . .
H14C H 0.2516 0.2510 0.0284 0.060 Uiso 1 1 calc R . .
C15 C 0.2720(4) 0.5267(3) 0.4329(4) 0.0248(13) Uani 1 1 d . . .
H15 H 0.2581 0.5116 0.4891 0.030 Uiso 1 1 calc R . .
C16 C 0.3584(4) 0.5712(3) 0.4389(4) 0.0269(13) Uani 1 1 d . . .
C17 C 0.3918(4) 0.5986(3) 0.3626(4) 0.0282(14) Uani 1 1 d . . .
H17 H 0.3533 0.5930 0.3046 0.034 Uiso 1 1 calc R . .
C18 C 0.4772(4) 0.6325(4) 0.3708(4) 0.0331(15) Uani 1 1 d . . .
H18 H 0.4981 0.6497 0.3185 0.040 Uiso 1 1 calc R . .
C19 C 0.5344(4) 0.6427(4) 0.4542(4) 0.0370(15) Uani 1 1 d . . .
H19 H 0.5950 0.6653 0.4596 0.044 Uiso 1 1 calc R . .
C20 C 0.5019(4) 0.6193(3) 0.5296(4) 0.0310(14) Uani 1 1 d . . .
H20 H 0.5408 0.6270 0.5871 0.037 Uiso 1 1 calc R . .
C21 C 0.4157(4) 0.5855(3) 0.5241(4) 0.0270(14) Uani 1 1 d . . .
C22 C 0.3853(4) 0.5622(4) 0.6093(4) 0.0351(15) Uani 1 1 d . . .
H22A H 0.4308 0.5826 0.6610 0.053 Uiso 1 1 calc R . .
H22B H 0.3808 0.5017 0.6129 0.053 Uiso 1 1 calc R . .
H22C H 0.3244 0.5869 0.6097 0.053 Uiso 1 1 calc R . .
C23 C 0.0072(4) 0.6103(3) 0.1688(3) 0.0283(14) Uani 1 1 d . . .
H23 H -0.0585 0.6070 0.1622 0.034 Uiso 1 1 calc R . .
C24 C 0.0451(4) 0.6831(3) 0.1307(4) 0.0304(14) Uani 1 1 d . . .
C25 C 0.0068(4) 0.7026(3) 0.0411(4) 0.0360(15) Uani 1 1 d . . .
H25 H -0.0413 0.6693 0.0075 0.043 Uiso 1 1 calc R . .
C26 C 0.0391(5) 0.7701(4) 0.0023(4) 0.0443(17) Uani 1 1 d . . .
H26 H 0.0153 0.7825 -0.0592 0.053 Uiso 1 1 calc R . .
C27 C 0.1047(5) 0.8192(4) 0.0516(4) 0.0434(18) Uani 1 1 d . . .
H27 H 0.1259 0.8664 0.0242 0.052 Uiso 1 1 calc R . .
C28 C 0.1417(4) 0.8023(4) 0.1409(4) 0.0412(16) Uani 1 1 d . . .
H28 H 0.1877 0.8379 0.1742 0.049 Uiso 1 1 calc R . .
C29 C 0.1116(4) 0.7329(3) 0.1822(4) 0.0312(14) Uani 1 1 d . . .
C30 C 0.1484(4) 0.7182(4) 0.2796(4) 0.0432(17) Uani 1 1 d . . .
H30A H 0.1040 0.6844 0.3042 0.065 Uiso 1 1 calc R . .
H30B H 0.1572 0.7714 0.3112 0.065 Uiso 1 1 calc R . .
H30C H 0.2080 0.6890 0.2875 0.065 Uiso 1 1 calc R . .
O1 O 0.2540(2) 0.5999(2) 0.1635(2) 0.0283(9) Uani 1 1 d . . .
C31 C 0.2693(4) 0.6151(3) 0.0826(4) 0.0273(13) Uani 1 1 d . . .
C32 C 0.2216(4) 0.5767(3) 0.0053(4) 0.0286(14) Uani 1 1 d . . .
C33 C 0.2398(4) 0.5916(4) -0.0796(4) 0.0337(15) Uani 1 1 d . . .
H33 H 0.2056 0.5637 -0.1308 0.040 Uiso 1 1 calc R . .
C34 C 0.3080(4) 0.6472(4) -0.0880(4) 0.0383(16) Uani 1 1 d . . .
H34 H 0.3217 0.6578 -0.1455 0.046 Uiso 1 1 calc R . .
C35 C 0.3567(4) 0.6876(4) -0.0138(4) 0.0379(16) Uani 1 1 d . . .
H35 H 0.4038 0.7263 -0.0197 0.045 Uiso 1 1 calc R . .
C36 C 0.3366(4) 0.6716(3) 0.0692(4) 0.0330(15) Uani 1 1 d . . .
S1 S 0.19841(10) 0.09610(9) 0.16179(10) 0.0298(4) Uani 1 1 d . . .
O2 O 0.2468(3) 0.1251(2) 0.0944(2) 0.0419(11) Uani 1 1 d . . .
O3 O 0.1240(3) 0.1476(2) 0.1765(3) 0.0380(10) Uani 1 1 d . . .
O4 O 0.1802(3) 0.0097(2) 0.1598(3) 0.0398(11) Uani 1 1 d . . .
C37 C 0.2847(4) 0.1096(4) 0.2644(4) 0.0378(16) Uani 1 1 d . . .
F1 F 0.2495(3) 0.0868(2) 0.3353(2) 0.0534(10) Uani 1 1 d . . .
F2 F 0.3598(3) 0.0655(3) 0.2654(2) 0.0651(12) Uani 1 1 d . . .
F3 F 0.3098(2) 0.1885(2) 0.2774(2) 0.0514(10) 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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 130.76(16) . . ?
O1 Fe1 N3 110.40(17) . . ?
N1 Fe1 N3 97.81(17) . . ?
O1 Fe1 N2 127.84(16) . . ?
N1 Fe1 N2 88.44(16) . . ?
N3 Fe1 N2 92.66(16) . . ?
C7 N1 C1 119.1(5) . . ?
C7 N1 Fe1 126.2(4) . . ?
C1 N1 Fe1 114.7(3) . . ?
C15 N2 C3 114.8(4) . . ?
C15 N2 Fe1 134.7(4) . . ?
C3 N2 Fe1 110.5(3) . . ?
C23 N3 C5 116.2(5) . . ?
C23 N3 Fe1 131.4(4) . . ?
C5 N3 Fe1 112.3(3) . . ?
N1 C1 C6 111.5(4) . . ?
N1 C1 C2 107.3(4) . . ?
C6 C1 C2 111.5(4) . . ?
N1 C1 H1 108.8 . . ?
C6 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C3 C2 C1 114.0(4) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 112.6(4) . . ?
N2 C3 C2 111.6(4) . . ?
C4 C3 C2 110.6(5) . . ?
N2 C3 H3 107.2 . . ?
C4 C3 H3 107.2 . . ?
C2 C3 H3 107.2 . . ?
C3 C4 C5 115.4(4) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C4 108.6(4) . . ?
N3 C5 C6 111.3(4) . . ?
C4 C5 C6 111.7(4) . . ?
N3 C5 H5 108.4 . . ?
C4 C5 H5 108.4 . . ?
C6 C5 H5 108.4 . . ?
C1 C6 C5 115.9(5) . . ?
C1 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
C1 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N1 C7 C8 121.5(5) . . ?
N1 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C13 119.7(5) . . ?
C9 C8 C7 119.2(5) . . ?
C13 C8 C7 121.1(5) . . ?
C8 C9 C10 122.0(5) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 118.3(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 122.4(6) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 117.0(5) . . ?
C12 C13 C14 122.1(5) . . ?
C8 C13 C14 120.9(5) . . ?
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 . . ?
N2 C15 C16 130.7(5) . . ?
N2 C15 H15 114.7 . . ?
C16 C15 H15 114.7 . . ?
C21 C16 C17 117.3(5) . . ?
C21 C16 C15 119.5(5) . . ?
C17 C16 C15 123.2(5) . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 119.6(5) . . ?
C20 C21 C22 118.8(5) . . ?
C16 C21 C22 121.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 125.0(5) . . ?
N3 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C29 C24 C25 121.3(5) . . ?
C29 C24 C23 121.6(5) . . ?
C25 C24 C23 117.0(5) . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 117.6(5) . . ?
C24 C29 C30 122.9(5) . . ?
C28 C29 C30 119.4(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O1 Fe1 140.1(3) . . ?
O1 C31 C32 123.8(5) . . ?
O1 C31 C36 121.3(5) . . ?
C32 C31 C36 114.9(5) . . ?
C31 C32 C33 123.3(5) . . ?
C31 C32 Cl1 118.1(4) . . ?
C33 C32 Cl1 118.6(4) . . ?
C34 C33 C32 118.8(5) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 123.2(6) . . ?
C35 C36 Cl2 119.1(5) . . ?
C31 C36 Cl2 117.7(4) . . ?
O4 S1 O3 115.4(2) . . ?
O4 S1 O2 115.0(2) . . ?
O3 S1 O2 115.3(3) . . ?
O4 S1 C37 103.4(3) . . ?
O3 S1 C37 102.7(3) . . ?
O2 S1 C37 102.3(3) . . ?
F2 C37 F3 108.0(5) . . ?
F2 C37 F1 107.7(5) . . ?
F3 C37 F1 106.5(5) . . ?
F2 C37 S1 112.7(4) . . ?
F3 C37 S1 111.6(4) . . ?
F1 C37 S1 110.1(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 O1 1.865(3) . ?
Fe1 N1 2.061(5) . ?
Fe1 N3 2.070(5) . ?
Fe1 N2 2.132(4) . ?
Cl1 C32 1.745(6) . ?
Cl2 C36 1.723(6) . ?
N1 C7 1.265(6) . ?
N1 C1 1.475(6) . ?
N2 C15 1.263(6) . ?
N2 C3 1.496(6) . ?
N3 C23 1.268(6) . ?
N3 C5 1.480(6) . ?
C1 C6 1.516(7) . ?
C1 C2 1.536(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.519(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.521(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(7) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.446(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(7) . ?
C8 C13 1.425(7) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.479(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.444(7) . ?
C15 H15 0.9500 . ?
C16 C21 1.412(7) . ?
C16 C17 1.418(7) . ?
C17 C18 1.351(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.500(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.467(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.379(8) . ?
C24 C25 1.400(8) . ?
C25 C26 1.368(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.350(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.487(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.317(6) . ?
C31 C32 1.385(7) . ?
C31 C36 1.390(7) . ?
C32 C33 1.390(7) . ?
C33 C34 1.369(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9500 . ?
S1 O4 1.419(4) . ?
S1 O3 1.426(4) . ?
S1 O2 1.438(4) . ?
S1 C37 1.812(6) . ?
C37 F2 1.310(6) . ?
C37 F3 1.329(6) . ?
C37 F1 1.336(6) . ?
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
O1 Fe1 N1 C7 16.7(5) . . . . ?
N3 Fe1 N1 C7 142.4(4) . . . . ?
N2 Fe1 N1 C7 -125.1(5) . . . . ?
O1 Fe1 N1 C1 -162.1(3) . . . . ?
N3 Fe1 N1 C1 -36.4(4) . . . . ?
N2 Fe1 N1 C1 56.0(3) . . . . ?
O1 Fe1 N2 C15 -16.2(6) . . . . ?
N1 Fe1 N2 C15 127.5(5) . . . . ?
N3 Fe1 N2 C15 -134.7(5) . . . . ?
O1 Fe1 N2 C3 164.7(3) . . . . ?
N1 Fe1 N2 C3 -51.6(3) . . . . ?
N3 Fe1 N2 C3 46.2(3) . . . . ?
O1 Fe1 N3 C23 0.3(5) . . . . ?
N1 Fe1 N3 C23 -138.7(5) . . . . ?
N2 Fe1 N3 C23 132.5(5) . . . . ?
O1 Fe1 N3 C5 176.9(3) . . . . ?
N1 Fe1 N3 C5 38.0(3) . . . . ?
N2 Fe1 N3 C5 -50.8(3) . . . . ?
C7 N1 C1 C6 -125.6(5) . . . . ?
Fe1 N1 C1 C6 53.3(5) . . . . ?
C7 N1 C1 C2 112.0(5) . . . . ?
Fe1 N1 C1 C2 -69.0(5) . . . . ?
N1 C1 C2 C3 71.6(6) . . . . ?
C6 C1 C2 C3 -50.7(6) . . . . ?
C15 N2 C3 C4 121.0(5) . . . . ?
Fe1 N2 C3 C4 -59.7(5) . . . . ?
C15 N2 C3 C2 -113.9(5) . . . . ?
Fe1 N2 C3 C2 65.4(5) . . . . ?
C1 C2 C3 N2 -72.9(6) . . . . ?
C1 C2 C3 C4 53.3(6) . . . . ?
N2 C3 C4 C5 73.3(6) . . . . ?
C2 C3 C4 C5 -52.3(6) . . . . ?
C23 N3 C5 C4 -116.6(5) . . . . ?
Fe1 N3 C5 C4 66.2(4) . . . . ?
C23 N3 C5 C6 120.1(5) . . . . ?
Fe1 N3 C5 C6 -57.1(5) . . . . ?
C3 C4 C5 N3 -75.0(6) . . . . ?
C3 C4 C5 C6 48.0(6) . . . . ?
N1 C1 C6 C5 -73.2(6) . . . . ?
C2 C1 C6 C5 46.7(6) . . . . ?
N3 C5 C6 C1 76.4(6) . . . . ?
C4 C5 C6 C1 -45.2(6) . . . . ?
C1 N1 C7 C8 -170.3(5) . . . . ?
Fe1 N1 C7 C8 10.9(7) . . . . ?
N1 C7 C8 C9 37.8(8) . . . . ?
N1 C7 C8 C13 -142.6(5) . . . . ?
C13 C8 C9 C10 1.8(8) . . . . ?
C7 C8 C9 C10 -178.5(5) . . . . ?
C8 C9 C10 C11 -2.4(9) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C8 0.2(8) . . . . ?
C11 C12 C13 C14 177.8(5) . . . . ?
C9 C8 C13 C12 -0.7(8) . . . . ?
C7 C8 C13 C12 179.7(5) . . . . ?
C9 C8 C13 C14 -178.3(5) . . . . ?
C7 C8 C13 C14 2.1(8) . . . . ?
C3 N2 C15 C16 175.2(5) . . . . ?
Fe1 N2 C15 C16 -3.9(9) . . . . ?
N2 C15 C16 C21 -177.5(5) . . . . ?
N2 C15 C16 C17 -0.4(9) . . . . ?
C21 C16 C17 C18 3.9(8) . . . . ?
C15 C16 C17 C18 -173.3(5) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C16 2.2(8) . . . . ?
C19 C20 C21 C22 -179.7(5) . . . . ?
C17 C16 C21 C20 -4.5(8) . . . . ?
C15 C16 C21 C20 172.8(5) . . . . ?
C17 C16 C21 C22 177.4(5) . . . . ?
C15 C16 C21 C22 -5.3(8) . . . . ?
C5 N3 C23 C24 172.9(5) . . . . ?
Fe1 N3 C23 C24 -10.6(8) . . . . ?
N3 C23 C24 C29 -54.6(8) . . . . ?
N3 C23 C24 C25 129.1(6) . . . . ?
C29 C24 C25 C26 3.3(8) . . . . ?
C23 C24 C25 C26 179.6(5) . . . . ?
C24 C25 C26 C27 -2.7(9) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
C26 C27 C28 C29 0.2(9) . . . . ?
C25 C24 C29 C28 -2.0(8) . . . . ?
C23 C24 C29 C28 -178.1(5) . . . . ?
C25 C24 C29 C30 174.8(5) . . . . ?
C23 C24 C29 C30 -1.3(8) . . . . ?
C27 C28 C29 C24 0.3(8) . . . . ?
C27 C28 C29 C30 -176.7(5) . . . . ?
N1 Fe1 O1 C31 35.8(6) . . . . ?
N3 Fe1 O1 C31 -85.0(5) . . . . ?
N2 Fe1 O1 C31 164.4(5) . . . . ?
Fe1 O1 C31 C32 14.5(9) . . . . ?
Fe1 O1 C31 C36 -165.0(4) . . . . ?
O1 C31 C32 C33 -178.3(5) . . . . ?
C36 C31 C32 C33 1.2(8) . . . . ?
O1 C31 C32 Cl1 2.4(7) . . . . ?
C36 C31 C32 Cl1 -178.0(4) . . . . ?
C31 C32 C33 C34 -0.4(9) . . . . ?
Cl1 C32 C33 C34 178.9(4) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C34 C35 C36 Cl2 -180.0(5) . . . . ?
O1 C31 C36 C35 178.1(5) . . . . ?
C32 C31 C36 C35 -1.4(8) . . . . ?
O1 C31 C36 Cl2 -1.1(7) . . . . ?
C32 C31 C36 Cl2 179.3(4) . . . . ?
O4 S1 C37 F2 58.6(5) . . . . ?
O3 S1 C37 F2 179.0(4) . . . . ?
O2 S1 C37 F2 -61.2(5) . . . . ?
O4 S1 C37 F3 -179.6(4) . . . . ?
O3 S1 C37 F3 -59.3(5) . . . . ?
O2 S1 C37 F3 60.5(5) . . . . ?
O4 S1 C37 F1 -61.6(4) . . . . ?
O3 S1 C37 F1 58.8(5) . . . . ?
O2 S1 C37 F1 178.6(4) . . . . ?
